Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6908. 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 07-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_t sberny_b3lyp.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 -0.62255 0.70005 -0.95541 C 0.98985 1.35654 0.29133 C 0.99128 -1.35679 0.29052 C -0.62255 -0.69928 -0.9562 H -0.29566 1.41503 -1.68606 H -0.29488 -1.41374 -1.68693 C 0.60016 0.70328 1.4528 H 0.13823 1.2482 2.27078 C 0.60078 -0.70469 1.45226 H 0.13919 -1.25058 2.26981 H 0.83709 -2.43013 0.18785 H 0.83514 2.42994 0.18975 C 2.08132 -0.7706 -0.57464 H 3.0551 -1.13601 -0.18322 H 2.01873 -1.15591 -1.60914 C 2.08077 0.77197 -0.57392 H 3.05407 1.1377 -0.18165 H 2.01839 1.15819 -1.60807 C -2.40404 -0.00043 0.32816 H -2.23771 -0.00093 1.41334 H -3.44959 -0.00048 -0.00435 O -1.74947 1.16415 -0.24332 O -1.74905 -1.16435 -0.24435 Add virtual bond connecting atoms C2 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms C3 and C4 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1413 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3993 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0733 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.4115 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3884 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5101 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1427 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.3883 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.5101 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(4,23) 1.4114 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.086 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.408 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.086 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1113 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1057 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1113 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1057 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.0979 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.0972 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.453 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.4531 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.8732 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 87.8674 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 101.9257 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 131.7424 calculate D2E/DX2 analytically ! ! A5 A(4,1,22) 109.2131 calculate D2E/DX2 analytically ! ! A6 A(5,1,22) 111.5657 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 97.5544 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 98.0985 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 95.2607 calculate D2E/DX2 analytically ! ! A10 A(7,2,12) 120.1207 calculate D2E/DX2 analytically ! ! A11 A(7,2,16) 119.9961 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 115.509 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 97.5221 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 98.1016 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 95.2328 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 120.128 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 120.009 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 115.5125 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 107.8506 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 131.7677 calculate D2E/DX2 analytically ! ! A21 A(1,4,23) 109.2213 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 87.8183 calculate D2E/DX2 analytically ! ! A23 A(3,4,23) 101.9216 calculate D2E/DX2 analytically ! ! A24 A(6,4,23) 111.5758 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 120.8901 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 118.0394 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 120.1482 calculate D2E/DX2 analytically ! ! A28 A(3,9,7) 118.0444 calculate D2E/DX2 analytically ! ! A29 A(3,9,10) 120.8897 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 120.1447 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 107.6429 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 111.0941 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8088 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3409 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.206 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.4195 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8073 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 107.6413 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 111.0959 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 109.2056 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.4194 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3429 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 116.3555 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 108.7159 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 108.7107 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 108.0674 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 108.0665 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 106.4973 calculate D2E/DX2 analytically ! ! A49 A(1,22,19) 107.1301 calculate D2E/DX2 analytically ! ! A50 A(4,23,19) 107.1306 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.2503 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.2685 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 63.9922 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 169.2761 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 47.2579 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -69.4814 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,7) 57.6793 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,12) -64.3389 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,16) 178.9218 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0081 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -103.5401 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,23) 109.9976 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 103.6036 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0716 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,23) -146.3908 calculate D2E/DX2 analytically ! ! D16 D(22,1,4,3) -110.0257 calculate D2E/DX2 analytically ! ! D17 D(22,1,4,6) 146.4423 calculate D2E/DX2 analytically ! ! D18 D(22,1,4,23) -0.02 calculate D2E/DX2 analytically ! ! D19 D(2,1,22,19) -108.3963 calculate D2E/DX2 analytically ! ! D20 D(4,1,22,19) 5.5441 calculate D2E/DX2 analytically ! ! D21 D(5,1,22,19) 159.1634 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -103.9162 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) 65.1083 calculate D2E/DX2 analytically ! ! D24 D(12,2,7,8) 0.0431 calculate D2E/DX2 analytically ! ! D25 D(12,2,7,9) 169.0676 calculate D2E/DX2 analytically ! ! D26 D(16,2,7,8) 155.5189 calculate D2E/DX2 analytically ! ! D27 D(16,2,7,9) -35.4566 calculate D2E/DX2 analytically ! ! D28 D(1,2,16,13) -68.1167 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,17) 171.3394 calculate D2E/DX2 analytically ! ! D30 D(1,2,16,18) 56.487 calculate D2E/DX2 analytically ! ! D31 D(7,2,16,13) 33.7475 calculate D2E/DX2 analytically ! ! D32 D(7,2,16,17) -86.7964 calculate D2E/DX2 analytically ! ! D33 D(7,2,16,18) 158.3512 calculate D2E/DX2 analytically ! ! D34 D(12,2,16,13) -169.6938 calculate D2E/DX2 analytically ! ! D35 D(12,2,16,17) 69.7623 calculate D2E/DX2 analytically ! ! D36 D(12,2,16,18) -45.0901 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,1) 57.2631 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,6) -169.2617 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,23) -57.6652 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) 179.2815 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,6) -47.2433 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,23) 64.3532 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,1) -63.9808 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,6) 69.4944 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,23) -178.9091 calculate D2E/DX2 analytically ! ! D46 D(4,3,9,7) -65.0915 calculate D2E/DX2 analytically ! ! D47 D(4,3,9,10) 103.9386 calculate D2E/DX2 analytically ! ! D48 D(11,3,9,7) -169.0362 calculate D2E/DX2 analytically ! ! D49 D(11,3,9,10) -0.0062 calculate D2E/DX2 analytically ! ! D50 D(13,3,9,7) 35.4239 calculate D2E/DX2 analytically ! ! D51 D(13,3,9,10) -155.5461 calculate D2E/DX2 analytically ! ! D52 D(4,3,13,14) -171.342 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,15) -56.492 calculate D2E/DX2 analytically ! ! D54 D(4,3,13,16) 68.1117 calculate D2E/DX2 analytically ! ! D55 D(9,3,13,14) 86.8459 calculate D2E/DX2 analytically ! ! D56 D(9,3,13,15) -158.3041 calculate D2E/DX2 analytically ! ! D57 D(9,3,13,16) -33.7004 calculate D2E/DX2 analytically ! ! D58 D(11,3,13,14) -69.7748 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,15) 45.0752 calculate D2E/DX2 analytically ! ! D60 D(11,3,13,16) 169.6788 calculate D2E/DX2 analytically ! ! D61 D(1,4,23,19) -5.5121 calculate D2E/DX2 analytically ! ! D62 D(3,4,23,19) 108.4041 calculate D2E/DX2 analytically ! ! D63 D(6,4,23,19) -159.209 calculate D2E/DX2 analytically ! ! D64 D(2,7,9,3) 0.0138 calculate D2E/DX2 analytically ! ! D65 D(2,7,9,10) -169.1011 calculate D2E/DX2 analytically ! ! D66 D(8,7,9,3) 169.1228 calculate D2E/DX2 analytically ! ! D67 D(8,7,9,10) 0.0079 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0265 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 119.6182 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -124.9993 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -119.6745 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0297 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.3528 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 124.9451 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.4101 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0276 calculate D2E/DX2 analytically ! ! D77 D(20,19,22,1) 108.2231 calculate D2E/DX2 analytically ! ! D78 D(21,19,22,1) -124.6519 calculate D2E/DX2 analytically ! ! D79 D(23,19,22,1) -8.7504 calculate D2E/DX2 analytically ! ! D80 D(20,19,23,4) -108.2384 calculate D2E/DX2 analytically ! ! D81 D(21,19,23,4) 124.6407 calculate D2E/DX2 analytically ! ! D82 D(22,19,23,4) 8.7386 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 -0.622552 0.700053 -0.955411 2 6 0 0.989849 1.356544 0.291329 3 6 0 0.991275 -1.356790 0.290519 4 6 0 -0.622545 -0.699284 -0.956204 5 1 0 -0.295664 1.415028 -1.686059 6 1 0 -0.294884 -1.413742 -1.686925 7 6 0 0.600158 0.703282 1.452795 8 1 0 0.138234 1.248203 2.270777 9 6 0 0.600775 -0.704686 1.452261 10 1 0 0.139192 -1.250582 2.269807 11 1 0 0.837091 -2.430129 0.187849 12 1 0 0.835135 2.429943 0.189751 13 6 0 2.081319 -0.770602 -0.574644 14 1 0 3.055095 -1.136013 -0.183222 15 1 0 2.018727 -1.155905 -1.609136 16 6 0 2.080765 0.771966 -0.573920 17 1 0 3.054074 1.137701 -0.181650 18 1 0 2.018395 1.158190 -1.608073 19 6 0 -2.404036 -0.000434 0.328155 20 1 0 -2.237709 -0.000933 1.413341 21 1 0 -3.449591 -0.000477 -0.004349 22 8 0 -1.749469 1.164151 -0.243324 23 8 0 -1.749050 -1.164349 -0.244350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.141303 0.000000 3 C 2.896098 2.713334 0.000000 4 C 1.399337 2.895269 2.142673 0.000000 5 H 1.073262 2.359243 3.639512 2.260499 0.000000 6 H 2.260665 3.638477 2.359604 1.073203 2.828770 7 C 2.700831 1.388385 2.397448 3.043923 3.340881 8 H 3.359695 2.157591 3.381581 3.845113 3.984049 9 C 3.044126 2.397459 1.388299 2.701341 3.891766 10 H 3.845421 3.381582 2.157523 3.360256 4.789932 11 H 3.638082 3.791165 1.089206 2.536773 4.424918 12 H 2.535501 1.089238 3.791290 3.637321 2.414005 13 C 3.101407 2.542826 1.510073 2.731585 3.415007 14 H 4.182404 3.271587 2.128973 3.783288 4.471456 15 H 3.293674 3.314024 2.169032 2.758830 3.460061 16 C 2.731049 1.510127 2.542803 3.101387 2.701443 17 H 3.782568 2.128997 3.271172 4.182341 3.682513 18 H 2.758706 2.169096 3.314325 3.293889 2.329574 19 C 2.304758 3.655298 3.656399 2.304708 3.241269 20 H 2.951457 3.676790 3.677692 2.951473 3.922087 21 H 3.063888 4.651619 4.652722 3.063747 3.844354 22 O 1.411523 2.797630 3.761889 2.291407 2.063486 23 O 2.291419 3.760774 2.798660 1.411395 3.293029 6 7 8 9 10 6 H 0.000000 7 C 3.891109 0.000000 8 H 4.789253 1.086005 0.000000 9 C 3.340577 1.407968 2.167415 0.000000 10 H 3.983814 2.167391 2.498785 1.086022 0.000000 11 H 2.414371 3.387402 4.284521 2.152147 2.492578 12 H 4.424112 2.152174 2.492559 3.387441 4.284534 13 C 2.701322 2.911474 3.993441 2.510916 3.477519 14 H 3.682474 3.476532 4.496073 2.980694 3.812213 15 H 2.329233 3.852835 4.936569 3.403871 4.311359 16 C 3.414646 2.510874 3.477431 2.911405 3.993393 17 H 4.471156 2.980241 3.811657 3.476022 4.495562 18 H 3.460103 3.404005 4.311448 3.852999 4.936754 19 C 3.241375 3.284085 3.434532 3.284581 3.435243 20 H 3.922021 2.924203 2.817915 2.924684 2.818655 21 H 3.844549 4.361079 4.428080 4.361546 4.428760 22 O 3.293225 2.934275 3.145026 3.448363 3.964064 23 O 2.063448 3.447771 3.963346 2.934528 3.145454 11 12 13 14 15 11 H 0.000000 12 H 4.860073 0.000000 13 C 2.209871 3.518631 0.000000 14 H 2.594604 4.217034 1.111295 0.000000 15 H 2.499813 4.182725 1.105690 1.762863 0.000000 16 C 3.518583 2.209904 1.542568 2.177693 2.189111 17 H 4.216747 2.594517 2.177686 2.273715 2.893145 18 H 4.182923 2.499926 2.189103 2.892804 2.314095 19 C 4.053148 4.051928 4.639678 5.599389 4.964780 20 H 4.105754 4.104717 4.816480 5.643686 5.346641 21 H 4.931104 4.929857 5.613314 6.605481 5.814882 22 O 4.449163 2.910320 4.304414 5.327119 4.631134 23 O 2.911549 4.448077 3.864694 4.804617 4.007350 16 17 18 19 20 16 C 0.000000 17 H 1.111291 0.000000 18 H 1.105681 1.762876 0.000000 19 C 4.639373 5.598769 4.964805 0.000000 20 H 4.816201 5.643000 5.346675 1.097859 0.000000 21 H 5.613013 6.604888 5.814921 1.097153 1.865075 22 O 3.864427 4.804012 4.007415 1.453033 2.083348 23 O 4.304116 5.326666 4.631152 1.453089 2.083330 21 22 23 21 H 0.000000 22 O 2.074580 0.000000 23 O 2.074618 2.328500 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 -0.622552 0.700053 -0.955411 2 6 0 0.989849 1.356544 0.291329 3 6 0 0.991275 -1.356790 0.290519 4 6 0 -0.622545 -0.699284 -0.956204 5 1 0 -0.295664 1.415028 -1.686059 6 1 0 -0.294884 -1.413742 -1.686925 7 6 0 0.600158 0.703282 1.452795 8 1 0 0.138234 1.248203 2.270777 9 6 0 0.600775 -0.704686 1.452261 10 1 0 0.139192 -1.250582 2.269807 11 1 0 0.837091 -2.430129 0.187849 12 1 0 0.835135 2.429943 0.189751 13 6 0 2.081319 -0.770602 -0.574644 14 1 0 3.055095 -1.136013 -0.183222 15 1 0 2.018727 -1.155905 -1.609136 16 6 0 2.080765 0.771966 -0.573920 17 1 0 3.054074 1.137701 -0.181650 18 1 0 2.018395 1.158190 -1.608073 19 6 0 -2.404036 -0.000434 0.328155 20 1 0 -2.237709 -0.000933 1.413341 21 1 0 -3.449591 -0.000477 -0.004349 22 8 0 -1.749469 1.164151 -0.243324 23 8 0 -1.749050 -1.164349 -0.244350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533722 1.0814052 0.9942662 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.176452596297 1.322908568791 -1.805465111301 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 -1.176452596297 1.322908568791 -1.805465111301 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 -1.176452596297 1.322908568791 -1.805465111301 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.176452596297 1.322908568791 -1.805465111301 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.870543691127 2.563496814080 0.550532047613 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 1.870543691127 2.563496814080 0.550532047613 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 1.870543691127 2.563496814080 0.550532047613 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.870543691127 2.563496814080 0.550532047613 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.873238518985 -2.563961352926 0.549001369445 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 1.873238518985 -2.563961352926 0.549001369445 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 1.873238518985 -2.563961352926 0.549001369445 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.873238518985 -2.563961352926 0.549001369445 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.176439327785 -1.321455128823 -1.806963664124 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 -1.176439327785 -1.321455128823 -1.806963664124 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 -1.176439327785 -1.321455128823 -1.806963664124 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.176439327785 -1.321455128823 -1.806963664124 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.558723820827 2.674015520095 -3.186189730842 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 -0.558723820827 2.674015520095 -3.186189730842 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.557249752715 -2.671585072805 -3.187826233673 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 -0.557249752715 -2.671585072805 -3.187826233673 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.134134443550 1.329010529800 2.745384700271 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 1.134134443550 1.329010529800 2.745384700271 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 1.134134443550 1.329010529800 2.745384700271 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.134134443550 1.329010529800 2.745384700271 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.261224573600 2.358761970513 4.291146661901 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 0.261224573600 2.358761970513 4.291146661901 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.135300445253 -1.331663394049 2.744375586516 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 1.135300445253 -1.331663394049 2.744375586516 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 1.135300445253 -1.331663394049 2.744375586516 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.135300445253 -1.331663394049 2.744375586516 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.263035003429 -2.363257344422 4.289313627552 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 0.263035003429 -2.363257344422 4.289313627552 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.581873015923 -4.592278115126 0.354983187382 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 1.581873015923 -4.592278115126 0.354983187382 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.578176571191 4.591926950924 0.358577446487 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 1.578176571191 4.591926950924 0.358577446487 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.933123134844 -1.456226539048 -1.085919760860 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 3.933123134844 -1.456226539048 -1.085919760860 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 3.933123134844 -1.456226539048 -1.085919760860 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.933123134844 -1.456226539048 -1.085919760860 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 5.773293100179 -2.146753226858 -0.346239378474 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 5.773293100179 -2.146753226858 -0.346239378474 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 3.814841407867 -2.184343689036 -3.040826327522 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 3.814841407867 -2.184343689036 -3.040826327522 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 3.932076181999 1.458804522289 -1.084551599140 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 3.932076181999 1.458804522289 -1.084551599140 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 3.932076181999 1.458804522289 -1.084551599140 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 3.932076181999 1.458804522289 -1.084551599140 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 5.771363624105 2.149943537620 -0.343268728993 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 5.771363624105 2.149943537620 -0.343268728993 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 3.814213951933 2.188662106434 -3.038817548642 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 3.814213951933 2.188662106434 -3.038817548642 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 -4.542969446176 -0.000820072326 0.620123102183 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 C19 Shell 54 SP 3 bf 142 - 145 -4.542969446176 -0.000820072326 0.620123102183 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 C19 Shell 55 SP 1 bf 146 - 149 -4.542969446176 -0.000820072326 0.620123102183 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 -4.542969446176 -0.000820072326 0.620123102183 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -4.228656967657 -0.001763040861 2.670827445424 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -4.228656967657 -0.001763040861 2.670827445424 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.518782053044 -0.000901360757 -0.008218395906 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.518782053044 -0.000901360757 -0.008218395906 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.306017114199 2.199926655052 -0.459815698513 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 O22 Shell 62 SP 3 bf 161 - 164 -3.306017114199 2.199926655052 -0.459815698513 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 O22 Shell 63 SP 1 bf 165 - 168 -3.306017114199 2.199926655052 -0.459815698513 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.306017114199 2.199926655052 -0.459815698513 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.305225251675 -2.200300645360 -0.461754557525 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 O23 Shell 66 SP 3 bf 176 - 179 -3.305225251675 -2.200300645360 -0.461754557525 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 O23 Shell 67 SP 1 bf 180 - 183 -3.305225251675 -2.200300645360 -0.461754557525 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.305225251675 -2.200300645360 -0.461754557525 0.8000000000D+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 658.6014965654 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= 9.76D-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=164757868. 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) = -500.485119186 A.U. after 15 cycles NFock= 15 Conv=0.35D-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= 1.54D-01 2.24D-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= 3.73D-02 5.21D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.51D-04 1.89D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-06 1.36D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.54D-09 5.61D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.44D-12 2.00D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.75D-15 5.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 390 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 -- -19.16392 -19.16388 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18712 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73812 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58893 -0.52807 -0.50099 -0.49187 -0.47368 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41044 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36042 -0.35581 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00593 0.01910 0.07806 0.10109 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19400 Alpha virt. eigenvalues -- 0.20106 0.20492 0.24264 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30903 0.31326 0.32775 0.36082 0.43472 Alpha virt. eigenvalues -- 0.46752 0.47745 0.49765 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56856 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64147 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68820 0.70221 0.72662 0.74491 0.77438 Alpha virt. eigenvalues -- 0.77590 0.80107 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84877 0.86325 0.86490 0.88049 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89325 0.90782 0.93822 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06445 1.08625 1.12204 1.14491 1.14720 Alpha virt. eigenvalues -- 1.19657 1.22470 1.23176 1.24548 1.29742 Alpha virt. eigenvalues -- 1.34487 1.37465 1.43126 1.44012 1.46357 Alpha virt. eigenvalues -- 1.47634 1.48044 1.54389 1.58073 1.63309 Alpha virt. eigenvalues -- 1.65280 1.65750 1.71055 1.72673 1.75630 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85411 1.86717 1.89052 Alpha virt. eigenvalues -- 1.90426 1.93704 1.97109 1.98523 1.99432 Alpha virt. eigenvalues -- 2.01697 2.02783 2.02906 2.07052 2.09495 Alpha virt. eigenvalues -- 2.12020 2.15212 2.17241 2.19873 2.24158 Alpha virt. eigenvalues -- 2.24888 2.28818 2.29746 2.31931 2.32810 Alpha virt. eigenvalues -- 2.36712 2.40700 2.41052 2.44796 2.45853 Alpha virt. eigenvalues -- 2.46222 2.51505 2.54845 2.59469 2.63289 Alpha virt. eigenvalues -- 2.65851 2.68554 2.69546 2.70091 2.73518 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85337 2.86958 2.93930 Alpha virt. eigenvalues -- 3.12533 3.13296 4.01600 4.11845 4.15136 Alpha virt. eigenvalues -- 4.24720 4.28718 4.38998 4.42129 4.46474 Alpha virt. eigenvalues -- 4.52189 4.64571 4.89269 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16392 -19.16388 -10.28646 -10.24268 -10.24215 1 1 C 1S -0.00001 0.00000 -0.00015 0.70554 -0.69897 2 2S 0.00006 0.00025 -0.00042 0.03488 -0.03565 3 2PX 0.00006 -0.00027 -0.00001 -0.00032 0.00027 4 2PY 0.00002 0.00015 0.00014 0.00022 0.00013 5 2PZ -0.00004 0.00017 0.00000 0.00054 -0.00063 6 3S 0.00024 -0.00208 0.00097 -0.00817 0.02098 7 3PX -0.00051 0.00110 -0.00072 -0.00014 -0.00040 8 3PY 0.00001 -0.00074 -0.00052 -0.00075 -0.00507 9 3PZ 0.00041 -0.00071 0.00075 -0.00106 0.00366 10 4XX -0.00004 0.00013 0.00007 -0.00636 0.00602 11 4YY -0.00011 0.00009 -0.00004 -0.00640 0.00569 12 4ZZ -0.00004 0.00005 -0.00006 -0.00636 0.00597 13 4XY -0.00002 -0.00009 0.00004 -0.00007 -0.00005 14 4XZ 0.00002 -0.00007 -0.00015 -0.00017 0.00015 15 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00003 16 2 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 17 2S 0.00002 -0.00010 0.00017 -0.00048 0.00101 18 2PX 0.00000 -0.00007 -0.00002 0.00004 0.00003 19 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 20 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 21 3S -0.00035 0.00088 -0.00123 0.00203 -0.00437 22 3PX 0.00007 0.00025 0.00029 -0.00111 0.00154 23 3PY 0.00018 -0.00032 0.00060 -0.00032 0.00116 24 3PZ -0.00007 -0.00033 -0.00042 -0.00013 -0.00011 25 4XX -0.00002 0.00004 0.00004 -0.00004 0.00007 26 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 27 4ZZ 0.00001 0.00002 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 0.00001 0.00002 0.00001 0.00001 -0.00004 31 3 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 32 2S -0.00010 0.00001 0.00017 -0.00047 -0.00102 33 2PX -0.00007 -0.00001 -0.00002 0.00005 -0.00003 34 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 35 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 36 3S 0.00091 -0.00026 -0.00122 0.00198 0.00439 37 3PX 0.00025 0.00009 0.00029 -0.00110 -0.00155 38 3PY 0.00034 -0.00015 -0.00060 0.00030 0.00116 39 3PZ -0.00032 -0.00010 -0.00042 -0.00013 0.00011 40 4XX 0.00004 -0.00001 0.00004 -0.00004 -0.00007 41 4YY 0.00001 -0.00001 0.00004 -0.00019 -0.00026 42 4ZZ 0.00002 0.00001 0.00005 -0.00011 -0.00018 43 4XY 0.00002 0.00001 0.00003 -0.00010 -0.00017 44 4XZ -0.00001 0.00001 0.00003 0.00010 0.00014 45 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 46 4 C 1S 0.00000 -0.00001 -0.00015 0.69861 0.70590 47 2S 0.00024 0.00008 -0.00042 0.03452 0.03599 48 2PX -0.00028 0.00003 -0.00001 -0.00032 -0.00027 49 2PY -0.00015 -0.00003 -0.00014 -0.00022 0.00013 50 2PZ 0.00017 -0.00002 0.00000 0.00053 0.00063 51 3S -0.00210 0.00005 0.00097 -0.00795 -0.02105 52 3PX 0.00114 -0.00040 -0.00072 -0.00015 0.00040 53 3PY 0.00074 0.00006 0.00052 0.00081 -0.00506 54 3PZ -0.00075 0.00035 0.00075 -0.00101 -0.00367 55 4XX 0.00014 -0.00003 0.00007 -0.00631 -0.00608 56 4YY 0.00010 -0.00010 -0.00004 -0.00634 -0.00575 57 4ZZ 0.00006 -0.00003 -0.00006 -0.00630 -0.00604 58 4XY 0.00009 0.00002 -0.00004 0.00007 -0.00005 59 4XZ -0.00008 0.00001 -0.00015 -0.00017 -0.00015 60 4YZ -0.00007 -0.00003 -0.00001 0.00011 0.00003 61 5 H 1S 0.00006 0.00011 0.00006 -0.00022 0.00011 62 2S 0.00012 0.00010 0.00034 0.00161 -0.00051 63 6 H 1S 0.00010 0.00007 0.00006 -0.00022 -0.00011 64 2S 0.00008 0.00012 0.00034 0.00161 0.00053 65 7 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 66 2S -0.00006 0.00005 -0.00013 -0.00024 0.00048 67 2PX 0.00002 -0.00006 0.00009 0.00004 0.00000 68 2PY 0.00001 0.00002 0.00002 0.00005 0.00004 69 2PZ 0.00000 -0.00003 -0.00001 0.00016 -0.00016 70 3S 0.00071 -0.00059 0.00132 -0.00004 -0.00142 71 3PX -0.00005 0.00005 -0.00006 -0.00006 0.00032 72 3PY -0.00020 0.00020 0.00025 -0.00031 0.00161 73 3PZ -0.00021 0.00022 -0.00036 -0.00015 -0.00004 74 4XX -0.00004 0.00007 -0.00011 -0.00014 0.00018 75 4YY -0.00002 0.00005 -0.00006 -0.00013 0.00015 76 4ZZ -0.00002 0.00004 -0.00004 -0.00011 0.00011 77 4XY 0.00002 -0.00001 -0.00002 0.00006 -0.00008 78 4XZ 0.00000 0.00002 -0.00002 0.00006 -0.00005 79 4YZ 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 80 8 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 81 2S 0.00002 -0.00003 -0.00023 -0.00002 -0.00006 82 9 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00016 83 2S 0.00006 -0.00006 -0.00013 -0.00024 -0.00048 84 2PX -0.00006 0.00001 0.00009 0.00004 0.00000 85 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00004 86 2PZ -0.00003 0.00000 -0.00001 0.00016 0.00016 87 3S -0.00065 0.00065 0.00131 -0.00005 0.00142 88 3PX 0.00005 -0.00004 -0.00006 -0.00006 -0.00032 89 3PY -0.00022 0.00018 -0.00025 0.00030 0.00161 90 3PZ 0.00024 -0.00019 -0.00036 -0.00015 0.00004 91 4XX 0.00007 -0.00003 -0.00011 -0.00013 -0.00018 92 4YY 0.00006 -0.00002 -0.00006 -0.00012 -0.00015 93 4ZZ 0.00004 -0.00002 -0.00004 -0.00011 -0.00011 94 4XY 0.00001 -0.00002 0.00002 -0.00006 -0.00008 95 4XZ 0.00002 0.00000 -0.00002 0.00006 0.00005 96 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00002 97 10 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 98 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 99 11 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 100 2S 0.00004 -0.00003 -0.00016 -0.00016 -0.00019 101 12 H 1S 0.00000 0.00002 0.00001 -0.00011 0.00014 102 2S -0.00003 0.00003 -0.00016 -0.00016 0.00019 103 13 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 104 2S 0.00014 -0.00002 -0.00005 -0.00012 -0.00011 105 2PX -0.00001 0.00001 0.00001 0.00013 0.00014 106 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 107 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 108 3S -0.00098 0.00023 0.00014 0.00028 -0.00031 109 3PX 0.00049 -0.00014 -0.00023 -0.00036 -0.00040 110 3PY -0.00004 0.00015 0.00017 -0.00004 -0.00019 111 3PZ -0.00012 0.00000 0.00008 -0.00035 -0.00053 112 4XX 0.00000 0.00000 0.00000 -0.00004 -0.00002 113 4YY 0.00003 0.00000 -0.00003 -0.00006 -0.00005 114 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 115 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 116 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 117 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 118 14 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 119 2S -0.00009 0.00004 0.00008 0.00039 0.00043 120 15 H 1S 0.00007 -0.00001 -0.00002 -0.00005 -0.00005 121 2S -0.00003 0.00001 0.00006 -0.00037 -0.00027 122 16 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00004 123 2S -0.00003 0.00014 -0.00005 -0.00012 0.00011 124 2PX 0.00001 -0.00001 0.00001 0.00014 -0.00013 125 2PY -0.00002 -0.00001 0.00004 0.00003 0.00001 126 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 127 3S 0.00032 -0.00095 0.00014 0.00027 0.00031 128 3PX -0.00019 0.00048 -0.00023 -0.00037 0.00039 129 3PY -0.00015 0.00003 -0.00017 0.00004 -0.00019 130 3PZ 0.00002 -0.00012 0.00008 -0.00035 0.00053 131 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 132 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 133 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 134 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 135 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 136 4YZ 0.00000 -0.00001 -0.00001 0.00003 -0.00006 137 17 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 138 2S 0.00005 -0.00009 0.00008 0.00039 -0.00042 139 18 H 1S -0.00002 0.00007 -0.00002 -0.00005 0.00005 140 2S 0.00001 -0.00003 0.00006 -0.00037 0.00027 141 19 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 142 2S 0.00018 0.00020 0.04856 -0.00063 0.00000 143 2PX 0.00012 0.00013 0.00075 0.00005 0.00000 144 2PY -0.00030 0.00027 0.00000 0.00000 0.00012 145 2PZ -0.00012 -0.00013 -0.00055 -0.00008 0.00000 146 3S -0.00184 -0.00202 -0.01419 0.00283 0.00001 147 3PX -0.00039 -0.00043 -0.00099 0.00136 0.00001 148 3PY 0.00080 -0.00073 0.00000 0.00000 0.00018 149 3PZ 0.00040 0.00044 0.00022 -0.00067 0.00000 150 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 151 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 152 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 153 4XY -0.00013 0.00012 0.00000 0.00000 0.00000 154 4XZ -0.00007 -0.00008 0.00003 -0.00022 0.00000 155 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 156 20 H 1S 0.00010 0.00011 -0.00007 -0.00013 0.00000 157 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 158 21 H 1S 0.00011 0.00012 -0.00019 -0.00008 0.00000 159 2S 0.00006 0.00006 0.00242 0.00011 0.00000 160 22 O 1S -0.04517 0.99169 -0.00008 -0.00004 0.00015 161 2S -0.00111 0.02570 -0.00008 0.00002 0.00046 162 2PX -0.00002 0.00024 0.00008 -0.00008 0.00005 163 2PY 0.00005 -0.00086 0.00000 -0.00003 -0.00004 164 2PZ 0.00002 -0.00009 -0.00006 0.00007 -0.00001 165 3S -0.00074 0.01300 0.00171 0.00049 -0.00429 166 3PX -0.00012 0.00037 -0.00059 0.00046 -0.00080 167 3PY -0.00008 -0.00039 0.00011 0.00059 0.00050 168 3PZ 0.00002 -0.00015 0.00043 -0.00024 0.00001 169 4XX 0.00039 -0.00818 -0.00019 -0.00020 0.00042 170 4YY 0.00034 -0.00826 -0.00051 -0.00005 0.00042 171 4ZZ 0.00040 -0.00818 -0.00007 -0.00009 0.00036 172 4XY 0.00001 -0.00001 -0.00017 0.00009 -0.00015 173 4XZ 0.00002 0.00004 0.00017 0.00028 -0.00034 174 4YZ 0.00000 0.00001 0.00018 -0.00005 0.00012 175 23 O 1S 0.99169 0.04518 -0.00008 -0.00004 -0.00015 176 2S 0.02570 0.00123 -0.00008 0.00002 -0.00046 177 2PX 0.00024 0.00001 0.00008 -0.00008 -0.00005 178 2PY 0.00086 0.00002 0.00000 0.00003 -0.00004 179 2PZ -0.00009 0.00001 -0.00006 0.00007 0.00001 180 3S 0.01301 0.00044 0.00171 0.00044 0.00429 181 3PX 0.00038 -0.00008 -0.00059 0.00045 0.00080 182 3PY 0.00038 0.00012 -0.00011 -0.00060 0.00050 183 3PZ -0.00015 0.00001 0.00043 -0.00024 -0.00001 184 4XX -0.00818 -0.00035 -0.00019 -0.00019 -0.00042 185 4YY -0.00826 -0.00041 -0.00051 -0.00004 -0.00042 186 4ZZ -0.00818 -0.00035 -0.00007 -0.00008 -0.00036 187 4XY 0.00001 -0.00001 0.00017 -0.00008 -0.00015 188 4XZ 0.00003 0.00002 0.00017 0.00028 0.00034 189 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.18714 -10.18712 -10.18683 -10.18667 -10.16897 1 1 C 1S -0.00027 0.00012 0.00009 0.00009 0.00000 2 2S -0.00133 0.00071 0.00023 0.00048 -0.00023 3 2PX -0.00008 0.00002 -0.00009 -0.00006 -0.00007 4 2PY -0.00003 0.00011 -0.00007 -0.00002 0.00016 5 2PZ -0.00001 0.00001 0.00002 0.00007 -0.00016 6 3S 0.00797 -0.00578 -0.00105 -0.00423 0.00061 7 3PX 0.00122 -0.00045 0.00043 0.00164 -0.00024 8 3PY -0.00038 0.00147 -0.00030 0.00127 -0.00031 9 3PZ 0.00251 -0.00217 -0.00078 -0.00290 0.00076 10 4XX -0.00003 -0.00004 -0.00007 -0.00009 -0.00013 11 4YY -0.00028 0.00010 0.00002 -0.00001 -0.00014 12 4ZZ -0.00026 0.00005 -0.00004 -0.00002 -0.00011 13 4XY 0.00004 0.00005 0.00000 -0.00002 -0.00004 14 4XZ 0.00014 -0.00001 0.00000 0.00003 -0.00002 15 4YZ 0.00002 0.00004 -0.00009 -0.00004 0.00005 16 2 C 1S 0.91048 -0.15005 -0.31293 -0.19217 -0.01115 17 2S 0.04672 -0.00876 -0.01585 -0.01037 -0.00075 18 2PX -0.00015 0.00000 -0.00005 0.00009 0.00002 19 2PY -0.00043 0.00038 0.00013 0.00022 0.00007 20 2PZ -0.00018 0.00015 0.00011 0.00002 -0.00022 21 3S -0.02243 0.01100 0.00798 0.01131 0.00253 22 3PX 0.00110 0.00012 0.00100 0.00134 -0.00056 23 3PY 0.00491 -0.00473 -0.00090 -0.00373 -0.00055 24 3PZ -0.00075 0.00033 -0.00119 -0.00097 0.00137 25 4XX -0.00821 0.00103 0.00268 0.00142 0.00003 26 4YY -0.00782 0.00104 0.00270 0.00143 0.00010 27 4ZZ -0.00797 0.00101 0.00263 0.00145 -0.00009 28 4XY -0.00005 0.00003 0.00005 0.00005 0.00000 29 4XZ -0.00008 -0.00007 0.00014 0.00009 0.00004 30 4YZ -0.00012 -0.00002 0.00000 -0.00005 0.00003 31 3 C 1S 0.07332 0.90593 -0.34460 0.20372 -0.01176 32 2S 0.00272 0.04674 -0.01752 0.01095 -0.00078 33 2PX -0.00003 -0.00015 -0.00005 -0.00009 0.00002 34 2PY -0.00027 0.00049 -0.00016 0.00022 -0.00007 35 2PZ 0.00010 -0.00021 0.00012 -0.00002 -0.00022 36 3S 0.00538 -0.02392 0.00904 -0.01150 0.00273 37 3PX 0.00037 0.00110 0.00097 -0.00132 -0.00056 38 3PY 0.00348 -0.00579 0.00122 -0.00375 0.00062 39 3PZ 0.00017 -0.00087 -0.00116 0.00096 0.00143 40 4XX -0.00097 -0.00810 0.00296 -0.00153 0.00004 41 4YY -0.00087 -0.00772 0.00297 -0.00153 0.00010 42 4ZZ -0.00093 -0.00786 0.00290 -0.00156 -0.00010 43 4XY -0.00002 0.00005 -0.00005 0.00005 0.00001 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 0.00005 -0.00028 0.00010 -0.00010 0.00000 47 2S 0.00038 -0.00144 0.00030 -0.00049 -0.00026 48 2PX 0.00001 -0.00008 -0.00009 0.00006 -0.00007 49 2PY -0.00010 0.00006 0.00007 -0.00002 -0.00015 50 2PZ 0.00001 -0.00001 0.00002 -0.00007 -0.00017 51 3S -0.00378 0.00900 -0.00150 0.00428 0.00081 52 3PX -0.00014 0.00132 0.00038 -0.00162 -0.00030 53 3PY -0.00136 0.00071 0.00023 0.00125 0.00042 54 3PZ -0.00154 0.00288 -0.00094 0.00291 0.00088 55 4XX -0.00004 -0.00002 -0.00007 0.00009 -0.00014 56 4YY 0.00003 -0.00029 0.00003 0.00001 -0.00015 57 4ZZ -0.00001 -0.00026 -0.00003 0.00001 -0.00012 58 4XY -0.00006 -0.00002 -0.00001 -0.00002 0.00004 59 4XZ 0.00002 0.00014 -0.00001 -0.00003 -0.00003 60 4YZ -0.00005 0.00000 0.00008 -0.00004 -0.00005 61 5 H 1S -0.00027 0.00013 0.00002 -0.00014 0.00006 62 2S -0.00033 -0.00037 -0.00030 -0.00102 0.00036 63 6 H 1S 0.00006 -0.00030 0.00003 0.00014 0.00007 64 2S -0.00044 -0.00026 -0.00031 0.00101 0.00042 65 7 C 1S 0.01429 -0.00229 -0.00527 -0.00325 0.68382 66 2S 0.00017 -0.00011 -0.00029 -0.00030 0.03410 67 2PX -0.00014 0.00001 -0.00003 -0.00001 -0.00016 68 2PY -0.00011 0.00009 0.00009 -0.00001 0.00011 69 2PZ 0.00012 0.00010 0.00002 0.00013 -0.00029 70 3S 0.00884 -0.00568 -0.00082 -0.00288 -0.00783 71 3PX 0.00189 -0.00153 -0.00004 -0.00077 0.00014 72 3PY 0.00032 0.00044 -0.00020 0.00032 -0.00077 73 3PZ -0.00457 0.00326 0.00017 0.00117 0.00120 74 4XX -0.00028 -0.00002 0.00003 -0.00002 -0.00646 75 4YY -0.00028 0.00008 0.00005 0.00000 -0.00654 76 4ZZ -0.00029 0.00000 0.00005 0.00001 -0.00638 77 4XY -0.00009 0.00003 0.00000 -0.00003 -0.00001 78 4XZ 0.00000 -0.00001 -0.00005 -0.00003 -0.00012 79 4YZ 0.00015 -0.00001 -0.00013 -0.00004 0.00002 80 8 H 1S -0.00004 -0.00009 0.00005 -0.00002 -0.00027 81 2S 0.00092 -0.00064 0.00012 -0.00016 0.00132 82 9 C 1S 0.00123 0.01423 -0.00578 0.00344 0.71944 83 2S -0.00007 0.00018 -0.00030 0.00030 0.03591 84 2PX -0.00003 -0.00014 -0.00003 0.00001 -0.00016 85 2PY -0.00006 0.00013 -0.00010 -0.00001 -0.00010 86 2PZ 0.00013 0.00010 0.00002 -0.00013 -0.00030 87 3S -0.00347 0.00985 -0.00128 0.00295 -0.00872 88 3PX -0.00106 0.00219 -0.00016 0.00078 0.00010 89 3PY -0.00052 -0.00020 0.00019 0.00031 0.00058 90 3PZ 0.00211 -0.00518 0.00042 -0.00120 0.00136 91 4XX -0.00009 -0.00027 0.00004 0.00002 -0.00678 92 4YY 0.00001 -0.00029 0.00006 0.00000 -0.00685 93 4ZZ -0.00007 -0.00028 0.00006 -0.00002 -0.00670 94 4XY 0.00000 0.00010 -0.00001 -0.00002 0.00001 95 4XZ 0.00000 0.00000 -0.00005 0.00003 -0.00012 96 4YZ -0.00003 -0.00014 0.00014 -0.00004 -0.00001 97 10 H 1S -0.00010 -0.00002 0.00005 0.00002 -0.00028 98 2S -0.00041 0.00105 0.00007 0.00017 0.00135 99 11 H 1S 0.00000 -0.00018 -0.00006 0.00001 -0.00004 100 2S 0.00114 0.00117 -0.00068 -0.00012 0.00004 101 12 H 1S -0.00017 0.00004 -0.00006 -0.00001 -0.00004 102 2S 0.00142 0.00080 -0.00067 0.00015 0.00003 103 13 C 1S 0.13201 0.37408 0.61614 -0.67028 0.00022 104 2S 0.00669 0.01837 0.03106 -0.03459 -0.00019 105 2PX 0.00013 -0.00020 -0.00012 0.00007 -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 -0.00395 0.00142 -0.01074 0.02246 0.00062 109 3PX 0.00083 -0.00209 0.00125 -0.00250 -0.00008 110 3PY -0.00010 0.00030 0.00113 0.00323 -0.00008 111 3PZ -0.00114 0.00231 -0.00078 0.00169 0.00049 112 4XX -0.00130 -0.00349 -0.00552 0.00579 -0.00004 113 4YY -0.00137 -0.00358 -0.00577 0.00564 -0.00006 114 4ZZ -0.00127 -0.00353 -0.00546 0.00574 -0.00005 115 4XY -0.00004 -0.00019 0.00004 -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 0.00008 -0.00033 -0.00002 -0.00035 -0.00007 119 2S 0.00038 0.00099 0.00150 -0.00172 -0.00018 120 15 H 1S -0.00001 -0.00016 -0.00001 -0.00036 0.00000 121 2S 0.00015 0.00124 0.00169 -0.00186 0.00028 122 16 C 1S 0.36641 0.05552 0.62433 0.67760 0.00021 123 2S 0.01799 0.00294 0.03145 0.03496 -0.00018 124 2PX -0.00016 0.00017 -0.00013 -0.00007 -0.00001 125 2PY -0.00007 0.00009 0.00001 -0.00004 0.00004 126 2PZ -0.00001 -0.00005 0.00004 0.00000 -0.00012 127 3S 0.00111 -0.00429 -0.01053 -0.02252 0.00060 128 3PX -0.00191 0.00131 0.00115 0.00248 -0.00008 129 3PY -0.00029 0.00009 -0.00114 0.00323 0.00009 130 3PZ 0.00203 -0.00165 -0.00066 -0.00167 0.00047 131 4XX -0.00345 -0.00058 -0.00559 -0.00586 -0.00004 132 4YY -0.00355 -0.00064 -0.00585 -0.00571 -0.00005 133 4ZZ -0.00348 -0.00054 -0.00554 -0.00581 -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 -0.00031 0.00015 -0.00003 0.00034 -0.00006 138 2S 0.00098 0.00017 0.00152 0.00174 -0.00018 139 18 H 1S -0.00016 0.00002 -0.00002 0.00036 0.00000 140 2S 0.00116 -0.00010 0.00172 0.00188 0.00026 141 19 C 1S 0.00002 0.00001 -0.00002 0.00000 -0.00002 142 2S 0.00012 0.00009 -0.00015 0.00000 -0.00020 143 2PX 0.00007 0.00005 -0.00006 0.00000 -0.00021 144 2PY 0.00005 -0.00007 0.00000 -0.00006 0.00000 145 2PZ 0.00005 0.00004 0.00000 0.00000 -0.00015 146 3S -0.00062 -0.00047 0.00054 -0.00001 0.00133 147 3PX -0.00052 -0.00040 0.00034 -0.00001 0.00158 148 3PY -0.00013 0.00017 -0.00001 0.00017 0.00000 149 3PZ -0.00028 -0.00022 0.00009 0.00000 0.00006 150 4XX 0.00004 0.00003 -0.00004 0.00000 -0.00015 151 4YY 0.00003 0.00002 -0.00002 0.00000 0.00001 152 4ZZ 0.00005 0.00003 -0.00006 0.00000 -0.00003 153 4XY 0.00002 -0.00003 0.00000 -0.00001 0.00000 154 4XZ 0.00001 0.00001 -0.00001 0.00000 -0.00009 155 4YZ 0.00001 -0.00001 0.00000 -0.00001 0.00000 156 20 H 1S 0.00009 0.00007 -0.00005 0.00000 -0.00033 157 2S 0.00029 0.00022 -0.00015 0.00000 0.00006 158 21 H 1S -0.00003 -0.00002 0.00001 0.00000 0.00008 159 2S -0.00022 -0.00017 0.00011 0.00000 0.00064 160 22 O 1S 0.00005 -0.00005 -0.00005 -0.00009 0.00006 161 2S 0.00025 -0.00027 -0.00022 -0.00044 0.00033 162 2PX 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 163 2PY -0.00001 0.00001 0.00001 0.00001 -0.00004 164 2PZ -0.00002 -0.00002 0.00003 0.00002 -0.00002 165 3S -0.00180 0.00181 0.00120 0.00287 -0.00195 166 3PX -0.00090 0.00072 0.00044 0.00096 -0.00018 167 3PY 0.00018 -0.00037 -0.00013 -0.00039 0.00073 168 3PZ 0.00030 -0.00002 -0.00030 -0.00038 -0.00008 169 4XX 0.00002 -0.00004 -0.00009 -0.00014 0.00020 170 4YY 0.00011 -0.00014 -0.00012 -0.00026 0.00003 171 4ZZ 0.00018 -0.00015 -0.00015 -0.00026 0.00019 172 4XY 0.00003 -0.00004 -0.00004 -0.00007 0.00004 173 4XZ 0.00003 -0.00001 -0.00004 -0.00003 0.00003 174 4YZ 0.00003 0.00000 0.00001 0.00002 0.00004 175 23 O 1S -0.00004 0.00005 -0.00005 0.00009 0.00006 176 2S -0.00021 0.00029 -0.00024 0.00044 0.00034 177 2PX -0.00001 0.00001 -0.00002 0.00003 -0.00002 178 2PY 0.00000 0.00001 -0.00001 0.00001 0.00004 179 2PZ -0.00002 -0.00002 0.00003 -0.00002 -0.00003 180 3S 0.00134 -0.00209 0.00132 -0.00287 -0.00200 181 3PX 0.00049 -0.00102 0.00049 -0.00097 -0.00019 182 3PY 0.00031 -0.00025 0.00015 -0.00039 -0.00074 183 3PZ 0.00005 0.00028 -0.00031 0.00038 -0.00006 184 4XX -0.00004 0.00002 -0.00009 0.00014 0.00019 185 4YY -0.00011 0.00013 -0.00013 0.00026 0.00003 186 4ZZ -0.00011 0.00020 -0.00017 0.00026 0.00019 187 4XY 0.00004 -0.00004 0.00004 -0.00007 -0.00004 188 4XZ 0.00000 0.00003 -0.00004 0.00003 0.00003 189 4YZ 0.00000 -0.00003 -0.00001 0.00002 -0.00004 11 12 13 14 15 O O O O O Eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 1 1 C 1S -0.00006 -0.05742 -0.04432 -0.03171 -0.12316 2 2S -0.00053 0.10752 0.08898 0.06285 0.24776 3 2PX 0.00000 -0.06128 -0.06201 0.02213 -0.01255 4 2PY -0.00002 -0.00924 0.04483 -0.01629 -0.06824 5 2PZ -0.00023 0.03818 0.03872 0.00384 -0.01615 6 3S 0.00408 0.03823 -0.01247 0.04076 0.18019 7 3PX -0.00116 0.00437 0.02155 0.00502 0.00711 8 3PY -0.00211 0.00008 0.02017 -0.00293 -0.00918 9 3PZ 0.00229 -0.00356 -0.02658 0.00092 -0.00679 10 4XX -0.00012 0.00486 0.00753 -0.00209 -0.00923 11 4YY -0.00011 -0.00086 -0.00789 0.00162 0.00708 12 4ZZ -0.00015 -0.00250 0.00020 -0.00119 -0.00869 13 4XY -0.00005 -0.00222 -0.00623 0.00032 0.00028 14 4XZ -0.00006 -0.01023 -0.01046 0.00114 -0.00428 15 4YZ -0.00004 0.00061 0.00293 -0.00115 -0.00267 16 2 C 1S -0.01150 -0.00369 -0.00444 -0.09084 0.01566 17 2S -0.00051 0.00496 0.00216 0.16811 -0.03146 18 2PX -0.00004 -0.00353 -0.00375 0.01254 -0.01491 19 2PY 0.00006 -0.00138 0.00038 -0.04686 0.01143 20 2PZ -0.00008 -0.00065 -0.00088 0.01569 -0.02441 21 3S 0.00387 0.00912 0.03132 0.13297 -0.01730 22 3PX -0.00007 0.00097 -0.00442 0.00267 -0.00133 23 3PY -0.00126 -0.00377 -0.01507 -0.01501 0.00020 24 3PZ 0.00121 -0.00260 0.00051 -0.00457 -0.00950 25 4XX 0.00010 0.00059 0.00060 -0.00463 0.00178 26 4YY 0.00000 -0.00029 -0.00085 0.00072 -0.00043 27 4ZZ -0.00015 -0.00018 -0.00065 -0.00111 -0.00033 28 4XY -0.00007 0.00016 0.00034 -0.00211 0.00114 29 4XZ 0.00007 0.00017 0.00016 -0.00561 0.00295 30 4YZ 0.00006 0.00008 -0.00008 -0.00242 0.00232 31 3 C 1S 0.01096 -0.00368 0.00443 -0.09083 0.01589 32 2S 0.00048 0.00495 -0.00214 0.16808 -0.03190 33 2PX 0.00004 -0.00352 0.00373 0.01249 -0.01488 34 2PY 0.00005 0.00137 0.00038 0.04687 -0.01145 35 2PZ 0.00007 -0.00064 0.00088 0.01572 -0.02441 36 3S -0.00374 0.00913 -0.03130 0.13291 -0.01768 37 3PX 0.00004 0.00096 0.00442 0.00265 -0.00134 38 3PY -0.00123 0.00378 -0.01506 0.01500 -0.00021 39 3PZ -0.00114 -0.00259 -0.00052 -0.00455 -0.00948 40 4XX -0.00009 0.00058 -0.00059 -0.00464 0.00179 41 4YY 0.00001 -0.00029 0.00085 0.00072 -0.00043 42 4ZZ 0.00014 -0.00018 0.00066 -0.00111 -0.00034 43 4XY -0.00007 -0.00016 0.00034 0.00211 -0.00114 44 4XZ -0.00007 0.00017 -0.00015 -0.00562 0.00296 45 4YZ 0.00006 -0.00008 -0.00008 0.00242 -0.00232 46 4 C 1S 0.00006 -0.05745 0.04431 -0.03169 -0.12312 47 2S 0.00051 0.10758 -0.08895 0.06282 0.24772 48 2PX -0.00001 -0.06131 0.06198 0.02210 -0.01256 49 2PY -0.00003 0.00916 0.04490 0.01630 0.06829 50 2PZ 0.00022 0.03823 -0.03869 0.00385 -0.01605 51 3S -0.00404 0.03820 0.01247 0.04072 0.18008 52 3PX 0.00115 0.00439 -0.02156 0.00502 0.00711 53 3PY -0.00208 -0.00010 0.02014 0.00294 0.00917 54 3PZ -0.00225 -0.00359 0.02660 0.00091 -0.00681 55 4XX 0.00011 0.00486 -0.00752 -0.00209 -0.00923 56 4YY 0.00011 -0.00086 0.00789 0.00163 0.00708 57 4ZZ 0.00015 -0.00250 -0.00020 -0.00119 -0.00869 58 4XY -0.00004 0.00223 -0.00624 -0.00032 -0.00027 59 4XZ 0.00006 -0.01024 0.01045 0.00113 -0.00429 60 4YZ -0.00004 -0.00061 0.00295 0.00116 0.00269 61 5 H 1S 0.00012 0.01414 0.01661 0.01902 0.07072 62 2S 0.00110 -0.00285 -0.00872 0.00448 0.01234 63 6 H 1S -0.00012 0.01414 -0.01661 0.01901 0.07068 64 2S -0.00108 -0.00286 0.00873 0.00448 0.01231 65 7 C 1S 0.71971 -0.00294 -0.00165 -0.08871 0.03702 66 2S 0.03662 0.00415 0.00296 0.16906 -0.07031 67 2PX -0.00003 -0.00144 -0.00133 0.01605 -0.00613 68 2PY -0.00023 -0.00029 0.00161 -0.02714 0.01556 69 2PZ -0.00037 -0.00254 -0.00171 -0.04994 0.00421 70 3S -0.01780 0.00363 -0.01366 0.10396 -0.05006 71 3PX -0.00064 -0.00197 -0.00431 -0.00108 0.00090 72 3PY 0.00370 -0.00017 0.00224 -0.00087 0.00418 73 3PZ 0.00323 -0.00007 0.00852 -0.00060 0.00031 74 4XX -0.00658 0.00005 0.00048 -0.00768 0.00306 75 4YY -0.00626 -0.00007 -0.00037 0.00260 -0.00121 76 4ZZ -0.00647 -0.00005 0.00004 0.00071 0.00150 77 4XY -0.00003 0.00002 -0.00006 -0.00028 0.00039 78 4XZ -0.00014 0.00041 0.00044 -0.00505 0.00238 79 4YZ -0.00012 -0.00004 -0.00021 -0.00003 -0.00041 80 8 H 1S -0.00027 0.00064 0.00046 0.03299 -0.01897 81 2S 0.00065 0.00020 -0.00139 0.00062 -0.00501 82 9 C 1S -0.68410 -0.00293 0.00164 -0.08871 0.03712 83 2S -0.03484 0.00415 -0.00295 0.16906 -0.07052 84 2PX 0.00002 -0.00144 0.00133 0.01604 -0.00614 85 2PY -0.00024 0.00029 0.00161 0.02719 -0.01544 86 2PZ 0.00035 -0.00253 0.00170 -0.04991 0.00430 87 3S 0.01738 0.00360 0.01367 0.10398 -0.05014 88 3PX 0.00065 -0.00197 0.00431 -0.00108 0.00092 89 3PY 0.00373 0.00016 0.00225 0.00088 -0.00413 90 3PZ -0.00317 -0.00006 -0.00852 -0.00060 0.00028 91 4XX 0.00625 0.00005 -0.00048 -0.00768 0.00306 92 4YY 0.00592 -0.00007 0.00037 0.00260 -0.00120 93 4ZZ 0.00614 -0.00005 -0.00004 0.00071 0.00149 94 4XY -0.00003 -0.00002 -0.00006 0.00028 -0.00039 95 4XZ 0.00014 0.00041 -0.00044 -0.00506 0.00238 96 4YZ -0.00012 0.00004 -0.00021 0.00003 0.00040 97 10 H 1S 0.00026 0.00064 -0.00046 0.03299 -0.01902 98 2S -0.00058 0.00019 0.00139 0.00062 -0.00500 99 11 H 1S -0.00002 0.00121 -0.00189 0.03652 -0.00421 100 2S -0.00007 0.00234 -0.00498 0.00554 -0.00044 101 12 H 1S 0.00002 0.00121 0.00190 0.03654 -0.00408 102 2S 0.00007 0.00234 0.00498 0.00555 -0.00041 103 13 C 1S -0.00015 -0.00085 0.00031 -0.08456 0.01859 104 2S 0.00020 0.00333 -0.00361 0.15920 -0.03385 105 2PX -0.00003 -0.00156 0.00103 -0.02865 -0.00375 106 2PY -0.00003 0.00054 0.00066 0.02141 -0.00548 107 2PZ 0.00009 0.00008 0.00029 0.02456 -0.01105 108 3S -0.00045 -0.00490 0.01868 0.11171 -0.03634 109 3PX -0.00003 0.00448 -0.01015 -0.00109 0.00070 110 3PY -0.00024 0.00009 0.00684 0.00453 0.00011 111 3PZ -0.00045 -0.00050 0.00078 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 0.00008 0.00019 -0.00012 0.03911 -0.01259 119 2S 0.00011 -0.00148 0.00271 0.00370 -0.00262 120 15 H 1S -0.00001 0.00104 -0.00151 0.03860 -0.00545 121 2S -0.00027 -0.00006 0.00018 0.00533 0.00194 122 16 C 1S 0.00016 -0.00085 -0.00031 -0.08456 0.01848 123 2S -0.00021 0.00333 0.00362 0.15922 -0.03365 124 2PX 0.00003 -0.00156 -0.00104 -0.02864 -0.00382 125 2PY -0.00003 -0.00054 0.00066 -0.02144 0.00559 126 2PZ -0.00010 0.00008 -0.00029 0.02453 -0.01100 127 3S 0.00048 -0.00491 -0.01868 0.11170 -0.03621 128 3PX 0.00002 0.00449 0.01015 -0.00108 0.00071 129 3PY -0.00024 -0.00010 0.00685 -0.00453 -0.00008 130 3PZ 0.00047 -0.00050 -0.00077 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 0.00026 -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 -0.00008 0.00019 0.00012 0.03911 -0.01253 138 2S -0.00012 -0.00148 -0.00271 0.00370 -0.00261 139 18 H 1S 0.00001 0.00104 0.00151 0.03860 -0.00538 140 2S 0.00029 -0.00005 -0.00018 0.00533 0.00195 141 19 C 1S 0.00000 -0.07988 -0.00003 0.02197 0.11112 142 2S -0.00001 0.15525 0.00006 -0.04501 -0.23246 143 2PX -0.00001 0.06176 0.00000 -0.00341 0.00631 144 2PY -0.00006 0.00002 0.11870 -0.00002 -0.00001 145 2PZ 0.00000 -0.05191 0.00003 0.00896 -0.00002 146 3S 0.00004 0.02989 0.00002 -0.02630 -0.16735 147 3PX 0.00004 -0.01001 0.00000 0.00120 0.00993 148 3PY 0.00001 -0.00001 0.00758 0.00000 0.00001 149 3PZ 0.00000 0.01080 0.00001 0.00016 -0.00722 150 4XX 0.00000 0.00037 -0.00001 0.00139 0.00445 151 4YY 0.00000 0.00682 0.00002 -0.00146 -0.00267 152 4ZZ 0.00000 -0.00282 -0.00001 0.00069 0.00304 153 4XY -0.00001 0.00000 0.01747 0.00000 0.00000 154 4XZ 0.00000 -0.00829 0.00001 0.00053 -0.00389 155 4YZ -0.00004 0.00001 -0.01517 0.00000 0.00000 156 20 H 1S -0.00001 0.02596 0.00001 -0.00898 -0.07149 157 2S 0.00000 -0.00139 0.00000 -0.00066 -0.01503 158 21 H 1S 0.00000 0.02561 0.00001 -0.01233 -0.07354 159 2S 0.00002 0.00167 0.00000 -0.00222 -0.01577 160 22 O 1S -0.00001 -0.13130 -0.15223 0.01325 0.01694 161 2S 0.00002 0.28354 0.33348 -0.02973 -0.03936 162 2PX -0.00008 0.02314 0.03145 0.02312 0.11901 163 2PY 0.00004 -0.08283 -0.05775 0.01072 0.03237 164 2PZ -0.00006 -0.00803 -0.01351 -0.01013 -0.09003 165 3S -0.00101 0.29336 0.36303 -0.03458 -0.04636 166 3PX -0.00028 0.00977 0.02498 0.01004 0.05463 167 3PY 0.00019 -0.05275 -0.03708 0.00574 0.01505 168 3PZ 0.00034 -0.00261 -0.01086 -0.00490 -0.04231 169 4XX -0.00012 -0.00075 0.00101 0.00171 0.00426 170 4YY -0.00007 0.00683 -0.00057 -0.00120 -0.00546 171 4ZZ -0.00005 -0.00564 -0.00501 0.00069 0.00082 172 4XY 0.00002 -0.00024 -0.00189 -0.00235 -0.01130 173 4XZ 0.00001 -0.00739 -0.00790 -0.00014 -0.00349 174 4YZ -0.00004 -0.00179 -0.00030 0.00131 0.00885 175 23 O 1S 0.00001 -0.13137 0.15218 0.01323 0.01693 176 2S -0.00001 0.28369 -0.33337 -0.02970 -0.03935 177 2PX 0.00008 0.02313 -0.03144 0.02311 0.11900 178 2PY 0.00004 0.08288 -0.05773 -0.01069 -0.03224 179 2PZ 0.00006 -0.00798 0.01349 -0.01014 -0.09006 180 3S 0.00091 0.29352 -0.36290 -0.03453 -0.04633 181 3PX 0.00027 0.00976 -0.02496 0.01004 0.05464 182 3PY 0.00016 0.05278 -0.03707 -0.00573 -0.01499 183 3PZ -0.00034 -0.00257 0.01084 -0.00491 -0.04232 184 4XX 0.00013 -0.00076 -0.00101 0.00171 0.00425 185 4YY 0.00008 0.00683 0.00058 -0.00120 -0.00544 186 4ZZ 0.00006 -0.00564 0.00500 0.00069 0.00081 187 4XY 0.00002 0.00024 -0.00190 0.00235 0.01130 188 4XZ -0.00001 -0.00739 0.00789 -0.00013 -0.00348 189 4YZ -0.00004 0.00180 -0.00030 -0.00131 -0.00886 16 17 18 19 20 O O O O O Eigenvalues -- -0.73812 -0.73394 -0.63860 -0.60826 -0.60505 1 1 C 1S 0.00786 -0.01798 -0.06634 0.09270 0.03776 2 2S -0.01547 0.03181 0.13486 -0.19117 -0.07525 3 2PX 0.00462 0.01895 0.09372 0.01231 0.00844 4 2PY 0.00593 0.02250 -0.14813 -0.13012 -0.05214 5 2PZ -0.00980 0.00176 -0.06810 0.03327 0.00080 6 3S -0.01419 0.05244 0.12283 -0.18544 -0.09401 7 3PX 0.00315 0.00483 0.02770 -0.01282 0.00880 8 3PY 0.00037 -0.00635 -0.02744 -0.02768 -0.00637 9 3PZ -0.00366 0.01075 -0.01668 0.01603 -0.00820 10 4XX 0.00173 -0.00070 -0.01365 0.00236 0.00166 11 4YY -0.00035 -0.00132 0.00687 0.00489 0.00206 12 4ZZ -0.00055 -0.00017 -0.00461 0.00201 -0.00029 13 4XY 0.00026 0.00183 0.00813 0.00165 0.00135 14 4XZ -0.00015 0.00091 0.00554 0.00671 0.00251 15 4YZ 0.00008 -0.00053 -0.00645 0.00632 0.00120 16 2 C 1S 0.01107 -0.12390 -0.00153 -0.02177 0.01574 17 2S -0.02089 0.23966 0.00196 0.04620 -0.03186 18 2PX 0.06234 0.01542 -0.01296 -0.01071 0.10252 19 2PY 0.01199 -0.00630 -0.00308 -0.00914 0.00177 20 2PZ -0.08716 0.01704 -0.01471 0.08063 -0.11934 21 3S -0.02217 0.20592 0.00964 0.03949 -0.03932 22 3PX 0.00924 0.00468 0.00046 -0.00240 0.02571 23 3PY 0.00873 -0.00101 -0.00442 0.00059 0.00182 24 3PZ -0.01459 -0.00514 -0.00540 0.03027 -0.02564 25 4XX 0.00530 -0.00572 -0.00118 -0.00419 0.00585 26 4YY -0.00061 -0.00087 0.00025 0.00047 -0.00067 27 4ZZ -0.00216 -0.00183 0.00006 0.00126 -0.00270 28 4XY -0.00502 -0.00279 0.00153 0.00077 -0.00342 29 4XZ -0.00190 -0.00628 0.00127 -0.00258 -0.00356 30 4YZ 0.00747 -0.00263 0.00131 -0.00314 0.00504 31 3 C 1S 0.01104 0.12388 -0.00156 0.02194 -0.01564 32 2S -0.02084 -0.23963 0.00203 -0.04654 0.03166 33 2PX 0.06236 -0.01536 -0.01292 0.01077 -0.10249 34 2PY -0.01188 -0.00631 0.00306 -0.00891 0.00169 35 2PZ -0.08719 -0.01702 -0.01465 -0.08059 0.11939 36 3S -0.02214 -0.20589 0.00967 -0.03979 0.03913 37 3PX 0.00925 -0.00467 0.00045 0.00242 -0.02570 38 3PY -0.00871 -0.00102 0.00441 0.00068 0.00181 39 3PZ -0.01460 0.00515 -0.00538 -0.03023 0.02567 40 4XX 0.00529 0.00573 -0.00118 0.00420 -0.00584 41 4YY -0.00059 0.00087 0.00025 -0.00047 0.00065 42 4ZZ -0.00217 0.00183 0.00006 -0.00126 0.00271 43 4XY 0.00503 -0.00279 -0.00153 0.00077 -0.00343 44 4XZ -0.00189 0.00629 0.00127 0.00258 0.00355 45 4YZ -0.00747 -0.00263 -0.00131 -0.00314 0.00504 46 4 C 1S 0.00786 0.01818 -0.06626 -0.09278 -0.03780 47 2S -0.01546 -0.03222 0.13470 0.19134 0.07535 48 2PX 0.00462 -0.01887 0.09373 -0.01219 -0.00840 49 2PY -0.00593 0.02237 0.14832 -0.12996 -0.05207 50 2PZ -0.00980 -0.00169 -0.06793 -0.03343 -0.00092 51 3S -0.01416 -0.05272 0.12265 0.18555 0.09407 52 3PX 0.00315 -0.00483 0.02770 0.01285 -0.00879 53 3PY -0.00035 -0.00637 0.02746 -0.02761 -0.00635 54 3PZ -0.00365 -0.01074 -0.01665 -0.01606 0.00816 55 4XX 0.00173 0.00072 -0.01364 -0.00238 -0.00167 56 4YY -0.00035 0.00131 0.00686 -0.00489 -0.00205 57 4ZZ -0.00055 0.00019 -0.00460 -0.00201 0.00029 58 4XY -0.00026 0.00183 -0.00814 0.00165 0.00135 59 4XZ -0.00015 -0.00089 0.00554 -0.00672 -0.00252 60 4YZ -0.00008 -0.00054 0.00646 0.00632 0.00120 61 5 H 1S 0.00055 0.02202 0.04591 -0.12543 -0.04320 62 2S 0.00315 0.01245 0.01231 -0.05473 -0.01736 63 6 H 1S 0.00055 -0.02215 0.04582 0.12549 0.04325 64 2S 0.00316 -0.01249 0.01227 0.05476 0.01738 65 7 C 1S 0.10554 -0.06170 0.01036 -0.04824 0.06797 66 2S -0.20463 0.12332 -0.01951 0.09709 -0.13923 67 2PX 0.01062 0.01769 -0.00487 0.00422 0.01029 68 2PY 0.04990 0.07450 0.00354 0.06138 -0.08821 69 2PZ 0.00657 -0.05549 -0.00774 -0.01184 0.01803 70 3S -0.15032 0.07044 -0.02027 0.07891 -0.10262 71 3PX 0.00682 -0.00373 -0.00245 -0.00675 0.01061 72 3PY 0.00509 0.02469 -0.00036 0.01355 -0.03383 73 3PZ -0.00491 0.00771 -0.00078 0.00898 -0.01495 74 4XX 0.00941 -0.00361 0.00080 -0.00266 0.00419 75 4YY -0.00471 -0.00601 -0.00045 -0.00453 0.00609 76 4ZZ 0.00313 0.00503 0.00098 0.00130 -0.00268 77 4XY 0.00104 0.00111 0.00051 -0.00034 0.00195 78 4XZ 0.00326 -0.00521 0.00099 -0.00349 0.00319 79 4YZ -0.00166 -0.00483 0.00013 0.00011 0.00028 80 8 H 1S -0.05942 0.03577 -0.00813 0.04630 -0.06835 81 2S -0.01145 0.00167 -0.00219 0.01676 -0.02105 82 9 C 1S 0.10553 0.06169 0.01033 0.04814 -0.06802 83 2S -0.20463 -0.12330 -0.01944 -0.09689 0.13934 84 2PX 0.01066 -0.01776 -0.00485 -0.00435 -0.01021 85 2PY -0.04990 0.07446 -0.00358 0.06160 -0.08811 86 2PZ 0.00652 0.05555 -0.00776 0.01204 -0.01801 87 3S -0.15030 -0.07041 -0.02020 -0.07874 0.10270 88 3PX 0.00683 0.00370 -0.00245 0.00671 -0.01058 89 3PY -0.00507 0.02471 0.00035 0.01361 -0.03383 90 3PZ -0.00493 -0.00770 -0.00079 -0.00892 0.01496 91 4XX 0.00941 0.00361 0.00080 0.00265 -0.00419 92 4YY -0.00471 0.00602 -0.00045 0.00454 -0.00608 93 4ZZ 0.00314 -0.00503 0.00098 -0.00131 0.00267 94 4XY -0.00103 0.00110 -0.00051 -0.00034 0.00195 95 4XZ 0.00326 0.00521 0.00098 0.00349 -0.00319 96 4YZ 0.00165 -0.00481 -0.00013 0.00011 0.00027 97 10 H 1S -0.05942 -0.03577 -0.00810 -0.04620 0.06840 98 2S -0.01145 -0.00166 -0.00218 -0.01672 0.02107 99 11 H 1S -0.00342 -0.07740 0.00103 -0.00908 0.01355 100 2S -0.00311 -0.01773 -0.00197 -0.00006 0.00602 101 12 H 1S -0.00344 0.07741 0.00099 0.00888 -0.01367 102 2S -0.00311 0.01772 -0.00198 -0.00003 -0.00607 103 13 C 1S -0.11108 0.06731 0.01409 -0.02048 0.09669 104 2S 0.21368 -0.13042 -0.02732 0.04283 -0.19511 105 2PX 0.01409 0.03463 -0.02025 -0.00097 -0.01591 106 2PY 0.04117 0.06603 -0.00626 -0.02125 0.09913 107 2PZ -0.01700 -0.02926 -0.00555 -0.01895 0.01441 108 3S 0.18816 -0.10649 -0.03255 0.03197 -0.19522 109 3PX 0.00266 0.00147 -0.00844 0.00199 -0.00847 110 3PY 0.00644 0.01460 0.00034 -0.00732 0.04107 111 3PZ -0.00655 -0.00422 -0.00397 -0.00844 0.01205 112 4XX -0.00341 -0.00307 0.00112 0.00028 -0.00159 113 4YY 0.00371 0.00773 -0.00072 -0.00240 0.01101 114 4ZZ -0.00247 -0.00272 -0.00004 0.00012 -0.00307 115 4XY -0.00109 -0.00286 0.00008 -0.00008 0.00197 116 4XZ 0.00290 0.00353 -0.00016 0.00192 -0.00318 117 4YZ 0.00099 0.00235 -0.00004 0.00167 -0.00178 118 14 H 1S 0.06642 -0.04250 -0.01690 0.01522 -0.09011 119 2S 0.01590 -0.00793 -0.00462 0.00608 -0.03390 120 15 H 1S 0.07052 -0.04259 -0.00507 0.02926 -0.09347 121 2S 0.01619 -0.01032 0.00163 0.01497 -0.03362 122 16 C 1S -0.11106 -0.06734 0.01412 0.02042 -0.09674 123 2S 0.21363 0.13049 -0.02738 -0.04270 0.19519 124 2PX 0.01413 -0.03468 -0.02026 0.00109 0.01592 125 2PY -0.04116 0.06597 0.00621 -0.02139 0.09906 126 2PZ -0.01705 0.02932 -0.00556 0.01885 -0.01437 127 3S 0.18812 0.10655 -0.03265 -0.03185 0.19531 128 3PX 0.00266 -0.00148 -0.00843 -0.00196 0.00846 129 3PY -0.00643 0.01460 -0.00034 -0.00736 0.04106 130 3PZ -0.00656 0.00423 -0.00398 0.00840 -0.01203 131 4XX -0.00342 0.00308 0.00112 -0.00028 0.00158 132 4YY 0.00372 -0.00774 -0.00071 0.00240 -0.01101 133 4ZZ -0.00247 0.00273 -0.00004 -0.00012 0.00307 134 4XY 0.00109 -0.00285 -0.00008 -0.00008 0.00198 135 4XZ 0.00290 -0.00353 -0.00016 -0.00191 0.00319 136 4YZ -0.00099 0.00233 0.00004 0.00166 -0.00180 137 17 H 1S 0.06641 0.04253 -0.01694 -0.01516 0.09015 138 2S 0.01590 0.00793 -0.00463 -0.00604 0.03392 139 18 H 1S 0.07051 0.04261 -0.00510 -0.02919 0.09351 140 2S 0.01618 0.01033 0.00162 -0.01494 0.03364 141 19 C 1S -0.01309 -0.00011 -0.12950 -0.00005 -0.00002 142 2S 0.02700 0.00024 0.27384 0.00011 0.00004 143 2PX -0.00469 -0.00001 -0.06928 -0.00007 -0.00004 144 2PY 0.00001 -0.02459 -0.00013 0.17906 0.08449 145 2PZ -0.00582 0.00001 0.05819 0.00011 0.00003 146 3S 0.02158 0.00018 0.25665 0.00011 0.00004 147 3PX -0.00237 -0.00001 -0.02511 -0.00002 -0.00001 148 3PY 0.00000 -0.00366 -0.00004 0.04777 0.02278 149 3PZ -0.00030 0.00001 0.02433 0.00003 0.00001 150 4XX -0.00119 0.00000 0.00101 0.00000 0.00000 151 4YY 0.00044 0.00000 -0.01351 0.00000 0.00000 152 4ZZ -0.00045 0.00000 0.00235 -0.00001 0.00000 153 4XY 0.00000 -0.00195 -0.00001 0.01223 0.00527 154 4XZ -0.00006 0.00000 0.00742 0.00001 0.00000 155 4YZ 0.00000 0.00245 0.00000 -0.01123 -0.00581 156 20 H 1S 0.00415 0.00008 0.11929 0.00005 0.00001 157 2S -0.00162 0.00002 0.03569 0.00002 0.00000 158 21 H 1S 0.01047 0.00008 0.12088 0.00005 0.00003 159 2S 0.00246 0.00002 0.03935 0.00002 0.00001 160 22 O 1S -0.00350 0.01161 0.07013 -0.02667 -0.01409 161 2S 0.00731 -0.02483 -0.16312 0.06191 0.03036 162 2PX -0.01767 0.02066 -0.08178 -0.16462 -0.08235 163 2PY -0.00470 0.00887 -0.08445 -0.04607 -0.02258 164 2PZ 0.00460 -0.00713 0.06401 0.13014 0.05167 165 3S 0.01258 -0.03961 -0.21692 0.08251 0.05526 166 3PX -0.00718 0.00629 -0.03374 -0.07830 -0.03584 167 3PY -0.00314 0.00632 -0.04633 -0.02012 -0.01263 168 3PZ 0.00074 -0.00303 0.02666 0.06359 0.02133 169 4XX -0.00090 0.00178 -0.00005 -0.00573 -0.00337 170 4YY 0.00045 0.00016 0.00991 0.00313 0.00074 171 4ZZ -0.00048 0.00122 0.00072 -0.00229 -0.00164 172 4XY 0.00150 -0.00062 0.00257 0.00660 0.00300 173 4XZ -0.00034 -0.00008 -0.00063 0.00469 0.00110 174 4YZ -0.00049 0.00043 -0.00298 -0.00546 -0.00213 175 23 O 1S -0.00350 -0.01161 0.07010 0.02675 0.01412 176 2S 0.00730 0.02485 -0.16304 -0.06208 -0.03042 177 2PX -0.01767 -0.02089 -0.08194 0.16461 0.08232 178 2PY 0.00469 0.00891 0.08441 -0.04581 -0.02246 179 2PZ 0.00460 0.00734 0.06422 -0.13018 -0.05173 180 3S 0.01257 0.03962 -0.21679 -0.08275 -0.05533 181 3PX -0.00718 -0.00640 -0.03380 0.07831 0.03583 182 3PY 0.00313 0.00634 0.04633 -0.02000 -0.01258 183 3PZ 0.00074 0.00313 0.02675 -0.06362 -0.02137 184 4XX -0.00090 -0.00178 -0.00005 0.00573 0.00336 185 4YY 0.00045 -0.00015 0.00991 -0.00311 -0.00073 186 4ZZ -0.00048 -0.00122 0.00072 0.00228 0.00164 187 4XY -0.00150 -0.00064 -0.00257 0.00661 0.00300 188 4XZ -0.00034 0.00009 -0.00063 -0.00469 -0.00110 189 4YZ 0.00049 0.00045 0.00299 -0.00547 -0.00214 21 22 23 24 25 O O O O O Eigenvalues -- -0.58893 -0.52807 -0.50099 -0.49187 -0.47368 1 1 C 1S 0.01434 -0.00752 -0.00057 0.00061 -0.00019 2 2S -0.03247 0.01496 0.00054 -0.00253 -0.00242 3 2PX 0.03181 0.06639 0.01490 0.06684 0.07018 4 2PY 0.06703 0.21359 -0.00513 0.09022 0.00499 5 2PZ 0.01065 -0.13977 0.08135 0.02602 -0.03207 6 3S -0.01615 0.03244 0.00188 0.00832 0.00578 7 3PX 0.00835 0.01847 0.01653 0.02941 0.02370 8 3PY 0.02030 0.06545 0.00045 0.02694 0.00678 9 3PZ 0.00773 -0.04777 0.03635 0.01623 -0.00010 10 4XX 0.00221 -0.00162 -0.00422 -0.00330 -0.00270 11 4YY -0.00129 0.00172 -0.00025 -0.00057 0.00207 12 4ZZ 0.00221 0.00368 0.00423 0.00577 0.00114 13 4XY -0.00076 -0.00428 0.00021 -0.00602 0.00765 14 4XZ 0.00177 0.00082 -0.00353 -0.00041 0.00403 15 4YZ 0.00105 -0.00033 0.00054 -0.00057 -0.00346 16 2 C 1S -0.10084 0.01477 0.00148 0.01447 -0.05958 17 2S 0.20308 -0.03033 0.00006 -0.03192 0.12316 18 2PX -0.00694 -0.01884 -0.04353 -0.00759 -0.01713 19 2PY 0.07470 0.05321 0.11726 -0.15958 0.11552 20 2PZ -0.01072 -0.02555 -0.03139 -0.01367 -0.08141 21 3S 0.19217 -0.03257 -0.01029 -0.03560 0.13629 22 3PX -0.00495 -0.01291 -0.01392 -0.00786 -0.00496 23 3PY 0.03144 0.02557 0.05357 -0.06694 0.04922 24 3PZ -0.01440 -0.01073 -0.00863 -0.00709 -0.04452 25 4XX -0.00773 0.00093 0.00263 0.00157 -0.00705 26 4YY 0.00375 -0.00044 0.00160 -0.00182 0.01072 27 4ZZ -0.00788 0.00349 0.00126 -0.00034 -0.01048 28 4XY -0.00200 -0.00023 0.00136 0.00079 -0.00223 29 4XZ 0.00063 0.00133 -0.00071 0.00196 0.00448 30 4YZ -0.00010 0.00026 0.00222 -0.00023 0.00053 31 3 C 1S -0.10083 0.01479 0.00149 0.01451 0.05957 32 2S 0.20305 -0.03038 0.00003 -0.03200 -0.12315 33 2PX -0.00697 -0.01877 -0.04342 -0.00767 0.01701 34 2PY -0.07470 -0.05312 -0.11728 0.15969 0.11545 35 2PZ -0.01080 -0.02553 -0.03142 -0.01342 0.08146 36 3S 0.19213 -0.03256 -0.01023 -0.03566 -0.13624 37 3PX -0.00494 -0.01287 -0.01389 -0.00789 0.00492 38 3PY -0.03144 -0.02551 -0.05353 0.06697 0.04918 39 3PZ -0.01444 -0.01072 -0.00865 -0.00699 0.04453 40 4XX -0.00774 0.00093 0.00263 0.00157 0.00705 41 4YY 0.00375 -0.00044 0.00159 -0.00183 -0.01073 42 4ZZ -0.00788 0.00349 0.00126 -0.00033 0.01049 43 4XY 0.00199 0.00023 -0.00135 -0.00080 -0.00222 44 4XZ 0.00064 0.00133 -0.00070 0.00196 -0.00449 45 4YZ 0.00011 -0.00026 -0.00222 0.00023 0.00050 46 4 C 1S 0.01416 -0.00751 -0.00058 0.00063 0.00022 47 2S -0.03209 0.01494 0.00058 -0.00256 0.00236 48 2PX 0.03173 0.06649 0.01489 0.06692 -0.07016 49 2PY -0.06729 -0.21345 0.00503 -0.09026 0.00503 50 2PZ 0.01049 -0.13998 0.08132 0.02588 0.03224 51 3S -0.01578 0.03245 0.00183 0.00829 -0.00584 52 3PX 0.00835 0.01847 0.01652 0.02943 -0.02368 53 3PY -0.02035 -0.06536 -0.00050 -0.02695 0.00680 54 3PZ 0.00768 -0.04779 0.03629 0.01618 0.00017 55 4XX 0.00221 -0.00162 -0.00422 -0.00331 0.00270 56 4YY -0.00129 0.00173 -0.00025 -0.00056 -0.00206 57 4ZZ 0.00221 0.00366 0.00424 0.00578 -0.00114 58 4XY 0.00077 0.00427 -0.00020 0.00601 0.00764 59 4XZ 0.00175 0.00082 -0.00353 -0.00041 -0.00402 60 4YZ -0.00104 0.00032 -0.00054 0.00056 -0.00347 61 5 H 1S 0.01055 0.13663 -0.02291 0.02960 0.03256 62 2S 0.00674 0.08714 -0.01008 0.01979 0.02619 63 6 H 1S 0.01082 0.13664 -0.02285 0.02966 -0.03269 64 2S 0.00688 0.08717 -0.01005 0.01982 -0.02628 65 7 C 1S 0.05798 -0.01553 0.00276 0.00831 0.06579 66 2S -0.11657 0.03212 -0.00941 -0.01920 -0.13528 67 2PX 0.04256 -0.03773 -0.08454 0.03667 0.03243 68 2PY 0.12825 -0.00398 0.06784 -0.10162 -0.07789 69 2PZ -0.11150 0.08342 0.09294 -0.11885 -0.07786 70 3S -0.10280 0.03801 0.01266 -0.02420 -0.13954 71 3PX 0.01498 -0.00978 -0.03363 0.00621 0.01809 72 3PY 0.02926 0.00213 0.01815 -0.03163 -0.02314 73 3PZ -0.03501 0.02526 0.02069 -0.04230 -0.04096 74 4XX 0.00365 -0.00094 0.00181 -0.00033 0.00194 75 4YY -0.00372 0.00210 0.00036 -0.00248 0.00852 76 4ZZ 0.00651 -0.00110 0.00105 -0.00068 -0.00107 77 4XY 0.00238 -0.00095 0.00052 0.00023 0.00445 78 4XZ 0.00101 -0.00124 0.00110 0.00297 0.00544 79 4YZ -0.00628 0.00032 -0.00072 0.00207 -0.01037 80 8 H 1S -0.06371 0.05186 0.06970 -0.08871 -0.12720 81 2S -0.02603 0.03154 0.05309 -0.05639 -0.07664 82 9 C 1S 0.05797 -0.01555 0.00272 0.00823 -0.06580 83 2S -0.11657 0.03217 -0.00934 -0.01904 0.13530 84 2PX 0.04267 -0.03775 -0.08450 0.03659 -0.03241 85 2PY -0.12814 0.00386 -0.06803 0.10165 -0.07798 86 2PZ -0.11161 0.08342 0.09292 -0.11874 0.07786 87 3S -0.10279 0.03802 0.01266 -0.02405 0.13954 88 3PX 0.01501 -0.00980 -0.03361 0.00617 -0.01809 89 3PY -0.02923 -0.00217 -0.01824 0.03164 -0.02319 90 3PZ -0.03504 0.02530 0.02073 -0.04224 0.04096 91 4XX 0.00365 -0.00094 0.00181 -0.00034 -0.00194 92 4YY -0.00373 0.00209 0.00036 -0.00249 -0.00850 93 4ZZ 0.00652 -0.00110 0.00105 -0.00068 0.00106 94 4XY -0.00237 0.00095 -0.00052 -0.00023 0.00446 95 4XZ 0.00101 -0.00124 0.00110 0.00297 -0.00543 96 4YZ 0.00627 -0.00032 0.00072 -0.00208 -0.01039 97 10 H 1S -0.06371 0.05189 0.06976 -0.08860 0.12723 98 2S -0.02603 0.03155 0.05311 -0.05633 0.07665 99 11 H 1S 0.11535 0.01762 0.06364 -0.09383 -0.12918 100 2S 0.04955 0.01342 0.03825 -0.05360 -0.07944 101 12 H 1S 0.11535 0.01769 0.06364 -0.09372 0.12919 102 2S 0.04954 0.01345 0.03823 -0.05353 0.07943 103 13 C 1S 0.04080 -0.00134 -0.00371 0.00093 -0.04752 104 2S -0.08220 0.00170 0.00771 -0.00121 0.09587 105 2PX -0.08677 0.01025 0.03343 -0.07374 0.09892 106 2PY -0.08151 -0.01672 -0.04442 0.08220 -0.03680 107 2PZ 0.06080 -0.06235 -0.08608 0.03160 -0.04214 108 3S -0.08335 0.00642 0.01511 -0.00526 0.13168 109 3PX -0.02813 -0.00111 0.01189 -0.02914 0.04122 110 3PY -0.02397 -0.00560 -0.01901 0.03286 -0.01686 111 3PZ 0.02049 -0.01966 -0.03448 0.01359 -0.01845 112 4XX 0.00419 -0.00095 -0.00010 -0.00091 0.00008 113 4YY -0.00233 0.00000 0.00068 -0.00017 -0.00789 114 4ZZ 0.00096 0.00153 0.00224 -0.00221 0.00398 115 4XY 0.00386 0.00090 0.00169 -0.00254 -0.00888 116 4XZ -0.00644 0.00252 0.00335 -0.00360 0.00538 117 4YZ -0.00309 0.00006 -0.00063 0.00210 0.00430 118 14 H 1S -0.04411 -0.00256 0.01111 -0.04429 0.08901 119 2S -0.02029 0.00026 0.00756 -0.03145 0.05324 120 15 H 1S -0.04238 0.03730 0.05309 -0.02911 0.06877 121 2S -0.01979 0.03029 0.03423 -0.01947 0.03782 122 16 C 1S 0.04075 -0.00131 -0.00372 0.00096 0.04751 123 2S -0.08211 0.00163 0.00772 -0.00128 -0.09587 124 2PX -0.08683 0.01021 0.03339 -0.07374 -0.09899 125 2PY 0.08144 0.01676 0.04453 -0.08231 -0.03692 126 2PZ 0.06087 -0.06232 -0.08604 0.03153 0.04191 127 3S -0.08326 0.00636 0.01514 -0.00534 -0.13168 128 3PX -0.02814 -0.00114 0.01186 -0.02914 -0.04124 129 3PY 0.02396 0.00561 0.01905 -0.03290 -0.01691 130 3PZ 0.02051 -0.01964 -0.03448 0.01357 0.01835 131 4XX 0.00420 -0.00095 -0.00010 -0.00091 -0.00007 132 4YY -0.00234 0.00001 0.00068 -0.00015 0.00787 133 4ZZ 0.00096 0.00153 0.00224 -0.00222 -0.00398 134 4XY -0.00385 -0.00091 -0.00170 0.00253 -0.00888 135 4XZ -0.00645 0.00252 0.00334 -0.00360 -0.00539 136 4YZ 0.00308 -0.00006 0.00063 -0.00210 0.00431 137 17 H 1S -0.04405 -0.00261 0.01109 -0.04433 -0.08907 138 2S -0.02028 0.00023 0.00755 -0.03148 -0.05328 139 18 H 1S -0.04236 0.03726 0.05310 -0.02917 -0.06870 140 2S -0.01979 0.03028 0.03423 -0.01950 -0.03778 141 19 C 1S -0.00274 -0.01372 -0.00418 -0.00269 0.00000 142 2S 0.00688 0.03057 0.00819 0.00535 0.00000 143 2PX -0.01751 -0.17234 0.18736 0.05806 -0.00005 144 2PY 0.00020 -0.00008 -0.00005 -0.00012 0.09391 145 2PZ 0.00908 0.06479 0.23448 0.22772 -0.00016 146 3S 0.00801 0.04201 0.00934 0.01713 0.00000 147 3PX -0.00770 -0.06176 0.07728 0.02621 -0.00002 148 3PY 0.00005 -0.00003 -0.00002 -0.00005 0.03691 149 3PZ 0.00498 0.01472 0.09335 0.09504 -0.00006 150 4XX -0.00102 -0.00252 -0.00391 -0.00495 0.00000 151 4YY 0.00124 -0.00233 -0.00261 -0.00088 0.00001 152 4ZZ -0.00087 0.00140 0.00632 0.00484 -0.00001 153 4XY 0.00001 -0.00001 0.00000 0.00000 0.00379 154 4XZ 0.00201 0.01309 -0.00081 0.00637 0.00000 155 4YZ -0.00001 0.00000 -0.00001 0.00000 -0.00385 156 20 H 1S 0.00219 0.03450 0.13882 0.12173 -0.00011 157 2S -0.00302 0.03206 0.08835 0.07175 -0.00008 158 21 H 1S 0.00833 0.08404 -0.12206 -0.06047 0.00005 159 2S 0.00400 0.05242 -0.07693 -0.03502 0.00003 160 22 O 1S -0.00912 -0.02369 0.00788 -0.01537 0.00297 161 2S 0.02241 0.05357 -0.01824 0.03494 -0.00592 162 2PX -0.00517 -0.03446 0.12097 0.07574 -0.08976 163 2PY 0.03235 0.16773 -0.00890 0.10475 -0.01387 164 2PZ 0.01364 -0.03763 0.12122 0.08966 0.07404 165 3S 0.02516 0.08000 -0.02702 0.05576 -0.01811 166 3PX -0.00606 -0.02331 0.06983 0.04060 -0.04839 167 3PY 0.01910 0.09917 -0.00623 0.06271 -0.00514 168 3PZ 0.00849 -0.01770 0.07189 0.05365 0.03806 169 4XX 0.00178 0.00587 0.00009 0.00377 -0.00003 170 4YY -0.00224 -0.01438 0.00051 -0.00898 0.00145 171 4ZZ 0.00080 0.00654 0.00040 0.00319 0.00046 172 4XY 0.00266 0.01005 -0.00846 -0.00177 0.00392 173 4XZ 0.00018 -0.00429 0.00159 -0.00085 0.00043 174 4YZ -0.00192 -0.00205 -0.00855 -0.00892 -0.00299 175 23 O 1S -0.00908 -0.02370 0.00788 -0.01537 -0.00294 176 2S 0.02230 0.05359 -0.01824 0.03494 0.00587 177 2PX -0.00479 -0.03447 0.12102 0.07572 0.08967 178 2PY -0.03247 -0.16774 0.00883 -0.10484 -0.01360 179 2PZ 0.01330 -0.03775 0.12118 0.08964 -0.07410 180 3S 0.02501 0.08000 -0.02699 0.05576 0.01802 181 3PX -0.00588 -0.02332 0.06987 0.04060 0.04834 182 3PY -0.01916 -0.09919 0.00620 -0.06277 -0.00498 183 3PZ 0.00832 -0.01777 0.07187 0.05363 -0.03810 184 4XX 0.00179 0.00588 0.00008 0.00377 0.00002 185 4YY -0.00225 -0.01439 0.00050 -0.00899 -0.00143 186 4ZZ 0.00080 0.00654 0.00041 0.00321 -0.00047 187 4XY -0.00265 -0.01005 0.00846 0.00178 0.00392 188 4XZ 0.00016 -0.00430 0.00159 -0.00085 -0.00042 189 4YZ 0.00190 0.00203 0.00855 0.00891 -0.00300 26 27 28 29 30 O O O O O Eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41044 -0.39915 1 1 C 1S -0.01789 -0.03383 0.00131 -0.00312 0.01516 2 2S 0.04099 0.06693 -0.00458 0.00225 -0.02386 3 2PX -0.08182 0.14987 0.11139 0.08819 -0.02034 4 2PY 0.03007 0.06211 -0.00839 -0.03308 -0.01362 5 2PZ -0.00883 -0.16944 -0.16977 -0.05359 0.03260 6 3S 0.04772 0.11258 -0.00816 0.01800 -0.10333 7 3PX -0.03790 0.05294 0.03819 0.03160 -0.00165 8 3PY 0.01775 -0.00309 -0.00484 -0.00920 0.03335 9 3PZ -0.00607 -0.05072 -0.06997 -0.01701 0.00054 10 4XX -0.00350 -0.01111 -0.00551 -0.00706 0.00071 11 4YY 0.00131 0.00356 0.00270 0.00222 0.00190 12 4ZZ -0.00073 0.00320 0.00417 0.00339 -0.00015 13 4XY -0.00172 0.01580 0.00605 0.00047 -0.00144 14 4XZ -0.00274 0.00482 0.00130 0.00341 -0.00087 15 4YZ 0.00162 -0.01902 -0.00420 -0.00103 0.00519 16 2 C 1S 0.00145 0.02773 0.00133 0.00252 0.02559 17 2S -0.00071 -0.05676 -0.00183 -0.00404 -0.06152 18 2PX 0.03654 -0.03200 0.08588 -0.15857 -0.06351 19 2PY 0.01732 -0.02665 0.00848 -0.01866 0.27221 20 2PZ 0.08431 -0.00735 -0.04121 0.20371 -0.07379 21 3S -0.01219 -0.08795 -0.00875 -0.01965 -0.08024 22 3PX 0.01715 -0.01040 0.03184 -0.05697 -0.02258 23 3PY 0.01487 0.00013 0.01127 0.00156 0.07582 24 3PZ 0.03526 -0.01842 -0.01020 0.06738 -0.03262 25 4XX 0.00484 0.00072 0.00147 -0.00310 -0.00229 26 4YY -0.00154 -0.00362 -0.00053 -0.00208 0.01246 27 4ZZ -0.00330 0.00675 -0.00118 0.00468 -0.00253 28 4XY -0.00219 0.00125 -0.00282 0.00436 -0.00027 29 4XZ 0.00178 0.00084 0.00120 0.00174 0.00051 30 4YZ -0.00279 0.00098 0.00068 -0.00338 0.00213 31 3 C 1S 0.00146 -0.02773 0.00134 0.00248 -0.02561 32 2S -0.00074 0.05677 -0.00184 -0.00397 0.06155 33 2PX 0.03665 0.03207 0.08588 -0.15850 0.06340 34 2PY -0.01713 -0.02657 -0.00826 0.01851 0.27220 35 2PZ 0.08434 0.00708 -0.04120 0.20386 0.07400 36 3S -0.01222 0.08795 -0.00873 -0.01952 0.08030 37 3PX 0.01718 0.01041 0.03182 -0.05691 0.02259 38 3PY -0.01481 0.00015 -0.01117 -0.00161 0.07577 39 3PZ 0.03529 0.01831 -0.01017 0.06744 0.03261 40 4XX 0.00484 -0.00073 0.00147 -0.00308 0.00228 41 4YY -0.00155 0.00362 -0.00053 -0.00210 -0.01246 42 4ZZ -0.00329 -0.00675 -0.00119 0.00467 0.00253 43 4XY 0.00220 0.00125 0.00281 -0.00436 -0.00026 44 4XZ 0.00177 -0.00084 0.00120 0.00173 -0.00052 45 4YZ 0.00279 0.00099 -0.00068 0.00338 0.00213 46 4 C 1S -0.01788 0.03385 0.00131 -0.00310 -0.01513 47 2S 0.04098 -0.06695 -0.00459 0.00219 0.02379 48 2PX -0.08190 -0.15003 0.11135 0.08808 0.02001 49 2PY -0.03004 0.06186 0.00860 0.03319 -0.01411 50 2PZ -0.00870 0.16956 -0.16959 -0.05347 -0.03271 51 3S 0.04762 -0.11260 -0.00820 0.01790 0.10316 52 3PX -0.03789 -0.05296 0.03816 0.03157 0.00149 53 3PY -0.01778 -0.00317 0.00490 0.00916 0.03322 54 3PZ -0.00609 0.05073 -0.06990 -0.01699 -0.00056 55 4XX -0.00349 0.01110 -0.00550 -0.00704 -0.00068 56 4YY 0.00131 -0.00353 0.00269 0.00221 -0.00192 57 4ZZ -0.00073 -0.00322 0.00417 0.00338 0.00016 58 4XY 0.00173 0.01583 -0.00604 -0.00047 -0.00146 59 4XZ -0.00274 -0.00480 0.00129 0.00341 0.00084 60 4YZ -0.00164 -0.01903 0.00418 0.00102 0.00520 61 5 H 1S 0.01181 0.16939 0.08632 0.02655 -0.03437 62 2S -0.00535 0.13583 0.06738 0.01694 -0.02571 63 6 H 1S 0.01166 -0.16945 0.08620 0.02643 0.03456 64 2S -0.00549 -0.13588 0.06727 0.01679 0.02590 65 7 C 1S 0.00353 -0.02463 0.00015 -0.00464 0.00839 66 2S -0.00911 0.05101 -0.00165 0.00879 -0.02263 67 2PX 0.03957 -0.03569 0.02040 0.01730 -0.09643 68 2PY 0.05638 0.03064 -0.03459 0.17681 0.01465 69 2PZ -0.01224 0.05816 0.07101 -0.16045 0.17356 70 3S -0.00577 0.07291 0.00355 0.01654 -0.03047 71 3PX 0.01874 -0.00454 0.01337 0.00167 -0.02872 72 3PY 0.01495 0.01736 -0.01332 0.06451 0.03412 73 3PZ -0.00469 0.00742 0.02521 -0.06292 0.02987 74 4XX 0.00235 -0.00114 0.00161 -0.00237 -0.00041 75 4YY -0.00098 -0.00238 0.00054 -0.00270 0.00839 76 4ZZ -0.00089 0.00139 -0.00171 0.00324 -0.00302 77 4XY -0.00019 -0.00362 -0.00085 0.00052 -0.00673 78 4XZ -0.00186 -0.00210 -0.00281 0.00193 0.00158 79 4YZ -0.00152 0.00592 0.00015 -0.00163 0.01003 80 8 H 1S -0.00172 0.07066 0.01675 -0.02067 0.10554 81 2S 0.00279 0.05494 0.01637 -0.01917 0.10268 82 9 C 1S 0.00349 0.02462 0.00015 -0.00461 -0.00842 83 2S -0.00902 -0.05100 -0.00164 0.00874 0.02271 84 2PX 0.03964 0.03564 0.02037 0.01762 0.09665 85 2PY -0.05638 0.03094 0.03457 -0.17664 0.01512 86 2PZ -0.01227 -0.05807 0.07100 -0.16080 -0.17363 87 3S -0.00566 -0.07288 0.00355 0.01645 0.03058 88 3PX 0.01876 0.00451 0.01334 0.00177 0.02881 89 3PY -0.01491 0.01744 0.01334 -0.06443 0.03425 90 3PZ -0.00468 -0.00739 0.02523 -0.06300 -0.02987 91 4XX 0.00234 0.00114 0.00161 -0.00236 0.00042 92 4YY -0.00099 0.00237 0.00053 -0.00271 -0.00840 93 4ZZ -0.00089 -0.00139 -0.00171 0.00324 0.00302 94 4XY 0.00019 -0.00363 0.00085 -0.00054 -0.00672 95 4XZ -0.00187 0.00209 -0.00280 0.00193 -0.00160 96 4YZ 0.00151 0.00592 -0.00015 0.00164 0.01002 97 10 H 1S -0.00167 -0.07068 0.01672 -0.02087 -0.10568 98 2S 0.00281 -0.05495 0.01635 -0.01935 -0.10282 99 11 H 1S 0.00079 0.03957 -0.00074 -0.01340 -0.15343 100 2S 0.00020 0.02766 -0.00356 -0.01282 -0.15451 101 12 H 1S 0.00097 -0.03960 -0.00065 -0.01334 0.15345 102 2S 0.00034 -0.02768 -0.00349 -0.01275 0.15449 103 13 C 1S -0.00118 0.00484 0.00271 0.00614 -0.00812 104 2S 0.00232 -0.00759 -0.00642 -0.01437 0.01326 105 2PX 0.18487 -0.00368 0.00983 0.15767 -0.05164 106 2PY -0.00417 0.00030 -0.04546 0.11226 0.01595 107 2PZ 0.18251 0.06267 0.13106 -0.11230 0.13085 108 3S 0.00634 -0.02263 -0.00295 -0.02461 0.06426 109 3PX 0.08236 0.00958 -0.00132 0.06597 -0.02054 110 3PY -0.00240 -0.01059 -0.01849 0.05670 0.04168 111 3PZ 0.08248 0.02302 0.06197 -0.04759 0.06387 112 4XX 0.00767 0.00111 0.00465 -0.00089 0.00382 113 4YY 0.00007 0.00164 -0.00131 0.00104 -0.00522 114 4ZZ -0.00637 -0.00150 -0.00426 0.00262 -0.00081 115 4XY -0.00094 0.00079 0.00036 -0.00199 -0.00013 116 4XZ 0.00411 -0.00214 0.00052 0.00431 -0.00579 117 4YZ -0.00198 -0.00485 -0.00138 0.00083 -0.00636 118 14 H 1S 0.13219 0.00638 0.04001 0.03333 0.00444 119 2S 0.09709 0.00141 0.03500 0.03329 0.00054 120 15 H 1S -0.10437 -0.04534 -0.06521 0.03262 -0.07124 121 2S -0.08006 -0.04336 -0.04530 0.03582 -0.05860 122 16 C 1S -0.00114 -0.00485 0.00273 0.00615 0.00813 123 2S 0.00224 0.00760 -0.00647 -0.01438 -0.01329 124 2PX 0.18478 0.00342 0.00973 0.15773 0.05151 125 2PY 0.00411 0.00039 0.04534 -0.11203 0.01632 126 2PZ 0.18251 -0.06277 0.13109 -0.11253 -0.13109 127 3S 0.00621 0.02262 -0.00302 -0.02466 -0.06435 128 3PX 0.08233 -0.00968 -0.00137 0.06598 0.02048 129 3PY 0.00237 -0.01056 0.01842 -0.05658 0.04183 130 3PZ 0.08248 -0.02308 0.06197 -0.04770 -0.06392 131 4XX 0.00766 -0.00112 0.00465 -0.00091 -0.00384 132 4YY 0.00008 -0.00163 -0.00130 0.00105 0.00522 133 4ZZ -0.00637 0.00150 -0.00426 0.00263 0.00083 134 4XY 0.00094 0.00079 -0.00037 0.00198 -0.00015 135 4XZ 0.00411 0.00213 0.00052 0.00431 0.00578 136 4YZ 0.00199 -0.00485 0.00138 -0.00083 -0.00635 137 17 H 1S 0.13214 -0.00654 0.03998 0.03324 -0.00458 138 2S 0.09706 -0.00155 0.03498 0.03322 -0.00067 139 18 H 1S -0.10435 0.04541 -0.06523 0.03274 0.07146 140 2S -0.08003 0.04341 -0.04531 0.03591 0.05883 141 19 C 1S -0.01966 -0.00001 0.01811 0.01217 -0.00005 142 2S 0.04225 0.00002 -0.03669 -0.02628 0.00011 143 2PX -0.07533 -0.00011 0.28438 0.05811 0.00020 144 2PY -0.00003 0.19995 0.00016 0.00014 -0.03949 145 2PZ 0.16647 0.00020 -0.04897 -0.06074 -0.00005 146 3S 0.05164 0.00003 -0.04848 -0.02785 0.00013 147 3PX -0.03059 -0.00004 0.10743 0.02132 0.00008 148 3PY 0.00000 0.09470 0.00006 0.00006 -0.01172 149 3PZ 0.06492 0.00008 -0.02259 -0.01975 -0.00003 150 4XX 0.00340 0.00000 -0.01997 -0.00619 0.00000 151 4YY -0.01564 0.00000 0.02649 0.01445 -0.00002 152 4ZZ 0.01033 0.00000 -0.00577 -0.00731 0.00002 153 4XY 0.00000 0.00634 0.00000 0.00000 -0.00102 154 4XZ 0.00552 0.00001 -0.00845 -0.00037 -0.00002 155 4YZ -0.00001 -0.00861 0.00001 0.00001 0.00335 156 20 H 1S 0.10875 0.00007 -0.03088 -0.05039 0.00006 157 2S 0.07372 0.00005 -0.01850 -0.04299 0.00002 158 21 H 1S 0.03726 0.00004 -0.18263 -0.04071 -0.00005 159 2S 0.02365 0.00003 -0.14252 -0.02899 -0.00007 160 22 O 1S 0.01284 0.01396 -0.01824 -0.01358 -0.00461 161 2S -0.02809 -0.03185 0.04013 0.02819 0.00695 162 2PX 0.10174 -0.21100 -0.17371 -0.09726 0.04013 163 2PY 0.04063 -0.03153 -0.04021 0.03051 0.03152 164 2PZ -0.05609 0.12271 0.13496 0.08747 0.00534 165 3S -0.05906 -0.06580 0.08273 0.06078 0.03267 166 3PX 0.05324 -0.11029 -0.09402 -0.05460 0.02874 167 3PY 0.02219 -0.01002 -0.02097 0.02377 0.01601 168 3PZ -0.02689 0.05919 0.07565 0.05393 0.00568 169 4XX 0.00335 -0.00029 -0.00907 -0.00183 -0.00038 170 4YY -0.00300 0.00177 0.00359 -0.00246 -0.00233 171 4ZZ 0.00417 0.00364 0.00037 -0.00114 -0.00172 172 4XY -0.00359 0.00866 0.00565 0.00419 -0.00131 173 4XZ -0.00331 -0.00153 0.00194 0.00207 0.00115 174 4YZ 0.00105 -0.00500 -0.00651 -0.00349 0.00008 175 23 O 1S 0.01284 -0.01395 -0.01826 -0.01361 0.00474 176 2S -0.02808 0.03184 0.04016 0.02826 -0.00722 177 2PX 0.10190 0.21116 -0.17353 -0.09711 -0.03989 178 2PY -0.04054 -0.03143 0.03995 -0.03072 0.03217 179 2PZ -0.05625 -0.12286 0.13501 0.08732 -0.00558 180 3S -0.05901 0.06575 0.08282 0.06091 -0.03323 181 3PX 0.05333 0.11037 -0.09391 -0.05452 -0.02858 182 3PY -0.02213 -0.00997 0.02084 -0.02388 0.01642 183 3PZ -0.02698 -0.05927 0.07569 0.05384 -0.00585 184 4XX 0.00334 0.00029 -0.00906 -0.00183 0.00038 185 4YY -0.00299 -0.00177 0.00357 -0.00247 0.00238 186 4ZZ 0.00416 -0.00364 0.00038 -0.00113 0.00172 187 4XY 0.00360 0.00866 -0.00565 -0.00419 -0.00130 188 4XZ -0.00331 0.00154 0.00194 0.00206 -0.00115 189 4YZ -0.00106 -0.00500 0.00652 0.00349 0.00008 31 32 33 34 35 O O O O O Eigenvalues -- -0.39271 -0.38372 -0.36042 -0.35581 -0.34229 1 1 C 1S 0.00881 0.01297 -0.00689 -0.00102 0.03571 2 2S -0.02056 -0.02767 0.01615 0.00837 -0.07865 3 2PX -0.06656 -0.10562 0.02543 -0.11259 0.04133 4 2PY 0.14429 0.18395 -0.01288 -0.18250 -0.01273 5 2PZ -0.05474 -0.07352 0.12486 -0.10617 -0.03561 6 3S -0.04040 -0.05502 0.02510 -0.00661 -0.13203 7 3PX -0.03765 -0.04914 0.05847 -0.06337 -0.02071 8 3PY 0.02970 0.04150 -0.02521 -0.06070 0.03827 9 3PZ -0.01638 -0.03879 0.04768 -0.07586 0.00093 10 4XX 0.00469 0.01001 -0.00039 -0.00009 -0.00042 11 4YY -0.00539 -0.00736 -0.00519 0.00505 0.00928 12 4ZZ 0.00424 0.00350 0.00595 -0.00892 -0.00418 13 4XY 0.00567 0.00593 0.00368 -0.00149 -0.00532 14 4XZ -0.00535 -0.00645 -0.00272 0.00416 0.00841 15 4YZ -0.00317 -0.00338 0.00844 0.00739 0.00321 16 2 C 1S -0.00054 -0.00564 -0.00324 -0.00941 -0.00807 17 2S 0.00101 0.01330 0.00917 0.02428 0.02119 18 2PX -0.01542 0.00810 -0.08331 0.09696 -0.00011 19 2PY 0.02179 -0.04088 -0.10197 -0.02393 -0.06578 20 2PZ 0.03923 0.05685 -0.05021 0.08918 -0.02112 21 3S -0.00245 0.01698 -0.01426 0.01029 -0.00224 22 3PX 0.01576 0.00031 -0.05625 0.05002 -0.01367 23 3PY 0.01382 0.00062 -0.01507 -0.00444 -0.02029 24 3PZ -0.01607 0.02461 -0.04607 0.05729 -0.01569 25 4XX -0.00158 -0.00431 0.00003 -0.00682 -0.00364 26 4YY 0.00227 -0.00309 -0.00453 -0.00451 -0.00271 27 4ZZ 0.00011 0.00398 0.00507 0.00563 0.00426 28 4XY 0.00422 -0.00582 0.00277 -0.00141 -0.00001 29 4XZ 0.00080 -0.00080 -0.00167 -0.00342 -0.00235 30 4YZ -0.00990 0.00391 0.00156 -0.00227 0.00048 31 3 C 1S -0.00049 -0.00561 0.00329 -0.00937 0.00806 32 2S 0.00086 0.01320 -0.00932 0.02417 -0.02116 33 2PX -0.01562 0.00782 0.08272 0.09730 0.00026 34 2PY -0.02238 0.04056 -0.10203 0.02324 -0.06579 35 2PZ 0.03899 0.05674 0.04939 0.08959 0.02114 36 3S -0.00255 0.01692 0.01427 0.01032 0.00228 37 3PX 0.01569 0.00019 0.05591 0.05036 0.01373 38 3PY -0.01387 -0.00065 -0.01507 0.00434 -0.02027 39 3PZ -0.01616 0.02457 0.04560 0.05761 0.01571 40 4XX -0.00157 -0.00432 0.00002 -0.00682 0.00364 41 4YY 0.00228 -0.00307 0.00456 -0.00448 0.00270 42 4ZZ 0.00012 0.00398 -0.00511 0.00560 -0.00426 43 4XY -0.00422 0.00581 0.00276 0.00142 -0.00001 44 4XZ 0.00079 -0.00079 0.00170 -0.00340 0.00235 45 4YZ 0.00990 -0.00392 0.00156 0.00227 0.00049 46 4 C 1S 0.00883 0.01298 0.00690 -0.00100 -0.03570 47 2S -0.02058 -0.02768 -0.01622 0.00830 0.07865 48 2PX -0.06655 -0.10561 -0.02464 -0.11275 -0.04130 49 2PY -0.14421 -0.18386 -0.01444 0.18246 -0.01275 50 2PZ -0.05474 -0.07354 -0.12412 -0.10695 0.03556 51 3S -0.04055 -0.05510 -0.02509 -0.00674 0.13198 52 3PX -0.03764 -0.04912 -0.05804 -0.06381 0.02072 53 3PY -0.02971 -0.04145 -0.02570 0.06048 0.03829 54 3PZ -0.01639 -0.03878 -0.04718 -0.07615 -0.00094 55 4XX 0.00470 0.01002 0.00042 -0.00009 0.00042 56 4YY -0.00539 -0.00736 0.00512 0.00510 -0.00929 57 4ZZ 0.00424 0.00350 -0.00588 -0.00898 0.00418 58 4XY -0.00566 -0.00593 0.00366 0.00152 -0.00531 59 4XZ -0.00536 -0.00647 0.00269 0.00420 -0.00841 60 4YZ 0.00314 0.00334 0.00851 -0.00731 0.00320 61 5 H 1S 0.06860 0.07627 -0.04584 -0.05909 -0.02360 62 2S 0.07631 0.07344 -0.04475 -0.05810 0.00038 63 6 H 1S 0.06849 0.07615 0.04634 -0.05879 0.02361 64 2S 0.07623 0.07337 0.04524 -0.05781 -0.00038 65 7 C 1S -0.01826 0.00530 -0.00570 -0.00736 -0.00686 66 2S 0.04230 -0.01020 0.00553 0.01775 0.01482 67 2PX 0.07345 0.01519 -0.02664 0.12061 0.00689 68 2PY -0.17568 0.16779 -0.00698 0.07634 0.00254 69 2PZ -0.12231 0.02295 -0.04805 -0.00972 -0.02064 70 3S 0.06745 -0.02130 0.07665 0.00552 0.02643 71 3PX 0.02907 0.01624 -0.01318 0.06309 0.00683 72 3PY -0.04765 0.05174 -0.02098 0.02553 0.00109 73 3PZ -0.04619 0.01154 -0.04594 0.00404 -0.01404 74 4XX -0.00340 0.00225 -0.00141 0.00070 -0.00108 75 4YY 0.00504 -0.00319 -0.00416 -0.00072 -0.00254 76 4ZZ -0.00741 0.00514 0.00321 -0.00140 0.00146 77 4XY 0.00152 -0.00146 -0.00230 -0.00173 0.00010 78 4XZ 0.00463 -0.00523 0.00232 -0.00494 -0.00117 79 4YZ -0.00210 0.00032 -0.00177 -0.00138 -0.00043 80 8 H 1S -0.11626 0.05925 -0.01320 -0.00104 -0.00282 81 2S -0.11395 0.05878 -0.00421 0.00465 -0.00154 82 9 C 1S -0.01824 0.00532 0.00576 -0.00733 0.00685 83 2S 0.04226 -0.01023 -0.00566 0.01773 -0.01481 84 2PX 0.07307 0.01518 0.02577 0.12086 -0.00681 85 2PY 0.17581 -0.16781 -0.00640 -0.07629 0.00247 86 2PZ -0.12179 0.02301 0.04820 -0.00945 0.02064 87 3S 0.06729 -0.02145 -0.07672 0.00500 -0.02643 88 3PX 0.02893 0.01622 0.01275 0.06320 -0.00679 89 3PY 0.04761 -0.05180 -0.02080 -0.02565 0.00105 90 3PZ -0.04604 0.01158 0.04594 0.00434 0.01405 91 4XX -0.00340 0.00225 0.00141 0.00071 0.00108 92 4YY 0.00505 -0.00318 0.00417 -0.00069 0.00254 93 4ZZ -0.00741 0.00514 -0.00320 -0.00142 -0.00146 94 4XY -0.00152 0.00148 -0.00231 0.00172 0.00009 95 4XZ 0.00463 -0.00522 -0.00229 -0.00496 0.00116 96 4YZ 0.00209 -0.00034 -0.00178 0.00136 -0.00042 97 10 H 1S -0.11602 0.05937 0.01324 -0.00095 0.00282 98 2S -0.11373 0.05889 0.00421 0.00466 0.00154 99 11 H 1S 0.01762 -0.02443 0.05552 -0.02393 0.03341 100 2S 0.01251 -0.03492 0.06526 -0.02414 0.02830 101 12 H 1S 0.01732 -0.02460 -0.05541 -0.02428 -0.03341 102 2S 0.01216 -0.03511 -0.06517 -0.02456 -0.02828 103 13 C 1S 0.01618 -0.01283 0.00660 0.00106 0.00459 104 2S -0.03488 0.02971 -0.01208 -0.00559 -0.00416 105 2PX 0.08275 -0.09710 0.13223 -0.07263 0.12336 106 2PY -0.16933 0.17695 -0.00362 -0.08673 -0.00088 107 2PZ -0.10859 0.00320 0.15925 -0.07820 0.09114 108 3S -0.07111 0.03657 -0.04648 0.00528 -0.04717 109 3PX 0.05020 -0.04746 0.05945 -0.03954 0.07239 110 3PY -0.06558 0.08130 -0.01865 -0.04073 -0.01405 111 3PZ -0.04390 0.00594 0.06348 -0.03332 0.03990 112 4XX 0.00111 -0.00762 0.00486 -0.00713 0.00553 113 4YY -0.00554 0.00533 0.00251 -0.00312 0.00141 114 4ZZ 0.00949 -0.00152 -0.00692 0.01034 -0.00484 115 4XY 0.00032 -0.00028 -0.00732 -0.00001 -0.00715 116 4XZ 0.00234 -0.00412 0.00383 -0.00401 0.00454 117 4YZ 0.00076 0.00039 -0.01188 -0.00017 -0.00668 118 14 H 1S 0.04061 -0.08080 0.11258 -0.04823 0.09756 119 2S 0.03423 -0.07648 0.10910 -0.04677 0.09214 120 15 H 1S 0.08876 -0.02229 -0.11602 0.07454 -0.07137 121 2S 0.09370 -0.01835 -0.11117 0.07419 -0.06851 122 16 C 1S 0.01616 -0.01283 -0.00661 0.00101 -0.00459 123 2S -0.03486 0.02972 0.01213 -0.00552 0.00416 124 2PX 0.08255 -0.09696 -0.13166 -0.07382 -0.12337 125 2PY 0.16946 -0.17704 -0.00426 0.08673 -0.00092 126 2PZ -0.10807 0.00342 -0.15864 -0.07919 -0.09120 127 3S -0.07092 0.03664 0.04645 0.00561 0.04717 128 3PX 0.05010 -0.04740 -0.05912 -0.04012 -0.07240 129 3PY 0.06555 -0.08141 -0.01896 0.04061 -0.01408 130 3PZ -0.04362 0.00606 -0.06323 -0.03368 -0.03996 131 4XX 0.00111 -0.00761 -0.00479 -0.00717 -0.00552 132 4YY -0.00555 0.00533 -0.00248 -0.00314 -0.00140 133 4ZZ 0.00949 -0.00153 0.00682 0.01039 0.00482 134 4XY -0.00032 0.00028 -0.00731 -0.00006 -0.00715 135 4XZ 0.00232 -0.00413 -0.00381 -0.00406 -0.00456 136 4YZ -0.00075 -0.00036 -0.01190 0.00007 -0.00669 137 17 H 1S 0.04061 -0.08069 -0.11224 -0.04916 -0.09761 138 2S 0.03424 -0.07638 -0.10878 -0.04766 -0.09218 139 18 H 1S 0.08858 -0.02256 0.11540 0.07531 0.07136 140 2S 0.09357 -0.01857 0.11056 0.07495 0.06850 141 19 C 1S -0.02245 -0.02755 -0.00008 0.01611 0.00001 142 2S 0.05429 0.06616 0.00020 -0.04071 -0.00002 143 2PX 0.11353 0.13260 0.00004 0.01655 0.00003 144 2PY 0.00004 0.00000 0.04818 0.00010 -0.18309 145 2PZ -0.00604 0.00953 -0.00081 0.22077 -0.00003 146 3S 0.06531 0.07418 0.00024 -0.05053 -0.00002 147 3PX 0.04390 0.05033 0.00013 -0.02436 0.00000 148 3PY 0.00001 0.00001 0.00490 -0.00002 -0.02566 149 3PZ -0.00567 -0.01113 -0.00030 0.07626 0.00000 150 4XX -0.00113 -0.00204 0.00005 -0.01537 0.00000 151 4YY -0.00605 -0.01033 0.00000 -0.00067 -0.00001 152 4ZZ 0.00618 0.01056 -0.00005 0.01661 0.00001 153 4XY 0.00000 0.00000 0.01386 0.00006 -0.02049 154 4XZ -0.00656 -0.00837 -0.00001 0.00146 -0.00001 155 4YZ -0.00001 -0.00001 0.00632 0.00002 0.00893 156 20 H 1S 0.03120 0.05560 -0.00045 0.13033 0.00003 157 2S 0.00816 0.04280 -0.00046 0.13192 0.00003 158 21 H 1S -0.04114 -0.05090 0.00025 -0.08175 -0.00003 159 2S -0.04802 -0.06287 0.00023 -0.07923 -0.00003 160 22 O 1S 0.02621 0.03219 0.01226 -0.02276 -0.03659 161 2S -0.05164 -0.06568 -0.02854 0.04285 0.07400 162 2PX 0.03851 0.05685 0.16279 -0.07885 -0.09724 163 2PY -0.14464 -0.18240 -0.11018 0.12212 0.35719 164 2PZ -0.05149 -0.10030 0.17368 -0.09380 -0.07115 165 3S -0.12407 -0.14449 -0.02872 0.11613 0.14558 166 3PX 0.02591 0.03994 0.11875 -0.05416 -0.07261 167 3PY -0.08918 -0.11641 -0.07515 0.07293 0.23903 168 3PZ -0.03479 -0.06723 0.11483 -0.05997 -0.04899 169 4XX -0.00164 -0.00341 0.00370 -0.00872 -0.00238 170 4YY 0.01116 0.01300 0.00381 -0.00915 -0.01765 171 4ZZ 0.00289 0.00363 -0.00475 0.00465 0.00107 172 4XY -0.00093 -0.00145 -0.00838 -0.00006 0.00809 173 4XZ -0.00088 -0.00186 0.00244 -0.00385 0.00110 174 4YZ 0.00059 0.00253 -0.00597 0.00513 0.00131 175 23 O 1S 0.02621 0.03220 -0.01205 -0.02286 0.03656 176 2S -0.05165 -0.06569 0.02813 0.04307 -0.07395 177 2PX 0.03857 0.05685 -0.16223 -0.08026 0.09707 178 2PY 0.14471 0.18261 -0.10893 -0.12304 0.35711 179 2PZ -0.05133 -0.10015 -0.17327 -0.09536 0.07142 180 3S -0.12404 -0.14449 0.02766 0.11634 -0.14546 181 3PX 0.02596 0.03994 -0.11835 -0.05519 0.07249 182 3PY 0.08923 0.11655 -0.07439 -0.07356 0.23899 183 3PZ -0.03468 -0.06713 -0.11458 -0.06100 0.04917 184 4XX -0.00164 -0.00342 -0.00364 -0.00875 0.00237 185 4YY 0.01116 0.01301 -0.00372 -0.00918 0.01765 186 4ZZ 0.00289 0.00362 0.00472 0.00468 -0.00107 187 4XY 0.00093 0.00145 -0.00838 -0.00001 0.00808 188 4XZ -0.00088 -0.00186 -0.00242 -0.00386 -0.00110 189 4YZ -0.00058 -0.00253 -0.00594 -0.00519 0.00133 36 37 38 39 40 O O O O O Eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 1 1 C 1S 0.00082 -0.00098 0.00265 -0.01246 0.00516 2 2S -0.00317 0.00442 -0.00362 0.03465 -0.00538 3 2PX 0.09821 0.05476 -0.04964 0.03302 -0.07722 4 2PY 0.02699 0.01290 -0.07420 0.00592 0.01051 5 2PZ 0.01438 0.03115 -0.04926 0.03105 -0.10577 6 3S -0.02139 -0.02194 -0.00559 0.02163 -0.04160 7 3PX 0.03563 0.05123 -0.04032 0.04413 -0.05012 8 3PY 0.04879 0.03745 -0.02008 0.00677 -0.03365 9 3PZ 0.03304 0.00541 -0.03435 0.01951 -0.06306 10 4XX -0.01401 -0.00578 0.00099 -0.01062 -0.00942 11 4YY 0.00594 0.00205 0.00284 0.00280 0.00302 12 4ZZ 0.00715 0.00353 -0.00432 0.00511 0.00322 13 4XY 0.00348 0.00204 0.00135 0.00031 -0.00522 14 4XZ 0.00107 -0.00050 0.00320 -0.00978 -0.01072 15 4YZ 0.00314 0.00315 0.00357 -0.00002 -0.00707 16 2 C 1S 0.01039 0.00366 -0.00054 0.01361 0.01252 17 2S -0.02622 -0.00434 -0.00517 -0.02315 -0.02005 18 2PX -0.11007 0.14489 -0.06363 0.08998 0.23867 19 2PY 0.02159 -0.03575 0.18648 0.06729 0.08163 20 2PZ 0.10672 -0.18827 -0.02114 0.07797 0.17276 21 3S -0.02010 -0.05892 0.02357 -0.08356 -0.08145 22 3PX -0.05740 0.04695 -0.02085 0.05447 0.18797 23 3PY -0.00860 0.02084 0.05335 0.06728 0.04939 24 3PZ 0.05897 -0.07578 -0.01145 0.05317 0.13494 25 4XX 0.00383 0.00831 -0.00790 -0.00383 -0.00748 26 4YY 0.00085 -0.00352 0.02058 0.00279 0.00192 27 4ZZ -0.00239 -0.00245 -0.00985 0.00602 0.00586 28 4XY 0.00279 -0.00401 -0.00409 -0.00554 -0.00303 29 4XZ 0.00408 -0.00048 0.00398 0.01024 0.00268 30 4YZ -0.00423 0.00703 -0.00246 -0.00196 -0.00246 31 3 C 1S -0.01038 -0.00364 -0.00050 0.01360 -0.01252 32 2S 0.02621 0.00429 -0.00522 -0.02316 0.02016 33 2PX 0.10983 -0.14512 -0.06335 0.09020 -0.23801 34 2PY 0.02158 -0.03650 -0.18637 -0.06741 0.08151 35 2PZ -0.10676 0.18805 -0.02169 0.07796 -0.17243 36 3S 0.02006 0.05893 0.02331 -0.08330 0.08076 37 3PX 0.05730 -0.04709 -0.02080 0.05466 -0.18780 38 3PY -0.00855 0.02064 -0.05338 -0.06721 0.04904 39 3PZ -0.05899 0.07571 -0.01163 0.05310 -0.13441 40 4XX -0.00384 -0.00831 -0.00787 -0.00386 0.00749 41 4YY -0.00082 0.00356 0.02057 0.00280 -0.00189 42 4ZZ 0.00238 0.00242 -0.00986 0.00602 -0.00593 43 4XY 0.00280 -0.00402 0.00407 0.00552 -0.00301 44 4XZ -0.00407 0.00049 0.00399 0.01024 -0.00284 45 4YZ -0.00423 0.00704 0.00248 0.00197 -0.00243 46 4 C 1S -0.00083 0.00098 0.00262 -0.01245 -0.00502 47 2S 0.00319 -0.00440 -0.00357 0.03465 0.00515 48 2PX -0.09825 -0.05478 -0.04937 0.03305 0.07510 49 2PY 0.02716 0.01306 0.07416 -0.00592 0.01122 50 2PZ -0.01453 -0.03114 -0.04913 0.03109 0.10354 51 3S 0.02143 0.02198 -0.00549 0.02141 0.04064 52 3PX -0.03568 -0.05125 -0.04013 0.04412 0.04878 53 3PY 0.04885 0.03747 0.01999 -0.00676 -0.03305 54 3PZ -0.03310 -0.00540 -0.03425 0.01943 0.06154 55 4XX 0.01401 0.00579 0.00096 -0.01061 0.00927 56 4YY -0.00594 -0.00205 0.00286 0.00280 -0.00299 57 4ZZ -0.00715 -0.00354 -0.00430 0.00511 -0.00308 58 4XY 0.00348 0.00204 -0.00136 -0.00031 -0.00533 59 4XZ -0.00105 0.00051 0.00320 -0.00978 0.01066 60 4YZ 0.00313 0.00315 -0.00357 0.00002 -0.00718 61 5 H 1S 0.02529 0.00153 -0.02696 0.02182 0.06195 62 2S 0.02056 -0.01850 -0.02847 0.02316 0.10948 63 6 H 1S -0.02534 -0.00163 -0.02691 0.02180 -0.06165 64 2S -0.02061 0.01839 -0.02845 0.02314 -0.10884 65 7 C 1S 0.00545 0.00342 -0.00471 -0.00858 -0.00392 66 2S -0.01195 -0.02222 0.01558 0.00881 0.00855 67 2PX 0.01548 -0.06254 0.00386 0.26239 0.17154 68 2PY -0.00284 -0.01998 -0.21232 -0.01428 0.02461 69 2PZ -0.10121 0.17187 0.00450 0.10499 0.03327 70 3S -0.04006 0.07958 0.00301 0.06245 -0.01513 71 3PX -0.02046 -0.00938 -0.00173 0.17192 0.11344 72 3PY 0.00509 -0.04792 -0.07723 -0.00005 0.04998 73 3PZ -0.02526 0.01165 0.01290 0.05515 0.03866 74 4XX -0.00049 0.00257 -0.00262 0.00038 0.00364 75 4YY 0.00001 -0.00131 0.00905 0.00166 0.00311 76 4ZZ -0.00229 0.00254 -0.00913 -0.00664 -0.00883 77 4XY 0.00156 -0.00522 0.00116 -0.00734 0.01255 78 4XZ 0.00517 -0.00480 0.00537 -0.00113 -0.00525 79 4YZ -0.00860 0.01431 -0.00442 -0.00567 0.00049 80 8 H 1S -0.07405 0.11238 -0.07631 -0.02601 -0.03214 81 2S -0.07398 0.14730 -0.08583 -0.02538 -0.04366 82 9 C 1S -0.00545 -0.00343 -0.00470 -0.00857 0.00387 83 2S 0.01197 0.02226 0.01552 0.00879 -0.00849 84 2PX -0.01559 0.06253 0.00348 0.26243 -0.17360 85 2PY -0.00264 -0.01911 0.21238 0.01443 0.02471 86 2PZ 0.10115 -0.17182 0.00497 0.10516 -0.03443 87 3S 0.04005 -0.07961 0.00321 0.06229 0.01527 88 3PX 0.02041 0.00938 -0.00188 0.17194 -0.11520 89 3PY 0.00518 -0.04765 0.07735 0.00008 0.05009 90 3PZ 0.02525 -0.01161 0.01292 0.05529 -0.03969 91 4XX 0.00048 -0.00257 -0.00262 0.00037 -0.00365 92 4YY 0.00002 0.00131 0.00903 0.00167 -0.00309 93 4ZZ 0.00227 -0.00255 -0.00912 -0.00664 0.00879 94 4XY 0.00156 -0.00523 -0.00115 0.00734 0.01247 95 4XZ -0.00515 0.00480 0.00536 -0.00114 0.00524 96 4YZ -0.00860 0.01433 0.00442 0.00566 0.00045 97 10 H 1S 0.07395 -0.11259 -0.07610 -0.02597 0.03207 98 2S 0.07388 -0.14754 -0.08552 -0.02537 0.04362 99 11 H 1S -0.00963 0.03365 0.15600 0.02666 -0.01801 100 2S -0.03103 0.03873 0.17131 0.03260 -0.04966 101 12 H 1S 0.00979 -0.03324 0.15611 0.02659 0.01812 102 2S 0.03121 -0.03826 0.17141 0.03249 0.04988 103 13 C 1S -0.00285 0.00736 -0.00613 0.00358 -0.00737 104 2S 0.01012 -0.01765 0.01715 -0.00923 0.01176 105 2PX -0.18993 0.10596 0.03106 -0.00767 0.06139 106 2PY -0.00991 0.01460 0.26544 0.06592 0.01241 107 2PZ -0.00273 -0.19469 -0.01896 -0.04406 0.05418 108 3S 0.00558 -0.05676 0.00451 -0.00830 0.06546 109 3PX -0.09393 0.06537 0.02596 -0.00939 0.03990 110 3PY 0.00204 0.00346 0.13071 0.04383 0.02215 111 3PZ -0.01028 -0.10448 -0.01720 0.00287 0.01223 112 4XX -0.00518 -0.00490 -0.00670 -0.00770 0.01391 113 4YY 0.00085 -0.00028 0.01192 0.00218 -0.00383 114 4ZZ 0.00198 0.00872 -0.00829 0.00532 -0.01127 115 4XY 0.01180 -0.00619 0.00350 0.00114 -0.00449 116 4XZ -0.00643 0.00378 0.00174 -0.00082 0.00359 117 4YZ 0.00052 0.01228 -0.00189 -0.00164 -0.00131 118 14 H 1S -0.11719 0.00570 -0.04342 -0.04230 0.08556 119 2S -0.11435 0.00541 -0.04719 -0.04366 0.10686 120 15 H 1S 0.01554 0.12282 -0.05432 0.01785 -0.06348 121 2S 0.00989 0.12888 -0.06166 0.04651 -0.10816 122 16 C 1S 0.00285 -0.00737 -0.00611 0.00357 0.00719 123 2S -0.01010 0.01767 0.01711 -0.00924 -0.01138 124 2PX 0.19000 -0.10584 0.03125 -0.00755 -0.06206 125 2PY -0.01007 0.01370 -0.26542 -0.06590 0.01247 126 2PZ 0.00274 0.19472 -0.01973 -0.04406 -0.05385 127 3S -0.00556 0.05677 0.00433 -0.00809 -0.06425 128 3PX 0.09396 -0.06529 0.02610 -0.00941 -0.04018 129 3PY 0.00196 0.00302 -0.13067 -0.04390 0.02245 130 3PZ 0.01029 0.10445 -0.01760 0.00292 -0.01187 131 4XX 0.00515 0.00491 -0.00672 -0.00769 -0.01395 132 4YY -0.00082 0.00028 0.01191 0.00217 0.00386 133 4ZZ -0.00198 -0.00874 -0.00826 0.00532 0.01128 134 4XY 0.01179 -0.00619 -0.00352 -0.00114 -0.00450 135 4XZ 0.00645 -0.00377 0.00173 -0.00083 -0.00364 136 4YZ 0.00053 0.01228 0.00188 0.00163 -0.00131 137 17 H 1S 0.11715 -0.00567 -0.04360 -0.04223 -0.08586 138 2S 0.11430 -0.00537 -0.04737 -0.04356 -0.10772 139 18 H 1S -0.01556 -0.12305 -0.05396 0.01780 0.06349 140 2S -0.00992 -0.12914 -0.06130 0.04646 0.10808 141 19 C 1S 0.00001 0.00001 0.00444 -0.00593 0.00005 142 2S -0.00003 -0.00002 -0.01311 0.01652 -0.00014 143 2PX 0.00007 0.00003 0.02838 -0.06389 -0.00044 144 2PY -0.04405 -0.03006 0.00005 0.00004 -0.00290 145 2PZ 0.00007 0.00005 0.07572 -0.07329 -0.00041 146 3S -0.00002 -0.00002 -0.00839 0.02356 -0.00028 147 3PX 0.00001 0.00000 0.00187 -0.01900 0.00010 148 3PY 0.01936 0.00908 -0.00003 -0.00001 -0.00957 149 3PZ 0.00003 0.00002 0.01616 0.03450 0.00012 150 4XX -0.00002 -0.00001 -0.00877 0.01600 0.00011 151 4YY 0.00000 0.00000 0.00047 0.00109 0.00001 152 4ZZ 0.00002 0.00002 0.00854 -0.01900 -0.00012 153 4XY 0.00145 0.00357 -0.00001 0.00001 0.00820 154 4XZ 0.00000 0.00000 -0.00092 0.00233 0.00003 155 4YZ 0.01814 0.01264 -0.00003 0.00002 0.00981 156 20 H 1S 0.00005 0.00004 0.05417 -0.09023 -0.00060 157 2S 0.00006 0.00005 0.06182 -0.16563 -0.00078 158 21 H 1S -0.00009 -0.00005 -0.04748 0.08732 0.00057 159 2S -0.00008 -0.00005 -0.05021 0.10110 0.00097 160 22 O 1S -0.00890 -0.00569 -0.00447 -0.00156 -0.00468 161 2S 0.01555 0.00895 0.00864 0.00130 0.01289 162 2PX 0.09111 0.09872 -0.06611 0.15500 0.13023 163 2PY 0.19975 0.09869 0.03109 -0.00110 0.00662 164 2PZ 0.24446 0.16775 -0.06322 0.20730 0.14356 165 3S 0.02653 0.03405 0.01691 0.02657 0.02451 166 3PX 0.06931 0.07666 -0.04587 0.11386 0.10540 167 3PY 0.13700 0.06454 0.02337 -0.01269 0.00482 168 3PZ 0.17030 0.11496 -0.04165 0.14570 0.11351 169 4XX 0.00449 0.00290 -0.00415 0.00530 -0.00149 170 4YY -0.01001 -0.00549 -0.00141 0.00042 0.00037 171 4ZZ -0.00129 -0.00161 0.00269 -0.00702 0.00223 172 4XY -0.00093 -0.00323 0.00143 -0.00507 -0.00430 173 4XZ 0.00293 0.00164 -0.00088 -0.00014 -0.00226 174 4YZ -0.01016 -0.00658 0.00333 -0.00748 -0.00553 175 23 O 1S 0.00888 0.00568 -0.00450 -0.00157 0.00466 176 2S -0.01551 -0.00893 0.00868 0.00132 -0.01292 177 2PX -0.09150 -0.09893 -0.06578 0.15493 -0.12838 178 2PY 0.19979 0.09873 -0.03162 0.00101 0.00636 179 2PZ -0.24437 -0.16778 -0.06253 0.20712 -0.14075 180 3S -0.02641 -0.03398 0.01702 0.02668 -0.02421 181 3PX -0.06957 -0.07681 -0.04561 0.11382 -0.10384 182 3PY 0.13702 0.06455 -0.02374 0.01265 0.00461 183 3PZ -0.17024 -0.11499 -0.04118 0.14556 -0.11119 184 4XX -0.00451 -0.00291 -0.00414 0.00529 0.00148 185 4YY 0.01001 0.00550 -0.00144 0.00041 -0.00041 186 4ZZ 0.00129 0.00161 0.00268 -0.00702 -0.00224 187 4XY -0.00094 -0.00324 -0.00142 0.00507 -0.00424 188 4XZ -0.00292 -0.00165 -0.00087 -0.00014 0.00227 189 4YZ -0.01015 -0.00659 -0.00331 0.00748 -0.00547 41 42 43 44 45 O V V V V Eigenvalues -- -0.18687 0.00593 0.01910 0.07806 0.10109 1 1 C 1S 0.01223 -0.01405 0.04017 0.03107 0.02118 2 2S -0.02007 0.03381 -0.08252 -0.05390 -0.06620 3 2PX -0.18807 0.16314 -0.21678 -0.05750 0.10934 4 2PY -0.06409 0.02642 -0.04952 -0.08741 0.01155 5 2PZ -0.20097 0.12991 -0.22273 0.06943 -0.13933 6 3S -0.08771 0.03953 -0.23695 -0.47669 -0.06814 7 3PX -0.13238 0.19545 -0.33514 -0.10207 0.33047 8 3PY -0.05793 0.01436 -0.16188 -0.22381 -0.04419 9 3PZ -0.14372 0.15989 -0.19413 0.13848 -0.28222 10 4XX -0.01171 -0.00663 -0.00016 0.00380 0.01406 11 4YY 0.00090 0.00159 0.00367 0.00044 -0.01370 12 4ZZ 0.01266 -0.00282 0.00832 0.00125 -0.00263 13 4XY 0.00943 -0.01387 -0.01052 0.00466 -0.01549 14 4XZ -0.00341 -0.01245 -0.00143 0.00043 -0.01175 15 4YZ 0.01079 -0.01622 -0.00968 -0.00223 0.01753 16 2 C 1S -0.00355 0.03165 -0.00853 0.02719 0.00344 17 2S 0.01755 -0.05137 0.03481 -0.04907 -0.00936 18 2PX 0.06498 0.26777 -0.01050 -0.03285 -0.01457 19 2PY 0.00983 0.10091 -0.01679 -0.09797 0.02438 20 2PZ 0.02720 0.20405 0.00601 -0.02054 0.02514 21 3S -0.04081 -0.26129 -0.04180 -0.34786 -0.01724 22 3PX 0.02401 0.36592 -0.06209 -0.03400 0.05804 23 3PY 0.03260 0.12817 -0.01387 -0.18344 0.12734 24 3PZ 0.04855 0.25666 0.03054 -0.05670 0.09933 25 4XX 0.00092 0.00903 0.00205 -0.00055 -0.00672 26 4YY 0.00181 0.00181 0.00282 0.01021 0.00341 27 4ZZ -0.00548 -0.00064 -0.00975 -0.00432 0.00330 28 4XY -0.00102 0.00656 -0.00032 -0.00489 0.00361 29 4XZ -0.01265 0.00159 -0.02338 0.00573 0.00030 30 4YZ -0.00232 0.00339 -0.00164 -0.00385 0.00824 31 3 C 1S -0.00340 0.03170 0.00812 0.02720 0.00341 32 2S 0.01728 -0.05178 -0.03418 -0.04911 -0.00934 33 2PX 0.06773 0.26821 0.00700 -0.03296 -0.01424 34 2PY -0.01077 -0.10120 -0.01544 0.09800 -0.02471 35 2PZ 0.02924 0.20408 -0.00865 -0.02046 0.02533 36 3S -0.04169 -0.26019 0.04537 -0.34776 -0.01666 37 3PX 0.02641 0.36689 0.05702 -0.03408 0.05839 38 3PY -0.03309 -0.12840 -0.01191 0.18378 -0.12814 39 3PZ 0.05019 0.25635 -0.03417 -0.05652 0.09975 40 4XX 0.00083 0.00903 -0.00219 -0.00056 -0.00668 41 4YY 0.00183 0.00177 -0.00282 0.01020 0.00340 42 4ZZ -0.00540 -0.00054 0.00974 -0.00432 0.00326 43 4XY 0.00105 -0.00656 -0.00025 0.00489 -0.00364 44 4XZ -0.01260 0.00188 0.02334 0.00573 0.00030 45 4YZ 0.00234 -0.00342 -0.00159 0.00387 -0.00826 46 4 C 1S 0.01223 -0.01457 -0.03992 0.03111 0.02094 47 2S -0.02001 0.03492 0.08197 -0.05405 -0.06568 48 2PX -0.18894 0.16617 0.21467 -0.05764 0.10903 49 2PY 0.06413 -0.02723 -0.04924 0.08741 -0.01185 50 2PZ -0.20220 0.13306 0.22116 0.06934 -0.13915 51 3S -0.08802 0.04226 0.23584 -0.47676 -0.06633 52 3PX -0.13293 0.19978 0.33250 -0.10258 0.33048 53 3PY 0.05834 -0.01662 -0.16167 0.22406 0.04311 54 3PZ -0.14455 0.16221 0.19209 0.13851 -0.28276 55 4XX -0.01182 -0.00663 0.00025 0.00381 0.01401 56 4YY 0.00095 0.00152 -0.00367 0.00042 -0.01367 57 4ZZ 0.01268 -0.00290 -0.00830 0.00126 -0.00268 58 4XY -0.00937 0.01373 -0.01069 -0.00465 0.01553 59 4XZ -0.00353 -0.01240 0.00158 0.00042 -0.01170 60 4YZ -0.01071 0.01608 -0.00987 0.00223 -0.01754 61 5 H 1S 0.01915 0.04393 0.05298 0.01141 -0.05480 62 2S 0.04681 0.11800 0.26447 0.58110 -0.36441 63 6 H 1S 0.01982 0.04318 -0.05341 0.01146 -0.05500 64 2S 0.04799 0.11423 -0.26564 0.58161 -0.36706 65 7 C 1S -0.00438 -0.00397 0.00293 0.02690 -0.00909 66 2S 0.00586 0.00445 -0.00418 -0.05885 0.01110 67 2PX -0.17843 -0.13793 -0.26875 0.03454 -0.04032 68 2PY -0.02517 -0.02823 0.00034 -0.02252 -0.00659 69 2PZ -0.09867 -0.05808 -0.14748 -0.05397 0.00364 70 3S 0.01089 0.05956 -0.01215 -0.26610 0.09320 71 3PX -0.15539 -0.19318 -0.36137 0.09820 -0.05684 72 3PY -0.02030 -0.01233 -0.05728 -0.06456 0.00575 73 3PZ -0.09146 -0.09144 -0.19610 -0.12544 -0.00079 74 4XX 0.00121 0.00928 0.00015 0.00466 -0.00370 75 4YY 0.00052 0.00413 0.00141 -0.00572 0.00207 76 4ZZ -0.00452 -0.01460 -0.00042 0.00459 -0.00360 77 4XY 0.00728 0.01629 -0.01485 -0.00571 0.00324 78 4XZ -0.00222 -0.00658 -0.00117 -0.00282 -0.00102 79 4YZ 0.00243 0.00145 -0.00738 0.00875 -0.00222 80 8 H 1S -0.00802 -0.02300 0.00754 0.03405 -0.01413 81 2S -0.00927 -0.07787 0.03802 0.43276 -0.12344 82 9 C 1S -0.00443 -0.00398 -0.00286 0.02689 -0.00902 83 2S 0.00597 0.00444 0.00410 -0.05882 0.01095 84 2PX -0.17626 -0.13483 0.27050 0.03457 -0.04057 85 2PY 0.02478 0.02813 0.00011 0.02259 0.00655 86 2PZ -0.09820 -0.05631 0.14824 -0.05396 0.00360 87 3S 0.01061 0.05947 0.01123 -0.26624 0.09282 88 3PX -0.15393 -0.18907 0.36399 0.09811 -0.05716 89 3PY 0.01956 0.01155 -0.05728 0.06464 -0.00538 90 3PZ -0.09086 -0.08921 0.19730 -0.12523 -0.00123 91 4XX 0.00126 0.00931 -0.00025 0.00465 -0.00369 92 4YY 0.00055 0.00410 -0.00148 -0.00571 0.00208 93 4ZZ -0.00463 -0.01461 0.00062 0.00458 -0.00362 94 4XY -0.00744 -0.01646 -0.01464 0.00572 -0.00324 95 4XZ -0.00228 -0.00659 0.00126 -0.00281 -0.00103 96 4YZ -0.00244 -0.00152 -0.00737 -0.00876 0.00223 97 10 H 1S -0.00841 -0.02309 -0.00724 0.03406 -0.01412 98 2S -0.00984 -0.07827 -0.03686 0.43269 -0.12294 99 11 H 1S 0.00898 0.00653 -0.01177 0.03539 0.01038 100 2S 0.01210 0.06014 -0.03649 0.48648 -0.06085 101 12 H 1S 0.00880 0.00674 0.01177 0.03538 0.01045 102 2S 0.01150 0.06080 0.03604 0.48623 -0.05974 103 13 C 1S -0.01518 -0.00532 0.01863 0.05072 0.04028 104 2S 0.03403 0.01300 -0.03532 -0.06972 -0.05989 105 2PX -0.05744 -0.00407 0.04604 -0.03314 -0.15241 106 2PY -0.00321 0.03303 0.03347 0.06021 0.03625 107 2PZ 0.02498 0.03847 -0.04732 0.11947 -0.04800 108 3S 0.10849 0.01975 -0.17749 -0.71600 -0.59280 109 3PX -0.02224 -0.02575 0.02199 -0.08719 -0.44666 110 3PY -0.02812 0.02402 0.08169 0.17693 0.19591 111 3PZ 0.02873 0.06310 -0.06303 0.30552 -0.14411 112 4XX -0.00564 -0.01795 0.00222 0.00478 0.01316 113 4YY 0.00343 0.00589 -0.00056 -0.00147 -0.00288 114 4ZZ 0.00210 0.01140 0.00169 0.00823 -0.00115 115 4XY 0.00052 0.00022 -0.00225 -0.00299 -0.00990 116 4XZ -0.00339 0.00074 0.00244 0.00173 0.00967 117 4YZ -0.00106 -0.00631 0.00218 0.01040 -0.00651 118 14 H 1S -0.02851 -0.05348 0.01341 0.01045 0.07419 119 2S -0.08249 -0.16247 0.11828 0.30534 0.93693 120 15 H 1S 0.00619 0.02358 0.00937 0.04241 -0.03094 121 2S -0.00095 0.14494 0.04567 0.76308 0.02074 122 16 C 1S -0.01529 -0.00555 -0.01856 0.05070 0.04038 123 2S 0.03419 0.01344 0.03515 -0.06973 -0.06000 124 2PX -0.05688 -0.00465 -0.04612 -0.03316 -0.15236 125 2PY 0.00302 -0.03269 0.03384 -0.06031 -0.03652 126 2PZ 0.02563 0.03904 0.04679 0.11935 -0.04794 127 3S 0.10956 0.02180 0.17719 -0.71553 -0.59466 128 3PX -0.02197 -0.02616 -0.02189 -0.08733 -0.44671 129 3PY 0.02780 -0.02315 0.08196 -0.17732 -0.19619 130 3PZ 0.02896 0.06379 0.06210 0.30528 -0.14428 131 4XX -0.00547 -0.01795 -0.00197 0.00477 0.01319 132 4YY 0.00338 0.00589 0.00048 -0.00145 -0.00288 133 4ZZ 0.00196 0.01137 -0.00185 0.00821 -0.00116 134 4XY -0.00048 -0.00028 -0.00224 0.00299 0.00991 135 4XZ -0.00336 0.00070 -0.00245 0.00174 0.00970 136 4YZ 0.00108 0.00633 0.00210 -0.01041 0.00650 137 17 H 1S -0.02757 -0.05356 -0.01265 0.01041 0.07437 138 2S -0.08130 -0.16358 -0.11577 0.30519 0.93803 139 18 H 1S 0.00543 0.02338 -0.00973 0.04243 -0.03103 140 2S -0.00228 0.14422 -0.04789 0.76297 0.02163 141 19 C 1S 0.01017 0.00523 -0.00003 0.02922 0.00268 142 2S -0.02662 -0.00926 0.00005 -0.05145 0.00156 143 2PX -0.06810 0.00755 -0.00004 0.00688 -0.00231 144 2PY 0.00004 -0.00016 -0.02403 0.00011 -0.00068 145 2PZ -0.06137 -0.03505 0.00021 -0.03679 0.01006 146 3S -0.05439 -0.06878 0.00046 -0.36675 -0.04083 147 3PX 0.02087 0.05499 -0.00038 0.01937 0.02559 148 3PY 0.00006 -0.00009 -0.00634 0.00028 -0.00160 149 3PZ 0.01881 -0.06208 0.00036 -0.12752 0.00926 150 4XX 0.01765 0.00236 -0.00002 0.00515 0.00548 151 4YY 0.00308 -0.00353 0.00002 0.00199 -0.01007 152 4ZZ -0.01925 0.00339 -0.00001 0.00305 0.00351 153 4XY -0.00004 0.00007 0.00928 -0.00001 0.00005 154 4XZ 0.00491 0.00246 -0.00001 -0.00123 -0.00208 155 4YZ -0.00004 0.00004 0.00601 0.00000 -0.00004 156 20 H 1S -0.09325 0.01462 -0.00008 0.01066 0.01911 157 2S -0.11516 0.11889 -0.00073 0.33508 0.02315 158 21 H 1S 0.08804 0.00329 -0.00003 0.01500 0.03175 159 2S 0.15901 0.04554 -0.00035 0.16785 0.08869 160 22 O 1S -0.00136 -0.00281 -0.00232 -0.00265 -0.03539 161 2S -0.00287 0.00543 0.00570 -0.01232 0.06070 162 2PX 0.14352 -0.02751 0.07259 -0.00320 0.14890 163 2PY 0.03012 -0.00373 -0.01214 0.00220 -0.05985 164 2PZ 0.22211 -0.09488 0.05710 0.00232 -0.07713 165 3S 0.02286 0.02558 -0.00086 0.06624 0.39752 166 3PX 0.12269 -0.02326 0.08245 0.01570 0.22188 167 3PY 0.02536 -0.00547 0.01122 0.03122 -0.11641 168 3PZ 0.18621 -0.10061 0.07966 0.00373 -0.12352 169 4XX -0.00183 0.00319 -0.01081 -0.00810 -0.01135 170 4YY -0.00393 -0.00054 -0.00070 -0.00584 -0.00624 171 4ZZ 0.00009 -0.00413 0.00842 -0.00723 -0.00877 172 4XY -0.00529 -0.00102 -0.00167 -0.00283 -0.00081 173 4XZ 0.00123 0.00173 0.00163 0.00302 -0.00096 174 4YZ -0.00382 -0.00191 -0.00108 0.00212 0.00161 175 23 O 1S -0.00142 -0.00276 0.00236 -0.00268 -0.03513 176 2S -0.00272 0.00530 -0.00579 -0.01223 0.06028 177 2PX 0.14497 -0.02866 -0.07233 -0.00315 0.14893 178 2PY -0.03033 0.00363 -0.01217 -0.00216 0.05947 179 2PZ 0.22365 -0.09582 -0.05601 0.00238 -0.07728 180 3S 0.02323 0.02554 0.00045 0.06651 0.39485 181 3PX 0.12390 -0.02445 -0.08227 0.01571 0.22206 182 3PY -0.02551 0.00568 0.01115 -0.03116 0.11580 183 3PZ 0.18744 -0.10182 -0.07845 0.00383 -0.12377 184 4XX -0.00186 0.00334 0.01077 -0.00812 -0.01123 185 4YY -0.00393 -0.00054 0.00071 -0.00583 -0.00621 186 4ZZ 0.00011 -0.00424 -0.00837 -0.00724 -0.00867 187 4XY 0.00534 0.00100 -0.00168 0.00283 0.00082 188 4XZ 0.00120 0.00171 -0.00165 0.00303 -0.00100 189 4YZ 0.00387 0.00189 -0.00110 -0.00211 -0.00161 46 47 48 49 50 V V V V V Eigenvalues -- 0.10697 0.11331 0.12969 0.13653 0.14143 1 1 C 1S -0.05961 -0.01146 0.04205 0.02101 -0.01265 2 2S 0.12827 0.00051 -0.05979 -0.05259 0.02400 3 2PX -0.05191 0.07392 -0.15030 -0.00284 0.18693 4 2PY 0.11646 0.05210 0.01522 -0.04357 0.02121 5 2PZ 0.03854 -0.07497 0.07347 0.03170 0.21276 6 3S 0.46398 0.32905 -0.66843 -0.28964 0.08051 7 3PX 0.02682 0.09401 -0.40816 -0.06378 0.25781 8 3PY 0.38558 0.17976 0.06693 -0.14810 -0.11421 9 3PZ -0.17036 -0.14862 0.35607 0.05843 0.41617 10 4XX -0.01062 0.00212 0.00751 0.00120 -0.00294 11 4YY 0.00106 -0.00314 0.01281 -0.00331 0.00095 12 4ZZ -0.00367 0.00079 -0.00283 0.00440 -0.00449 13 4XY -0.00511 -0.00655 -0.00793 0.00423 0.00661 14 4XZ 0.00747 -0.00231 0.00183 -0.00049 -0.00679 15 4YZ -0.00079 0.00420 0.00696 -0.00180 0.00659 16 2 C 1S -0.00147 -0.00361 0.01952 -0.03257 0.03068 17 2S -0.00525 0.00102 -0.02580 0.04528 -0.04965 18 2PX 0.08021 0.04444 -0.04843 -0.04415 0.18834 19 2PY 0.07249 -0.03196 -0.17746 0.08156 0.00078 20 2PZ 0.06648 0.00241 -0.05241 -0.02413 0.14935 21 3S 0.10507 0.08336 -0.39349 0.47313 -0.47185 22 3PX 0.04445 0.03023 -0.01478 -0.09474 0.33475 23 3PY 0.14987 -0.07654 -0.54822 0.28571 -0.04151 24 3PZ 0.19730 0.15079 -0.14209 -0.13633 0.15813 25 4XX 0.00648 -0.00455 -0.00044 -0.00016 0.01774 26 4YY -0.00222 0.00606 0.00276 -0.01081 -0.00430 27 4ZZ -0.00394 -0.00188 0.00125 0.00309 -0.00487 28 4XY 0.00283 0.00202 -0.00750 -0.00199 0.01154 29 4XZ -0.00318 0.00377 0.00419 -0.00012 0.00117 30 4YZ 0.00506 -0.00344 -0.00725 0.00068 0.00365 31 3 C 1S 0.00150 -0.00361 -0.01942 -0.03282 -0.03046 32 2S 0.00521 0.00106 0.02565 0.04565 0.04940 33 2PX -0.08023 0.04423 0.04858 -0.04521 -0.18796 34 2PY 0.07218 0.03211 -0.17718 -0.08206 0.00118 35 2PZ -0.06613 0.00226 0.05224 -0.02503 -0.14901 36 3S -0.10526 0.08333 0.39189 0.47731 0.46884 37 3PX -0.04409 0.03004 0.01547 -0.09661 -0.33402 38 3PY 0.14902 0.07657 -0.54726 -0.28731 -0.04025 39 3PZ -0.19672 0.15042 0.14170 -0.13728 -0.15703 40 4XX -0.00648 -0.00456 0.00044 -0.00028 -0.01773 41 4YY 0.00220 0.00606 -0.00272 -0.01079 0.00438 42 4ZZ 0.00397 -0.00187 -0.00127 0.00312 0.00485 43 4XY 0.00281 -0.00203 -0.00750 0.00206 0.01152 44 4XZ 0.00317 0.00377 -0.00420 -0.00014 -0.00114 45 4YZ 0.00502 0.00346 -0.00726 -0.00069 0.00366 46 4 C 1S 0.05968 -0.01134 -0.04211 0.02094 0.01250 47 2S -0.12843 0.00028 0.05991 -0.05255 -0.02362 48 2PX 0.05227 0.07405 0.14998 -0.00367 -0.18622 49 2PY 0.11652 -0.05175 0.01515 0.04366 0.02101 50 2PZ -0.03881 -0.07511 -0.07331 0.03016 -0.21314 51 3S -0.46471 0.32810 0.66937 -0.28793 -0.07862 52 3PX -0.02554 0.09413 0.40765 -0.06435 -0.25582 53 3PY 0.38594 -0.17887 0.06674 0.14721 -0.11470 54 3PZ 0.16988 -0.14835 -0.35559 0.05471 -0.41719 55 4XX 0.01066 0.00214 -0.00751 0.00120 0.00292 56 4YY -0.00111 -0.00313 -0.01281 -0.00336 -0.00096 57 4ZZ 0.00365 0.00080 0.00282 0.00443 0.00448 58 4XY -0.00504 0.00654 -0.00795 -0.00420 0.00669 59 4XZ -0.00754 -0.00232 -0.00181 -0.00045 0.00675 60 4YZ -0.00085 -0.00421 0.00697 0.00185 0.00655 61 5 H 1S -0.05139 -0.01498 -0.01757 0.01411 0.00548 62 2S -0.70620 -0.44616 0.60493 0.33831 0.28088 63 6 H 1S 0.05129 -0.01488 0.01760 0.01410 -0.00574 64 2S 0.70556 -0.44482 -0.60535 0.33436 -0.28383 65 7 C 1S 0.01610 0.03675 -0.00222 -0.01905 0.01383 66 2S -0.03339 -0.05962 0.02812 0.00432 -0.02947 67 2PX -0.06746 0.10173 0.10744 0.00442 -0.20187 68 2PY 0.00884 -0.07357 -0.05259 0.06470 -0.00867 69 2PZ -0.02424 -0.09861 -0.00807 0.09555 -0.10434 70 3S -0.17911 -0.69180 -0.22828 0.41423 -0.11595 71 3PX -0.11001 0.12233 0.19691 -0.04862 -0.29511 72 3PY -0.06978 -0.28246 0.08671 0.09595 0.05147 73 3PZ -0.08985 -0.20540 0.00600 0.18504 -0.27533 74 4XX 0.00256 0.00748 0.00315 0.00340 0.00695 75 4YY 0.00578 -0.00332 -0.01050 -0.00357 0.00219 76 4ZZ -0.00583 -0.00016 0.00777 -0.00592 -0.00591 77 4XY -0.00159 -0.00187 0.00205 0.00299 -0.00637 78 4XZ -0.00046 -0.00187 0.00051 0.00517 -0.00496 79 4YZ -0.00226 0.00461 0.00174 -0.01212 -0.00570 80 8 H 1S -0.00353 0.01064 0.00171 -0.05626 0.01040 81 2S 0.10862 0.78421 0.20122 -0.53832 0.12555 82 9 C 1S -0.01624 0.03670 0.00226 -0.01914 -0.01370 83 2S 0.03363 -0.05954 -0.02815 0.00443 0.02943 84 2PX 0.06698 0.10179 -0.10738 0.00543 0.20173 85 2PY 0.00875 0.07375 -0.05255 -0.06500 -0.00813 86 2PZ 0.02450 -0.09848 0.00779 0.09624 0.10384 87 3S 0.18108 -0.69109 0.22756 0.41570 0.11314 88 3PX 0.10934 0.12223 -0.19670 -0.04732 0.29511 89 3PY -0.07036 0.28269 0.08660 -0.09568 0.05234 90 3PZ 0.09033 -0.20486 -0.00645 0.18684 0.27435 91 4XX -0.00258 0.00747 -0.00317 0.00334 -0.00695 92 4YY -0.00576 -0.00332 0.01051 -0.00357 -0.00217 93 4ZZ 0.00580 -0.00015 -0.00774 -0.00589 0.00593 94 4XY -0.00162 0.00188 0.00204 -0.00302 -0.00637 95 4XZ 0.00045 -0.00186 -0.00051 0.00519 0.00490 96 4YZ -0.00223 -0.00462 0.00172 0.01209 -0.00576 97 10 H 1S 0.00340 0.01066 -0.00156 -0.05632 -0.01006 98 2S -0.11118 0.78382 -0.19992 -0.53989 -0.12232 99 11 H 1S 0.01112 0.01844 -0.02392 -0.03538 0.03717 100 2S 0.20906 0.13056 -0.80154 -0.62414 -0.25717 101 12 H 1S -0.01116 0.01842 0.02401 -0.03555 -0.03691 102 2S -0.21011 0.13034 0.80361 -0.62021 0.26057 103 13 C 1S 0.02928 -0.01229 -0.01927 0.00435 -0.04709 104 2S -0.02910 -0.00148 0.00082 0.00205 0.04157 105 2PX -0.00102 0.05181 0.01836 0.00734 0.01744 106 2PY 0.04798 -0.03248 -0.06459 0.01579 0.03760 107 2PZ 0.04360 -0.09429 -0.05365 0.03645 -0.10293 108 3S -0.51641 0.33779 0.53731 -0.15629 0.85761 109 3PX -0.06351 0.08183 0.01356 0.01715 0.07202 110 3PY 0.05719 -0.11541 0.00348 0.11472 0.26735 111 3PZ 0.11926 -0.24215 -0.10775 0.12866 -0.32963 112 4XX 0.01051 -0.00089 -0.00648 0.00239 0.00923 113 4YY -0.00013 -0.00333 0.00411 0.00024 -0.01044 114 4ZZ -0.00395 -0.00044 -0.00087 -0.00208 -0.00914 115 4XY -0.00026 -0.00034 0.00052 0.00614 0.00035 116 4XZ 0.00295 -0.00663 0.00062 0.00326 0.00021 117 4YZ 0.00074 -0.00270 -0.00179 -0.00230 0.00643 118 14 H 1S 0.04201 -0.00863 -0.01937 0.00242 0.03872 119 2S 0.28032 -0.13688 -0.20378 -0.00785 -0.03707 120 15 H 1S -0.01974 -0.01372 -0.00126 -0.00370 -0.02954 121 2S 0.28677 -0.42208 -0.32030 0.19626 -0.61011 122 16 C 1S -0.02914 -0.01234 0.01927 0.00470 0.04705 123 2S 0.02894 -0.00142 -0.00081 0.00177 -0.04159 124 2PX 0.00034 0.05184 -0.01866 0.00717 -0.01706 125 2PY 0.04783 0.03268 -0.06463 -0.01578 0.03762 126 2PZ -0.04352 -0.09429 0.05322 0.03722 0.10328 127 3S 0.51393 0.33867 -0.53721 -0.16298 -0.85628 128 3PX 0.06166 0.08209 -0.01429 0.01651 -0.07135 129 3PY 0.05643 0.11578 0.00365 -0.11318 0.26769 130 3PZ -0.11929 -0.24214 0.10676 0.13097 0.33034 131 4XX -0.01047 -0.00091 0.00648 0.00235 -0.00925 132 4YY 0.00013 -0.00333 -0.00410 0.00028 0.01042 133 4ZZ 0.00395 -0.00042 0.00086 -0.00201 0.00917 134 4XY -0.00023 0.00035 0.00056 -0.00614 0.00035 135 4XZ -0.00291 -0.00663 -0.00063 0.00325 -0.00025 136 4YZ 0.00077 0.00269 -0.00180 0.00234 0.00641 137 17 H 1S -0.04174 -0.00871 0.01945 0.00222 -0.03887 138 2S -0.27683 -0.13747 0.20519 -0.00698 0.03467 139 18 H 1S 0.01963 -0.01367 0.00121 -0.00351 0.02964 140 2S -0.28612 -0.42251 0.31891 0.20098 0.61080 141 19 C 1S -0.00002 0.06118 -0.00011 0.08781 -0.00032 142 2S 0.00003 -0.08465 0.00018 -0.15531 0.00057 143 2PX -0.00024 0.11779 -0.00035 0.24996 -0.00091 144 2PY 0.35019 0.00051 0.27912 0.00028 -0.02843 145 2PZ 0.00041 -0.20052 0.00022 -0.00563 -0.00009 146 3S 0.00061 -1.04929 0.00170 -1.29763 0.00471 147 3PX -0.00046 0.28582 -0.00090 0.64967 -0.00227 148 3PY 0.83188 0.00127 0.61852 0.00082 -0.00779 149 3PZ 0.00102 -0.52534 0.00048 -0.02527 -0.00016 150 4XX 0.00001 0.00595 -0.00001 0.00980 -0.00002 151 4YY -0.00004 -0.00074 0.00000 -0.00007 -0.00001 152 4ZZ 0.00001 0.00886 -0.00001 0.00869 -0.00003 153 4XY -0.02334 -0.00003 -0.01177 -0.00002 -0.00272 154 4XZ -0.00003 0.00706 -0.00002 0.00658 -0.00002 155 4YZ 0.01649 0.00001 0.01110 -0.00002 -0.00884 156 20 H 1S 0.00000 0.04787 -0.00010 0.05231 -0.00014 157 2S -0.00093 1.08717 -0.00090 0.50223 -0.00150 158 21 H 1S 0.00002 0.04424 -0.00011 0.06466 -0.00017 159 2S -0.00032 0.61516 -0.00175 1.44842 -0.00524 160 22 O 1S 0.06455 0.00065 0.04410 -0.00365 -0.00144 161 2S -0.10584 -0.00372 -0.05091 -0.01063 -0.00156 162 2PX 0.02706 0.03818 0.08525 -0.02047 -0.05905 163 2PY 0.11832 -0.00662 0.04332 0.00949 -0.01535 164 2PZ -0.06134 0.01062 -0.06011 -0.00714 -0.07935 165 3S -0.67775 -0.02070 -0.59395 0.06448 0.01910 166 3PX 0.08082 0.01261 0.08326 -0.06250 -0.06484 167 3PY 0.19552 0.00172 0.16047 0.02402 -0.00274 168 3PZ -0.09365 0.05944 -0.08913 -0.02086 -0.10305 169 4XX 0.03112 -0.00430 0.01706 -0.00912 0.00575 170 4YY 0.00536 -0.00136 0.01320 -0.00744 -0.00236 171 4ZZ 0.02316 -0.00056 0.02017 -0.00535 -0.00952 172 4XY -0.00152 0.00283 0.00350 -0.00568 0.00114 173 4XZ -0.01007 0.00780 -0.00480 0.01006 0.00477 174 4YZ 0.00259 0.00068 -0.00059 -0.00049 0.00113 175 23 O 1S -0.06473 0.00051 -0.04403 -0.00374 0.00137 176 2S 0.10615 -0.00350 0.05083 -0.01052 0.00178 177 2PX -0.02666 0.03807 -0.08549 -0.02031 0.05962 178 2PY 0.11860 0.00687 0.04324 -0.00949 -0.01526 179 2PZ 0.06106 0.01077 0.06033 -0.00651 0.07906 180 3S 0.67977 -0.01915 0.59305 0.06575 -0.01831 181 3PX -0.08010 0.01237 -0.08365 -0.06226 0.06609 182 3PY 0.19612 -0.00130 0.16030 -0.02366 -0.00240 183 3PZ 0.09312 0.05965 0.08952 -0.01999 0.10266 184 4XX -0.03116 -0.00437 -0.01702 -0.00920 -0.00571 185 4YY -0.00539 -0.00138 -0.01316 -0.00745 0.00238 186 4ZZ -0.02320 -0.00061 -0.02013 -0.00533 0.00952 187 4XY -0.00152 -0.00284 0.00348 0.00568 0.00110 188 4XZ 0.01004 0.00782 0.00478 0.01005 -0.00484 189 4YZ 0.00260 -0.00067 -0.00059 0.00050 0.00112 51 52 53 54 55 V V V V V Eigenvalues -- 0.14559 0.16578 0.17116 0.17747 0.18604 1 1 C 1S 0.01090 -0.01988 0.02834 -0.04001 0.02165 2 2S -0.00692 0.04548 -0.04857 0.05366 -0.04676 3 2PX 0.10237 -0.11929 -0.07351 -0.04099 0.02477 4 2PY 0.01141 0.04754 0.00582 0.08512 -0.07703 5 2PZ -0.11848 0.10423 0.05496 -0.02591 0.01239 6 3S -0.11420 0.11615 -0.30270 0.76949 -0.31523 7 3PX 0.28887 -0.22748 -0.24017 -0.10675 0.04027 8 3PY -0.07254 0.00797 -0.17623 0.40396 -0.13398 9 3PZ -0.30239 0.20498 0.23328 -0.09208 0.01475 10 4XX 0.00518 -0.00509 0.00198 -0.00810 0.00137 11 4YY -0.00738 0.00157 0.01032 0.00821 0.00171 12 4ZZ 0.00026 -0.00046 -0.00074 -0.00129 -0.00028 13 4XY -0.00586 0.01665 -0.00396 0.00030 -0.00090 14 4XZ -0.00598 0.00650 0.00023 0.01394 -0.00121 15 4YZ 0.01844 -0.01318 0.00495 0.00331 0.00892 16 2 C 1S -0.04521 -0.05849 -0.02850 -0.01727 0.03743 17 2S 0.06989 0.06896 0.02209 0.00507 -0.03973 18 2PX -0.03364 0.07520 -0.02991 0.03618 -0.09673 19 2PY 0.03732 0.07857 0.14592 0.00974 0.02418 20 2PZ -0.03501 -0.00046 -0.06726 -0.00607 0.03754 21 3S 0.65990 1.02708 0.65383 0.37421 -0.68144 22 3PX -0.13889 0.22419 0.02169 0.08356 -0.33969 23 3PY 0.22557 0.29966 0.38264 -0.04151 0.17186 24 3PZ -0.09672 -0.05403 -0.30895 0.04669 0.11898 25 4XX -0.00076 -0.00300 -0.00109 0.00553 0.00510 26 4YY 0.00119 -0.00443 -0.00832 -0.00336 -0.00751 27 4ZZ -0.00889 -0.00402 0.00299 -0.00636 0.00997 28 4XY -0.00619 0.00343 0.00653 -0.00456 -0.00419 29 4XZ 0.00174 0.00347 -0.00369 0.00432 -0.00187 30 4YZ -0.00435 0.00151 -0.00847 0.00226 0.00144 31 3 C 1S -0.04514 -0.05847 0.02854 -0.01727 0.03753 32 2S 0.06973 0.06896 -0.02215 0.00507 -0.03994 33 2PX -0.03307 0.07507 0.02973 0.03613 -0.09650 34 2PY -0.03761 -0.07823 0.14597 -0.00958 -0.02409 35 2PZ -0.03460 -0.00062 0.06733 -0.00614 0.03773 36 3S 0.65943 1.02664 -0.65474 0.37416 -0.68258 37 3PX -0.13767 0.22386 -0.02208 0.08375 -0.33911 38 3PY -0.22598 -0.29856 0.38255 0.04174 -0.17080 39 3PZ -0.09639 -0.05411 0.30924 0.04660 0.11943 40 4XX -0.00072 -0.00302 0.00108 0.00552 0.00511 41 4YY 0.00118 -0.00442 0.00836 -0.00334 -0.00750 42 4ZZ -0.00890 -0.00401 -0.00302 -0.00636 0.00997 43 4XY 0.00614 -0.00341 0.00653 0.00456 0.00421 44 4XZ 0.00173 0.00347 0.00369 0.00433 -0.00187 45 4YZ 0.00434 -0.00152 -0.00845 -0.00226 -0.00146 46 4 C 1S 0.01073 -0.01987 -0.02834 -0.04004 0.02160 47 2S -0.00661 0.04548 0.04856 0.05370 -0.04664 48 2PX 0.10319 -0.11937 0.07365 -0.04081 0.02498 49 2PY -0.01135 -0.04763 0.00580 -0.08496 0.07701 50 2PZ -0.11789 0.10395 -0.05512 -0.02602 0.01246 51 3S -0.11214 0.11574 0.30294 0.76983 -0.31489 52 3PX 0.29058 -0.22747 0.24055 -0.10599 0.04060 53 3PY 0.07320 -0.00893 -0.17611 -0.40398 0.13354 54 3PZ -0.30165 0.20421 -0.23377 -0.09233 0.01467 55 4XX 0.00515 -0.00508 -0.00197 -0.00809 0.00136 56 4YY -0.00737 0.00154 -0.01035 0.00820 0.00170 57 4ZZ 0.00021 -0.00044 0.00075 -0.00129 -0.00030 58 4XY 0.00583 -0.01665 -0.00395 -0.00033 0.00090 59 4XZ -0.00599 0.00649 -0.00025 0.01394 -0.00121 60 4YZ -0.01846 0.01319 0.00493 -0.00330 -0.00891 61 5 H 1S -0.04904 0.05133 0.00364 -0.05486 -0.01605 62 2S -0.37221 0.20937 0.47814 -0.74096 0.29729 63 6 H 1S -0.04902 0.05131 -0.00372 -0.05490 -0.01604 64 2S -0.37295 0.20857 -0.47902 -0.74140 0.29666 65 7 C 1S 0.01307 0.01664 -0.05172 0.00919 -0.02700 66 2S -0.01255 -0.02709 0.07404 -0.05185 0.02307 67 2PX -0.01391 -0.01540 -0.03877 -0.01965 0.03710 68 2PY -0.02644 -0.03864 0.06010 -0.00275 0.05871 69 2PZ 0.01405 -0.00085 0.09041 0.05614 0.04586 70 3S -0.23100 -0.28222 0.98570 -0.06020 0.43135 71 3PX 0.00347 -0.03111 -0.16749 -0.07069 0.01301 72 3PY -0.15328 -0.19003 0.02666 -0.02992 0.12382 73 3PZ 0.01341 -0.01097 0.38659 0.12339 0.06309 74 4XX -0.00026 0.00269 -0.00222 0.00545 0.00182 75 4YY -0.00131 -0.00179 -0.00012 -0.00690 0.00045 76 4ZZ 0.00416 -0.00061 -0.00303 -0.00485 -0.01049 77 4XY -0.00194 0.00874 -0.00117 0.00307 -0.00414 78 4XZ -0.00621 -0.00216 0.00125 0.00144 0.00566 79 4YZ -0.00479 -0.00658 0.00155 -0.00384 -0.01009 80 8 H 1S 0.01340 -0.01263 -0.02306 -0.01698 -0.06909 81 2S 0.14496 0.20792 -0.87422 -0.11517 -0.42966 82 9 C 1S 0.01309 0.01669 0.05173 0.00920 -0.02702 83 2S -0.01265 -0.02714 -0.07406 -0.05190 0.02315 84 2PX -0.01455 -0.01523 0.03873 -0.01963 0.03700 85 2PY 0.02637 0.03872 0.06022 0.00275 -0.05873 86 2PZ 0.01389 -0.00084 -0.09045 0.05609 0.04577 87 3S -0.23105 -0.28337 -0.98573 -0.06040 0.43056 88 3PX 0.00235 -0.03085 0.16761 -0.07060 0.01242 89 3PY 0.15299 0.19005 0.02705 0.02987 -0.12441 90 3PZ 0.01316 -0.01089 -0.38684 0.12305 0.06344 91 4XX -0.00025 0.00270 0.00222 0.00544 0.00181 92 4YY -0.00130 -0.00182 0.00012 -0.00692 0.00044 93 4ZZ 0.00413 -0.00059 0.00304 -0.00483 -0.01049 94 4XY 0.00196 -0.00874 -0.00115 -0.00306 0.00414 95 4XZ -0.00622 -0.00217 -0.00125 0.00144 0.00566 96 4YZ 0.00480 0.00657 0.00153 0.00384 0.01010 97 10 H 1S 0.01340 -0.01262 0.02315 -0.01696 -0.06909 98 2S 0.14463 0.20877 0.87459 -0.11461 -0.43018 99 11 H 1S 0.00248 -0.03411 0.05456 -0.01234 -0.01793 100 2S -0.53288 -0.75021 0.85865 -0.09823 0.03816 101 12 H 1S 0.00260 -0.03423 -0.05450 -0.01236 -0.01805 102 2S -0.53246 -0.75159 -0.85790 -0.09869 0.03599 103 13 C 1S 0.01714 0.03892 -0.06431 0.03501 -0.03907 104 2S -0.03014 -0.02777 0.07238 -0.03372 0.03704 105 2PX 0.15787 -0.05571 0.01612 -0.05508 -0.03721 106 2PY -0.00038 0.07104 0.09850 0.04460 -0.04712 107 2PZ 0.16163 -0.07815 -0.02036 0.05213 0.03204 108 3S -0.21355 -0.75320 1.06892 -0.65845 0.71011 109 3PX 0.37804 -0.04648 0.01430 -0.00075 -0.24657 110 3PY 0.13036 0.31226 0.25761 0.20845 -0.22688 111 3PZ 0.41254 -0.23351 -0.12247 0.12078 0.22611 112 4XX 0.00218 0.00161 0.00062 -0.00511 -0.00200 113 4YY -0.00556 0.00173 -0.01864 -0.00106 0.00097 114 4ZZ 0.00610 0.00608 0.00708 0.01327 -0.00684 115 4XY 0.00890 0.00608 -0.00269 0.00092 -0.00491 116 4XZ -0.00389 -0.00510 -0.00336 -0.00542 0.01150 117 4YZ 0.00479 -0.01145 0.00139 0.00219 0.00464 118 14 H 1S -0.03827 -0.00364 -0.00966 -0.02970 0.02808 119 2S -0.61816 0.52287 -0.28318 0.24457 -0.11957 120 15 H 1S 0.03956 -0.01062 0.01420 0.05410 -0.00012 121 2S 0.75727 0.04343 -0.34124 0.55015 -0.13840 122 16 C 1S 0.01703 0.03905 0.06429 0.03495 -0.03894 123 2S -0.03005 -0.02790 -0.07238 -0.03366 0.03683 124 2PX 0.15783 -0.05562 -0.01615 -0.05496 -0.03744 125 2PY 0.00011 -0.07076 0.09855 -0.04458 0.04706 126 2PZ 0.16154 -0.07806 0.02052 0.05221 0.03198 127 3S -0.21154 -0.75541 -1.06841 -0.65727 0.70842 128 3PX 0.37786 -0.04602 -0.01449 -0.00023 -0.24773 129 3PY -0.13137 -0.31133 0.25772 -0.20850 0.22622 130 3PZ 0.41220 -0.23322 0.12293 0.12122 0.22614 131 4XX 0.00223 0.00161 -0.00062 -0.00512 -0.00200 132 4YY -0.00560 0.00175 0.01862 -0.00105 0.00101 133 4ZZ 0.00606 0.00610 -0.00707 0.01325 -0.00685 134 4XY -0.00889 -0.00608 -0.00270 -0.00092 0.00489 135 4XZ -0.00390 -0.00512 0.00336 -0.00542 0.01151 136 4YZ -0.00482 0.01146 0.00140 -0.00220 -0.00463 137 17 H 1S -0.03812 -0.00367 0.00966 -0.02975 0.02814 138 2S -0.61800 0.52294 0.28278 0.24333 -0.11780 139 18 H 1S 0.03947 -0.01062 -0.01417 0.05411 -0.00011 140 2S 0.75623 0.04457 0.34137 0.55032 -0.13782 141 19 C 1S 0.00332 0.04575 0.00002 -0.09950 -0.01798 142 2S 0.00354 -0.08263 -0.00004 0.16283 0.02227 143 2PX -0.12739 -0.25898 0.00019 0.20269 -0.14237 144 2PY 0.00020 -0.00002 0.14254 0.00016 0.00027 145 2PZ -0.01900 -0.09248 0.00043 -0.17907 -0.37200 146 3S -0.00224 -0.50682 -0.00030 1.09609 0.18531 147 3PX -0.33526 -0.73030 0.00056 0.62695 -0.39862 148 3PY 0.00036 -0.00010 0.31293 0.00055 0.00082 149 3PZ -0.07139 -0.21005 0.00102 -0.55706 -1.04626 150 4XX -0.00234 -0.00812 0.00001 -0.00409 -0.00232 151 4YY -0.00325 0.01760 -0.00001 -0.01307 -0.01217 152 4ZZ 0.00158 -0.00658 0.00000 0.00482 0.01538 153 4XY 0.00000 0.00000 -0.00825 -0.00001 -0.00001 154 4XZ -0.00581 -0.00770 -0.00001 0.02567 0.00741 155 4YZ 0.00002 0.00001 0.00885 0.00000 0.00000 156 20 H 1S 0.01301 -0.01573 -0.00004 0.01772 0.08547 157 2S 0.20427 0.72201 -0.00115 -0.08713 1.35019 158 21 H 1S -0.00337 -0.05623 0.00004 0.01121 -0.01468 159 2S -0.41050 -0.74447 0.00134 -0.11577 -1.05470 160 22 O 1S -0.03810 0.00157 0.01857 0.06949 0.00896 161 2S 0.05732 -0.01157 -0.01207 -0.09101 -0.02121 162 2PX 0.10435 -0.10893 0.05684 0.00147 0.09367 163 2PY -0.07609 -0.04651 0.04474 0.22153 0.06597 164 2PZ -0.03869 0.13125 -0.02916 0.00781 0.00006 165 3S 0.48306 0.02106 -0.28660 -0.92463 -0.10000 166 3PX 0.21325 -0.16693 0.05281 -0.02631 0.20387 167 3PY -0.17364 -0.11654 0.09519 0.42284 0.14247 168 3PZ -0.06328 0.22470 -0.06197 0.02196 0.02655 169 4XX -0.00815 0.00388 0.01302 0.02585 0.00140 170 4YY -0.00988 -0.00426 0.00654 0.01813 0.00157 171 4ZZ -0.01320 -0.00247 0.01266 0.03067 -0.00312 172 4XY 0.00025 -0.00278 0.00088 0.01121 0.00681 173 4XZ -0.00501 -0.00641 -0.00319 0.00716 0.00852 174 4YZ 0.00383 0.00462 -0.00294 -0.00497 0.00581 175 23 O 1S -0.03815 0.00158 -0.01862 0.06946 0.00892 176 2S 0.05734 -0.01161 0.01217 -0.09099 -0.02118 177 2PX 0.10396 -0.10888 -0.05689 0.00155 0.09354 178 2PY 0.07620 0.04641 0.04485 -0.22150 -0.06585 179 2PZ -0.03876 0.13130 0.02905 0.00761 0.00002 180 3S 0.48392 0.02105 0.28716 -0.92416 -0.09935 181 3PX 0.21282 -0.16684 -0.05296 -0.02617 0.20372 182 3PY 0.17395 0.11633 0.09542 -0.42271 -0.14219 183 3PZ -0.06336 0.22486 0.06177 0.02160 0.02652 184 4XX -0.00814 0.00386 -0.01304 0.02583 0.00138 185 4YY -0.00991 -0.00425 -0.00655 0.01810 0.00156 186 4ZZ -0.01326 -0.00248 -0.01267 0.03066 -0.00317 187 4XY -0.00024 0.00279 0.00089 -0.01121 -0.00682 188 4XZ -0.00500 -0.00641 0.00319 0.00716 0.00852 189 4YZ -0.00384 -0.00463 -0.00292 0.00496 -0.00580 56 57 58 59 60 V V V V V Eigenvalues -- 0.19400 0.20106 0.20492 0.24264 0.24355 1 1 C 1S 0.03666 -0.03628 0.05726 0.04396 0.01027 2 2S -0.03313 0.06959 -0.09197 -0.09102 -0.02069 3 2PX 0.05400 0.01203 0.04313 0.04966 0.03662 4 2PY 0.02937 0.01714 -0.16559 0.01012 -0.02352 5 2PZ 0.14412 -0.08257 0.03809 0.12906 -0.03941 6 3S -0.78259 0.34073 -0.92196 -0.67464 -0.09933 7 3PX -0.08189 0.12445 0.05246 -0.08694 -0.02645 8 3PY 0.18700 0.34366 -0.40977 0.09226 -0.01409 9 3PZ 0.34461 -0.24184 0.06080 0.45908 -0.03310 10 4XX -0.00082 -0.00413 0.00228 0.00538 0.00336 11 4YY 0.01156 -0.01005 0.00201 0.00864 -0.00152 12 4ZZ 0.00062 0.00138 0.00317 -0.00406 -0.00011 13 4XY 0.00146 0.00023 -0.01145 0.00015 -0.00580 14 4XZ -0.00301 0.00036 -0.00398 -0.00710 -0.00060 15 4YZ 0.00509 -0.00544 0.00233 0.00458 0.00358 16 2 C 1S 0.03149 0.05057 -0.05014 0.02343 -0.03323 17 2S -0.05352 -0.10481 0.06716 -0.02934 0.03702 18 2PX 0.02318 0.02611 0.06344 -0.00923 0.16161 19 2PY 0.02496 -0.10971 0.03956 0.04486 -0.20678 20 2PZ 0.04462 -0.02325 -0.03728 0.06002 -0.09854 21 3S -0.26475 -0.43320 0.83594 -0.55666 0.61341 22 3PX -0.09858 0.32164 0.06186 0.02056 0.70614 23 3PY -0.14341 -0.81551 0.15396 0.18230 -1.01502 24 3PZ -0.01843 0.05955 -0.08958 0.23886 -0.48411 25 4XX 0.00813 0.00179 -0.00990 0.00010 -0.00496 26 4YY -0.00370 -0.00089 0.00074 -0.01206 -0.00170 27 4ZZ 0.00300 0.00889 -0.00056 0.01493 0.00230 28 4XY -0.00485 0.00630 0.00611 0.00757 0.00513 29 4XZ -0.00290 -0.00991 -0.00110 -0.00509 -0.00094 30 4YZ -0.00387 -0.00695 -0.00605 0.00648 -0.00238 31 3 C 1S -0.03147 -0.05086 -0.04980 -0.02326 -0.03328 32 2S 0.05349 0.10525 0.06655 0.02917 0.03707 33 2PX -0.02326 -0.02578 0.06364 0.00857 0.16154 34 2PY 0.02488 -0.10997 -0.03879 0.04407 0.20705 35 2PZ -0.04452 0.02290 -0.03736 -0.05962 -0.09848 36 3S 0.26458 0.43763 0.83232 0.55361 0.61525 37 3PX 0.09841 -0.32102 0.06367 -0.02347 0.70495 38 3PY -0.14384 -0.81691 -0.14892 0.17826 1.01629 39 3PZ 0.01837 -0.06069 -0.08954 -0.23677 -0.48327 40 4XX -0.00813 -0.00184 -0.00986 -0.00007 -0.00494 41 4YY 0.00370 0.00090 0.00071 0.01207 -0.00165 42 4ZZ -0.00299 -0.00890 -0.00050 -0.01493 0.00224 43 4XY -0.00488 0.00627 -0.00615 0.00757 -0.00507 44 4XZ 0.00291 0.00991 -0.00117 0.00510 -0.00092 45 4YZ -0.00386 -0.00690 0.00610 0.00650 0.00236 46 4 C 1S -0.03657 0.03661 0.05709 -0.04408 0.01006 47 2S 0.03297 -0.07014 -0.09164 0.09116 -0.02030 48 2PX -0.05379 -0.01189 0.04317 -0.04979 0.03646 49 2PY 0.02974 0.01810 0.16535 0.00983 0.02364 50 2PZ -0.14387 0.08272 0.03777 -0.12872 -0.03988 51 3S 0.78081 -0.34580 -0.92084 0.67636 -0.09578 52 3PX 0.08228 -0.12434 0.05295 0.08717 -0.02565 53 3PY 0.18816 0.34557 0.40704 0.09220 0.01504 54 3PZ -0.34408 0.24246 0.05942 -0.45856 -0.03502 55 4XX 0.00082 0.00414 0.00224 -0.00539 0.00333 56 4YY -0.01158 0.01008 0.00197 -0.00866 -0.00156 57 4ZZ -0.00060 -0.00138 0.00318 0.00408 -0.00010 58 4XY 0.00149 0.00028 0.01146 0.00011 0.00580 59 4XZ 0.00299 -0.00038 -0.00396 0.00712 -0.00057 60 4YZ 0.00508 -0.00545 -0.00230 0.00460 -0.00357 61 5 H 1S 0.02483 -0.02100 0.00540 0.03980 -0.00280 62 2S 0.57274 -0.65824 0.85558 0.70655 0.02638 63 6 H 1S -0.02485 0.02104 0.00532 -0.03987 -0.00298 64 2S -0.57087 0.66302 0.85173 -0.70738 0.02346 65 7 C 1S -0.03364 -0.07086 0.01952 0.02447 -0.01704 66 2S 0.07495 0.13377 -0.00803 -0.02817 0.03083 67 2PX -0.01849 -0.06351 0.03732 0.00554 -0.03408 68 2PY 0.04171 0.02056 -0.04214 0.07416 0.11604 69 2PZ 0.06604 0.04113 -0.05691 -0.07783 0.10049 70 3S 0.35187 0.57273 -0.43475 -0.54623 0.52909 71 3PX -0.18189 -0.46526 0.05247 0.14702 -0.31925 72 3PY 0.24631 0.34498 -0.20326 0.30214 0.40876 73 3PZ 0.38942 0.56884 -0.08080 -0.33167 0.42301 74 4XX 0.00324 -0.00007 0.00029 -0.00183 0.00026 75 4YY -0.00176 -0.01707 0.00036 0.01373 -0.00985 76 4ZZ -0.00321 -0.00277 0.00445 -0.00734 0.01124 77 4XY -0.00130 -0.00464 0.00363 0.00077 0.00445 78 4XZ -0.00114 0.00200 -0.00175 0.00598 -0.01034 79 4YZ 0.00245 0.00578 0.00416 -0.00516 0.00696 80 8 H 1S -0.02120 -0.03309 0.02726 -0.02513 0.02399 81 2S -0.72901 -1.09943 0.45039 0.31598 -0.86038 82 9 C 1S 0.03363 0.07095 0.01908 -0.02440 -0.01710 83 2S -0.07490 -0.13384 -0.00723 0.02796 0.03087 84 2PX 0.01860 0.06374 0.03684 -0.00548 -0.03426 85 2PY 0.04176 0.02087 0.04208 0.07457 -0.11591 86 2PZ -0.06602 -0.04140 -0.05663 0.07746 0.10094 87 3S -0.35185 -0.57489 -0.43087 0.54420 0.53055 88 3PX 0.18180 0.46544 0.04946 -0.14589 -0.32027 89 3PY 0.24685 0.34694 0.20113 0.30344 -0.40873 90 3PZ -0.38935 -0.56900 -0.07745 0.33000 0.42493 91 4XX -0.00324 0.00008 0.00029 0.00183 0.00029 92 4YY 0.00176 0.01705 0.00025 -0.01369 -0.00989 93 4ZZ 0.00322 0.00280 0.00443 0.00728 0.01124 94 4XY -0.00130 -0.00468 -0.00360 0.00081 -0.00442 95 4XZ 0.00114 -0.00201 -0.00175 -0.00593 -0.01036 96 4YZ 0.00246 0.00578 -0.00420 -0.00516 -0.00701 97 10 H 1S 0.02117 0.03317 0.02708 0.02505 0.02407 98 2S 0.72913 1.10179 0.44359 -0.31229 -0.86285 99 11 H 1S -0.01768 -0.02938 -0.01678 0.06532 0.00997 100 2S -0.23932 -1.09345 -0.51187 0.08458 0.92579 101 12 H 1S 0.01765 0.02925 -0.01697 -0.06535 0.00964 102 2S 0.23876 1.09005 -0.51869 -0.08835 0.92530 103 13 C 1S 0.08774 -0.01909 0.00821 0.02420 0.04397 104 2S -0.08619 -0.03223 -0.01096 -0.01279 -0.02660 105 2PX -0.14720 0.10586 0.07204 0.15352 0.09267 106 2PY 0.04491 0.05453 0.00289 0.10717 0.03980 107 2PZ -0.04641 0.06554 -0.08694 0.20681 -0.05279 108 3S -1.47097 0.84522 -0.08806 -0.49018 -1.00132 109 3PX -0.50009 0.16013 0.16574 0.76663 0.68222 110 3PY -0.03263 0.55668 0.09177 0.31424 0.23888 111 3PZ -0.21328 0.44607 -0.29691 0.72371 -0.53680 112 4XX 0.00864 0.00156 0.00970 0.00641 0.01386 113 4YY 0.00892 -0.00364 -0.00162 -0.00527 -0.00179 114 4ZZ 0.00588 0.00080 -0.00678 0.00586 -0.00489 115 4XY 0.00328 -0.00138 0.01024 -0.00504 0.00906 116 4XZ -0.00409 -0.00332 -0.00428 -0.00496 -0.02196 117 4YZ 0.00132 -0.00436 -0.01343 -0.00428 -0.00908 118 14 H 1S 0.02806 0.00752 0.01018 -0.01891 -0.04078 119 2S 1.18336 -0.40917 -0.00524 -0.73596 -0.09147 120 15 H 1S 0.01612 0.02357 -0.06131 0.05154 -0.06254 121 2S 0.34031 0.39659 -0.36522 1.25839 -0.09368 122 16 C 1S -0.08782 0.01913 0.00819 -0.02437 0.04402 123 2S 0.08626 0.03215 -0.01125 0.01288 -0.02672 124 2PX 0.14722 -0.10540 0.07248 -0.15388 0.09249 125 2PY 0.04506 0.05451 -0.00310 0.10742 -0.03860 126 2PZ 0.04642 -0.06597 -0.08673 -0.20657 -0.05383 127 3S 1.47231 -0.84532 -0.08482 0.49401 -1.00178 128 3PX 0.49989 -0.15944 0.16607 -0.76952 0.68115 129 3PY -0.03213 0.55651 -0.09452 0.31523 -0.23371 130 3PZ 0.21329 -0.44687 -0.29520 -0.72138 -0.54018 131 4XX -0.00864 -0.00150 0.00974 -0.00648 0.01385 132 4YY -0.00892 0.00363 -0.00167 0.00527 -0.00173 133 4ZZ -0.00590 -0.00085 -0.00676 -0.00583 -0.00495 134 4XY 0.00328 -0.00145 -0.01022 -0.00503 -0.00903 135 4XZ 0.00411 0.00331 -0.00431 0.00505 -0.02196 136 4YZ 0.00133 -0.00428 0.01345 -0.00430 0.00904 137 17 H 1S -0.02800 -0.00745 0.01030 0.01904 -0.04077 138 2S -1.18375 0.40883 -0.00570 0.73649 -0.08982 139 18 H 1S -0.01623 -0.02391 -0.06122 -0.05124 -0.06290 140 2S -0.34131 -0.39837 -0.36325 -1.25772 -0.09977 141 19 C 1S -0.00003 -0.00027 -0.09247 -0.00002 0.01458 142 2S 0.00004 0.00049 0.16663 0.00001 -0.02135 143 2PX -0.00011 0.00023 0.09380 0.00004 -0.03318 144 2PY 0.01929 -0.01880 0.00015 0.03376 0.00014 145 2PZ -0.00015 -0.00033 -0.04567 0.00028 -0.10010 146 3S 0.00041 0.00353 1.24120 0.00036 -0.19836 147 3PX -0.00023 0.00095 0.37448 0.00033 -0.16013 148 3PY -0.10662 -0.14107 0.00100 0.01101 0.00004 149 3PZ -0.00053 -0.00109 -0.19032 0.00061 -0.23573 150 4XX 0.00001 0.00004 0.01384 -0.00001 0.00173 151 4YY -0.00001 -0.00007 -0.02296 0.00002 -0.00291 152 4ZZ 0.00000 0.00003 0.00631 -0.00002 0.00559 153 4XY -0.00137 -0.00060 0.00000 0.00013 0.00000 154 4XZ 0.00000 0.00004 0.01223 0.00000 0.00113 155 4YZ -0.00517 0.00182 -0.00001 -0.00365 -0.00001 156 20 H 1S 0.00005 0.00006 0.00790 -0.00012 0.04050 157 2S 0.00051 -0.00075 -0.49358 -0.00104 0.44002 158 21 H 1S 0.00001 0.00014 0.04982 -0.00003 0.00446 159 2S -0.00071 -0.00116 -0.26550 0.00043 -0.17485 160 22 O 1S 0.00016 -0.00064 0.00821 0.00087 -0.00927 161 2S -0.00338 -0.00884 -0.00034 0.01618 0.02807 162 2PX -0.02396 -0.02768 0.15037 0.02047 0.05778 163 2PY -0.03248 0.00622 0.14794 -0.03148 -0.00750 164 2PZ -0.02520 0.03200 -0.11257 -0.04666 0.01718 165 3S 0.00662 0.05754 -0.14970 -0.09385 0.06000 166 3PX -0.05544 -0.04996 0.28488 -0.02996 0.07330 167 3PY -0.04019 -0.04188 0.29016 -0.00692 -0.01675 168 3PZ -0.02823 0.06464 -0.22978 -0.05045 0.02649 169 4XX 0.00246 -0.00367 0.00275 0.00230 -0.00255 170 4YY 0.00298 -0.00132 0.00828 0.00876 0.00357 171 4ZZ -0.00798 -0.00101 0.00480 -0.00039 0.00020 172 4XY 0.00519 -0.00067 -0.00007 0.00496 0.00117 173 4XZ 0.00316 -0.00125 0.00604 0.00465 0.00210 174 4YZ -0.00419 0.00001 -0.00567 -0.00376 0.00024 175 23 O 1S -0.00019 0.00070 0.00817 -0.00080 -0.00927 176 2S 0.00341 0.00879 -0.00037 -0.01635 0.02797 177 2PX 0.02421 0.02860 0.15013 -0.02088 0.05763 178 2PY -0.03256 0.00532 -0.14771 -0.03151 0.00738 179 2PZ 0.02503 -0.03260 -0.11249 0.04664 0.01729 180 3S -0.00620 -0.05865 -0.14872 0.09330 0.06053 181 3PX 0.05597 0.05170 0.28451 0.02933 0.07342 182 3PY -0.04035 -0.04362 -0.28935 -0.00699 0.01671 183 3PZ 0.02791 -0.06587 -0.22954 0.05045 0.02658 184 4XX -0.00247 0.00368 0.00271 -0.00228 -0.00256 185 4YY -0.00298 0.00138 0.00826 -0.00878 0.00352 186 4ZZ 0.00796 0.00103 0.00477 0.00040 0.00020 187 4XY 0.00519 -0.00068 0.00005 0.00497 -0.00116 188 4XZ -0.00314 0.00129 0.00604 -0.00465 0.00209 189 4YZ -0.00421 0.00004 0.00569 -0.00377 -0.00027 61 62 63 64 65 V V V V V Eigenvalues -- 0.24620 0.30903 0.31326 0.32775 0.36082 1 1 C 1S -0.00422 -0.01450 -0.00816 0.00866 -0.11226 2 2S 0.01687 0.01394 0.02859 0.03137 0.11063 3 2PX -0.03043 -0.02569 -0.00695 -0.18364 -0.15323 4 2PY 0.02940 -0.02689 -0.00342 0.24381 -0.19586 5 2PZ -0.02073 -0.08430 -0.04216 0.09698 0.21323 6 3S -0.04258 0.32833 0.18994 -0.97609 2.60209 7 3PX -0.13817 0.15954 0.05314 -0.73817 -1.05177 8 3PY 0.18351 -0.14218 0.10046 1.66660 -2.06292 9 3PZ -0.02654 -0.20684 0.00820 0.27094 0.88612 10 4XX -0.00315 0.00035 0.00190 -0.01003 0.00555 11 4YY 0.00321 -0.00570 0.00561 0.02376 -0.02723 12 4ZZ 0.00163 -0.00129 -0.00294 -0.00219 0.01327 13 4XY 0.00076 0.00144 0.00811 -0.00445 0.00112 14 4XZ 0.00401 0.00168 -0.00489 0.01470 0.00925 15 4YZ -0.00216 0.00021 0.00149 -0.00156 0.00571 16 2 C 1S -0.00740 0.05369 0.05336 -0.01465 -0.00332 17 2S 0.02680 -0.05834 -0.04677 -0.00761 -0.05234 18 2PX -0.03242 -0.17884 0.08191 0.03437 -0.01081 19 2PY -0.05431 0.02927 0.11857 0.01628 0.00557 20 2PZ -0.03073 -0.00820 -0.23081 0.00431 -0.01733 21 3S -0.14807 -1.37062 -1.51260 0.48629 0.40393 22 3PX 0.07715 -0.68557 0.54706 -0.03352 -0.04486 23 3PY -0.16469 0.08395 0.85622 -0.25481 -0.19819 24 3PZ -0.40679 0.17724 -1.39362 0.19632 0.21275 25 4XX 0.00227 0.00920 -0.00148 0.01278 0.00582 26 4YY -0.00493 -0.01938 -0.00164 -0.00766 -0.00220 27 4ZZ 0.00118 0.01631 0.01054 -0.00637 -0.00628 28 4XY 0.01347 -0.00902 0.00606 -0.01142 0.01239 29 4XZ -0.00316 -0.01236 0.00190 -0.00072 0.00372 30 4YZ -0.01958 0.01493 -0.01652 0.00289 0.00762 31 3 C 1S 0.00746 -0.05373 0.05330 0.01465 0.00341 32 2S -0.02687 0.05839 -0.04687 0.00767 0.05223 33 2PX 0.03203 0.17871 0.08190 -0.03434 0.01084 34 2PY -0.05472 0.02948 -0.11831 0.01629 0.00544 35 2PZ 0.03095 0.00812 -0.23085 -0.00425 0.01675 36 3S 0.14713 1.37118 -1.51052 -0.48625 -0.40675 37 3PX -0.07892 0.68522 0.54765 0.03437 0.04613 38 3PY -0.16696 0.08507 -0.85389 -0.25434 -0.19951 39 3PZ 0.40797 -0.17743 -1.39314 -0.19690 -0.21538 40 4XX -0.00228 -0.00919 -0.00147 -0.01276 -0.00581 41 4YY 0.00498 0.01935 -0.00167 0.00765 0.00221 42 4ZZ -0.00122 -0.01630 0.01054 0.00638 0.00628 43 4XY 0.01347 -0.00905 -0.00607 -0.01142 0.01236 44 4XZ 0.00319 0.01234 0.00190 0.00071 -0.00370 45 4YZ -0.01958 0.01498 0.01649 0.00291 0.00761 46 4 C 1S 0.00423 0.01454 -0.00832 -0.00864 0.11224 47 2S -0.01687 -0.01403 0.02875 -0.03126 -0.11060 48 2PX 0.03033 0.02568 -0.00709 0.18354 0.15328 49 2PY 0.02940 -0.02684 0.00373 0.24399 -0.19585 50 2PZ 0.02077 0.08423 -0.04188 -0.09672 -0.21354 51 3S 0.04221 -0.32898 0.19342 0.97521 -2.60148 52 3PX 0.13816 -0.15962 0.05180 0.73818 1.05231 53 3PY 0.18371 -0.14213 -0.09776 1.66728 -2.06197 54 3PZ 0.02661 0.20655 0.00933 -0.26931 -0.88873 55 4XX 0.00315 -0.00035 0.00190 0.01002 -0.00557 56 4YY -0.00321 0.00570 0.00557 -0.02374 0.02720 57 4ZZ -0.00164 0.00129 -0.00292 0.00219 -0.01323 58 4XY 0.00075 0.00143 -0.00810 -0.00443 0.00112 59 4XZ -0.00400 -0.00168 -0.00488 -0.01472 -0.00925 60 4YZ -0.00216 0.00019 -0.00149 -0.00159 0.00574 61 5 H 1S 0.00362 -0.02759 0.00643 -0.01369 -0.07837 62 2S -0.12552 -0.28538 -0.27904 -0.40236 1.20026 63 6 H 1S -0.00363 0.02760 0.00641 0.01372 0.07851 64 2S 0.12564 0.28585 -0.27734 0.40286 -1.20188 65 7 C 1S -0.00943 0.04301 -0.06228 0.02364 0.01303 66 2S 0.01333 -0.04279 0.03056 -0.03280 -0.00374 67 2PX 0.11969 0.07710 0.04850 -0.03549 0.01069 68 2PY -0.04896 0.18664 0.05108 0.01194 -0.02894 69 2PZ -0.10859 0.02106 -0.14272 0.04258 0.04881 70 3S 0.26320 -1.30840 2.01896 -0.68397 -0.54210 71 3PX 0.36854 0.28503 0.37816 -0.12954 -0.05778 72 3PY -0.30058 1.33870 0.73565 0.23270 0.15301 73 3PZ -0.54024 -0.07465 -1.14849 0.32784 0.41306 74 4XX -0.00399 -0.00612 0.00312 0.00156 0.00583 75 4YY -0.00512 0.02131 0.00645 0.00184 -0.00662 76 4ZZ 0.00857 -0.01228 -0.02160 -0.00583 0.00078 77 4XY 0.00521 -0.00132 -0.01274 -0.00258 0.00098 78 4XZ 0.00145 0.01741 0.00248 0.00156 0.01060 79 4YZ -0.00431 -0.00189 0.03034 0.00043 0.00278 80 8 H 1S 0.01217 -0.06675 0.07520 0.00958 -0.02503 81 2S 0.72968 -0.16898 0.17919 -0.14621 -0.17449 82 9 C 1S 0.00948 -0.04301 -0.06223 -0.02365 -0.01314 83 2S -0.01337 0.04278 0.03055 0.03288 0.00373 84 2PX -0.11957 -0.07729 0.04855 0.03548 -0.01060 85 2PY -0.04884 0.18656 -0.05081 0.01193 -0.02889 86 2PZ 0.10837 -0.02088 -0.14247 -0.04266 -0.04890 87 3S -0.26494 1.30843 2.01716 0.68427 0.54597 88 3PX -0.36767 -0.28630 0.37882 0.12929 0.05842 89 3PY -0.30025 1.33829 -0.73462 0.23293 0.15186 90 3PZ 0.53931 0.07594 -1.14698 -0.32770 -0.41502 91 4XX 0.00397 0.00613 0.00311 -0.00155 -0.00583 92 4YY 0.00517 -0.02132 0.00649 -0.00184 0.00663 93 4ZZ -0.00859 0.01228 -0.02163 0.00584 -0.00082 94 4XY 0.00522 -0.00127 0.01273 -0.00258 0.00102 95 4XZ -0.00141 -0.01741 0.00254 -0.00159 -0.01058 96 4YZ -0.00428 -0.00194 -0.03032 0.00041 0.00272 97 10 H 1S -0.01223 0.06679 0.07521 -0.00950 0.02516 98 2S -0.72778 0.16861 0.17842 0.14615 0.17460 99 11 H 1S 0.03885 0.08093 -0.02051 0.03614 0.00346 100 2S -0.08274 -0.13489 -0.41148 0.05225 -0.10842 101 12 H 1S -0.03887 -0.08095 -0.02057 -0.03612 -0.00344 102 2S 0.08092 0.13518 -0.41162 -0.05228 0.10816 103 13 C 1S -0.05943 0.01670 0.01247 -0.00698 0.00838 104 2S 0.05775 -0.02191 -0.00996 -0.01210 -0.01309 105 2PX -0.14303 0.11249 0.01307 0.09760 -0.00189 106 2PY 0.29638 0.15974 0.06831 -0.02776 0.01763 107 2PZ 0.02889 -0.22657 -0.02457 -0.02878 0.03897 108 3S 1.11093 -0.25653 -0.51116 0.31920 -0.07794 109 3PX -0.58989 0.51215 0.10863 0.07423 0.06494 110 3PY 1.32108 0.63143 0.30019 -0.10490 0.09053 111 3PZ 0.15813 -0.94648 0.15646 -0.00524 0.14724 112 4XX 0.00651 -0.00254 -0.00219 0.01204 0.00277 113 4YY -0.02614 -0.00967 0.01133 0.00064 -0.00018 114 4ZZ 0.01183 0.01310 -0.00874 -0.01074 0.00126 115 4XY 0.00498 -0.00269 0.02329 -0.00287 0.00110 116 4XZ 0.00502 -0.01267 0.00486 0.00760 -0.00044 117 4YZ -0.00355 0.00336 -0.00081 0.00124 0.00082 118 14 H 1S 0.04835 -0.01531 -0.04373 0.03543 0.00834 119 2S 0.64295 0.21852 0.05670 -0.27866 -0.02783 120 15 H 1S 0.04678 0.01698 -0.03047 -0.05338 0.00447 121 2S 0.27139 -0.56880 0.21233 -0.25671 0.22504 122 16 C 1S 0.05932 -0.01670 0.01249 0.00698 -0.00836 123 2S -0.05767 0.02189 -0.01002 0.01214 0.01310 124 2PX 0.14264 -0.11261 0.01325 -0.09760 0.00185 125 2PY 0.29664 0.15947 -0.06827 -0.02785 0.01755 126 2PZ -0.02842 0.22665 -0.02451 0.02869 -0.03893 127 3S -1.10832 0.25661 -0.51104 -0.31963 0.07687 128 3PX 0.58750 -0.51264 0.10920 -0.07400 -0.06471 129 3PY 1.32238 0.63023 -0.30022 -0.10510 0.09008 130 3PZ -0.15553 0.94678 0.15703 0.00473 -0.14685 131 4XX -0.00653 0.00254 -0.00215 -0.01203 -0.00278 132 4YY 0.02615 0.00965 0.01130 -0.00064 0.00021 133 4ZZ -0.01184 -0.01309 -0.00875 0.01073 -0.00126 134 4XY 0.00498 -0.00269 -0.02330 -0.00287 0.00107 135 4XZ -0.00497 0.01267 0.00485 -0.00762 0.00043 136 4YZ -0.00355 0.00341 0.00083 0.00123 0.00083 137 17 H 1S -0.04825 0.01536 -0.04368 -0.03540 -0.00850 138 2S -0.64289 -0.21886 0.05608 0.27872 0.02791 139 18 H 1S -0.04662 -0.01706 -0.03053 0.05331 -0.00450 140 2S -0.27137 0.56864 0.21297 0.25640 -0.22434 141 19 C 1S -0.00003 0.00000 0.00012 -0.00001 0.00001 142 2S 0.00006 -0.00002 -0.01901 0.00004 -0.00003 143 2PX 0.00009 0.00000 -0.01404 0.00006 0.00002 144 2PY -0.06298 0.01108 0.00012 -0.06471 -0.29537 145 2PZ 0.00008 0.00002 -0.04372 -0.00006 -0.00023 146 3S 0.00030 0.00002 -0.00757 0.00000 -0.00012 147 3PX 0.00026 0.00002 0.00358 0.00026 -0.00006 148 3PY -0.18093 0.05543 0.00006 -0.85626 0.19907 149 3PZ 0.00018 0.00002 -0.08597 -0.00032 -0.00010 150 4XX 0.00000 -0.00001 -0.00003 -0.00001 0.00000 151 4YY 0.00000 0.00000 -0.00696 0.00000 0.00001 152 4ZZ -0.00001 0.00000 -0.00002 0.00000 -0.00002 153 4XY 0.00488 -0.00229 0.00000 0.00644 0.01143 154 4XZ 0.00000 -0.00001 0.00440 0.00001 0.00001 155 4YZ -0.00274 -0.00203 0.00000 -0.01035 -0.01192 156 20 H 1S -0.00003 0.00001 0.00598 0.00003 0.00001 157 2S -0.00056 0.00003 0.14180 -0.00008 0.00036 158 21 H 1S 0.00001 -0.00001 0.00644 0.00001 0.00002 159 2S 0.00023 0.00004 -0.05353 0.00012 -0.00008 160 22 O 1S -0.00132 -0.00121 0.00151 0.02358 0.03924 161 2S 0.00470 -0.01815 -0.00373 -0.05431 -0.03338 162 2PX -0.04207 0.00284 0.00312 -0.21626 -0.16465 163 2PY -0.01428 -0.00237 0.02435 -0.06560 0.02542 164 2PZ 0.04509 -0.00863 -0.00947 0.16642 0.12796 165 3S -0.00091 0.09529 -0.03444 -0.26940 -0.84703 166 3PX -0.08037 0.05438 -0.00912 -0.49677 -0.33968 167 3PY -0.03658 0.01120 0.00012 -0.17529 0.32079 168 3PZ 0.08416 -0.02323 0.00628 0.38012 0.18922 169 4XX -0.00169 -0.00602 -0.00192 0.00127 0.01998 170 4YY 0.00169 -0.00751 0.00103 0.00969 -0.00065 171 4ZZ 0.00068 -0.00460 0.00169 -0.00105 0.01928 172 4XY 0.00030 0.00139 -0.00136 0.01679 -0.02192 173 4XZ 0.00028 -0.00128 0.00112 -0.00127 0.01214 174 4YZ -0.00107 0.00623 0.00158 -0.01240 0.01489 175 23 O 1S 0.00132 0.00121 0.00157 -0.02360 -0.03926 176 2S -0.00475 0.01814 -0.00378 0.05431 0.03342 177 2PX 0.04204 -0.00283 0.00290 0.21627 0.16463 178 2PY -0.01429 -0.00232 -0.02440 -0.06547 0.02557 179 2PZ -0.04517 0.00857 -0.00931 -0.16657 -0.12801 180 3S 0.00097 -0.09520 -0.03553 0.26990 0.84734 181 3PX 0.08039 -0.05430 -0.00966 0.49690 0.33963 182 3PY -0.03655 0.01116 -0.00053 -0.17480 0.32124 183 3PZ -0.08433 0.02318 0.00656 -0.38057 -0.18899 184 4XX 0.00168 0.00601 -0.00188 -0.00129 -0.01996 185 4YY -0.00169 0.00749 0.00104 -0.00967 0.00060 186 4ZZ -0.00069 0.00460 0.00171 0.00101 -0.01926 187 4XY 0.00031 0.00139 0.00137 0.01679 -0.02190 188 4XZ -0.00029 0.00129 0.00114 0.00127 -0.01216 189 4YZ -0.00106 0.00623 -0.00158 -0.01241 0.01491 66 67 68 69 70 V V V V V Eigenvalues -- 0.43472 0.46752 0.47745 0.49765 0.50620 1 1 C 1S 0.00832 -0.00237 -0.00930 0.00904 0.02233 2 2S -0.03435 -0.19154 0.07537 -0.00257 -0.09946 3 2PX 0.06229 -0.00035 -0.16662 -0.12291 0.11442 4 2PY -0.04198 0.26994 0.07431 0.04053 -0.20891 5 2PZ -0.00922 0.27010 0.02570 -0.09077 -0.22653 6 3S -0.09440 0.00533 -0.03284 0.06791 0.16914 7 3PX -0.15104 -0.01455 0.12708 0.22505 -0.04290 8 3PY -0.10845 -0.35001 0.18541 0.05213 0.27180 9 3PZ 0.02280 -0.40611 0.04232 0.01279 0.23049 10 4XX 0.00385 0.00285 0.00464 0.01555 -0.00392 11 4YY -0.00452 -0.06326 0.00870 -0.01635 0.00329 12 4ZZ -0.00230 0.02406 -0.00885 0.01614 0.01560 13 4XY -0.00241 -0.00325 0.00574 0.01436 -0.01634 14 4XZ -0.00189 0.02672 0.00157 -0.00695 -0.01463 15 4YZ 0.00145 -0.00092 -0.00468 -0.01032 0.00471 16 2 C 1S -0.07681 0.00138 0.04904 0.00883 -0.00273 17 2S 0.05728 -0.12499 0.00486 0.00244 -0.00964 18 2PX 0.10978 0.16506 0.14332 -0.12235 0.03595 19 2PY -0.12431 0.05638 0.06013 -0.02661 -0.04080 20 2PZ -0.15271 -0.10945 -0.13113 0.06336 -0.26924 21 3S 2.19617 0.13468 -2.27162 -0.17976 -0.19147 22 3PX 0.77640 -0.24297 0.97574 0.26945 -0.14300 23 3PY -1.78078 -0.09749 1.05813 0.19116 0.14673 24 3PZ -0.19222 0.21819 -2.15008 -0.18743 0.39288 25 4XX -0.00354 -0.00544 -0.01505 -0.01419 0.02522 26 4YY -0.00198 0.00160 -0.00760 0.00445 -0.00748 27 4ZZ 0.01169 -0.00902 0.02365 0.01328 -0.01445 28 4XY 0.00466 0.00007 0.00357 0.02059 -0.01851 29 4XZ -0.00926 0.01174 0.00441 0.01330 0.00305 30 4YZ 0.01751 0.02115 -0.01252 -0.02546 0.01702 31 3 C 1S 0.07682 0.00156 -0.04905 0.00884 -0.00269 32 2S -0.05749 -0.12477 -0.00527 0.00241 -0.00988 33 2PX -0.10956 0.16597 -0.14233 -0.12237 0.03590 34 2PY -0.12475 -0.05637 0.05986 0.02641 0.04098 35 2PZ 0.15261 -0.11025 0.13064 0.06363 -0.26938 36 3S -2.19640 0.12403 2.27324 -0.17958 -0.19320 37 3PX -0.77518 -0.23672 -0.97899 0.26969 -0.14269 38 3PY -1.78197 0.09317 1.05655 -0.19075 -0.14846 39 3PZ 0.19122 0.20668 2.15356 -0.18824 0.39191 40 4XX 0.00351 -0.00554 0.01501 -0.01415 0.02518 41 4YY 0.00196 0.00158 0.00762 0.00437 -0.00748 42 4ZZ -0.01168 -0.00890 -0.02366 0.01332 -0.01446 43 4XY 0.00462 -0.00010 0.00366 -0.02059 0.01853 44 4XZ 0.00928 0.01176 -0.00436 0.01326 0.00313 45 4YZ 0.01749 -0.02108 -0.01261 0.02546 -0.01700 46 4 C 1S -0.00833 -0.00244 0.00932 0.00909 0.02234 47 2S 0.03409 -0.19152 -0.07617 -0.00251 -0.09937 48 2PX -0.06217 -0.00100 0.16635 -0.12287 0.11412 49 2PY -0.04246 -0.27008 0.07340 -0.04068 0.20918 50 2PZ 0.00952 0.27017 -0.02431 -0.09081 -0.22660 51 3S 0.09451 0.00612 0.03255 0.06638 0.16846 52 3PX 0.15050 -0.01445 -0.12675 0.22551 -0.04226 53 3PY -0.10800 0.34953 0.18677 -0.05290 -0.27231 54 3PZ -0.02330 -0.40495 -0.04411 0.01209 0.23024 55 4XX -0.00381 0.00289 -0.00461 0.01554 -0.00391 56 4YY 0.00442 -0.06334 -0.00894 -0.01634 0.00329 57 4ZZ 0.00232 0.02401 0.00893 0.01614 0.01558 58 4XY -0.00238 0.00320 0.00570 -0.01435 0.01635 59 4XZ 0.00196 0.02677 -0.00149 -0.00698 -0.01467 60 4YZ 0.00146 0.00083 -0.00468 0.01030 -0.00471 61 5 H 1S 0.00247 -0.13706 -0.00836 0.05460 0.10241 62 2S 0.21447 0.02809 -0.26144 -0.20078 0.02019 63 6 H 1S -0.00262 -0.13733 0.00768 0.05471 0.10239 64 2S -0.21443 0.02773 0.26162 -0.20143 0.01986 65 7 C 1S 0.08997 -0.00595 -0.04288 -0.00799 -0.00080 66 2S -0.01930 -0.04002 0.01743 -0.19445 -0.30768 67 2PX -0.08136 0.12751 0.03938 0.13917 -0.10143 68 2PY 0.18040 -0.10608 0.19264 0.25975 -0.08440 69 2PZ 0.05724 0.14360 -0.19002 -0.08248 0.10664 70 3S -3.41668 0.01997 1.73439 0.33493 0.32069 71 3PX -0.68950 -0.07633 0.66753 -0.13641 0.11999 72 3PY 2.42021 0.19753 1.47939 -0.33293 0.13686 73 3PZ 1.20620 -0.14500 -2.31278 0.06443 -0.10408 74 4XX -0.00387 0.00137 0.00376 0.01358 0.00822 75 4YY 0.01175 0.01165 0.01618 -0.05877 -0.03017 76 4ZZ -0.00648 -0.02642 -0.01398 -0.00087 -0.04215 77 4XY -0.00303 -0.01027 0.00267 0.00775 -0.00108 78 4XZ 0.00319 0.00351 -0.00364 0.01052 0.03041 79 4YZ 0.01016 0.01760 -0.00499 -0.01029 0.00338 80 8 H 1S 0.04634 0.01069 -0.05836 -0.08474 -0.11398 81 2S -0.98631 -0.04984 0.49688 -0.01495 -0.02466 82 9 C 1S -0.08999 -0.00608 0.04288 -0.00799 -0.00088 83 2S 0.01940 -0.04005 -0.01772 -0.19442 -0.30772 84 2PX 0.08141 0.12757 -0.03890 0.13945 -0.10138 85 2PY 0.18072 0.10489 0.19301 -0.25979 0.08427 86 2PZ -0.05698 0.14279 0.19094 -0.08262 0.10666 87 3S 3.41689 0.02610 -1.73645 0.33549 0.32307 88 3PX 0.68762 -0.07333 -0.66997 -0.13683 0.12053 89 3PY 2.42136 -0.20779 1.47702 0.33292 -0.13662 90 3PZ -1.20468 -0.15654 2.31394 0.06440 -0.10595 91 4XX 0.00385 0.00135 -0.00373 0.01356 0.00822 92 4YY -0.01171 0.01179 -0.01613 -0.05875 -0.03019 93 4ZZ 0.00647 -0.02652 0.01381 -0.00086 -0.04216 94 4XY -0.00301 0.01024 0.00271 -0.00768 0.00110 95 4XZ -0.00318 0.00351 0.00363 0.01047 0.03043 96 4YZ 0.01013 -0.01755 -0.00505 0.01026 -0.00333 97 10 H 1S -0.04635 0.01043 0.05818 -0.08464 -0.11415 98 2S 0.98638 -0.04813 -0.49714 -0.01500 -0.02413 99 11 H 1S 0.08871 0.02963 0.02509 0.01834 -0.05165 100 2S -0.72534 0.02289 0.29835 -0.06050 -0.05048 101 12 H 1S -0.08866 0.02994 -0.02494 0.01833 -0.05155 102 2S 0.72481 0.02376 -0.29789 -0.06054 -0.05007 103 13 C 1S -0.05416 -0.00135 0.00888 0.00334 -0.00074 104 2S -0.01822 -0.04009 0.00055 -0.04738 -0.02163 105 2PX -0.11368 0.05507 -0.10407 0.11628 -0.10709 106 2PY -0.04442 -0.15904 -0.19105 0.17188 -0.16970 107 2PZ 0.04053 0.08123 0.03966 -0.08785 -0.11224 108 3S 1.79458 0.13551 -0.13840 0.04597 0.15493 109 3PX -1.34905 -0.03151 -0.37550 -0.10917 0.06706 110 3PY 0.26054 0.13553 -1.18364 -0.18704 0.20247 111 3PZ 1.16885 -0.13853 -0.06970 0.13973 0.13644 112 4XX -0.01717 0.02608 -0.01805 -0.00811 -0.00932 113 4YY 0.00317 -0.02826 0.00709 0.02260 -0.03458 114 4ZZ 0.01094 -0.00283 0.00918 -0.01592 0.04238 115 4XY 0.00188 -0.00528 -0.00856 -0.00667 0.02817 116 4XZ 0.02372 -0.00134 -0.00893 0.01610 -0.03106 117 4YZ 0.00129 -0.01795 -0.00048 0.00552 0.01045 118 14 H 1S 0.04336 0.07794 -0.05807 0.00924 -0.14153 119 2S 0.26229 -0.06323 0.04995 -0.05233 0.06773 120 15 H 1S 0.06786 -0.05988 0.05117 -0.02124 0.14996 121 2S 0.27924 -0.05130 -0.24898 0.04996 -0.05854 122 16 C 1S 0.05415 -0.00134 -0.00890 0.00335 -0.00073 123 2S 0.01821 -0.04008 -0.00080 -0.04748 -0.02153 124 2PX 0.11383 0.05425 0.10442 0.11656 -0.10729 125 2PY -0.04441 0.15992 -0.18958 -0.17167 0.16985 126 2PZ -0.04038 0.08169 -0.03947 -0.08804 -0.11201 127 3S -1.79403 0.13611 0.14005 0.04633 0.15411 128 3PX 1.34884 -0.03449 0.37610 -0.10951 0.06747 129 3PY 0.26290 -0.12917 -1.18437 0.18705 -0.20197 130 3PZ -1.16781 -0.13774 0.06822 0.13997 0.13569 131 4XX 0.01720 0.02597 0.01825 -0.00812 -0.00929 132 4YY -0.00314 -0.02825 -0.00737 0.02262 -0.03459 133 4ZZ -0.01100 -0.00273 -0.00913 -0.01593 0.04236 134 4XY 0.00193 0.00536 -0.00855 0.00662 -0.02811 135 4XZ -0.02370 -0.00136 0.00892 0.01610 -0.03112 136 4YZ 0.00126 0.01792 -0.00040 -0.00547 -0.01056 137 17 H 1S -0.04337 0.07767 0.05858 0.00920 -0.14163 138 2S -0.26230 -0.06278 -0.05036 -0.05243 0.06773 139 18 H 1S -0.06779 -0.05949 -0.05131 -0.02122 0.14996 140 2S -0.27897 -0.05206 0.24844 0.04990 -0.05882 141 19 C 1S 0.00000 0.00308 0.00001 0.00517 0.01468 142 2S -0.00009 -0.27366 -0.00082 -0.24902 -0.14785 143 2PX -0.00004 -0.26070 -0.00086 -0.50233 -0.29199 144 2PY 0.12246 0.00041 -0.26900 0.00008 0.00050 145 2PZ 0.00014 0.27985 0.00076 0.29435 0.07487 146 3S 0.00028 0.71546 0.00207 0.69131 0.23165 147 3PX 0.00010 0.54103 0.00183 1.12754 0.48519 148 3PY -0.07211 -0.00031 0.31047 -0.00008 -0.00094 149 3PZ -0.00039 -0.61833 -0.00163 -0.51059 -0.00685 150 4XX -0.00002 -0.02517 -0.00006 0.01836 0.01778 151 4YY 0.00000 0.02880 0.00010 0.02631 0.00708 152 4ZZ 0.00001 0.00225 -0.00001 -0.02404 -0.00679 153 4XY -0.00473 -0.00003 0.01032 -0.00003 -0.00002 154 4XZ 0.00000 0.00834 0.00004 0.03347 -0.00596 155 4YZ 0.00694 0.00002 -0.00661 0.00004 0.00003 156 20 H 1S 0.00004 0.07307 0.00019 0.02581 -0.01986 157 2S 0.00014 0.01702 -0.00006 -0.12027 -0.08812 158 21 H 1S -0.00005 -0.00373 0.00009 0.20616 0.09969 159 2S -0.00007 -0.01416 0.00007 0.14214 0.08838 160 22 O 1S -0.00406 0.01265 0.00712 0.00147 -0.00873 161 2S 0.02492 -0.01891 -0.00496 0.13403 0.11229 162 2PX 0.06837 -0.07183 -0.06827 -0.05695 -0.00075 163 2PY 0.01792 -0.07667 -0.02397 -0.06565 -0.15293 164 2PZ -0.01128 0.05510 0.05001 0.00230 -0.09821 165 3S -0.00431 -0.27416 -0.13932 -0.55026 -0.35268 166 3PX 0.02741 0.08590 -0.02669 -0.02397 -0.04960 167 3PY 0.01199 0.26464 0.01273 0.21463 0.07691 168 3PZ -0.00048 0.03520 -0.00364 -0.05741 -0.01730 169 4XX -0.00127 0.03460 0.00559 0.04662 0.00603 170 4YY 0.00848 -0.05694 -0.00579 -0.01434 0.00597 171 4ZZ 0.00326 0.02022 0.01038 0.06252 0.02915 172 4XY 0.00652 -0.01774 -0.02281 -0.02884 0.00225 173 4XZ -0.00232 0.01745 -0.00439 0.01176 0.03760 174 4YZ -0.00785 0.01927 0.01915 0.01523 0.00189 175 23 O 1S 0.00410 0.01269 -0.00707 0.00147 -0.00874 176 2S -0.02497 -0.01895 0.00495 0.13400 0.11236 177 2PX -0.06834 -0.07212 0.06781 -0.05705 -0.00085 178 2PY 0.01790 0.07668 -0.02339 0.06578 0.15325 179 2PZ 0.01144 0.05537 -0.04980 0.00231 -0.09808 180 3S 0.00378 -0.27515 0.13784 -0.55012 -0.35319 181 3PX -0.02737 0.08569 0.02720 -0.02358 -0.04924 182 3PY 0.01161 -0.26478 0.01136 -0.21455 -0.07703 183 3PZ 0.00067 0.03506 0.00372 -0.05777 -0.01762 184 4XX 0.00129 0.03460 -0.00539 0.04659 0.00602 185 4YY -0.00851 -0.05691 0.00544 -0.01433 0.00596 186 4ZZ -0.00323 0.02023 -0.01025 0.06249 0.02916 187 4XY 0.00653 0.01786 -0.02269 0.02889 -0.00220 188 4XZ 0.00235 0.01746 0.00445 0.01183 0.03765 189 4YZ -0.00787 -0.01942 0.01905 -0.01533 -0.00198 71 72 73 74 75 V V V V V Eigenvalues -- 0.52494 0.53579 0.53751 0.56729 0.56856 1 1 C 1S -0.01613 0.05051 0.00907 -0.01021 -0.00703 2 2S -0.03220 -0.13160 0.21242 -0.22022 -0.21748 3 2PX -0.40201 0.11088 -0.19666 0.03114 -0.18656 4 2PY 0.14276 0.07200 -0.12490 0.01544 0.03670 5 2PZ -0.08819 -0.09572 -0.10351 -0.02595 -0.17706 6 3S -0.01651 -0.86709 -0.19884 0.42772 0.92788 7 3PX 0.47118 0.19019 0.36447 -0.06948 0.31833 8 3PY -0.24944 0.62647 0.22832 0.04295 -0.22951 9 3PZ 0.19002 -0.20276 0.01371 0.07912 0.76464 10 4XX -0.01051 0.00211 -0.00607 0.01344 -0.00401 11 4YY -0.01628 0.00496 0.04126 -0.03077 0.00088 12 4ZZ -0.00292 0.00115 -0.00298 -0.01147 -0.01985 13 4XY 0.03045 0.01464 0.02995 0.00238 -0.00474 14 4XZ 0.01498 -0.01785 -0.02129 0.01824 0.00535 15 4YZ -0.02095 -0.01048 -0.01804 0.04233 -0.00434 16 2 C 1S 0.00484 -0.02011 0.00730 -0.03716 -0.00071 17 2S -0.00176 0.01587 0.10699 0.00264 -0.02125 18 2PX -0.12291 0.05209 0.04973 -0.08947 -0.22189 19 2PY -0.07523 -0.02618 -0.05018 -0.14220 -0.13928 20 2PZ -0.18801 -0.04350 0.00189 -0.13388 -0.30712 21 3S -0.37394 0.62440 0.04464 -0.03944 -0.83920 22 3PX 0.29124 -0.17888 0.03985 0.10058 0.35622 23 3PY 0.34335 -0.35110 -0.11417 -0.00140 0.67797 24 3PZ 0.36430 0.44770 0.11185 0.40045 0.52237 25 4XX -0.00615 0.00662 0.01521 0.02132 0.02025 26 4YY 0.02540 -0.00352 -0.02665 -0.05395 -0.01530 27 4ZZ -0.01146 -0.00373 0.04148 -0.00483 -0.02917 28 4XY 0.01816 -0.01610 -0.02442 0.04308 0.04488 29 4XZ 0.02488 0.00303 -0.03985 0.04071 0.03760 30 4YZ 0.01722 0.00361 0.01601 0.01789 0.00169 31 3 C 1S 0.00481 0.02002 0.00757 -0.03720 0.00026 32 2S -0.00207 -0.01692 0.10691 0.00185 0.02130 33 2PX -0.12286 -0.05275 0.04947 -0.09146 0.22094 34 2PY 0.07527 -0.02655 0.04986 0.14396 -0.13829 35 2PZ -0.18783 0.04311 0.00250 -0.13822 0.30487 36 3S -0.37238 -0.62546 0.03708 -0.05116 0.83852 37 3PX 0.29081 0.17928 0.04133 0.10401 -0.35539 38 3PY -0.34262 -0.35235 0.10968 -0.00852 0.67974 39 3PZ 0.36404 -0.44842 0.10583 0.40678 -0.51584 40 4XX -0.00611 -0.00673 0.01510 0.02171 -0.02007 41 4YY 0.02533 0.00376 -0.02652 -0.05432 0.01475 42 4ZZ -0.01149 0.00328 0.04154 -0.00531 0.02912 43 4XY -0.01819 -0.01637 0.02432 -0.04365 0.04434 44 4XZ 0.02491 -0.00261 -0.03988 0.04129 -0.03715 45 4YZ -0.01717 0.00374 -0.01606 -0.01791 0.00148 46 4 C 1S -0.01611 -0.05059 0.00856 -0.01041 0.00685 47 2S -0.03205 0.12935 0.21427 -0.22344 0.21337 48 2PX -0.40198 -0.10930 -0.19786 0.03006 0.18843 49 2PY -0.14289 0.07067 0.12529 -0.01411 0.03569 50 2PZ -0.08839 0.09644 -0.10242 -0.02896 0.17648 51 3S -0.01792 0.86913 -0.19073 0.44054 -0.92119 52 3PX 0.47087 -0.19331 0.36234 -0.06843 -0.32126 53 3PY 0.24927 0.62845 -0.22133 -0.04218 -0.22762 54 3PZ 0.18948 0.20384 0.01531 0.08966 -0.76286 55 4XX -0.01054 -0.00206 -0.00607 0.01349 0.00411 56 4YY -0.01629 -0.00537 0.04128 -0.03102 -0.00149 57 4ZZ -0.00290 -0.00112 -0.00296 -0.01172 0.01989 58 4XY -0.03048 0.01489 -0.02979 -0.00230 -0.00455 59 4XZ 0.01491 0.01808 -0.02115 0.01826 -0.00497 60 4YZ 0.02095 -0.01063 0.01800 -0.04233 -0.00495 61 5 H 1S 0.03634 0.09879 0.11335 -0.14639 0.02531 62 2S 0.10768 -0.30713 -0.20734 0.03939 0.19261 63 6 H 1S 0.03631 -0.09974 0.11247 -0.14663 -0.02746 64 2S 0.10750 0.30950 -0.20453 0.04170 -0.19042 65 7 C 1S 0.00199 0.00170 -0.00280 0.01135 -0.01667 66 2S -0.19550 -0.04360 0.17933 -0.08042 -0.10262 67 2PX -0.04471 0.10376 0.26853 -0.05364 -0.26892 68 2PY 0.00244 -0.06749 -0.12449 -0.21426 -0.26936 69 2PZ 0.09139 0.13341 -0.00948 0.06925 -0.01782 70 3S 0.27905 -0.38899 -0.20588 -0.04159 0.42989 71 3PX -0.00529 -0.35867 -0.22292 -0.02772 0.29455 72 3PY -0.00460 -0.08228 0.17867 0.24461 0.16869 73 3PZ -0.16361 0.45038 0.08550 0.05460 -0.17306 74 4XX 0.00037 0.00584 -0.00380 -0.01165 0.01261 75 4YY -0.02583 -0.01612 0.04258 0.01543 -0.05907 76 4ZZ 0.00104 -0.00979 -0.01362 -0.00686 0.01244 77 4XY 0.00184 0.00260 -0.00140 0.02295 -0.00821 78 4XZ 0.01178 0.00223 0.02144 0.02742 0.03070 79 4YZ 0.01745 0.00324 -0.03168 -0.02848 0.00574 80 8 H 1S -0.00739 -0.05168 -0.15297 -0.14135 -0.11313 81 2S -0.05266 -0.24537 0.08087 0.02543 -0.00655 82 9 C 1S 0.00199 -0.00166 -0.00286 0.01102 0.01675 83 2S -0.19549 0.04114 0.17997 -0.08208 0.10094 84 2PX -0.04460 -0.10661 0.26745 -0.05686 0.26954 85 2PY -0.00248 -0.06874 0.12382 0.21820 -0.26694 86 2PZ 0.09148 -0.13320 -0.01092 0.06960 0.01890 87 3S 0.27850 0.39200 -0.20045 -0.03411 -0.43059 88 3PX -0.00558 0.36116 -0.21863 -0.02354 -0.29608 89 3PY 0.00480 -0.07989 -0.17976 -0.24733 0.16581 90 3PZ -0.16294 -0.45137 0.07949 0.05017 0.17383 91 4XX 0.00038 -0.00579 -0.00385 -0.01138 -0.01269 92 4YY -0.02582 0.01560 0.04275 0.01445 0.05910 93 4ZZ 0.00101 0.00990 -0.01349 -0.00675 -0.01268 94 4XY -0.00183 0.00254 0.00136 -0.02290 -0.00849 95 4XZ 0.01178 -0.00240 0.02137 0.02782 -0.03024 96 4YZ -0.01746 0.00293 0.03178 0.02843 0.00612 97 10 H 1S -0.00743 0.05297 -0.15243 -0.14326 0.11112 98 2S -0.05296 0.24440 0.08387 0.02584 0.00689 99 11 H 1S 0.04370 0.02723 -0.10605 -0.33505 0.14969 100 2S -0.10853 -0.10583 0.20301 0.16017 0.17059 101 12 H 1S 0.04380 -0.02624 -0.10650 -0.33265 -0.15363 102 2S -0.10889 0.10354 0.20441 0.16271 -0.16812 103 13 C 1S 0.00238 -0.01347 -0.00330 0.01163 0.00013 104 2S -0.12212 0.03044 0.13361 -0.05433 0.11627 105 2PX 0.23151 0.04571 -0.17628 0.20812 -0.26373 106 2PY -0.14021 0.06261 -0.05180 0.39173 -0.01389 107 2PZ -0.07519 -0.01627 0.32982 -0.00422 0.18628 108 3S 0.21759 0.12658 -0.19025 0.36041 -0.63695 109 3PX -0.29144 -0.16553 0.20110 -0.24151 0.64519 110 3PY 0.19336 0.18918 0.08268 -0.58885 -0.15010 111 3PZ 0.04972 0.13414 -0.40314 -0.10107 -0.47365 112 4XX 0.03042 0.00472 0.04424 -0.00864 0.00313 113 4YY -0.04410 -0.00465 0.01152 0.05958 0.00357 114 4ZZ 0.00277 -0.00131 -0.03427 -0.03016 -0.01003 115 4XY -0.00968 -0.00004 -0.00459 0.01483 -0.00098 116 4XZ 0.01670 0.01690 -0.00204 -0.01243 -0.00278 117 4YZ -0.01568 0.00120 -0.03403 -0.02816 0.00163 118 14 H 1S 0.10643 0.03652 0.09745 -0.07026 0.04883 119 2S -0.11144 0.00484 -0.06517 0.02903 0.00557 120 15 H 1S -0.00774 -0.01497 -0.21328 -0.12685 -0.08363 121 2S -0.03454 0.03056 0.09156 -0.03731 -0.05869 122 16 C 1S 0.00238 0.01351 -0.00314 0.01159 0.00002 123 2S -0.12209 -0.03197 0.13317 -0.05215 -0.11670 124 2PX 0.23163 -0.04373 -0.17672 0.20476 0.26573 125 2PY 0.14030 0.06218 0.05203 -0.39179 -0.01921 126 2PZ -0.07497 0.01273 0.32974 -0.00186 -0.18609 127 3S 0.21779 -0.12432 -0.19174 0.34991 0.64165 128 3PX -0.29156 0.16310 0.20280 -0.23307 -0.64742 129 3PY -0.19389 0.18998 -0.07949 0.59206 -0.14207 130 3PZ 0.04945 -0.12966 -0.40463 -0.10733 0.47146 131 4XX 0.03041 -0.00514 0.04421 -0.00849 -0.00337 132 4YY -0.04412 0.00447 0.01151 0.05950 -0.00263 133 4ZZ 0.00282 0.00168 -0.03422 -0.03024 0.00964 134 4XY 0.00973 -0.00010 0.00463 -0.01483 -0.00114 135 4XZ 0.01672 -0.01689 -0.00219 -0.01240 0.00250 136 4YZ 0.01565 0.00085 0.03409 0.02820 0.00189 137 17 H 1S 0.10643 -0.03758 0.09714 -0.06947 -0.05016 138 2S -0.11154 -0.00423 -0.06537 0.02857 -0.00501 139 18 H 1S -0.00770 0.01725 -0.21316 -0.12807 0.08211 140 2S -0.03446 -0.03164 0.09094 -0.03833 0.05780 141 19 C 1S -0.01572 0.00003 -0.00331 -0.00075 -0.00003 142 2S 0.12153 -0.00006 -0.01252 -0.01008 0.00008 143 2PX 0.11658 0.00053 -0.12530 0.07113 0.00057 144 2PY 0.00071 -0.82417 -0.00406 -0.00045 0.00463 145 2PZ -0.36153 -0.00036 -0.02173 0.03259 -0.00066 146 3S -0.21597 -0.00009 0.04211 0.02944 0.00020 147 3PX -0.13817 -0.00190 0.42150 -0.24897 -0.00250 148 3PY -0.00120 1.43800 0.00712 0.00093 -0.03109 149 3PZ 0.73000 0.00056 0.08280 -0.00046 0.00298 150 4XX 0.02444 -0.00005 0.01139 -0.00287 0.00010 151 4YY -0.02581 0.00003 0.00404 0.00299 -0.00004 152 4ZZ -0.03534 0.00003 -0.01928 0.00186 -0.00010 153 4XY -0.00003 0.05054 0.00025 -0.00001 -0.00017 154 4XZ 0.00926 -0.00006 0.01997 -0.01903 -0.00021 155 4YZ 0.00004 -0.04403 -0.00021 0.00002 -0.00230 156 20 H 1S -0.16138 0.00002 -0.02197 -0.05183 -0.00125 157 2S -0.17202 0.00040 -0.11382 0.01851 -0.00109 158 21 H 1S 0.04595 -0.00048 0.12048 -0.07488 -0.00057 159 2S 0.05412 -0.00067 0.16407 -0.09766 -0.00073 160 22 O 1S 0.00248 -0.00894 -0.00666 0.00550 0.00428 161 2S -0.13366 0.07665 -0.02366 -0.03743 0.03450 162 2PX -0.08363 0.00740 -0.09149 0.02294 0.00269 163 2PY 0.17469 -0.25707 -0.00044 -0.05874 -0.00243 164 2PZ -0.05330 -0.03654 -0.06560 -0.01193 -0.01354 165 3S 0.51880 -0.38431 0.17826 -0.06934 -0.23094 166 3PX -0.02387 0.26037 0.04451 -0.05296 -0.14719 167 3PY -0.15375 0.05990 -0.07075 0.04825 0.04160 168 3PZ -0.10354 -0.18203 -0.07834 0.06409 -0.01342 169 4XX -0.02842 -0.00643 -0.00677 -0.01901 -0.00320 170 4YY -0.00291 -0.00677 -0.01252 -0.00933 0.01325 171 4ZZ -0.03590 0.00767 -0.01445 -0.00313 0.02044 172 4XY -0.01150 -0.04379 -0.01224 0.01068 0.00942 173 4XZ -0.04192 0.04986 -0.01248 0.01215 -0.00602 174 4YZ -0.00223 0.04329 0.00661 0.00101 0.00459 175 23 O 1S 0.00248 0.00900 -0.00656 0.00557 -0.00421 176 2S -0.13366 -0.07637 -0.02441 -0.03725 -0.03531 177 2PX -0.08367 -0.00655 -0.09163 0.02319 -0.00236 178 2PY -0.17439 -0.25709 -0.00217 0.05908 -0.00170 179 2PZ -0.05339 0.03685 -0.06511 -0.01246 0.01260 180 3S 0.51848 0.38242 0.18214 -0.07312 0.23101 181 3PX -0.02361 -0.26098 0.04195 -0.05538 0.14619 182 3PY 0.15374 0.05900 0.07140 -0.04897 0.04115 183 3PZ -0.10357 0.18271 -0.07648 0.06455 0.01437 184 4XX -0.02844 0.00652 -0.00668 -0.01928 0.00279 185 4YY -0.00295 0.00681 -0.01245 -0.00917 -0.01340 186 4ZZ -0.03588 -0.00743 -0.01451 -0.00296 -0.02057 187 4XY 0.01159 -0.04383 0.01183 -0.01093 0.00921 188 4XZ -0.04187 -0.04978 -0.01300 0.01229 0.00630 189 4YZ 0.00218 0.04333 -0.00620 -0.00098 0.00472 76 77 78 79 80 V V V V V Eigenvalues -- 0.57741 0.58339 0.60443 0.64147 0.65226 1 1 C 1S -0.00494 0.01890 -0.01929 -0.00343 0.01565 2 2S -0.20269 0.11158 -0.04262 -0.03388 0.09996 3 2PX 0.23498 -0.39838 -0.01098 -0.03406 -0.21237 4 2PY 0.12683 0.31642 0.14603 -0.16769 0.17672 5 2PZ -0.07478 0.15521 0.08167 0.01578 0.12781 6 3S 0.02344 -0.30846 -0.05193 0.41078 -0.25613 7 3PX -0.43616 1.06198 0.00760 0.04970 0.67403 8 3PY -0.33689 -0.37472 -0.28559 0.48341 -0.48980 9 3PZ 0.07464 -0.17527 -0.05270 -0.15701 -0.40901 10 4XX -0.01900 -0.03342 -0.00954 0.01646 -0.03311 11 4YY -0.03828 0.05549 -0.02142 0.02420 0.03359 12 4ZZ 0.03293 -0.01935 -0.01436 -0.03795 0.00117 13 4XY -0.04565 0.00270 -0.00040 -0.00159 0.00178 14 4XZ 0.01870 0.00186 0.00085 0.00604 0.00504 15 4YZ -0.00058 -0.01095 0.02296 0.05290 -0.00695 16 2 C 1S 0.00830 -0.00976 0.03063 0.00588 0.00881 17 2S -0.07999 0.11160 -0.14447 0.17270 0.06729 18 2PX 0.08022 -0.25006 0.10270 0.27540 0.31410 19 2PY 0.14634 -0.11061 0.00373 -0.24150 -0.06514 20 2PZ -0.00505 0.19090 -0.06377 0.15545 -0.23650 21 3S 0.20445 0.70230 0.25198 -0.77490 -0.14038 22 3PX -0.14801 0.13727 -0.19708 -0.27486 -0.48954 23 3PY -0.28695 -0.33117 0.19466 1.08622 0.21334 24 3PZ 0.01499 0.44925 -0.15072 -0.43887 0.34163 25 4XX -0.00364 -0.01470 0.01780 0.01077 -0.01084 26 4YY 0.01029 0.02462 -0.03892 -0.03043 0.01784 27 4ZZ 0.00056 0.00901 0.03841 0.03228 0.01252 28 4XY 0.00173 -0.00491 0.01613 -0.01708 -0.00574 29 4XZ -0.00743 -0.01856 -0.04754 0.04030 -0.01952 30 4YZ -0.00847 0.01541 -0.01430 -0.02745 -0.01697 31 3 C 1S 0.00828 0.00989 0.03064 0.00590 -0.00886 32 2S -0.08039 -0.11121 -0.14444 0.17213 -0.06804 33 2PX 0.08042 0.25035 0.10238 0.27396 -0.31515 34 2PY -0.14602 -0.10998 -0.00361 0.24091 -0.06648 35 2PZ -0.00731 -0.19026 -0.06364 0.15673 0.23599 36 3S 0.19825 -0.70409 0.25147 -0.77451 0.14396 37 3PX -0.14745 -0.13656 -0.19609 -0.27113 0.49019 38 3PY 0.28284 -0.33363 -0.19494 -1.08514 0.21852 39 3PZ 0.01730 -0.45122 -0.15124 -0.44305 -0.33966 40 4XX -0.00348 0.01464 0.01782 0.01076 0.01080 41 4YY 0.01007 -0.02453 -0.03896 -0.03049 -0.01771 42 4ZZ 0.00042 -0.00894 0.03842 0.03228 -0.01272 43 4XY -0.00196 -0.00472 -0.01604 0.01710 -0.00580 44 4XZ -0.00715 0.01840 -0.04758 0.04032 0.01936 45 4YZ 0.00853 0.01551 0.01417 0.02735 -0.01710 46 4 C 1S -0.00508 -0.01884 -0.01927 -0.00341 -0.01562 47 2S -0.20444 -0.10995 -0.04277 -0.03420 -0.09969 48 2PX 0.23605 0.39674 -0.01105 -0.03373 0.21227 49 2PY -0.12491 0.31763 -0.14611 0.16773 0.17635 50 2PZ -0.07636 -0.15481 0.08162 0.01529 -0.12775 51 3S 0.02912 0.30761 -0.05208 0.41039 0.25426 52 3PX -0.43955 -1.05887 0.00793 0.04911 -0.67369 53 3PY 0.33549 -0.37735 0.28475 -0.48536 -0.48854 54 3PZ 0.07898 0.17479 -0.05219 -0.15579 0.40906 55 4XX -0.01883 0.03345 -0.00954 0.01649 0.03301 56 4YY -0.03864 -0.05515 -0.02140 0.02426 -0.03365 57 4ZZ 0.03295 0.01918 -0.01439 -0.03803 -0.00100 58 4XY 0.04568 0.00251 0.00040 0.00160 0.00181 59 4XZ 0.01881 -0.00202 0.00087 0.00603 -0.00509 60 4YZ 0.00043 -0.01095 -0.02297 -0.05282 -0.00675 61 5 H 1S -0.05505 0.14354 -0.13391 -0.26185 0.13298 62 2S 0.23940 -0.01197 0.14466 -0.24856 -0.01278 63 6 H 1S -0.05591 -0.14299 -0.13380 -0.26179 -0.13183 64 2S 0.24082 0.01073 0.14439 -0.24928 0.01365 65 7 C 1S -0.01322 0.05056 -0.03043 -0.00336 -0.03086 66 2S -0.12277 0.01440 -0.19525 0.02935 0.13052 67 2PX 0.31998 -0.10111 -0.27712 0.13446 0.10196 68 2PY 0.15047 0.14070 0.18694 0.06556 -0.14900 69 2PZ 0.07951 -0.01268 -0.40556 0.02168 -0.00766 70 3S -0.00747 -0.77112 0.37889 0.49614 -0.24533 71 3PX -0.25823 -0.21541 0.30123 -0.02114 -0.09105 72 3PY -0.17345 -0.35364 -0.16726 -0.14206 0.13525 73 3PZ 0.00605 0.88739 0.40680 -0.36146 -0.06834 74 4XX 0.01125 -0.02981 0.00599 0.03238 0.02940 75 4YY -0.03062 0.03957 -0.04445 -0.01256 -0.03596 76 4ZZ -0.02253 0.03154 -0.04515 -0.00033 -0.01223 77 4XY -0.01595 -0.00217 0.03361 0.00457 -0.00276 78 4XZ 0.02250 -0.01759 0.06158 -0.05054 0.00264 79 4YZ 0.00238 -0.00419 -0.00182 -0.04029 0.01982 80 8 H 1S -0.04676 0.14646 -0.30763 -0.05650 -0.08599 81 2S -0.00754 -0.28295 0.04333 0.15369 0.00907 82 9 C 1S -0.01348 -0.05056 -0.03042 -0.00329 0.03091 83 2S -0.12349 -0.01370 -0.19536 0.02895 -0.13037 84 2PX 0.31932 0.09975 -0.27700 0.13465 -0.10235 85 2PY -0.14835 0.14035 -0.18695 -0.06629 -0.14862 86 2PZ 0.07967 0.01195 -0.40573 0.02164 0.00756 87 3S -0.00302 0.77207 0.37982 0.49828 0.24270 88 3PX -0.25689 0.21728 0.30111 -0.02095 0.09102 89 3PY 0.17171 -0.35220 0.16744 0.14214 0.13456 90 3PZ 0.00255 -0.88803 0.40655 -0.36253 0.06999 91 4XX 0.01138 0.02982 0.00600 0.03229 -0.02955 92 4YY -0.03104 -0.03956 -0.04449 -0.01244 0.03605 93 4ZZ -0.02262 -0.03141 -0.04514 -0.00029 0.01231 94 4XY 0.01600 -0.00211 -0.03361 -0.00452 -0.00280 95 4XZ 0.02272 0.01743 0.06157 -0.05055 -0.00249 96 4YZ -0.00242 -0.00427 0.00189 0.04033 0.01969 97 10 H 1S -0.04785 -0.14586 -0.30758 -0.05626 0.08637 98 2S -0.00679 0.28307 0.04347 0.15414 -0.00966 99 11 H 1S 0.06060 -0.05038 -0.07399 -0.09378 -0.11638 100 2S 0.04928 -0.15949 -0.01217 -0.42278 0.07464 101 12 H 1S 0.06168 0.05127 -0.07401 -0.09349 0.11672 102 2S 0.05049 0.15805 -0.01201 -0.42281 -0.07279 103 13 C 1S -0.00003 0.00273 -0.01195 0.00223 -0.03730 104 2S 0.03577 -0.12854 0.05467 -0.07895 0.24917 105 2PX -0.12106 0.03901 -0.11899 0.21784 0.04286 106 2PY 0.12049 -0.05673 -0.14874 -0.16752 0.47978 107 2PZ 0.05837 -0.04807 0.08585 -0.21657 0.01150 108 3S 0.05952 0.53122 -0.03922 -0.03211 -1.05728 109 3PX 0.14237 -0.10739 0.21730 -0.52570 -0.02097 110 3PY -0.25319 0.56166 0.20152 0.54044 -0.96343 111 3PZ -0.08228 0.20910 -0.07981 0.60029 -0.07574 112 4XX -0.01349 -0.02257 0.01307 0.01326 -0.00775 113 4YY 0.03287 0.01069 -0.00050 -0.05654 -0.04825 114 4ZZ -0.01158 -0.00024 -0.01133 0.02616 0.02991 115 4XY -0.01098 0.01286 0.02701 0.05369 -0.01251 116 4XZ -0.01653 -0.01628 0.00456 0.02892 0.02608 117 4YZ 0.01250 -0.00764 -0.01784 -0.03212 0.00876 118 14 H 1S -0.04017 -0.03014 -0.07827 0.09909 -0.10808 119 2S 0.01269 0.16732 -0.05686 0.19271 -0.08555 120 15 H 1S -0.00630 0.05061 -0.14242 0.07546 -0.02182 121 2S -0.03197 0.16490 0.03892 0.30249 -0.15648 122 16 C 1S -0.00006 -0.00278 -0.01194 0.00243 0.03729 123 2S 0.03701 0.12852 0.05451 -0.08059 -0.24888 124 2PX -0.12268 -0.03910 -0.11900 0.21827 -0.04410 125 2PY -0.12094 -0.05460 0.14871 0.17055 0.47907 126 2PZ 0.05937 0.04767 0.08598 -0.21642 -0.01013 127 3S 0.05399 -0.53285 -0.03876 -0.02564 1.05752 128 3PX 0.14642 0.10699 0.21743 -0.52770 0.02390 129 3PY 0.25600 0.55798 -0.20114 -0.54613 -0.96119 130 3PZ -0.08501 -0.20735 -0.07988 0.60011 0.07232 131 4XX -0.01337 0.02268 0.01312 0.01329 0.00776 132 4YY 0.03286 -0.01106 -0.00055 -0.05640 0.04844 133 4ZZ -0.01166 0.00040 -0.01132 0.02609 -0.03003 134 4XY 0.01102 0.01286 -0.02702 -0.05372 -0.01230 135 4XZ -0.01644 0.01648 0.00450 0.02869 -0.02619 136 4YZ -0.01251 -0.00762 0.01786 0.03208 0.00866 137 17 H 1S -0.03980 0.03074 -0.07826 0.09957 0.10767 138 2S 0.01188 -0.16755 -0.05694 0.19381 0.08465 139 18 H 1S -0.00695 -0.05024 -0.14249 0.07578 0.02153 140 2S -0.03271 -0.16424 0.03898 0.30312 0.15514 141 19 C 1S -0.01250 0.00004 -0.01153 -0.01155 0.00002 142 2S 0.04235 0.00001 0.04495 0.01700 -0.00002 143 2PX 0.01598 -0.00011 0.04405 0.01703 -0.00004 144 2PY -0.00043 -0.21123 0.00013 0.00019 0.09584 145 2PZ -0.36572 0.00076 -0.04338 0.00080 -0.00003 146 3S 0.03320 -0.00043 0.05055 0.02894 -0.00011 147 3PX -0.27557 0.00097 -0.03828 -0.01044 0.00006 148 3PY 0.00062 0.45165 -0.00024 -0.00043 -0.13072 149 3PZ 1.29107 -0.00290 0.15887 0.20084 -0.00035 150 4XX 0.04969 -0.00011 -0.01282 -0.00079 -0.00001 151 4YY -0.02526 0.00007 0.01309 0.03345 -0.00009 152 4ZZ -0.05578 0.00014 -0.00672 -0.03670 0.00010 153 4XY -0.00001 -0.01618 0.00000 -0.00003 -0.02520 154 4XZ -0.03192 0.00010 -0.01736 -0.01472 0.00002 155 4YZ 0.00002 0.00055 0.00001 0.00004 0.00611 156 20 H 1S -0.40201 0.00109 -0.09180 -0.21875 0.00054 157 2S -0.55099 0.00134 -0.05848 -0.05164 -0.00001 158 21 H 1S -0.01665 0.00017 -0.07617 -0.06296 0.00012 159 2S 0.00494 0.00024 0.06599 0.07333 -0.00007 160 22 O 1S -0.00125 -0.00388 0.00515 0.00494 -0.00862 161 2S -0.08901 0.08073 -0.05346 -0.11899 -0.04414 162 2PX -0.01826 -0.04951 -0.02236 -0.04588 -0.11194 163 2PY 0.00537 0.07572 0.00749 -0.13874 0.10036 164 2PZ -0.17021 0.08622 -0.00037 -0.05157 -0.06779 165 3S 0.25533 0.22198 0.10632 0.12972 0.58800 166 3PX -0.04837 0.14643 0.03015 -0.02232 0.20612 167 3PY -0.05178 -0.03988 0.05576 -0.01731 -0.08388 168 3PZ 0.01787 -0.21040 -0.00436 0.05305 -0.04348 169 4XX -0.03886 0.06596 0.00071 -0.03648 0.02558 170 4YY -0.01146 0.01174 -0.01602 -0.04072 -0.02546 171 4ZZ -0.02460 0.02214 -0.01629 -0.02945 -0.01942 172 4XY 0.01305 -0.03515 0.00561 0.01753 -0.00519 173 4XZ 0.02003 -0.05753 -0.01478 -0.00040 -0.03014 174 4YZ -0.02616 0.02760 0.00189 -0.00663 0.00987 175 23 O 1S -0.00122 0.00385 0.00515 0.00494 0.00859 176 2S -0.08937 -0.08013 -0.05334 -0.11872 0.04463 177 2PX -0.01803 0.04944 -0.02234 -0.04564 0.11206 178 2PY -0.00486 0.07576 -0.00748 0.13900 0.09978 179 2PZ -0.17077 -0.08534 -0.00033 -0.05138 0.06804 180 3S 0.25360 -0.22286 0.10595 0.12820 -0.58830 181 3PX -0.04962 -0.14592 0.03008 -0.02271 -0.20592 182 3PY 0.05145 -0.04001 -0.05572 0.01719 -0.08387 183 3PZ 0.01891 0.21007 -0.00445 0.05303 0.04313 184 4XX -0.03923 -0.06568 0.00074 -0.03650 -0.02539 185 4YY -0.01154 -0.01171 -0.01598 -0.04066 0.02562 186 4ZZ -0.02463 -0.02200 -0.01626 -0.02935 0.01952 187 4XY -0.01329 -0.03514 -0.00557 -0.01753 -0.00517 188 4XZ 0.02028 0.05736 -0.01480 -0.00035 0.03014 189 4YZ 0.02630 0.02752 -0.00190 0.00665 0.00986 81 82 83 84 85 V V V V V Eigenvalues -- 0.65947 0.68820 0.70221 0.72662 0.74491 1 1 C 1S -0.00395 0.00900 0.00049 -0.01501 -0.00035 2 2S 0.11088 0.00416 -0.28694 -0.17640 -0.35693 3 2PX -0.14350 -0.22366 0.07394 0.07208 0.31185 4 2PY -0.22105 -0.03585 -0.16663 -0.03688 0.40511 5 2PZ -0.08124 -0.01024 -0.25360 0.15344 0.18308 6 3S -0.89919 -0.32630 0.83596 0.70511 2.01494 7 3PX 0.39180 0.74908 -0.34083 -0.03025 -0.97988 8 3PY 1.01557 0.13607 0.47657 0.30203 -1.27415 9 3PZ -0.22681 -0.23887 0.52157 -0.06533 0.13377 10 4XX 0.03945 -0.02221 0.04064 0.00752 -0.02613 11 4YY -0.04298 -0.00873 -0.00947 -0.01592 0.05904 12 4ZZ 0.00584 0.01300 -0.04711 -0.01614 -0.01610 13 4XY 0.00666 0.00323 -0.03758 -0.01202 -0.01480 14 4XZ 0.01700 0.01974 -0.00764 0.00609 0.00714 15 4YZ 0.00842 -0.00544 -0.00228 0.00774 0.00142 16 2 C 1S -0.02403 -0.01023 0.01280 0.00825 0.00401 17 2S 0.21590 0.01320 -0.15068 -0.17277 -0.07533 18 2PX 0.08384 0.00040 -0.06717 -0.58895 -0.27634 19 2PY -0.17554 0.01244 0.23199 -0.08320 -0.13591 20 2PZ 0.20774 -0.05982 -0.01412 0.05945 -0.22570 21 3S -0.94874 -0.32974 0.33807 0.47674 -0.20893 22 3PX -0.18115 0.07829 0.55994 1.32522 0.56164 23 3PY 0.63366 0.05576 -0.48457 0.30716 0.41735 24 3PZ 0.05374 0.42175 0.15834 -0.51569 -0.02862 25 4XX 0.00012 0.00208 -0.01489 0.02128 -0.01906 26 4YY -0.03198 -0.00569 0.02518 -0.04986 0.01508 27 4ZZ 0.01357 -0.00283 -0.00641 0.01244 -0.01164 28 4XY 0.01097 -0.02186 0.01510 -0.00441 0.02593 29 4XZ 0.05937 0.02622 0.00315 -0.00534 0.01228 30 4YZ -0.01183 0.02135 0.00200 0.01393 -0.00989 31 3 C 1S 0.02400 0.01018 0.01287 0.00823 -0.00398 32 2S -0.21589 -0.01231 -0.15074 -0.17325 0.07414 33 2PX -0.08411 -0.00012 -0.06693 -0.58973 0.27516 34 2PY -0.17559 0.01360 -0.23160 0.08313 -0.13617 35 2PZ -0.20860 0.05991 -0.01360 0.05872 0.22770 36 3S 0.94921 0.32717 0.33937 0.47647 0.21092 37 3PX 0.18070 -0.08006 0.55881 1.32602 -0.55800 38 3PY 0.63537 0.05303 0.48354 -0.30694 0.41617 39 3PZ -0.05120 -0.42256 0.15655 -0.51581 0.02288 40 4XX -0.00017 -0.00196 -0.01480 0.02116 0.01918 41 4YY 0.03206 0.00548 0.02518 -0.04982 -0.01523 42 4ZZ -0.01359 0.00290 -0.00639 0.01236 0.01158 43 4XY 0.01095 -0.02177 -0.01523 0.00442 0.02597 44 4XZ -0.05938 -0.02625 0.00306 -0.00528 -0.01212 45 4YZ -0.01185 0.02137 -0.00195 -0.01398 -0.01011 46 4 C 1S 0.00395 -0.00900 0.00049 -0.01499 0.00033 47 2S -0.11123 -0.00349 -0.28706 -0.17712 0.35630 48 2PX 0.14396 0.22364 0.07441 0.07276 -0.31197 49 2PY -0.22133 -0.03613 0.16655 0.03627 0.40501 50 2PZ 0.08126 0.01125 -0.25401 0.15455 -0.18306 51 3S 0.89924 0.32504 0.83815 0.70689 -2.01399 52 3PX -0.39251 -0.74793 -0.34302 -0.03115 0.97966 53 3PY 1.01600 0.13633 -0.47472 -0.30192 -1.27372 54 3PZ 0.22796 0.23698 0.52299 -0.06802 -0.13474 55 4XX -0.03946 0.02207 0.04073 0.00739 0.02631 56 4YY 0.04290 0.00878 -0.00936 -0.01588 -0.05916 57 4ZZ -0.00577 -0.01284 -0.04716 -0.01616 0.01605 58 4XY 0.00667 0.00317 0.03760 0.01207 -0.01491 59 4XZ -0.01700 -0.01970 -0.00769 0.00607 -0.00692 60 4YZ 0.00852 -0.00548 0.00228 -0.00771 0.00113 61 5 H 1S -0.14060 0.10076 0.01260 -0.08967 0.01441 62 2S -0.38764 -0.17530 -0.08913 -0.20324 0.29068 63 6 H 1S 0.14072 -0.10110 0.01225 -0.08945 -0.01503 64 2S 0.38842 0.17496 -0.08788 -0.20463 -0.29075 65 7 C 1S 0.04794 -0.01718 0.00206 0.00040 0.00889 66 2S -0.12651 -0.06658 -0.05072 0.08154 0.02084 67 2PX 0.13502 0.42334 -0.01382 0.13912 0.29233 68 2PY 0.19582 -0.08415 0.03331 -0.00059 0.18693 69 2PZ 0.18978 0.34888 -0.11955 0.07282 0.04995 70 3S 0.50288 0.34869 -0.03284 0.34868 0.17525 71 3PX -0.29681 -0.68377 -0.12021 -0.28076 -0.51407 72 3PY -0.44253 -0.31261 0.07561 0.07526 0.01104 73 3PZ -0.28056 -0.75075 0.29398 -0.35376 -0.54419 74 4XX -0.01651 0.01180 0.00420 0.00200 -0.00639 75 4YY 0.04247 -0.01021 -0.00554 0.01338 0.02421 76 4ZZ 0.01835 -0.01508 0.00468 0.00428 0.00592 77 4XY 0.00513 0.00650 0.00815 0.00169 -0.00697 78 4XZ -0.05776 -0.00058 0.02504 -0.01220 -0.00595 79 4YZ -0.00052 -0.00255 0.04823 -0.04325 0.01852 80 8 H 1S 0.19287 -0.06075 0.03725 -0.02403 0.10160 81 2S -0.10346 0.21526 -0.22861 0.13309 0.00977 82 9 C 1S -0.04796 0.01718 0.00215 0.00039 -0.00882 83 2S 0.12624 0.06686 -0.05072 0.08160 -0.02119 84 2PX -0.13506 -0.42311 -0.01523 0.13988 -0.29263 85 2PY 0.19579 -0.08412 -0.03366 0.00027 0.18727 86 2PZ -0.18953 -0.34857 -0.12075 0.07310 -0.04940 87 3S -0.50408 -0.34798 -0.03215 0.34942 -0.17131 88 3PX 0.29663 0.68438 -0.11752 -0.28185 0.51433 89 3PY -0.44220 -0.31227 -0.07591 -0.07510 0.00924 90 3PZ 0.28077 0.74908 0.29651 -0.35552 0.54245 91 4XX 0.01648 -0.01180 0.00413 0.00198 0.00635 92 4YY -0.04251 0.01023 -0.00542 0.01337 -0.02417 93 4ZZ -0.01839 0.01507 0.00471 0.00434 -0.00583 94 4XY 0.00518 0.00651 -0.00816 -0.00167 -0.00704 95 4XZ 0.05784 0.00043 0.02505 -0.01226 0.00586 96 4YZ -0.00053 -0.00233 -0.04821 0.04320 0.01868 97 10 H 1S -0.19297 0.06058 0.03754 -0.02388 -0.10130 98 2S 0.10327 -0.21427 -0.22933 0.13327 -0.00955 99 11 H 1S 0.09467 0.12869 0.06140 -0.10107 -0.14227 100 2S 0.06794 -0.01418 0.14037 -0.04881 0.17934 101 12 H 1S -0.09463 -0.12906 0.06100 -0.10132 0.14169 102 2S -0.06728 0.01331 0.14087 -0.04821 -0.17952 103 13 C 1S -0.01878 0.01041 0.00186 -0.02449 -0.00063 104 2S 0.30498 -0.11403 -0.05947 0.09940 0.01191 105 2PX -0.32420 0.02067 0.16805 -0.09174 -0.15524 106 2PY 0.22185 -0.36829 -0.08718 -0.30758 0.06230 107 2PZ 0.23399 0.01241 0.22233 0.10647 0.05431 108 3S -1.04851 0.44194 -0.33451 -0.94795 -0.02503 109 3PX 1.12473 -0.10580 -0.27936 0.30364 0.56513 110 3PY -0.74448 1.11276 0.20527 0.71246 -0.54211 111 3PZ -0.84727 0.13816 -0.55204 -0.31606 -0.28151 112 4XX 0.01826 -0.02771 0.02107 -0.03600 0.01814 113 4YY -0.01629 0.03551 -0.02755 -0.01592 -0.00885 114 4ZZ 0.00350 -0.00764 -0.02033 0.01861 -0.01278 115 4XY -0.00293 0.00341 -0.06719 0.01659 0.00225 116 4XZ -0.01616 0.01564 0.03802 0.04073 -0.01612 117 4YZ 0.00432 0.00237 -0.03281 0.03016 -0.00453 118 14 H 1S -0.13474 0.06977 0.29532 -0.21767 -0.00773 119 2S -0.30558 0.21132 0.01027 0.11433 -0.27836 120 15 H 1S -0.11357 0.09464 -0.09641 0.00758 -0.15131 121 2S -0.30002 0.23461 -0.06117 -0.07197 -0.18972 122 16 C 1S 0.01879 -0.01041 0.00184 -0.02449 0.00052 123 2S -0.30492 0.11415 -0.05914 0.09951 -0.01191 124 2PX 0.32407 -0.02061 0.16806 -0.09264 0.15430 125 2PY 0.22178 -0.36845 0.08583 0.30749 0.06370 126 2PZ -0.23358 -0.01374 0.22212 0.10690 -0.05400 127 3S 1.04930 -0.44112 -0.33679 -0.94806 0.02132 128 3PX -1.12447 0.10515 -0.27875 0.30623 -0.56188 129 3PY -0.74477 1.11291 -0.20076 -0.71150 -0.54549 130 3PZ 0.84555 -0.13462 -0.55248 -0.31758 0.28006 131 4XX -0.01830 0.02765 0.02100 -0.03597 -0.01832 132 4YY 0.01639 -0.03548 -0.02764 -0.01589 0.00878 133 4ZZ -0.00351 0.00773 -0.02018 0.01855 0.01281 134 4XY -0.00292 0.00315 0.06718 -0.01664 0.00229 135 4XZ 0.01607 -0.01571 0.03803 0.04069 0.01630 136 4YZ 0.00437 0.00224 0.03284 -0.03015 -0.00470 137 17 H 1S 0.13475 -0.07070 0.29498 -0.21755 0.00697 138 2S 0.30552 -0.21089 0.00973 0.11369 0.27776 139 18 H 1S 0.11336 -0.09418 -0.09645 0.00713 0.15106 140 2S 0.29961 -0.23407 -0.06198 -0.07241 0.18953 141 19 C 1S 0.00000 0.00000 -0.00805 -0.00980 0.00005 142 2S -0.00008 0.00020 -0.17578 0.05910 0.00001 143 2PX 0.00000 -0.00013 0.03549 0.02054 0.00012 144 2PY -0.02572 0.15668 0.00015 -0.00011 0.04682 145 2PZ -0.00003 -0.00020 0.13605 0.09843 0.00009 146 3S 0.00021 -0.00038 0.39055 -0.09065 -0.00029 147 3PX -0.00020 0.00060 -0.34306 -0.07441 -0.00020 148 3PY -0.00613 -0.33055 -0.00049 0.00028 -0.17250 149 3PZ 0.00028 0.00056 -0.20088 -0.02313 -0.00014 150 4XX 0.00002 0.00004 -0.00915 0.02994 0.00017 151 4YY -0.00002 -0.00001 0.00406 0.01140 -0.00003 152 4ZZ -0.00001 -0.00003 -0.01045 -0.04308 -0.00006 153 4XY 0.00627 -0.01327 0.00001 0.00000 0.01781 154 4XZ -0.00002 0.00006 -0.04744 -0.00205 0.00006 155 4YZ 0.00033 0.01482 0.00003 0.00002 0.00851 156 20 H 1S -0.00013 -0.00008 -0.12338 -0.21941 -0.00007 157 2S -0.00020 -0.00039 0.10969 0.14274 0.00032 158 21 H 1S -0.00007 0.00031 -0.23684 -0.00111 0.00074 159 2S -0.00012 0.00038 -0.23373 -0.07879 -0.00070 160 22 O 1S 0.00285 -0.00806 0.01356 0.00479 0.00538 161 2S -0.07381 -0.11226 -0.04430 0.00418 0.05548 162 2PX -0.02399 -0.14171 0.19686 0.06807 0.06868 163 2PY -0.03395 0.08536 -0.15256 -0.00105 0.00230 164 2PZ 0.02824 -0.14844 0.09249 0.02189 0.02091 165 3S 0.21058 0.64577 -0.49718 -0.15827 -0.46593 166 3PX 0.01310 0.16368 -0.30090 -0.13350 -0.18191 167 3PY -0.06049 -0.13011 0.18720 -0.01664 0.11576 168 3PZ -0.02642 0.03772 0.03242 0.06047 0.12434 169 4XX -0.03081 -0.01844 -0.06107 -0.01369 0.01534 170 4YY -0.00653 -0.03782 -0.00691 0.00309 -0.00714 171 4ZZ -0.01124 -0.02583 0.00992 0.01751 0.03419 172 4XY -0.00704 0.00033 0.01207 -0.00897 0.02101 173 4XZ -0.00120 -0.00503 0.03456 -0.00436 0.02195 174 4YZ 0.01539 0.00610 -0.00543 -0.01981 -0.03993 175 23 O 1S -0.00284 0.00802 0.01358 0.00479 -0.00539 176 2S 0.07373 0.11216 -0.04387 0.00408 -0.05509 177 2PX 0.02407 0.14108 0.19737 0.06810 -0.06895 178 2PY -0.03397 0.08500 0.15281 0.00105 0.00213 179 2PZ -0.02835 0.14810 0.09301 0.02182 -0.02081 180 3S -0.21059 -0.64397 -0.49942 -0.15813 0.46528 181 3PX -0.01316 -0.16278 -0.30140 -0.13362 0.18191 182 3PY -0.06065 -0.12953 -0.18788 0.01665 0.11609 183 3PZ 0.02646 -0.03783 0.03203 0.06085 -0.12420 184 4XX 0.03078 0.01856 -0.06099 -0.01367 -0.01538 185 4YY 0.00650 0.03774 -0.00679 0.00302 0.00736 186 4ZZ 0.01124 0.02575 0.01003 0.01752 -0.03406 187 4XY -0.00701 0.00036 -0.01217 0.00896 0.02107 188 4XZ 0.00122 0.00494 0.03459 -0.00428 -0.02191 189 4YZ 0.01540 0.00615 0.00544 0.01988 -0.03985 86 87 88 89 90 V V V V V Eigenvalues -- 0.77438 0.77590 0.80107 0.81625 0.83722 1 1 C 1S 0.00513 -0.01306 -0.00827 0.01230 0.00474 2 2S 0.07123 0.12194 0.06677 0.16264 0.18950 3 2PX 0.08078 -0.00526 -0.14328 -0.25809 -0.23843 4 2PY -0.02412 -0.17901 -0.44407 -0.03635 -0.01242 5 2PZ 0.16125 0.23283 0.09856 0.02053 -0.09836 6 3S 0.03976 0.43443 -0.92695 -0.27448 -0.47428 7 3PX 0.07451 0.05866 0.57643 0.42575 0.36566 8 3PY 0.01084 0.66507 1.69079 0.04678 -0.05205 9 3PZ -0.12066 -0.35447 -0.04250 -0.16280 0.05212 10 4XX -0.01786 -0.03210 0.01429 -0.00991 0.00417 11 4YY 0.01165 0.04314 -0.07163 0.01531 0.02203 12 4ZZ 0.02116 -0.02050 0.02402 0.02576 -0.01012 13 4XY 0.01147 -0.06284 0.00622 -0.03561 -0.03148 14 4XZ -0.04530 0.03656 -0.01433 -0.02795 0.02185 15 4YZ -0.04002 0.02986 -0.01870 0.03860 0.04565 16 2 C 1S 0.01089 -0.00135 0.01672 -0.00063 0.00625 17 2S 0.09186 -0.08399 -0.12654 0.01024 -0.10594 18 2PX 0.02817 -0.08340 -0.32180 -0.02370 0.06149 19 2PY -0.22300 0.17962 0.07896 0.12057 0.24977 20 2PZ -0.47369 -0.36082 -0.18688 0.04949 -0.05395 21 3S 0.06709 0.69094 0.48103 -0.06324 0.12975 22 3PX -0.29984 0.06461 1.31921 -0.10508 -0.24111 23 3PY 0.46127 -0.78196 -0.00422 -0.28843 -0.43953 24 3PZ 1.02134 1.07597 0.05874 0.12448 0.47213 25 4XX -0.01688 -0.01429 0.03168 0.00063 0.00491 26 4YY 0.00624 0.00634 -0.03085 0.00935 0.00701 27 4ZZ 0.02842 0.02283 0.01153 -0.00725 -0.00246 28 4XY 0.00321 -0.00163 -0.01620 -0.00783 -0.00094 29 4XZ -0.02531 0.00070 -0.02041 -0.00394 0.00063 30 4YZ -0.03547 -0.03399 0.00242 -0.00094 0.00492 31 3 C 1S 0.01087 -0.00136 -0.01672 -0.00065 0.00628 32 2S 0.09248 -0.08400 0.12680 0.01044 -0.10640 33 2PX 0.02844 -0.08296 0.32176 -0.02363 0.05911 34 2PY 0.22304 -0.17908 0.07878 -0.12129 -0.25161 35 2PZ -0.47298 -0.36062 0.18649 0.04985 -0.05362 36 3S 0.06574 0.68928 -0.48171 -0.06257 0.13877 37 3PX -0.30035 0.06253 -1.31851 -0.10414 -0.22864 38 3PY -0.46173 0.77983 -0.00402 0.29050 0.44483 39 3PZ 1.02055 1.07622 -0.05723 0.12373 0.46590 40 4XX -0.01678 -0.01435 -0.03168 0.00068 0.00525 41 4YY 0.00611 0.00634 0.03079 0.00929 0.00662 42 4ZZ 0.02850 0.02281 -0.01141 -0.00715 -0.00219 43 4XY -0.00310 0.00160 -0.01626 0.00781 0.00076 44 4XZ -0.02538 0.00069 0.02041 -0.00392 0.00039 45 4YZ 0.03543 0.03393 0.00249 0.00088 -0.00500 46 4 C 1S 0.00509 -0.01303 0.00826 0.01231 0.00458 47 2S 0.07319 0.12226 -0.06708 0.16292 0.19084 48 2PX 0.07966 -0.00566 0.14346 -0.25827 -0.23822 49 2PY 0.02615 0.17957 -0.44406 0.03584 0.01070 50 2PZ 0.16083 0.23377 -0.09866 0.02005 -0.10264 51 3S 0.02953 0.42980 0.92808 -0.27489 -0.47026 52 3PX 0.07816 0.06124 -0.57643 0.42575 0.36143 53 3PY -0.01802 -0.66913 1.69059 -0.04547 0.06170 54 3PZ -0.12160 -0.35888 0.04431 -0.16164 0.06833 55 4XX -0.01773 -0.03217 -0.01425 -0.00988 0.00433 56 4YY 0.01125 0.04305 0.07159 0.01546 0.02244 57 4ZZ 0.02132 -0.02050 -0.02402 0.02566 -0.01022 58 4XY -0.01150 0.06279 0.00620 0.03564 0.03157 59 4XZ -0.04541 0.03665 0.01439 -0.02786 0.02197 60 4YZ 0.04004 -0.02975 -0.01851 -0.03864 -0.04569 61 5 H 1S 0.24993 -0.25409 0.16924 -0.06662 -0.13868 62 2S -0.22835 -0.17309 -0.64219 0.03218 0.35241 63 6 H 1S 0.24994 -0.25423 -0.16911 -0.06706 -0.14007 64 2S -0.23017 -0.17610 0.64230 0.03349 0.36454 65 7 C 1S -0.02443 -0.00727 -0.01748 0.00498 -0.00816 66 2S 0.26014 0.15410 0.02639 -0.09586 0.09772 67 2PX 0.16784 0.05062 0.07192 0.04901 -0.01218 68 2PY 0.22526 0.08933 0.22548 0.00310 0.16386 69 2PZ -0.06815 -0.17917 0.03007 0.06305 0.17777 70 3S -0.92769 -1.04174 0.72165 -0.09189 -0.75123 71 3PX -0.23709 -0.31768 -0.24907 -0.04860 0.01364 72 3PY -0.62395 -0.29693 -0.76189 -0.06268 -0.36824 73 3PZ 0.09876 0.58626 -0.72105 0.00159 -0.09952 74 4XX 0.02893 0.02149 -0.00573 0.00488 0.03058 75 4YY -0.00480 0.00627 0.03665 -0.01363 0.00246 76 4ZZ -0.01563 -0.03183 -0.02473 -0.00332 -0.01749 77 4XY -0.02317 -0.02827 -0.00234 -0.01455 -0.01638 78 4XZ 0.00724 -0.00822 0.01957 -0.00607 0.00748 79 4YZ 0.01107 0.07140 -0.00009 0.00716 0.01165 80 8 H 1S -0.12599 0.09905 -0.01206 0.07986 -0.05208 81 2S 0.21698 -0.27778 0.47092 -0.04693 0.24851 82 9 C 1S -0.02445 -0.00732 0.01743 0.00498 -0.00798 83 2S 0.25991 0.15404 -0.02610 -0.09586 0.09622 84 2PX 0.16729 0.05019 -0.07197 0.04891 -0.01014 85 2PY -0.22466 -0.08854 0.22529 -0.00260 -0.16466 86 2PZ -0.06815 -0.17891 -0.02991 0.06310 0.17643 87 3S -0.92666 -1.04090 -0.72278 -0.09313 -0.74879 88 3PX -0.23624 -0.31673 0.24911 -0.04909 0.00675 89 3PY 0.62378 0.29581 -0.76214 0.06077 0.36444 90 3PZ 0.09919 0.58499 0.72090 0.00241 -0.09473 91 4XX 0.02889 0.02143 0.00579 0.00487 0.03049 92 4YY -0.00481 0.00632 -0.03660 -0.01366 0.00255 93 4ZZ -0.01566 -0.03185 0.02460 -0.00333 -0.01763 94 4XY 0.02319 0.02829 -0.00237 0.01454 0.01635 95 4XZ 0.00728 -0.00816 -0.01954 -0.00602 0.00773 96 4YZ -0.01099 -0.07136 -0.00011 -0.00711 -0.01152 97 10 H 1S -0.12629 0.09891 0.01142 0.07970 -0.05136 98 2S 0.21728 -0.27723 -0.47060 -0.04753 0.24382 99 11 H 1S 0.12321 0.01966 0.00239 -0.02900 -0.05721 100 2S -0.25413 0.34043 -0.11369 0.16229 0.23186 101 12 H 1S 0.12384 0.01973 -0.00257 -0.02860 -0.05618 102 2S -0.25479 0.34115 0.11444 0.16064 0.22723 103 13 C 1S 0.01174 0.00944 -0.00095 -0.00946 -0.00575 104 2S 0.12260 -0.00096 0.00291 -0.09009 -0.16275 105 2PX 0.11653 0.03545 0.05213 -0.14423 -0.14002 106 2PY 0.07547 0.10666 0.24782 0.03171 0.04742 107 2PZ -0.01776 0.06495 -0.38535 -0.05124 -0.04894 108 3S 0.16462 0.15727 -0.06981 0.44536 0.68024 109 3PX -0.52338 -0.12074 -0.43100 0.35675 0.33359 110 3PY -0.06109 -0.28333 -1.12878 -0.28563 -0.38340 111 3PZ 0.18183 -0.27426 1.28782 0.04848 -0.03552 112 4XX 0.00889 -0.00258 0.05174 -0.01195 -0.00907 113 4YY 0.01120 0.00940 -0.02223 0.01219 0.00557 114 4ZZ 0.02029 0.00245 -0.02572 -0.01604 -0.01833 115 4XY 0.03916 -0.02419 -0.00035 -0.00085 -0.02328 116 4XZ -0.01475 0.00079 -0.00198 -0.02256 -0.02902 117 4YZ -0.02347 -0.00563 -0.01021 0.02477 0.02087 118 14 H 1S 0.04115 0.10056 0.19392 -0.16071 -0.10018 119 2S 0.26909 -0.00836 -0.37458 -0.21396 -0.28334 120 15 H 1S 0.11195 0.06533 -0.19442 -0.06258 -0.06592 121 2S 0.13473 -0.17728 0.55854 -0.11414 -0.20393 122 16 C 1S 0.01174 0.00943 0.00098 -0.00946 -0.00567 123 2S 0.12268 -0.00070 -0.00288 -0.09025 -0.16450 124 2PX 0.11690 0.03528 -0.05229 -0.14397 -0.13727 125 2PY -0.07532 -0.10638 0.24729 -0.03207 -0.05027 126 2PZ -0.01773 0.06472 0.38578 -0.05137 -0.04763 127 3S 0.16398 0.15639 0.06970 0.44654 0.68623 128 3PX -0.52491 -0.11995 0.43206 0.35536 0.32164 129 3PY 0.05991 0.28198 -1.12706 0.28668 0.39737 130 3PZ 0.18172 -0.27428 -1.28921 0.05005 -0.03376 131 4XX 0.00896 -0.00268 -0.05176 -0.01198 -0.00908 132 4YY 0.01112 0.00947 0.02224 0.01220 0.00529 133 4ZZ 0.02030 0.00250 0.02576 -0.01602 -0.01813 134 4XY -0.03912 0.02417 -0.00050 0.00085 0.02327 135 4XZ -0.01473 0.00081 0.00193 -0.02261 -0.02928 136 4YZ 0.02343 0.00564 -0.01035 -0.02477 -0.02098 137 17 H 1S 0.04136 0.10039 -0.19419 -0.16095 -0.10058 138 2S 0.26956 -0.00812 0.37515 -0.21369 -0.28051 139 18 H 1S 0.11221 0.06554 0.19504 -0.06228 -0.06463 140 2S 0.13502 -0.17707 -0.55938 -0.11415 -0.20874 141 19 C 1S -0.03698 0.03285 -0.00002 -0.04439 -0.01011 142 2S 0.09033 0.36750 0.00023 0.18674 0.25902 143 2PX 0.10216 -0.13150 0.00020 -0.40364 0.46625 144 2PY -0.00006 0.00017 -0.00182 0.00005 -0.00035 145 2PZ 0.28199 -0.29140 0.00043 -0.24117 0.61857 146 3S -0.09745 -0.79126 -0.00050 -0.18270 -0.41827 147 3PX -0.51180 0.79546 -0.00064 0.87819 -0.94505 148 3PY -0.00001 -0.00024 -0.06147 0.00007 0.00106 149 3PZ -0.51488 0.54705 -0.00067 0.22996 -1.56833 150 4XX -0.04807 0.01632 0.00004 -0.17688 0.04115 151 4YY -0.00647 0.08772 -0.00001 0.08526 0.07737 152 4ZZ 0.00399 -0.00017 -0.00004 0.07110 -0.08778 153 4XY 0.00003 -0.00002 -0.00576 -0.00006 -0.00008 154 4XZ -0.02916 0.04696 -0.00001 -0.00927 0.03471 155 4YZ 0.00000 0.00004 0.01288 0.00000 0.00006 156 20 H 1S -0.18352 0.16778 -0.00037 0.12879 -0.42550 157 2S 0.36795 -0.25467 0.00076 -0.42701 1.57425 158 21 H 1S -0.36628 0.26490 0.00000 -0.82225 0.20570 159 2S -0.11860 0.65256 -0.00045 1.32507 -0.97126 160 22 O 1S -0.00193 0.00520 0.00411 0.00605 0.00172 161 2S -0.07941 0.16148 0.00747 -0.16452 -0.03611 162 2PX 0.13062 -0.11902 0.01509 0.15490 -0.04780 163 2PY 0.08033 -0.13608 0.02948 -0.11732 -0.08022 164 2PZ -0.03081 0.07551 -0.00026 -0.04280 -0.06260 165 3S 0.22128 -0.26668 -0.00332 0.32499 0.21171 166 3PX -0.02102 -0.04662 -0.10984 -0.12578 0.21515 167 3PY -0.10032 -0.02753 -0.13144 0.14155 0.05971 168 3PZ 0.08936 -0.06056 0.01635 -0.04927 0.14540 169 4XX -0.00829 0.06766 -0.01152 0.02254 0.00462 170 4YY -0.01848 0.03058 0.03828 -0.09661 -0.04732 171 4ZZ -0.04042 0.05587 -0.00343 -0.06826 0.01799 172 4XY -0.00792 0.03421 -0.03142 0.03385 0.00151 173 4XZ 0.00212 -0.03927 -0.00106 -0.02769 -0.04167 174 4YZ 0.00452 -0.03862 0.00444 0.02094 -0.03137 175 23 O 1S -0.00194 0.00518 -0.00412 0.00605 0.00177 176 2S -0.07972 0.16123 -0.00734 -0.16453 -0.03557 177 2PX 0.13038 -0.11925 -0.01496 0.15478 -0.04799 178 2PY -0.08029 0.13598 0.02917 0.11742 0.08015 179 2PZ -0.03092 0.07573 0.00033 -0.04268 -0.06310 180 3S 0.22325 -0.26483 0.00333 0.32506 0.20735 181 3PX -0.02051 -0.04588 0.10990 -0.12574 0.21347 182 3PY 0.10082 0.02811 -0.13111 -0.14162 -0.06070 183 3PZ 0.08909 -0.06065 -0.01624 -0.04945 0.14548 184 4XX -0.00840 0.06763 0.01154 0.02252 0.00460 185 4YY -0.01841 0.03047 -0.03826 -0.09663 -0.04729 186 4ZZ -0.04059 0.05582 0.00351 -0.06825 0.01841 187 4XY 0.00805 -0.03408 -0.03136 -0.03380 -0.00166 188 4XZ 0.00203 -0.03936 0.00098 -0.02776 -0.04170 189 4YZ -0.00465 0.03853 0.00444 -0.02099 0.03138 91 92 93 94 95 V V V V V Eigenvalues -- 0.83793 0.84857 0.84877 0.86325 0.86490 1 1 C 1S 0.01909 -0.01214 -0.00638 0.00005 -0.01135 2 2S -0.19756 0.15264 -0.03740 -0.00579 0.22621 3 2PX -0.02738 0.14441 -0.02915 -0.05353 -0.00905 4 2PY -0.12272 0.07978 0.06501 -0.32700 0.20577 5 2PZ 0.46017 -0.04333 -0.02818 0.15494 -0.30805 6 3S -0.31229 -0.23280 -0.07565 -0.49114 -0.76650 7 3PX 0.37996 -0.09765 0.02360 0.28081 -0.08409 8 3PY 1.04190 -0.15575 0.34852 0.99514 -0.55718 9 3PZ -1.69435 0.10961 0.15535 -0.45493 0.59946 10 4XX -0.00576 -0.02870 0.03165 -0.01775 0.02245 11 4YY -0.02940 0.00909 -0.00242 -0.04162 -0.00512 12 4ZZ -0.01124 0.02019 -0.03748 0.02381 0.01459 13 4XY 0.00668 -0.00008 -0.00825 0.00883 -0.02300 14 4XZ 0.00125 0.00567 0.00852 -0.01995 0.01166 15 4YZ -0.00570 0.02727 0.00475 -0.02121 0.05342 16 2 C 1S -0.00851 -0.01050 -0.01102 0.02337 0.00764 17 2S 0.02691 -0.05838 0.00306 -0.26418 -0.00179 18 2PX 0.18803 -0.14631 -0.21422 -0.00106 0.01660 19 2PY -0.09339 -0.07510 0.30293 -0.24750 0.03457 20 2PZ -0.01979 -0.06738 0.12512 -0.06667 -0.11099 21 3S -0.45796 0.45191 1.25569 0.78676 0.49124 22 3PX -0.92959 0.18031 1.19369 -0.15194 -0.13835 23 3PY 0.11679 0.02111 -1.40445 0.26319 -0.05490 24 3PZ 0.75247 0.08451 -0.04090 0.07186 0.56114 25 4XX -0.03812 -0.01246 -0.01520 -0.05280 0.03622 26 4YY 0.03419 -0.01110 0.00128 0.08049 -0.01372 27 4ZZ -0.01408 0.01154 0.04092 -0.04452 0.00524 28 4XY -0.00651 0.00639 0.03080 -0.00705 0.03780 29 4XZ 0.02549 -0.00206 -0.00290 0.00692 -0.03318 30 4YZ -0.00592 0.00137 -0.00350 -0.04474 -0.02211 31 3 C 1S 0.00844 -0.00935 0.01201 -0.02349 0.00722 32 2S -0.02691 -0.05871 0.00306 0.26358 0.00265 33 2PX -0.18902 -0.12465 0.22757 0.00064 0.01666 34 2PY -0.09182 0.10528 0.29294 -0.24647 -0.03873 35 2PZ 0.01944 -0.07899 -0.11792 0.06786 -0.10976 36 3S 0.46161 0.32452 -1.29476 -0.79224 0.47954 37 3PX 0.93138 0.06103 -1.20484 0.15452 -0.13690 38 3PY 0.11617 -0.16154 -1.39305 0.26098 0.06164 39 3PZ -0.75359 0.08642 0.03337 -0.07958 0.56080 40 4XX 0.03815 -0.01108 0.01634 0.05223 0.03697 41 4YY -0.03439 -0.01102 -0.00009 -0.08035 -0.01497 42 4ZZ 0.01416 0.00734 -0.04177 0.04442 0.00598 43 4XY -0.00654 -0.00327 0.03126 -0.00635 -0.03785 44 4XZ -0.02552 -0.00170 0.00308 -0.00639 -0.03331 45 4YZ -0.00586 -0.00173 -0.00335 -0.04517 0.02140 46 4 C 1S -0.01917 -0.01146 0.00754 0.00006 -0.01132 47 2S 0.19574 0.15575 0.02378 0.00173 0.22582 48 2PX 0.02980 0.14668 0.01395 0.05446 -0.00814 49 2PY -0.12252 -0.07259 0.07185 -0.32357 -0.21047 50 2PZ -0.45925 -0.04000 0.03148 -0.15031 -0.30952 51 3S 0.31598 -0.22526 0.09460 0.50431 -0.75871 52 3PX -0.38409 -0.09938 -0.01318 -0.28050 -0.08878 53 3PY 1.04011 0.18802 0.33322 0.98570 0.57057 54 3PZ 1.69450 0.09232 -0.16326 0.44658 0.60341 55 4XX 0.00567 -0.03172 -0.02844 0.01723 0.02271 56 4YY 0.02919 0.00928 0.00158 0.04168 -0.00441 57 4ZZ 0.01133 0.02376 0.03529 -0.02405 0.01407 58 4XY 0.00638 -0.00073 -0.00799 0.00845 0.02313 59 4XZ -0.00129 0.00478 -0.00898 0.01987 0.01200 60 4YZ -0.00537 -0.02667 0.00714 -0.02026 -0.05374 61 5 H 1S 0.07787 -0.06586 -0.18051 0.22604 -0.19525 62 2S -1.26262 0.20094 0.04641 -0.72596 0.90231 63 6 H 1S -0.07703 -0.04766 0.18510 -0.22301 -0.19859 64 2S 1.26041 0.19417 -0.06209 0.71158 0.91114 65 7 C 1S -0.01836 0.01314 0.00820 0.02054 0.01647 66 2S 0.19481 -0.09334 0.15167 -0.21093 0.06270 67 2PX -0.12843 0.07628 0.30165 0.19367 0.23291 68 2PY -0.16681 -0.09918 -0.49955 -0.14674 -0.02022 69 2PZ 0.07517 -0.06323 -0.25785 -0.41221 -0.20461 70 3S -0.76632 -0.02428 -1.91552 -0.15499 -0.54491 71 3PX 0.30094 -0.26916 -1.41076 -0.62680 -0.34491 72 3PY -0.04429 0.14727 1.98651 0.86656 -0.19575 73 3PZ -0.08115 0.26563 1.52731 1.23682 0.58212 74 4XX 0.00908 0.01235 0.01510 -0.01398 -0.02970 75 4YY -0.01819 -0.01609 -0.07003 -0.04330 -0.00026 76 4ZZ 0.01479 -0.00092 0.02300 0.00748 0.04120 77 4XY -0.00043 -0.02254 0.01017 -0.01878 -0.03574 78 4XZ -0.01846 -0.03017 -0.00786 -0.03308 0.01062 79 4YZ 0.00774 0.01788 -0.00680 0.04316 0.06190 80 8 H 1S -0.06099 0.13357 0.15088 0.31934 0.24952 81 2S 0.22066 -0.37969 -1.37691 -1.27957 -0.46569 82 9 C 1S 0.01845 0.01231 -0.00945 -0.02078 0.01615 83 2S -0.19526 -0.10831 -0.14128 0.20992 0.06647 84 2PX 0.12946 0.04614 -0.30709 -0.19686 0.22997 85 2PY -0.16539 0.05008 -0.50752 -0.14759 0.01952 86 2PZ -0.07738 -0.03748 0.26270 0.41504 -0.19846 87 3S 0.76922 0.16581 1.90623 0.16282 -0.54793 88 3PX -0.30258 -0.12851 1.42837 0.63067 -0.33670 89 3PY -0.04652 0.04668 1.99381 0.86562 0.20411 90 3PZ 0.08415 0.11300 -1.54343 -1.24481 0.56564 91 4XX -0.00938 0.01075 -0.01626 0.01452 -0.02952 92 4YY 0.01817 -0.00915 0.07140 0.04319 0.00037 93 4ZZ -0.01461 -0.00313 -0.02283 -0.00809 0.04107 94 4XY -0.00049 0.02351 0.00779 -0.01936 0.03541 95 4XZ 0.01840 -0.02934 0.01091 0.03280 0.01112 96 4YZ 0.00766 -0.01853 -0.00500 0.04416 -0.06126 97 10 H 1S 0.06214 0.11848 -0.16357 -0.32309 0.24483 98 2S -0.22400 -0.24327 1.40745 1.28659 -0.44813 99 11 H 1S -0.05388 -0.00063 0.20728 -0.28556 -0.06478 100 2S 0.18734 -0.13149 -0.77617 0.70882 0.07072 101 12 H 1S 0.05393 -0.02156 -0.20641 0.28634 -0.06012 102 2S -0.18850 -0.05213 0.78727 -0.71088 0.05813 103 13 C 1S -0.00844 -0.00456 0.00737 0.00121 -0.01042 104 2S 0.17391 0.12952 -0.04703 0.05967 0.47119 105 2PX -0.36120 -0.32220 -0.05838 0.18940 0.20415 106 2PY -0.23905 -0.04836 0.12153 -0.11854 -0.16075 107 2PZ -0.30775 -0.51336 -0.20602 0.20147 -0.00988 108 3S -0.38420 -0.30841 0.72991 -0.00439 -0.80375 109 3PX 1.36691 0.43864 -0.03667 -0.47903 -0.44078 110 3PY 1.23529 0.12133 -0.64320 0.37605 0.24359 111 3PZ 0.50139 0.80033 1.17142 -0.81905 0.09245 112 4XX -0.00027 0.05847 -0.02382 -0.00344 -0.02250 113 4YY 0.03049 0.01312 -0.01542 0.01334 0.07247 114 4ZZ -0.01524 -0.05721 0.05892 0.00287 0.02025 115 4XY -0.00351 -0.05346 0.00052 0.01905 0.07865 116 4XZ 0.01047 0.02530 -0.06144 -0.00543 -0.00498 117 4YZ -0.01225 -0.10410 0.01035 -0.00677 -0.02522 118 14 H 1S 0.02128 0.35965 -0.15524 -0.08202 -0.33167 119 2S -0.51862 -0.77902 -0.19447 0.61502 0.74362 120 15 H 1S -0.14540 -0.44079 0.12772 -0.00071 -0.04801 121 2S 0.75067 1.05254 0.18518 -0.42480 0.26103 122 16 C 1S 0.00846 -0.00527 -0.00688 -0.00107 -0.01045 123 2S -0.17175 0.13381 0.03406 -0.06634 0.47040 124 2PX 0.36264 -0.31419 0.08943 -0.19247 0.20052 125 2PY -0.23836 0.06051 0.11590 -0.12057 0.15940 126 2PZ 0.30830 -0.48969 0.25539 -0.20231 -0.01316 127 3S 0.37690 -0.37961 -0.69504 0.01500 -0.80245 128 3PX -1.37080 0.43897 -0.00492 0.48501 -0.43173 129 3PY 1.23122 -0.18479 -0.62580 0.37823 -0.24062 130 3PZ -0.50109 0.67750 -1.24464 0.81931 0.10560 131 4XX 0.00023 0.06037 0.01790 0.00384 -0.02233 132 4YY -0.03037 0.01451 0.01411 -0.01438 0.07217 133 4ZZ 0.01545 -0.06249 -0.05297 -0.00325 0.02023 134 4XY -0.00377 0.05318 -0.00484 0.02028 -0.07841 135 4XZ -0.01018 0.03123 0.05859 0.00564 -0.00506 136 4YZ -0.01210 0.10474 -0.00004 -0.00691 0.02518 137 17 H 1S -0.02116 0.37265 0.11846 0.08758 -0.33036 138 2S 0.52223 -0.75413 0.27003 -0.62678 0.73334 139 18 H 1S 0.14598 -0.45093 -0.08334 0.00057 -0.04824 140 2S -0.74908 1.02712 -0.28851 0.42295 0.26880 141 19 C 1S 0.00011 0.00077 -0.00006 -0.00010 0.01800 142 2S -0.00105 0.00947 -0.00021 0.00274 -0.36041 143 2PX -0.00180 0.02519 -0.00077 -0.00160 0.21025 144 2PY -0.03565 -0.00004 -0.00052 -0.00986 0.00001 145 2PZ -0.00292 0.05724 -0.00213 -0.00003 -0.02408 146 3S 0.00160 -0.00710 0.00018 -0.00722 0.92965 147 3PX 0.00368 -0.15091 0.00664 0.00372 -0.52683 148 3PY 0.07791 -0.00433 -0.08860 -0.01771 -0.00018 149 3PZ 0.00741 -0.12944 0.00429 0.00228 -0.19073 150 4XX -0.00016 -0.00343 0.00016 0.00010 -0.01119 151 4YY -0.00037 0.00188 0.00007 0.00010 -0.02429 152 4ZZ 0.00049 0.00562 -0.00040 -0.00019 0.03771 153 4XY -0.00514 0.00103 0.02083 -0.01017 -0.00008 154 4XZ -0.00016 0.00046 0.00007 -0.00013 0.01089 155 4YZ -0.00281 0.00013 0.00264 0.00426 -0.00001 156 20 H 1S 0.00245 -0.00770 -0.00013 -0.00187 0.29733 157 2S -0.00758 0.08109 -0.00214 0.00153 -0.31511 158 21 H 1S -0.00043 -0.03269 0.00163 -0.00059 0.09005 159 2S 0.00395 -0.08862 0.00340 0.00488 -0.63600 160 22 O 1S -0.00504 -0.00048 0.00252 -0.00061 0.00502 161 2S -0.05780 0.01589 -0.05102 -0.06221 -0.02282 162 2PX 0.03297 -0.00477 0.02792 -0.02016 -0.01101 163 2PY -0.01716 0.00233 -0.04742 -0.00202 -0.08220 164 2PZ 0.09865 -0.00867 0.07376 -0.05336 0.06898 165 3S 0.42222 -0.02049 0.01363 0.18718 -0.07513 166 3PX 0.13375 0.03963 -0.10168 0.02501 0.04426 167 3PY -0.09516 0.01750 0.02609 -0.07561 0.23048 168 3PZ -0.01939 0.00778 -0.02520 0.06652 -0.09453 169 4XX -0.00828 0.01786 -0.03779 -0.01610 0.00340 170 4YY -0.01116 -0.00546 -0.01446 0.00186 -0.01630 171 4ZZ -0.02846 0.00223 0.00531 -0.03160 -0.00926 172 4XY -0.01905 0.00491 0.00242 -0.01805 -0.00039 173 4XZ -0.00297 0.00557 -0.01007 0.01715 0.00693 174 4YZ 0.00406 -0.00541 -0.00894 0.00910 0.01107 175 23 O 1S 0.00502 -0.00073 -0.00242 0.00052 0.00502 176 2S 0.05860 0.02065 0.04901 0.06302 -0.02187 177 2PX -0.03314 -0.00756 -0.02702 0.02006 -0.01057 178 2PY -0.01790 -0.00692 -0.04647 -0.00369 0.08208 179 2PZ -0.09783 -0.01593 -0.07260 0.05263 0.07016 180 3S -0.42461 -0.02110 -0.01131 -0.18677 -0.07758 181 3PX -0.13502 0.04967 0.09728 -0.02552 0.04401 182 3PY -0.09437 -0.01479 0.02672 -0.07136 -0.23137 183 3PZ 0.01791 0.01030 0.02447 -0.06536 -0.09574 184 4XX 0.00839 0.02148 0.03587 0.01618 0.00364 185 4YY 0.01178 -0.00407 0.01468 -0.00141 -0.01632 186 4ZZ 0.02842 0.00163 -0.00543 0.03186 -0.00879 187 4XY -0.01913 -0.00462 0.00289 -0.01810 0.00015 188 4XZ 0.00334 0.00654 0.00927 -0.01718 0.00665 189 4YZ 0.00376 0.00450 -0.00933 0.00922 -0.01092 96 97 98 99 100 V V V V V Eigenvalues -- 0.88049 0.88423 0.89238 0.89325 0.90782 1 1 C 1S 0.00482 0.00388 -0.00772 0.01176 -0.00971 2 2S 0.35240 0.19267 0.11721 -0.32885 0.26435 3 2PX 0.00376 -0.02971 0.02177 -0.14979 0.04529 4 2PY 0.13741 0.09204 0.13707 -0.22220 0.13365 5 2PZ 0.08793 -0.18116 -0.31596 0.27054 -0.08999 6 3S -0.55206 -0.42374 0.21519 0.89639 -0.45996 7 3PX -0.08416 -0.03775 -0.46724 0.36723 -0.13775 8 3PY -0.28651 -0.42010 -0.87856 0.51931 -0.34083 9 3PZ 0.01588 0.55989 1.16414 -0.56890 0.32789 10 4XX 0.06700 0.00574 0.02783 -0.02962 0.01118 11 4YY 0.00581 0.01548 0.02792 -0.00855 0.00539 12 4ZZ 0.00084 0.01071 -0.01173 0.00474 0.02351 13 4XY -0.04327 -0.00098 -0.00510 0.04321 -0.06227 14 4XZ -0.05007 -0.01141 0.00689 -0.07119 -0.01960 15 4YZ -0.00570 0.00275 0.01700 -0.04018 0.04004 16 2 C 1S -0.01700 0.00912 0.01990 0.00768 0.01143 17 2S 0.36867 0.11515 -0.26705 -0.06417 -0.03709 18 2PX -0.08762 0.21847 0.02655 0.01396 -0.06084 19 2PY 0.11330 0.19702 -0.47688 -0.09315 -0.37089 20 2PZ 0.00620 -0.24467 0.23648 -0.00227 -0.01045 21 3S -0.53711 0.75611 0.32988 0.06270 -0.00438 22 3PX 0.33848 -1.05234 0.52168 -0.38793 -0.02016 23 3PY -0.86793 -0.82208 1.43384 0.31359 0.99012 24 3PZ -0.53619 1.74838 -0.99858 0.49898 -0.00405 25 4XX -0.03042 0.01998 -0.01001 0.01644 -0.01615 26 4YY 0.02678 0.00109 0.06458 0.01115 0.04381 27 4ZZ 0.04006 0.02211 -0.07748 -0.04017 -0.04942 28 4XY -0.00567 0.01361 -0.03450 -0.01652 -0.01383 29 4XZ -0.00347 -0.03093 0.00346 -0.01026 -0.01663 30 4YZ 0.01189 -0.07118 0.01922 -0.03804 0.00919 31 3 C 1S -0.01703 -0.00926 -0.01987 0.00754 0.01147 32 2S 0.37211 -0.11029 0.26627 -0.06126 -0.03700 33 2PX -0.08551 -0.21946 -0.02598 0.01515 -0.06077 34 2PY -0.11886 0.19612 -0.47655 0.08804 0.37165 35 2PZ 0.00192 0.24532 -0.23676 -0.00542 -0.01000 36 3S -0.53042 -0.76522 -0.32990 0.06116 -0.00339 37 3PX 0.32606 1.05541 -0.52049 -0.40024 -0.02046 38 3PY 0.88751 -0.81270 1.42997 -0.29828 -0.99235 39 3PZ -0.51057 -1.75521 0.99750 0.51613 -0.00391 40 4XX -0.03001 -0.02026 0.01006 0.01663 -0.01615 41 4YY 0.02640 -0.00055 -0.06474 0.01053 0.04398 42 4ZZ 0.04077 -0.02196 0.07753 -0.03935 -0.04954 43 4XY 0.00530 0.01374 -0.03459 0.01616 0.01393 44 4XZ -0.00391 0.03086 -0.00345 -0.01038 -0.01672 45 4YZ -0.01095 -0.07115 0.01876 0.03854 -0.00905 46 4 C 1S 0.00486 -0.00375 0.00756 0.01191 -0.00973 47 2S 0.35546 -0.18931 -0.11524 -0.32876 0.26591 48 2PX 0.00352 0.02894 -0.02031 -0.15033 0.04551 49 2PY -0.13801 0.09099 0.13527 0.22270 -0.13430 50 2PZ 0.08629 0.18311 0.31266 0.27293 -0.09151 51 3S -0.56072 0.42008 -0.22116 0.89011 -0.46235 52 3PX -0.08311 0.03851 0.46405 0.37247 -0.13923 53 3PY 0.28748 -0.41795 -0.87380 -0.52555 0.34398 54 3PZ 0.02046 -0.56176 -1.15840 -0.57926 0.33264 55 4XX 0.06703 -0.00503 -0.02788 -0.02980 0.01125 56 4YY 0.00588 -0.01544 -0.02781 -0.00881 0.00561 57 4ZZ 0.00108 -0.01061 0.01167 0.00495 0.02350 58 4XY 0.04336 -0.00051 -0.00472 -0.04321 0.06232 59 4XZ -0.05027 0.01038 -0.00611 -0.07130 -0.01956 60 4YZ 0.00572 0.00304 0.01655 0.04029 -0.04015 61 5 H 1S -0.01424 -0.01528 -0.17572 0.24371 -0.18166 62 2S 0.29853 0.61900 1.05584 -1.01486 0.61878 63 6 H 1S -0.01414 0.01622 0.17305 0.24519 -0.18256 64 2S 0.30362 -0.61910 -1.04687 -1.02255 0.62397 65 7 C 1S 0.01186 0.00911 0.01007 0.00232 -0.00896 66 2S -0.06857 -0.09231 -0.15186 -0.13936 0.26747 67 2PX -0.02488 0.15431 0.00556 -0.03854 -0.23980 68 2PY -0.29381 0.23844 -0.12622 0.02303 0.15000 69 2PZ -0.24590 -0.44899 0.09927 -0.10954 0.29313 70 3S 0.97607 -0.39446 0.89098 -0.20360 -0.55830 71 3PX -0.15520 -0.59826 0.24939 0.05713 0.55250 72 3PY 1.01511 -1.34045 0.63090 -0.39490 -0.49839 73 3PZ 0.58847 2.31877 -0.76053 0.11052 -0.85120 74 4XX -0.04154 -0.02129 -0.01357 -0.01217 0.00666 75 4YY 0.03307 0.02573 -0.02215 -0.04422 0.00241 76 4ZZ -0.00852 -0.04133 0.04418 0.02191 0.03235 77 4XY 0.02365 -0.01273 0.00212 -0.06364 0.03016 78 4XZ -0.01737 0.02624 -0.01414 -0.03965 0.02856 79 4YZ 0.00858 0.02435 0.00522 0.03999 -0.04549 80 8 H 1S 0.02466 0.11132 0.01647 0.31601 -0.16549 81 2S -0.81472 -0.78593 -0.01578 -0.24656 1.04677 82 9 C 1S 0.01191 -0.00897 -0.01018 0.00225 -0.00892 83 2S -0.06848 0.09164 0.15399 -0.13845 0.26702 84 2PX -0.02297 -0.15566 -0.00586 -0.03822 -0.23948 85 2PY 0.29102 0.24110 -0.12767 -0.02561 -0.15028 86 2PZ -0.25132 0.44646 -0.09619 -0.11201 0.29261 87 3S 0.96485 0.40602 -0.89488 -0.21269 -0.55680 88 3PX -0.16411 0.59992 -0.24804 0.05354 0.55182 89 3PY -0.99941 -1.34845 0.63216 0.40858 0.50035 90 3PZ 0.61834 -2.31456 0.75448 0.12685 -0.84864 91 4XX -0.04165 0.02072 0.01390 -0.01221 0.00662 92 4YY 0.03342 -0.02551 0.02240 -0.04370 0.00227 93 4ZZ -0.00923 0.04147 -0.04426 0.02123 0.03248 94 4XY -0.02356 -0.01276 0.00158 0.06378 -0.03016 95 4XZ -0.01697 -0.02656 0.01473 -0.03931 0.02845 96 4YZ -0.00877 0.02421 0.00585 -0.04013 0.04547 97 10 H 1S 0.02583 -0.11013 -0.02007 0.31603 -0.16524 98 2S -0.82415 0.77756 0.02489 -0.24833 1.04533 99 11 H 1S -0.00026 0.03648 -0.28825 0.05380 0.35211 100 2S 0.65672 -0.44337 1.29378 -0.26526 -0.92805 101 12 H 1S 0.00241 -0.03580 0.28846 0.05632 0.35172 102 2S 0.64288 0.44898 -1.29546 -0.27863 -0.92595 103 13 C 1S 0.01785 0.00449 0.00521 -0.02055 0.00055 104 2S 0.07384 -0.19784 -0.07320 -0.12530 0.04607 105 2PX -0.01277 -0.36617 -0.10825 -0.03420 -0.04939 106 2PY 0.07453 -0.13643 0.07652 0.01981 0.06108 107 2PZ -0.04649 -0.13367 -0.37794 0.01798 0.12192 108 3S -0.53140 0.35437 -0.07815 0.78579 0.23734 109 3PX 0.21434 1.35721 0.05893 -0.06914 -0.11584 110 3PY 0.03341 1.12388 -0.73800 -0.31840 -0.06270 111 3PZ 0.06264 0.10136 1.19277 0.06507 -0.23323 112 4XX 0.02354 0.02720 0.02253 -0.02728 0.00031 113 4YY -0.01305 -0.00008 -0.00740 0.01667 0.00501 114 4ZZ 0.00672 -0.05024 -0.02676 -0.02055 0.00728 115 4XY 0.01781 -0.03289 0.01643 -0.00606 -0.03100 116 4XZ 0.01511 0.03444 0.03797 -0.02832 -0.03284 117 4YZ 0.05411 0.00779 -0.03125 -0.03617 -0.01480 118 14 H 1S 0.12304 0.26392 0.19998 -0.17364 0.06380 119 2S -0.07911 -0.89426 -0.63867 -0.05454 0.02976 120 15 H 1S 0.25493 -0.14776 -0.06380 -0.22349 -0.04652 121 2S -0.05792 0.40250 0.73646 0.05995 -0.18573 122 16 C 1S 0.01789 -0.00435 -0.00509 -0.02059 0.00060 123 2S 0.07135 0.19820 0.07379 -0.12553 0.04478 124 2PX -0.01687 0.36615 0.10855 -0.03473 -0.05027 125 2PY -0.07290 -0.13727 0.07650 -0.01823 -0.06138 126 2PZ -0.04662 0.13389 0.37856 0.02147 0.12132 127 3S -0.52495 -0.35748 0.07466 0.78773 0.23891 128 3PX 0.23004 -1.35620 -0.05916 -0.06324 -0.11308 129 3PY -0.04782 1.12348 -0.73889 0.30411 0.06274 130 3PZ 0.06093 -0.10065 -1.19558 0.05158 -0.23180 131 4XX 0.02378 -0.02701 -0.02235 -0.02733 0.00030 132 4YY -0.01301 -0.00008 0.00738 0.01672 0.00496 133 4ZZ 0.00620 0.05029 0.02679 -0.02058 0.00717 134 4XY -0.01724 -0.03309 0.01666 0.00634 0.03107 135 4XZ 0.01539 -0.03454 -0.03786 -0.02851 -0.03259 136 4YZ -0.05439 0.00711 -0.03126 0.03587 0.01482 137 17 H 1S 0.12553 -0.26342 -0.19851 -0.17434 0.06493 138 2S -0.08819 0.89398 0.63960 -0.05203 0.02647 139 18 H 1S 0.25374 0.15022 0.06416 -0.22372 -0.04631 140 2S -0.05613 -0.40392 -0.73732 0.05400 -0.18489 141 19 C 1S -0.02894 -0.00021 0.00015 -0.01619 0.01093 142 2S -0.27502 -0.00353 0.00359 -0.69111 -0.30437 143 2PX -0.00551 0.00054 -0.00108 0.22639 0.02841 144 2PY -0.00001 -0.00330 0.02109 0.00021 0.00007 145 2PZ 0.03931 0.00001 0.00018 -0.08489 -0.20098 146 3S 0.70069 0.00873 -0.00870 1.68094 0.88185 147 3PX 0.45269 0.00249 0.00036 -0.20395 0.33185 148 3PY -0.00004 0.03770 -0.08779 -0.00068 0.00000 149 3PZ -0.18277 -0.00137 0.00067 -0.04543 0.20811 150 4XX 0.04003 0.00030 -0.00008 0.00699 0.01207 151 4YY 0.02073 0.00002 0.00022 -0.04845 0.01975 152 4ZZ -0.12040 -0.00090 0.00044 -0.04696 -0.01470 153 4XY -0.00002 -0.00145 0.00506 0.00003 -0.00004 154 4XZ 0.05853 0.00043 -0.00014 0.01013 0.04252 155 4YZ 0.00013 -0.00581 0.00142 0.00000 0.00003 156 20 H 1S -0.38622 -0.00242 0.00095 -0.01302 0.15914 157 2S 0.30921 0.00129 0.00059 -0.30821 -0.45514 158 21 H 1S 0.16552 0.00178 -0.00133 0.24099 0.18254 159 2S -0.20870 -0.00336 0.00391 -0.76745 -0.15147 160 22 O 1S 0.01299 0.00110 0.00464 -0.00361 0.01198 161 2S -0.12905 0.00166 -0.00739 -0.21778 -0.06961 162 2PX 0.16634 -0.07027 -0.02348 -0.02431 0.07987 163 2PY -0.13190 -0.02073 0.00049 -0.16165 -0.24063 164 2PZ -0.15113 -0.08800 -0.03817 -0.16672 -0.01328 165 3S -0.05250 -0.02023 -0.25112 0.26559 -0.17473 166 3PX -0.22884 0.06143 -0.10497 0.10951 -0.17292 167 3PY 0.36093 0.05775 0.07948 0.15851 0.46399 168 3PZ 0.12342 0.02450 0.02462 0.15047 -0.04791 169 4XX -0.04314 0.00969 -0.00691 -0.07745 -0.01055 170 4YY -0.07704 0.00000 -0.01361 -0.05501 -0.04987 171 4ZZ 0.00428 -0.00604 0.01655 -0.08983 -0.01247 172 4XY -0.04485 0.00794 0.02233 -0.03841 -0.01337 173 4XZ -0.02633 -0.00625 0.00555 0.02366 -0.00817 174 4YZ -0.01079 0.00977 -0.00225 0.02176 -0.01621 175 23 O 1S 0.01300 -0.00094 -0.00463 -0.00367 0.01199 176 2S -0.12907 -0.00441 0.00983 -0.21770 -0.06972 177 2PX 0.16550 0.07238 0.02318 -0.02463 0.07945 178 2PY 0.13251 -0.01804 -0.00108 0.16181 0.24088 179 2PZ -0.15198 0.08520 0.04055 -0.16668 -0.01346 180 3S -0.05181 0.02057 0.24824 0.26878 -0.17501 181 3PX -0.22786 -0.06417 0.10435 0.11151 -0.17266 182 3PY -0.36173 0.05189 0.08169 -0.15789 -0.46455 183 3PZ 0.12336 -0.02222 -0.02685 0.15015 -0.04819 184 4XX -0.04309 -0.01062 0.00775 -0.07735 -0.01058 185 4YY -0.07695 -0.00131 0.01438 -0.05485 -0.04994 186 4ZZ 0.00413 0.00568 -0.01574 -0.09004 -0.01247 187 4XY 0.04487 0.00872 0.02181 0.03857 0.01332 188 4XZ -0.02642 0.00604 -0.00563 0.02357 -0.00820 189 4YZ 0.01057 0.00984 -0.00197 -0.02183 0.01615 101 102 103 104 105 V V V V V Eigenvalues -- 0.93822 0.94483 0.95440 0.96256 0.98252 1 1 C 1S -0.00240 -0.00691 -0.01186 0.01350 0.00831 2 2S -0.13436 0.00238 0.02164 0.03067 0.53165 3 2PX -0.06512 -0.06586 -0.02321 0.08640 -0.00623 4 2PY 0.01964 0.05561 0.08713 0.03885 -0.02251 5 2PZ 0.03514 -0.11115 -0.19352 0.02883 -0.16412 6 3S 0.26368 -0.32135 0.36718 -0.16623 -1.24302 7 3PX 0.14443 0.19668 0.05454 -0.67235 -0.06336 8 3PY -0.01864 -0.25566 -0.61171 -0.16660 0.03398 9 3PZ -0.04292 0.17453 0.82519 -0.02507 1.04088 10 4XX 0.00514 -0.02064 0.00682 -0.00865 0.02473 11 4YY -0.02320 -0.00898 0.01149 0.00754 0.01053 12 4ZZ 0.01496 0.01097 -0.00625 0.01790 0.04730 13 4XY 0.00491 0.03829 -0.01026 0.00349 0.00205 14 4XZ -0.02062 0.00430 0.00191 0.01722 -0.06635 15 4YZ -0.03630 0.07705 0.00970 -0.01478 -0.00923 16 2 C 1S 0.00170 -0.00519 0.00407 -0.01509 0.01754 17 2S 0.27542 -0.40054 0.00911 0.23359 0.36202 18 2PX -0.03309 -0.01981 0.01750 -0.04264 0.01390 19 2PY 0.31195 -0.24036 -0.02061 0.23435 0.10546 20 2PZ -0.10895 -0.03276 -0.13730 0.24523 -0.09278 21 3S -0.60409 1.12939 0.35098 -1.77598 -1.88572 22 3PX 0.07757 0.17368 -0.08387 0.39320 -0.08158 23 3PY -0.35729 0.50876 0.02357 -0.59365 -0.25743 24 3PZ 0.19138 -0.00374 0.90459 -1.92041 -0.21749 25 4XX 0.01046 -0.01835 -0.02617 0.06117 0.00311 26 4YY -0.04855 -0.01212 0.01847 -0.01132 0.08253 27 4ZZ 0.08519 -0.02138 0.01814 -0.06070 -0.04200 28 4XY 0.02748 0.00844 0.03515 -0.03282 -0.03331 29 4XZ -0.00717 0.03066 0.01340 0.04196 -0.00793 30 4YZ 0.00584 -0.01044 0.00732 -0.02361 -0.03144 31 3 C 1S 0.00170 -0.00524 -0.00406 0.01509 -0.01754 32 2S 0.27534 -0.40051 -0.00946 -0.23413 -0.36143 33 2PX -0.03291 -0.02001 -0.01727 0.04265 -0.01386 34 2PY -0.31200 0.23998 -0.02064 0.23475 0.10549 35 2PZ -0.10929 -0.03227 0.13752 -0.24505 0.09295 36 3S -0.60322 1.12912 -0.35135 1.77846 1.88462 37 3PX 0.07750 0.17435 0.08414 -0.39354 0.08210 38 3PY 0.35819 -0.50715 0.02352 -0.59582 -0.25729 39 3PZ 0.19178 -0.00570 -0.90499 1.91948 0.21553 40 4XX 0.01049 -0.01836 0.02617 -0.06115 -0.00315 41 4YY -0.04854 -0.01221 -0.01848 0.01128 -0.08253 42 4ZZ 0.08518 -0.02136 -0.01819 0.06069 0.04205 43 4XY -0.02743 -0.00857 0.03522 -0.03296 -0.03327 44 4XZ -0.00719 0.03071 -0.01333 -0.04195 0.00787 45 4YZ -0.00592 0.01041 0.00734 -0.02366 -0.03159 46 4 C 1S -0.00238 -0.00692 0.01185 -0.01348 -0.00829 47 2S -0.13394 0.00112 -0.02207 -0.03051 -0.53140 48 2PX -0.06521 -0.06580 0.02298 -0.08671 0.00607 49 2PY -0.01938 -0.05589 0.08711 0.03882 -0.02259 50 2PZ 0.03520 -0.11083 0.19325 -0.02894 0.16419 51 3S 0.26067 -0.31631 -0.36619 0.16486 1.24380 52 3PX 0.14496 0.19523 -0.05361 0.67254 0.06350 53 3PY 0.01651 0.25798 -0.61141 -0.16607 0.03445 54 3PZ -0.04369 0.17445 -0.82532 0.02476 -1.04060 55 4XX 0.00514 -0.02073 -0.00685 0.00864 -0.02471 56 4YY -0.02332 -0.00881 -0.01152 -0.00752 -0.01052 57 4ZZ 0.01503 0.01082 0.00623 -0.01786 -0.04723 58 4XY -0.00488 -0.03828 -0.01036 0.00345 0.00216 59 4XZ -0.02068 0.00433 -0.00188 -0.01719 0.06628 60 4YZ 0.03628 -0.07703 0.00963 -0.01491 -0.00901 61 5 H 1S 0.07740 -0.15227 -0.13107 0.16652 0.12161 62 2S -0.19868 0.47916 0.79989 0.04009 0.68366 63 6 H 1S 0.07739 -0.15176 0.13105 -0.16666 -0.12122 64 2S -0.19942 0.47869 -0.80013 -0.03985 -0.68446 65 7 C 1S -0.00510 -0.00183 0.00273 0.00027 0.01523 66 2S 0.35201 -0.19277 0.03466 -0.37534 0.54284 67 2PX 0.05241 0.20319 0.00907 -0.06549 0.04431 68 2PY 0.19739 -0.05502 0.16653 -0.22057 -0.20645 69 2PZ 0.09654 -0.18665 -0.06955 0.06695 0.15880 70 3S -0.81693 0.32651 -0.08929 0.90575 -2.26081 71 3PX -0.09554 -0.30984 -0.16427 0.52227 0.37549 72 3PY -0.34005 -0.01136 -0.93390 2.06179 1.79854 73 3PZ -0.15797 0.28582 0.55431 -1.06884 -1.17737 74 4XX 0.02568 -0.00430 0.00208 -0.01420 0.02765 75 4YY 0.03806 -0.02855 0.02275 -0.03731 -0.01568 76 4ZZ -0.02067 0.00902 -0.00558 0.00429 0.06549 77 4XY 0.01793 -0.00169 0.00530 -0.00278 -0.02670 78 4XZ 0.01524 -0.00301 0.01979 -0.01740 -0.03914 79 4YZ -0.05520 0.03655 0.00756 -0.01172 0.02533 80 8 H 1S -0.25387 0.12788 -0.05870 0.11449 0.20455 81 2S 0.63397 -0.43068 0.08072 -0.34774 0.27973 82 9 C 1S -0.00510 -0.00183 -0.00273 -0.00027 -0.01523 83 2S 0.35220 -0.19345 -0.03528 0.37517 -0.54252 84 2PX 0.05274 0.20293 -0.00904 0.06618 -0.04418 85 2PY -0.19714 0.05503 0.16664 -0.22046 -0.20618 86 2PZ 0.09617 -0.18655 0.06940 -0.06755 -0.15903 87 3S -0.81872 0.32852 0.09097 -0.90570 2.26195 88 3PX -0.09651 -0.30934 0.16507 -0.52494 -0.37700 89 3PY 0.33844 0.01076 -0.93370 2.06082 1.79627 90 3PZ -0.15664 0.28578 -0.55479 1.07126 1.17862 91 4XX 0.02572 -0.00433 -0.00209 0.01418 -0.02770 92 4YY 0.03791 -0.02847 -0.02283 0.03727 0.01569 93 4ZZ -0.02059 0.00892 0.00561 -0.00427 -0.06545 94 4XY -0.01794 0.00168 0.00540 -0.00279 -0.02691 95 4XZ 0.01518 -0.00292 -0.01978 0.01738 0.03916 96 4YZ 0.05523 -0.03654 0.00748 -0.01176 0.02551 97 10 H 1S -0.25376 0.12762 0.05904 -0.11420 -0.20492 98 2S 0.63291 -0.43074 -0.08160 0.34668 -0.27961 99 11 H 1S -0.34782 0.03927 0.00362 0.05263 -0.13379 100 2S 0.73903 -0.59466 0.02283 -0.62214 -0.15302 101 12 H 1S -0.34783 0.03942 -0.00376 -0.05279 0.13399 102 2S 0.73873 -0.59597 -0.02335 0.62181 0.15332 103 13 C 1S 0.00603 0.00740 -0.02600 -0.01224 -0.00448 104 2S -0.24839 -0.46371 0.70371 0.20213 -0.08871 105 2PX -0.11774 -0.32346 0.24318 0.03186 0.00130 106 2PY -0.02294 0.15255 -0.25696 -0.01402 -0.08130 107 2PZ -0.16761 0.16612 -0.23757 -0.04019 0.08381 108 3S 0.38894 0.87866 -1.80176 0.13060 0.34106 109 3PX 0.21682 0.55428 -0.12892 -0.54323 0.15925 110 3PY 0.01284 -0.06022 0.70873 -0.26860 0.63215 111 3PZ 0.31382 -0.22002 0.67365 -0.29103 -0.56342 112 4XX 0.01662 -0.01520 -0.00531 0.10398 0.03501 113 4YY -0.04166 -0.08286 0.04950 0.01232 0.00346 114 4ZZ -0.00659 0.02571 0.01924 -0.09059 -0.04944 115 4XY 0.02254 -0.00633 0.01979 -0.00759 -0.00185 116 4XZ 0.03718 0.04968 -0.05628 -0.01620 0.02913 117 4YZ 0.00936 0.04369 -0.00605 -0.02834 -0.00920 118 14 H 1S 0.12228 0.23308 -0.51739 0.05362 0.06748 119 2S -0.40987 -0.67518 0.93921 0.05531 -0.05104 120 15 H 1S 0.07690 0.39854 -0.37482 -0.45694 -0.16588 121 2S 0.09200 -0.72344 1.18112 0.35986 -0.00221 122 16 C 1S 0.00604 0.00734 0.02600 0.01224 0.00453 123 2S -0.24845 -0.46246 -0.70478 -0.20224 0.09022 124 2PX -0.11792 -0.32304 -0.24351 -0.03215 -0.00096 125 2PY 0.02301 -0.15269 -0.25753 -0.01413 -0.08111 126 2PZ -0.16773 0.16558 0.23748 0.04018 -0.08420 127 3S 0.38953 0.87690 1.80369 -0.13021 -0.34498 128 3PX 0.21688 0.55320 0.12926 0.54415 -0.16006 129 3PY -0.01298 0.06053 0.70953 -0.26852 0.63060 130 3PZ 0.31437 -0.21898 -0.67312 0.29139 0.56475 131 4XX 0.01665 -0.01521 0.00516 -0.10397 -0.03488 132 4YY -0.04168 -0.08270 -0.04963 -0.01231 -0.00329 133 4ZZ -0.00658 0.02568 -0.01914 0.09055 0.04940 134 4XY -0.02251 0.00632 0.01981 -0.00774 -0.00193 135 4XZ 0.03719 0.04952 0.05641 0.01615 -0.02918 136 4YZ -0.00938 -0.04373 -0.00604 -0.02853 -0.00931 137 17 H 1S 0.12248 0.23214 0.51768 -0.05366 -0.06747 138 2S -0.41040 -0.67339 -0.94027 -0.05583 0.05200 139 18 H 1S 0.07689 0.39772 0.37534 0.45733 0.16590 140 2S 0.09216 -0.72195 -1.18215 -0.35999 0.00385 141 19 C 1S 0.00436 -0.00424 0.00000 -0.00001 0.00000 142 2S -0.69640 -0.33946 0.00008 -0.00030 -0.00013 143 2PX 0.22423 0.22075 0.00006 0.00022 0.00009 144 2PY 0.00022 0.00000 0.03645 -0.08636 0.05069 145 2PZ -0.26270 0.05975 0.00021 0.00004 -0.00008 146 3S 1.84273 0.89443 -0.00025 0.00075 0.00021 147 3PX -0.32274 -0.69972 -0.00054 -0.00064 0.00005 148 3PY -0.00040 0.00014 -0.07579 0.14580 -0.13047 149 3PZ 0.46453 -0.30119 -0.00051 -0.00037 -0.00007 150 4XX -0.02789 -0.05088 -0.00001 -0.00007 0.00000 151 4YY -0.07928 -0.04017 0.00001 -0.00009 0.00002 152 4ZZ 0.05412 0.04795 0.00000 0.00010 -0.00006 153 4XY 0.00003 -0.00001 0.01010 -0.01946 -0.06350 154 4XZ -0.00327 -0.00586 -0.00003 0.00000 0.00007 155 4YZ -0.00008 -0.00008 -0.02228 0.07131 -0.07646 156 20 H 1S 0.44520 0.19985 -0.00004 0.00017 0.00016 157 2S -1.19543 -0.22543 0.00043 -0.00006 -0.00016 158 21 H 1S 0.14858 -0.05368 -0.00017 -0.00008 0.00012 159 2S -0.63769 -0.61328 -0.00022 -0.00053 -0.00017 160 22 O 1S -0.00183 -0.00267 0.00301 0.00043 0.00814 161 2S -0.06457 -0.01897 -0.04505 0.22339 0.00331 162 2PX 0.06761 -0.05508 0.00924 -0.09061 0.26177 163 2PY -0.08947 0.03321 -0.07307 0.22671 -0.07390 164 2PZ 0.06408 -0.00853 0.00359 -0.15973 0.19078 165 3S 0.03670 0.11152 -0.03178 -0.54382 -0.08901 166 3PX -0.03531 0.19394 -0.10231 0.11658 -0.46036 167 3PY 0.15872 -0.02876 0.15097 -0.28486 0.14679 168 3PZ -0.11685 -0.00151 -0.05824 0.24505 -0.29045 169 4XX -0.03437 0.02924 -0.01269 0.06212 0.04518 170 4YY 0.00275 -0.00891 -0.00872 0.03619 0.03129 171 4ZZ -0.04957 -0.03117 -0.01898 0.10221 -0.06397 172 4XY -0.02907 0.00586 0.01340 -0.00920 -0.01638 173 4XZ 0.01332 0.01546 -0.00033 0.00327 -0.00609 174 4YZ 0.03065 0.02543 -0.00355 -0.00054 0.01327 175 23 O 1S -0.00184 -0.00267 -0.00302 -0.00044 -0.00812 176 2S -0.06452 -0.01885 0.04506 -0.22339 -0.00317 177 2PX 0.06762 -0.05510 -0.00939 0.09050 -0.26138 178 2PY 0.08934 -0.03337 -0.07328 0.22652 -0.07375 179 2PZ 0.06427 -0.00871 -0.00358 0.15983 -0.19116 180 3S 0.03694 0.11076 0.03206 0.54412 0.08851 181 3PX -0.03519 0.19374 0.10261 -0.11613 0.45964 182 3PY -0.15829 0.02879 0.15145 -0.28457 0.14658 183 3PZ -0.11716 -0.00104 0.05828 -0.24518 0.29105 184 4XX -0.03435 0.02925 0.01272 -0.06206 -0.04511 185 4YY 0.00284 -0.00890 0.00876 -0.03622 -0.03134 186 4ZZ -0.04961 -0.03113 0.01894 -0.10225 0.06407 187 4XY 0.02909 -0.00588 0.01339 -0.00922 -0.01633 188 4XZ 0.01335 0.01550 0.00039 -0.00328 0.00605 189 4YZ -0.03060 -0.02536 -0.00357 -0.00053 0.01320 106 107 108 109 110 V V V V V Eigenvalues -- 1.02986 1.06445 1.08625 1.12204 1.14491 1 1 C 1S -0.00071 0.02249 -0.00827 -0.01567 0.00608 2 2S -0.32298 0.13356 -0.47957 -0.22749 -0.42801 3 2PX -0.09680 -0.08373 -0.06505 -0.09936 -0.21891 4 2PY 0.09504 -0.15238 -0.00900 0.04322 0.21931 5 2PZ 0.04276 0.13534 -0.12236 -0.06138 0.06143 6 3S 2.44031 -0.05732 1.65435 -0.17143 1.36452 7 3PX -0.65914 -0.01741 -0.15753 0.50723 0.96706 8 3PY -1.47568 0.29543 -0.71592 -0.33376 -1.03488 9 3PZ 0.75293 -0.29464 0.81057 0.04784 -1.01541 10 4XX 0.00394 0.04362 -0.07108 -0.02264 0.01045 11 4YY 0.01664 0.03626 0.00034 -0.02621 -0.00538 12 4ZZ 0.03143 -0.05182 0.03157 -0.02178 -0.02492 13 4XY 0.01080 -0.03896 0.01534 0.01106 0.00862 14 4XZ -0.08331 0.03627 0.00800 -0.00526 0.02174 15 4YZ -0.04214 -0.01400 -0.00005 -0.10961 0.06555 16 2 C 1S 0.00425 -0.01008 0.00832 0.01476 0.00244 17 2S 0.26971 -0.51459 -0.10323 0.08456 -0.42295 18 2PX -0.02043 0.05156 0.18068 0.06075 0.10694 19 2PY 0.02617 -0.00248 -0.04222 -0.11666 0.18241 20 2PZ 0.20263 0.07223 0.07856 -0.03543 -0.01145 21 3S -1.13086 1.06553 0.10974 -0.28454 -0.09556 22 3PX 0.43628 0.27838 -0.14789 -0.36179 -0.52422 23 3PY 0.25065 -0.75692 0.54807 0.06929 0.07747 24 3PZ -1.05753 -0.51759 0.02050 0.31538 -0.21212 25 4XX 0.02106 -0.12478 0.04472 -0.05044 0.06909 26 4YY 0.00359 0.05960 -0.05636 0.02822 -0.07776 27 4ZZ -0.01158 0.00327 0.00442 0.02960 -0.03276 28 4XY 0.02432 -0.03190 0.01820 0.01756 -0.05804 29 4XZ -0.02016 0.03353 -0.00111 -0.02948 0.08697 30 4YZ 0.01692 0.03224 0.01532 0.01591 -0.04270 31 3 C 1S -0.00422 -0.00999 -0.00832 0.01476 -0.00097 32 2S -0.26887 -0.51555 0.10231 0.08412 0.46454 33 2PX 0.02051 0.05254 -0.18029 0.06085 -0.10958 34 2PY 0.02668 0.00234 -0.04239 0.11693 0.18285 35 2PZ -0.20245 0.07231 -0.07795 -0.03514 0.01038 36 3S 1.12844 1.06538 -0.11215 -0.28334 -0.05683 37 3PX -0.43699 0.27748 0.14904 -0.36174 0.51519 38 3PY 0.24710 0.75567 0.55120 -0.07194 0.04849 39 3PZ 1.05739 -0.51698 -0.02378 0.31421 0.21209 40 4XX -0.02092 -0.12453 -0.04538 -0.05020 -0.06613 41 4YY -0.00368 0.05940 0.05678 0.02796 0.07979 42 4ZZ 0.01153 0.00323 -0.00445 0.02962 0.03192 43 4XY 0.02415 0.03174 0.01841 -0.01761 -0.05309 44 4XZ 0.02001 0.03373 0.00116 -0.02937 -0.08804 45 4YZ 0.01701 -0.03209 0.01528 -0.01588 -0.04189 46 4 C 1S 0.00064 0.02245 0.00834 -0.01568 -0.00633 47 2S 0.32244 0.13104 0.48019 -0.22866 0.44285 48 2PX 0.09676 -0.08406 0.06464 -0.09968 0.22264 49 2PY 0.09480 0.15246 -0.00812 -0.04356 0.22258 50 2PZ -0.04312 0.13493 0.12278 -0.06140 -0.05710 51 3S -2.43985 -0.04985 -1.65484 -0.16568 -1.37928 52 3PX 0.65949 -0.01659 0.15868 0.50703 -0.94587 53 3PY -1.47413 -0.29299 -0.71702 0.33773 -1.05319 54 3PZ -0.75352 -0.29190 -0.81282 0.04813 1.00077 55 4XX -0.00414 0.04328 0.07094 -0.02261 -0.01342 56 4YY -0.01671 0.03622 -0.00002 -0.02638 0.00897 57 4ZZ -0.03131 -0.05166 -0.03184 -0.02157 0.02262 58 4XY 0.01090 0.03881 0.01580 -0.01116 0.01213 59 4XZ 0.08337 0.03649 -0.00777 -0.00532 -0.02289 60 4YZ -0.04203 0.01399 0.00020 0.10955 0.06587 61 5 H 1S 0.40468 0.09844 0.23404 0.03081 -0.30762 62 2S 0.05365 -0.30820 0.05588 -0.00585 -0.11577 63 6 H 1S -0.40488 0.09917 -0.23386 0.03086 0.29743 64 2S -0.05334 -0.30846 -0.05772 -0.00556 0.11274 65 7 C 1S -0.00100 -0.01521 -0.00765 0.01066 -0.00939 66 2S -0.34289 -0.29183 -0.38551 0.16169 -0.11415 67 2PX -0.06528 0.22444 0.12634 0.06797 -0.01376 68 2PY 0.01499 -0.15184 0.05930 -0.09242 0.02023 69 2PZ 0.03339 -0.01527 -0.06968 -0.10475 -0.00175 70 3S 1.68122 0.86935 1.76588 -0.22520 0.56856 71 3PX 0.32722 -0.58367 -0.17951 -0.08613 0.59212 72 3PY 0.30254 0.83945 -0.93575 0.14160 -0.40894 73 3PZ -0.46344 0.46471 0.27986 0.32193 -0.98917 74 4XX -0.03703 0.02380 -0.00630 -0.03450 0.03966 75 4YY -0.00626 0.01320 0.00553 0.03825 -0.00220 76 4ZZ 0.01622 -0.07581 -0.02616 0.01261 -0.04206 77 4XY 0.01609 0.07663 0.00662 0.01016 -0.03273 78 4XZ 0.02513 -0.00666 0.03835 0.00113 -0.04416 79 4YZ -0.02210 0.00248 -0.01327 0.00629 0.03297 80 8 H 1S -0.07693 -0.35809 -0.03986 0.02825 0.35319 81 2S -0.03921 -0.48401 -0.15542 -0.23294 0.29752 82 9 C 1S 0.00103 -0.01521 0.00751 0.01062 0.00798 83 2S 0.34302 -0.29299 0.38205 0.16091 0.07798 84 2PX 0.06515 0.22503 -0.12494 0.06801 0.01399 85 2PY 0.01504 0.15192 0.06017 0.09248 0.01901 86 2PZ -0.03361 -0.01551 0.06977 -0.10487 0.00803 87 3S -1.68081 0.87441 -1.75555 -0.22005 -0.48144 88 3PX -0.32671 -0.58336 0.17734 -0.08597 -0.57995 89 3PY 0.30270 -0.83785 -0.94110 -0.13945 -0.41190 90 3PZ 0.46287 0.46332 -0.27976 0.32153 0.94297 91 4XX 0.03693 0.02402 0.00651 -0.03451 -0.03578 92 4YY 0.00625 0.01310 -0.00565 0.03824 -0.00323 93 4ZZ -0.01607 -0.07596 0.02562 0.01255 0.03880 94 4XY 0.01630 -0.07657 0.00635 -0.01023 -0.02948 95 4XZ -0.02504 -0.00665 -0.03838 0.00113 0.04294 96 4YZ -0.02208 -0.00248 -0.01313 -0.00623 0.03688 97 10 H 1S 0.07771 -0.35737 0.03799 0.02835 -0.34976 98 2S 0.03924 -0.48456 0.15226 -0.23300 -0.29254 99 11 H 1S 0.01506 0.31494 0.13657 0.17061 0.07246 100 2S -0.16781 -0.17725 0.11835 -0.15837 -0.03042 101 12 H 1S -0.01544 0.31544 -0.13499 0.17131 -0.07208 102 2S 0.16746 -0.17702 -0.11835 -0.15795 0.04099 103 13 C 1S -0.00386 -0.00177 0.00081 -0.01473 0.03176 104 2S -0.04090 0.15354 0.02895 -0.26224 0.40434 105 2PX -0.06160 0.10773 0.00037 -0.15199 0.19160 106 2PY 0.06650 -0.00468 0.01550 0.06551 0.02309 107 2PZ -0.06073 -0.18422 -0.06414 -0.13081 0.03046 108 3S 0.17449 -0.91779 -0.44957 0.99943 -1.58388 109 3PX 0.09391 0.28132 0.10563 0.26593 -1.06491 110 3PY -0.60602 0.04240 -0.34203 -0.34576 -0.14190 111 3PZ 0.15058 0.13440 0.14059 0.43925 -0.35880 112 4XX -0.00798 0.04075 -0.01054 0.02891 0.10036 113 4YY -0.00756 0.03129 -0.00326 -0.01419 0.00923 114 4ZZ 0.00214 -0.06196 0.00589 -0.05733 -0.05445 115 4XY -0.00821 -0.03758 -0.01067 0.06941 0.00838 116 4XZ -0.00873 -0.03762 -0.00196 0.00140 0.02268 117 4YZ -0.00289 0.10564 0.01357 0.05414 -0.00896 118 14 H 1S -0.04206 -0.14638 -0.02437 -0.11322 0.35456 119 2S -0.23097 0.06378 -0.08179 -0.41865 0.50266 120 15 H 1S -0.01327 -0.11917 0.02114 -0.02282 -0.03649 121 2S -0.07356 0.36459 0.03212 0.04883 0.31211 122 16 C 1S 0.00385 -0.00173 -0.00088 -0.01467 -0.03269 123 2S 0.03999 0.15408 -0.02977 -0.26151 -0.41811 124 2PX 0.06117 0.10821 0.00025 -0.15151 -0.19309 125 2PY 0.06635 0.00479 0.01540 -0.06559 0.02135 126 2PZ 0.06122 -0.18433 0.06353 -0.13112 -0.02331 127 3S -0.17167 -0.92115 0.44921 0.99563 1.65691 128 3PX -0.09353 0.27986 -0.10459 0.26363 1.04726 129 3PY -0.60581 -0.04052 -0.34132 0.34788 -0.12255 130 3PZ -0.15109 0.13511 -0.14044 0.44051 0.35507 131 4XX 0.00793 0.04077 0.01078 0.02910 -0.10134 132 4YY 0.00743 0.03150 0.00321 -0.01420 -0.01084 133 4ZZ -0.00209 -0.06214 -0.00626 -0.05743 0.05502 134 4XY -0.00840 0.03767 -0.01060 -0.06933 0.00745 135 4XZ 0.00890 -0.03742 0.00170 0.00145 -0.02618 136 4YZ -0.00273 -0.10562 0.01301 -0.05413 -0.00720 137 17 H 1S 0.04243 -0.14614 0.02341 -0.11295 -0.35721 138 2S 0.23019 0.06445 0.08177 -0.41804 -0.50228 139 18 H 1S 0.01367 -0.11885 -0.02189 -0.02272 0.03199 140 2S 0.07267 0.36474 -0.03157 0.04957 -0.33231 141 19 C 1S 0.00001 -0.01184 -0.00006 0.01935 -0.00151 142 2S 0.00038 -0.32659 -0.00150 0.36370 -0.02613 143 2PX -0.00021 0.31177 0.00119 -0.09807 0.00331 144 2PY 0.22572 0.00035 -0.04177 -0.00013 0.05798 145 2PZ 0.00032 -0.09616 0.00000 0.02536 0.00075 146 3S -0.00099 1.10264 0.00522 -0.47527 0.06952 147 3PX 0.00026 -0.41265 -0.00227 0.39825 -0.00273 148 3PY -0.96710 -0.00049 -0.18354 0.00072 -0.11366 149 3PZ -0.00097 0.19962 -0.00013 0.26261 0.00391 150 4XX 0.00010 -0.08999 -0.00024 0.16403 -0.00158 151 4YY 0.00006 0.00850 0.00004 0.00533 -0.00009 152 4ZZ -0.00007 0.01746 0.00000 -0.04556 -0.00211 153 4XY 0.02862 0.00037 -0.14351 0.00018 -0.01804 154 4XZ -0.00004 0.06469 0.00001 -0.15226 0.00133 155 4YZ -0.01159 0.00021 -0.07348 0.00003 -0.05202 156 20 H 1S -0.00029 0.20111 0.00043 -0.20666 -0.00492 157 2S 0.00102 -0.66432 -0.00183 0.26705 -0.01560 158 21 H 1S -0.00019 0.13573 0.00007 0.03390 -0.00180 159 2S 0.00023 -0.54771 -0.00259 0.33238 -0.01805 160 22 O 1S 0.00022 0.00271 -0.00779 -0.01431 -0.01529 161 2S -0.41912 0.11177 -0.05922 -0.29564 -0.19377 162 2PX 0.16324 0.12131 0.26116 -0.05385 0.08121 163 2PY -0.26613 -0.00020 0.27683 -0.14983 -0.14283 164 2PZ -0.21742 0.07234 0.30035 0.42947 0.03222 165 3S 0.53300 -0.17281 -0.09879 0.85021 0.92851 166 3PX -0.59082 -0.06559 -0.52039 0.16911 0.09364 167 3PY 0.55034 -0.06576 -0.38539 0.21742 0.21975 168 3PZ 0.48028 -0.06373 -0.37663 -0.82442 -0.10307 169 4XX -0.15607 0.04658 0.06778 -0.16024 -0.03948 170 4YY -0.08219 -0.01575 -0.08971 0.00297 -0.07079 171 4ZZ -0.15191 0.06543 -0.04694 -0.10305 -0.08155 172 4XY -0.02785 0.02864 0.02387 -0.05214 0.01211 173 4XZ 0.04902 -0.02562 0.10535 0.01877 -0.01202 174 4YZ -0.00035 0.01046 -0.00836 -0.05561 0.03034 175 23 O 1S -0.00021 0.00268 0.00780 -0.01435 0.01543 176 2S 0.41905 0.11238 0.05976 -0.29636 0.19506 177 2PX -0.16317 0.12272 -0.26116 -0.05332 -0.08100 178 2PY -0.26633 -0.00158 0.27676 0.14950 -0.15329 179 2PZ 0.21755 0.07441 -0.29862 0.42953 -0.01559 180 3S -0.53298 -0.17472 0.09818 0.85200 -0.93697 181 3PX 0.59056 -0.06780 0.52171 0.16811 -0.08232 182 3PY 0.55074 0.06837 -0.38475 -0.21690 0.23428 183 3PZ -0.48042 -0.06650 0.37412 -0.82429 0.07059 184 4XX 0.15609 0.04724 -0.06746 -0.16044 0.04261 185 4YY 0.08216 -0.01598 0.08958 0.00267 0.06620 186 4ZZ 0.15188 0.06543 0.04726 -0.10323 0.08521 187 4XY -0.02771 -0.02877 0.02365 0.05209 0.01232 188 4XZ -0.04902 -0.02521 -0.10537 0.01892 0.01203 189 4YZ -0.00027 -0.01055 -0.00827 0.05566 0.03269 111 112 113 114 115 V V V V V Eigenvalues -- 1.14720 1.19657 1.22470 1.23176 1.24548 1 1 C 1S 0.00554 -0.01710 -0.00147 -0.00500 0.02014 2 2S -0.24312 -0.28915 0.11576 -0.48756 0.42999 3 2PX -0.06303 -0.12094 0.08685 -0.21112 0.16335 4 2PY 0.06081 0.03651 0.05773 -0.06969 0.09105 5 2PZ -0.07193 0.10650 0.11482 -0.00692 0.00464 6 3S 0.20452 0.69283 0.78218 1.21622 -0.74039 7 3PX -0.32255 -0.17798 -0.64284 0.20934 -0.61460 8 3PY -0.34180 -0.21191 -0.70481 0.41883 -0.38755 9 3PZ 0.17951 0.14095 -0.15718 0.11362 0.20911 10 4XX 0.05337 -0.12054 0.00789 0.04185 0.12058 11 4YY -0.05790 -0.04273 0.01472 -0.06648 0.00170 12 4ZZ 0.03285 0.11827 0.01394 0.02961 -0.04869 13 4XY 0.07146 -0.15507 0.02613 -0.04461 -0.06090 14 4XZ 0.01751 0.03259 -0.05258 0.03914 0.04147 15 4YZ 0.00875 -0.04098 0.03397 0.04318 -0.08074 16 2 C 1S -0.02607 0.01116 -0.01785 0.00805 -0.01591 17 2S -0.73201 0.35222 -0.09196 -0.24032 -0.28782 18 2PX 0.04125 -0.02344 0.03858 0.19763 0.09459 19 2PY 0.02071 -0.08354 -0.36319 -0.09218 -0.05986 20 2PZ 0.01822 0.12981 0.05219 0.00449 -0.00231 21 3S 2.62765 -1.37048 1.52489 0.86071 0.33670 22 3PX 0.12093 0.51895 -0.49423 -0.37946 -0.85206 23 3PY -0.53091 0.61614 1.79121 0.24050 0.44416 24 3PZ 0.01099 -1.01700 -0.34790 0.47522 0.45890 25 4XX -0.05880 0.07299 0.06467 0.07556 0.01678 26 4YY -0.03151 -0.00269 -0.12849 -0.08086 -0.01374 27 4ZZ 0.01612 -0.04535 0.02161 0.01932 -0.05523 28 4XY 0.07842 0.07741 0.03551 0.03491 0.02297 29 4XZ 0.02379 -0.05346 -0.08043 0.02038 -0.05983 30 4YZ 0.01456 0.00473 -0.06077 0.02336 -0.01930 31 3 C 1S -0.02616 0.01114 0.01778 0.00857 -0.01580 32 2S -0.70540 0.35456 0.10202 -0.23673 -0.28643 33 2PX 0.03457 -0.02383 -0.04466 0.19596 0.09412 34 2PY -0.01045 0.08504 -0.36563 0.08215 0.05790 35 2PZ 0.01839 0.12999 -0.05238 0.00295 -0.00245 36 3S 2.62784 -1.37028 -1.55556 0.81890 0.32637 37 3PX 0.15075 0.51897 0.51075 -0.36284 -0.84799 38 3PY 0.53845 -0.61992 1.79825 -0.18892 -0.43332 39 3PZ 0.02481 -1.01820 0.33028 0.48480 0.46138 40 4XX -0.06285 0.07310 -0.06659 0.07357 0.01637 41 4YY -0.02671 -0.00290 0.13081 -0.07682 -0.01289 42 4ZZ 0.01797 -0.04509 -0.02184 0.01869 -0.05536 43 4XY -0.08173 -0.07713 0.03635 -0.03427 -0.02234 44 4XZ 0.01859 -0.05387 0.08028 0.02241 -0.05939 45 4YZ -0.01703 -0.00473 -0.05998 -0.02532 0.01888 46 4 C 1S 0.00517 -0.01709 0.00143 -0.00499 0.02019 47 2S -0.21712 -0.28666 -0.10565 -0.49018 0.43087 48 2PX -0.04979 -0.12041 -0.08219 -0.21287 0.16310 49 2PY -0.04790 -0.03642 0.05617 0.07171 -0.09082 50 2PZ -0.07491 0.10696 -0.11427 -0.01054 0.00440 51 3S 0.12393 0.68740 -0.81038 1.19502 -0.75065 52 3PX -0.37924 -0.17945 0.64057 0.22190 -0.60966 53 3PY 0.27961 0.20949 -0.69362 -0.43905 0.38007 54 3PZ 0.23740 0.14108 0.15229 0.12409 0.20874 55 4XX 0.05288 -0.12058 -0.01009 0.04160 0.12085 56 4YY -0.05746 -0.04276 -0.01305 -0.06671 0.00145 57 4ZZ 0.03411 0.11841 -0.01409 0.02923 -0.04883 58 4XY -0.07082 0.15493 0.02444 0.04538 0.06108 59 4XZ 0.01614 0.03228 0.05121 0.04063 0.04172 60 4YZ -0.00500 0.04083 0.03460 -0.04203 0.08108 61 5 H 1S 0.15850 0.25396 0.02036 -0.01671 0.11076 62 2S 0.06939 -0.29663 0.11230 -0.38258 0.47311 63 6 H 1S 0.17584 0.25434 -0.01993 -0.01577 0.11017 64 2S 0.07589 -0.29618 -0.10504 -0.38407 0.47232 65 7 C 1S 0.02361 -0.01639 0.01806 0.01696 0.00556 66 2S 0.60941 -0.57126 0.51568 0.31657 -0.04419 67 2PX -0.00152 0.09422 0.08323 -0.03821 0.08589 68 2PY -0.02310 -0.04821 -0.08050 0.04611 -0.00316 69 2PZ -0.10738 0.06784 -0.12530 -0.01313 -0.04310 70 3S -1.47559 2.02643 -0.47032 -1.20023 -0.36277 71 3PX -0.20365 0.07928 -0.07584 0.15522 -0.11226 72 3PY -0.03290 0.43383 -0.43794 -0.50749 -0.23072 73 3PZ 0.77862 -0.66881 0.70720 0.14016 0.27298 74 4XX -0.06304 -0.00263 -0.05598 -0.04044 -0.01718 75 4YY 0.09268 -0.08661 0.01184 0.03483 0.01680 76 4ZZ 0.05076 0.04610 0.09510 0.04312 0.01259 77 4XY 0.05997 0.01212 -0.00836 0.01791 -0.18922 78 4XZ 0.01118 0.09160 -0.00479 0.05833 -0.02013 79 4YZ 0.06955 -0.04518 -0.03254 0.05631 -0.04057 80 8 H 1S -0.05653 0.02452 -0.00135 0.14326 0.03275 81 2S -0.09217 -0.13301 -0.07269 0.23338 -0.19727 82 9 C 1S 0.02418 -0.01642 -0.01862 0.01659 0.00532 83 2S 0.61689 -0.57178 -0.52598 0.30470 -0.05009 84 2PX -0.00098 0.09463 -0.08233 -0.04067 0.08583 85 2PY 0.02445 0.04853 -0.07918 -0.04835 0.00268 86 2PZ -0.10690 0.06738 0.12601 -0.00951 -0.04250 87 3S -1.51607 2.03253 0.51271 -1.19783 -0.35081 88 3PX -0.23790 0.07687 0.07266 0.15683 -0.11552 89 3PY 0.00387 -0.43187 -0.45422 0.49080 0.22968 90 3PZ 0.83491 -0.66339 -0.71524 0.12127 0.27232 91 4XX -0.06515 -0.00283 0.05739 -0.03897 -0.01700 92 4YY 0.09265 -0.08669 -0.01316 0.03454 0.01692 93 4ZZ 0.05317 0.04628 -0.09643 0.04081 0.01168 94 4XY -0.06193 -0.01217 -0.00906 -0.01835 0.18912 95 4XZ 0.01366 0.09163 0.00352 0.05856 -0.01990 96 4YZ -0.06758 0.04550 -0.03094 -0.05726 0.04058 97 10 H 1S -0.07687 0.02268 -0.00276 0.14334 0.03115 98 2S -0.10897 -0.13544 0.06697 0.23602 -0.19918 99 11 H 1S 0.00257 -0.03173 0.55185 -0.02899 -0.12559 100 2S -0.17449 -0.03257 0.83871 -0.17985 -0.32180 101 12 H 1S -0.00232 -0.03059 -0.55000 -0.04484 -0.12941 102 2S -0.17393 -0.03078 -0.83073 -0.20368 -0.32712 103 13 C 1S 0.01514 0.02236 0.00596 0.01888 -0.04900 104 2S 0.22262 0.30287 0.00916 0.37080 -0.96941 105 2PX 0.03924 -0.03648 0.14361 -0.16875 0.13087 106 2PY -0.02889 -0.00843 -0.04997 0.06027 -0.07801 107 2PZ -0.12617 0.06871 0.00310 -0.05172 0.01273 108 3S -1.23856 -0.93552 -1.01693 -0.43070 2.19127 109 3PX 0.27133 -0.02750 -0.52602 0.21570 -0.47613 110 3PY 0.29662 0.40155 -1.11323 -0.04072 -0.22700 111 3PZ 0.05421 0.02622 -0.53177 0.21227 0.12924 112 4XX 0.02442 -0.00019 0.05993 -0.00422 -0.07368 113 4YY 0.02550 0.02769 -0.02458 0.03847 -0.07955 114 4ZZ -0.01818 0.02668 -0.03751 0.02546 -0.00737 115 4XY -0.01816 0.07281 -0.06955 0.03610 0.04795 116 4XZ 0.05338 0.07040 0.01198 0.03040 0.03747 117 4YZ 0.04159 -0.06261 0.04220 -0.04035 -0.08890 118 14 H 1S 0.03928 0.16141 0.06601 0.08017 -0.13000 119 2S 0.00314 0.14717 0.13225 -0.11127 -0.16067 120 15 H 1S 0.06353 0.12902 -0.17853 0.06837 -0.15123 121 2S 0.34165 0.18857 -0.22766 0.28131 -0.35358 122 16 C 1S 0.01324 0.02229 -0.00609 0.01859 -0.04903 123 2S 0.19834 0.30206 -0.01196 0.36859 -0.96898 124 2PX 0.02796 -0.03630 -0.13970 -0.17323 0.12992 125 2PY 0.03041 0.00860 -0.04891 -0.06174 0.07786 126 2PZ -0.12745 0.06891 -0.00143 -0.05215 0.01303 127 3S -1.14130 -0.93538 1.01131 -0.39423 2.19669 128 3PX 0.33323 -0.02699 0.52298 0.23353 -0.47321 129 3PY -0.30670 -0.39982 -1.11645 0.00866 0.21892 130 3PZ 0.07430 0.02346 0.52327 0.22937 0.13210 131 4XX 0.01845 -0.00011 -0.05920 -0.00624 -0.07399 132 4YY 0.02502 0.02746 0.02397 0.03898 -0.07954 133 4ZZ -0.01501 0.02670 0.03698 0.02683 -0.00699 134 4XY 0.01851 -0.07277 -0.06851 -0.03815 -0.04851 135 4XZ 0.05203 0.07047 -0.01307 0.02976 0.03739 136 4YZ -0.04194 0.06259 0.04062 0.04153 0.08916 137 17 H 1S 0.01853 0.16114 -0.06683 0.07698 -0.13037 138 2S -0.02592 0.14689 -0.12713 -0.11686 -0.16109 139 18 H 1S 0.06545 0.12820 0.17786 0.07340 -0.15011 140 2S 0.32254 0.18738 0.22215 0.28659 -0.35185 141 19 C 1S 0.05059 0.04544 0.00008 -0.00687 0.03631 142 2S 0.87524 0.75388 0.00085 -0.08803 0.59782 143 2PX -0.11710 0.34457 0.00174 -0.09722 -0.00353 144 2PY 0.00163 0.00002 0.00672 0.00019 -0.00003 145 2PZ -0.02268 0.02047 0.00147 -0.08708 -0.07388 146 3S -2.31799 -1.17946 0.00768 -0.36581 -1.78711 147 3PX 0.08700 -0.64149 -0.00832 0.54304 0.05120 148 3PY -0.00366 0.00109 -0.26592 -0.00377 -0.00052 149 3PZ -0.13233 -0.47375 -0.00968 0.59919 0.40835 150 4XX 0.05533 -0.03902 -0.00044 0.03676 0.01969 151 4YY -0.00197 0.12105 -0.00071 0.04947 0.02423 152 4ZZ 0.07540 0.04285 0.00222 -0.15495 -0.00894 153 4XY -0.00072 0.00015 -0.05947 -0.00113 -0.00036 154 4XZ -0.05653 0.00236 -0.00303 0.19152 0.07742 155 4YZ -0.00173 0.00007 0.00243 -0.00013 -0.00010 156 20 H 1S 0.16653 0.22333 0.00167 -0.12540 0.12350 157 2S 0.51384 0.49418 0.00167 -0.09541 0.08438 158 21 H 1S 0.05288 0.12203 -0.00261 0.16490 0.20627 159 2S 0.61123 -0.21962 -0.00433 0.23980 0.34925 160 22 O 1S -0.00465 0.01612 0.00622 0.01214 -0.00472 161 2S -0.05182 0.24907 0.14836 0.18292 0.06267 162 2PX -0.01841 0.03474 0.10805 0.34586 0.23177 163 2PY -0.18452 -0.22633 -0.00702 0.16807 -0.01154 164 2PZ -0.27930 0.00779 -0.15212 0.08259 -0.01789 165 3S 0.24160 -0.51398 -0.35478 -0.54748 0.13588 166 3PX -0.14207 -0.12251 -0.28390 -0.85153 -0.51396 167 3PY 0.25509 0.40912 0.08373 -0.32417 -0.05840 168 3PZ 0.53726 0.14913 0.40045 -0.11366 0.15750 169 4XX -0.06581 0.12318 0.06849 0.09454 -0.03355 170 4YY 0.07496 0.05738 0.04591 -0.05433 -0.00706 171 4ZZ -0.07428 0.02854 0.00232 0.13555 0.05865 172 4XY 0.00410 0.05037 -0.00598 -0.04420 -0.01191 173 4XZ 0.00232 -0.04163 -0.02754 -0.01527 -0.04833 174 4YZ 0.04640 -0.06533 0.06040 -0.07732 0.00537 175 23 O 1S -0.00369 0.01612 -0.00654 0.01205 -0.00479 176 2S -0.03961 0.24902 -0.15380 0.17953 0.06149 177 2PX -0.02377 0.03539 -0.11872 0.34243 0.23150 178 2PY 0.17661 0.22604 -0.00186 -0.16843 0.01172 179 2PZ -0.28109 0.00789 0.15042 0.08584 -0.01670 180 3S 0.18488 -0.51333 0.37018 -0.54263 0.13997 181 3PX -0.14623 -0.12412 0.30974 -0.84448 -0.51257 182 3PY -0.24333 -0.40857 0.07386 0.32619 0.05867 183 3PZ 0.54303 0.14958 -0.39875 -0.12280 0.15489 184 4XX -0.06345 0.12340 -0.07081 0.09249 -0.03435 185 4YY 0.07945 0.05727 -0.04427 -0.05534 -0.00733 186 4ZZ -0.06908 0.02838 -0.00669 0.13611 0.05870 187 4XY -0.00338 -0.05010 -0.00724 0.04424 0.01216 188 4XZ 0.00273 -0.04174 0.02822 -0.01442 -0.04834 189 4YZ -0.04436 0.06523 0.05847 0.07899 -0.00494 116 117 118 119 120 V V V V V Eigenvalues -- 1.29742 1.34487 1.37465 1.43126 1.44012 1 1 C 1S -0.02444 -0.01311 0.02070 0.00133 0.00456 2 2S -0.53300 -0.25721 0.05640 0.07708 -0.11282 3 2PX 0.01734 -0.01789 -0.03085 0.09098 -0.08594 4 2PY -0.04261 -0.01957 0.00375 0.03842 0.03136 5 2PZ -0.18599 -0.11005 -0.02826 -0.06088 -0.05841 6 3S 2.24210 0.31784 -0.82168 -0.04939 0.20169 7 3PX -0.77615 -0.05309 -0.55815 -0.35208 0.33898 8 3PY -0.96025 0.04245 1.80951 -0.13437 -0.67320 9 3PZ 1.10217 0.15968 0.26370 0.23653 0.47554 10 4XX -0.08777 -0.08379 0.17020 -0.22030 0.11403 11 4YY 0.00843 0.01411 -0.01965 0.00070 0.00499 12 4ZZ 0.07300 0.00522 -0.08932 0.22630 -0.11040 13 4XY 0.00461 -0.25629 -0.02014 -0.01836 0.04126 14 4XZ 0.03738 0.10677 -0.00145 -0.03183 0.06798 15 4YZ -0.00426 -0.11265 0.02271 0.05794 -0.06961 16 2 C 1S 0.00900 0.00535 -0.00480 -0.00932 0.00511 17 2S -0.12374 0.07052 -0.27547 -0.06053 -0.19653 18 2PX 0.08669 -0.03752 0.02106 0.02425 0.11935 19 2PY 0.07824 -0.02754 0.10110 -0.05192 0.00624 20 2PZ -0.06808 -0.02231 -0.06251 -0.02010 0.06532 21 3S -0.40853 -0.02341 1.29373 0.12247 1.06951 22 3PX -0.11516 0.01361 -0.06797 -0.47165 -0.23097 23 3PY 0.43690 -0.27445 -1.12165 0.61721 -0.46577 24 3PZ 0.32274 0.26291 1.04415 0.50580 0.14289 25 4XX -0.00028 -0.06398 -0.07027 -0.22646 0.09371 26 4YY 0.00818 0.02811 0.02985 0.00492 0.00423 27 4ZZ -0.00518 0.00085 0.06170 0.19449 -0.06567 28 4XY 0.10469 0.11337 -0.05112 -0.04206 0.09957 29 4XZ 0.00071 -0.09620 0.09694 0.01265 -0.02392 30 4YZ 0.01782 -0.00588 0.03432 0.08454 -0.00534 31 3 C 1S -0.00894 0.00551 0.00485 -0.00937 -0.00497 32 2S 0.12295 0.07268 0.27555 -0.05754 0.19660 33 2PX -0.08653 -0.03759 -0.02095 0.02291 -0.11914 34 2PY 0.07772 0.02716 0.10092 0.05249 0.00565 35 2PZ 0.06817 -0.02293 0.06265 -0.02106 -0.06499 36 3S 0.41256 -0.03424 -1.29496 0.10372 -1.07016 37 3PX 0.11640 0.01334 0.06923 -0.47072 0.23581 38 3PY 0.44171 0.27306 -1.11930 -0.63023 -0.45934 39 3PZ -0.32173 0.26564 -1.04505 0.50211 -0.14789 40 4XX 0.00030 -0.06404 0.07069 -0.22755 -0.09116 41 4YY -0.00821 0.02829 -0.02990 0.00468 -0.00435 42 4ZZ 0.00526 0.00106 -0.06202 0.19532 0.06373 43 4XY 0.10484 -0.11313 -0.05116 0.04352 0.09916 44 4XZ -0.00024 -0.09606 -0.09711 0.01310 0.02417 45 4YZ 0.01805 0.00563 0.03434 -0.08457 -0.00451 46 4 C 1S 0.02439 -0.01318 -0.02073 0.00130 -0.00456 47 2S 0.53073 -0.25797 -0.05748 0.07950 0.11155 48 2PX -0.01805 -0.01790 0.03050 0.09219 0.08454 49 2PY -0.04216 0.01991 0.00394 -0.03840 0.03208 50 2PZ 0.18527 -0.11055 0.02815 -0.05997 0.05887 51 3S -2.23781 0.31931 0.82345 -0.05452 -0.19950 52 3PX 0.77868 -0.05301 0.55837 -0.35344 -0.33408 53 3PY -0.96208 -0.04436 1.80903 0.12963 -0.67574 54 3PZ -1.10329 0.16191 -0.26183 0.22890 -0.47868 55 4XX 0.08768 -0.08417 -0.16993 -0.22215 -0.11120 56 4YY -0.00851 0.01390 0.01959 0.00075 -0.00504 57 4ZZ -0.07297 0.00574 0.08906 0.22789 0.10775 58 4XY 0.00467 0.25612 -0.02011 0.01871 0.04063 59 4XZ -0.03726 0.10693 0.00162 -0.03273 -0.06755 60 4YZ -0.00455 0.11262 0.02285 -0.05889 -0.06902 61 5 H 1S 0.19535 0.02772 -0.12710 0.05114 0.14051 62 2S 0.28850 -0.00188 -0.21894 0.16209 0.31565 63 6 H 1S -0.19630 0.02778 0.12704 0.04973 -0.14141 64 2S -0.29032 -0.00187 0.21859 0.15893 -0.31807 65 7 C 1S 0.03284 0.01441 0.01000 0.00466 0.02441 66 2S 0.61861 0.43032 0.22990 -0.04228 0.45471 67 2PX -0.19116 -0.05285 -0.01438 -0.06883 0.07335 68 2PY 0.02093 -0.07178 0.06225 0.07633 0.02324 69 2PZ 0.07650 -0.09551 -0.02912 0.01754 -0.04676 70 3S -1.77334 -0.65844 -1.95602 -0.56751 -2.27515 71 3PX 1.28876 -0.02816 -0.49810 0.21129 -0.32008 72 3PY -0.23547 0.15528 -0.08896 -0.59991 0.69883 73 3PZ -1.43495 0.41716 0.99958 -0.12320 0.93699 74 4XX -0.04734 -0.17840 0.06834 0.01982 -0.06727 75 4YY 0.01095 0.06603 0.00669 0.03016 0.00328 76 4ZZ 0.11348 0.09985 -0.06322 -0.07998 0.09325 77 4XY 0.00380 0.00431 0.01834 0.08009 -0.00898 78 4XZ -0.02608 0.05220 -0.03969 -0.14357 0.08193 79 4YZ 0.08370 -0.01901 0.01009 0.02487 0.01477 80 8 H 1S 0.55977 -0.03865 -0.06790 0.16617 -0.07236 81 2S 0.92328 -0.05432 -0.09155 0.19271 -0.19274 82 9 C 1S -0.03275 0.01435 -0.00998 0.00424 -0.02445 83 2S -0.61566 0.42944 -0.22931 -0.04970 -0.45403 84 2PX 0.19070 -0.05351 0.01446 -0.06972 -0.07262 85 2PY 0.02132 0.07178 0.06248 -0.07594 0.02380 86 2PZ -0.07685 -0.09529 0.02901 0.01800 0.04643 87 3S 1.76755 -0.65269 1.95627 -0.52635 2.27992 88 3PX -1.28871 -0.02493 0.49792 0.21728 0.31733 89 3PY -0.23828 -0.15275 -0.08919 0.61404 0.69414 90 3PZ 1.43730 0.41146 -0.99862 -0.13899 -0.93495 91 4XX 0.04704 -0.17836 -0.06879 0.02093 0.06740 92 4YY -0.01073 0.06601 -0.00658 0.03005 -0.00364 93 4ZZ -0.11325 0.09979 0.06360 -0.08142 -0.09261 94 4XY 0.00297 -0.00466 0.01845 -0.07997 -0.00773 95 4XZ 0.02614 0.05190 0.04008 -0.14482 -0.08042 96 4YZ 0.08339 0.01888 0.01013 -0.02465 0.01509 97 10 H 1S -0.56011 -0.03768 0.06751 0.16767 0.07081 98 2S -0.92283 -0.05226 0.09098 0.19623 0.19083 99 11 H 1S 0.09015 0.16039 -0.15980 -0.17219 -0.03468 100 2S 0.10964 0.03553 -0.22023 -0.27627 -0.02673 101 12 H 1S -0.08922 0.15985 0.16032 -0.17075 0.03647 102 2S -0.10834 0.03448 0.22056 -0.27406 0.02941 103 13 C 1S -0.00555 -0.01503 -0.00209 -0.01931 0.00116 104 2S -0.20148 -0.34578 -0.07003 -0.27327 0.01356 105 2PX -0.04356 0.02111 -0.08293 0.11886 0.04822 106 2PY 0.02658 -0.01459 -0.00241 -0.05490 -0.03026 107 2PZ -0.15805 -0.07898 0.01251 0.10905 0.07492 108 3S 0.22129 0.62576 0.75224 0.91266 0.13878 109 3PX 0.66189 -0.03130 0.46733 -0.49120 -0.39723 110 3PY 0.03039 -0.11582 0.72886 -0.07771 0.10926 111 3PZ 0.65825 0.18080 0.30002 -0.13227 -0.31925 112 4XX -0.07873 0.02005 -0.03959 0.19930 0.07130 113 4YY -0.01509 -0.01400 0.01428 -0.03565 -0.00843 114 4ZZ 0.06187 -0.04590 0.03984 -0.18460 -0.05266 115 4XY -0.00926 0.09317 0.05526 0.10501 0.00575 116 4XZ -0.04583 0.07844 -0.01897 0.02084 -0.01079 117 4YZ 0.01434 0.00022 -0.02119 0.20792 0.04314 118 14 H 1S -0.16697 -0.05986 -0.08248 -0.06625 0.06537 119 2S -0.31918 -0.18696 -0.10551 0.15695 0.17194 120 15 H 1S 0.12185 -0.05157 0.10317 -0.11417 -0.07912 121 2S 0.08770 0.03259 -0.01478 -0.17839 -0.06652 122 16 C 1S 0.00565 -0.01504 0.00207 -0.01925 -0.00094 123 2S 0.20340 -0.34611 0.06960 -0.27243 -0.01013 124 2PX 0.04305 0.02093 0.08268 0.11859 -0.04963 125 2PY 0.02614 0.01462 -0.00236 0.05458 -0.03085 126 2PZ 0.15754 -0.07949 -0.01292 0.10817 -0.07614 127 3S -0.22626 0.62456 -0.75165 0.90329 -0.14873 128 3PX -0.65949 -0.02740 -0.46700 -0.48720 0.40257 129 3PY 0.03082 0.11296 0.72906 0.08074 0.10849 130 3PZ -0.65835 0.18297 -0.29843 -0.13045 0.32124 131 4XX 0.07865 0.01969 0.03907 0.19869 -0.07352 132 4YY 0.01523 -0.01407 -0.01417 -0.03536 0.00877 133 4ZZ -0.06161 -0.04558 -0.03950 -0.18438 0.05478 134 4XY -0.00887 -0.09336 0.05546 -0.10450 0.00684 135 4XZ 0.04585 0.07854 0.01912 0.02151 0.01039 136 4YZ 0.01437 -0.00002 -0.02064 -0.20719 0.04538 137 17 H 1S 0.16700 -0.06041 0.08231 -0.06649 -0.06470 138 2S 0.31869 -0.18805 0.10474 0.15565 -0.17368 139 18 H 1S -0.12167 -0.05079 -0.10306 -0.11323 0.08043 140 2S -0.08654 0.03360 0.01518 -0.17716 0.06874 141 19 C 1S -0.00012 -0.03038 -0.00001 0.00971 -0.00002 142 2S -0.00209 -0.60724 -0.00013 0.11408 -0.00006 143 2PX -0.00061 -0.04895 0.00001 0.02165 -0.00022 144 2PY -0.05369 0.00024 -0.22293 0.00004 0.04010 145 2PZ 0.00000 0.00511 -0.00010 -0.02160 0.00016 146 3S 0.00375 1.60317 0.00004 -0.31427 -0.00086 147 3PX 0.00124 -0.01455 0.00033 -0.03734 0.00016 148 3PY 0.11063 0.00098 -1.23001 -0.00012 0.12002 149 3PZ 0.00018 -0.43552 -0.00048 0.08763 0.00015 150 4XX 0.00001 -0.12479 -0.00003 0.05235 -0.00032 151 4YY -0.00009 0.11808 -0.00010 0.03363 -0.00050 152 4ZZ -0.00016 -0.02303 0.00010 -0.07301 0.00072 153 4XY -0.00423 0.00008 -0.09874 0.00162 0.34784 154 4XZ 0.00022 0.13124 0.00002 0.07217 -0.00029 155 4YZ 0.02859 0.00010 0.18276 0.00209 0.38336 156 20 H 1S -0.00052 -0.09043 -0.00003 0.00818 0.00010 157 2S -0.00048 -0.04243 -0.00003 0.09264 -0.00033 158 21 H 1S -0.00042 -0.22285 0.00000 0.02641 0.00011 159 2S 0.00001 -0.26020 0.00006 -0.01611 0.00051 160 22 O 1S 0.01063 0.02162 -0.00672 0.00882 -0.00828 161 2S 0.04420 0.12648 -0.02798 0.12495 -0.15067 162 2PX -0.12168 -0.20706 0.36737 0.06703 0.01109 163 2PY 0.06274 0.05906 0.17821 -0.00908 0.03248 164 2PZ -0.14367 -0.10037 -0.31188 -0.02657 0.14451 165 3S -0.79627 -0.81077 0.06033 -0.37185 0.36607 166 3PX -0.04939 0.43803 -1.20305 -0.22515 0.03870 167 3PY 0.01442 0.09492 -0.65620 0.04500 0.00691 168 3PZ 0.24588 0.11688 0.99070 0.01321 -0.42773 169 4XX 0.04129 0.08616 -0.03479 0.21123 -0.29085 170 4YY -0.01075 -0.11469 -0.11877 -0.02376 -0.03027 171 4ZZ 0.03190 0.19957 0.11211 -0.06685 0.20071 172 4XY 0.04239 0.12339 -0.05221 -0.04114 -0.14846 173 4XZ 0.08922 0.00061 -0.05601 0.07696 -0.00880 174 4YZ -0.00089 -0.02613 0.08063 -0.13280 -0.13344 175 23 O 1S -0.01061 0.02157 0.00673 0.00884 0.00812 176 2S -0.04455 0.12531 0.02797 0.12562 0.14881 177 2PX 0.12129 -0.20694 -0.36738 0.06645 -0.01129 178 2PY 0.06159 -0.05966 0.17775 0.00968 0.03222 179 2PZ 0.14372 -0.10089 0.31203 -0.02747 -0.14422 180 3S 0.79515 -0.80895 -0.06051 -0.37200 -0.35977 181 3PX 0.04968 0.43696 1.20298 -0.22324 -0.03781 182 3PY 0.01639 -0.09323 -0.65473 -0.04563 0.00852 183 3PZ -0.24651 0.11777 -0.99132 0.01554 0.42792 184 4XX -0.04124 0.08625 0.03473 0.21419 0.28826 185 4YY 0.01029 -0.11536 0.11852 -0.02373 0.03065 186 4ZZ -0.03154 0.19926 -0.11174 -0.06937 -0.20035 187 4XY 0.04246 -0.12331 -0.05239 0.03996 -0.14858 188 4XZ -0.08886 0.00101 0.05581 0.07722 0.00787 189 4YZ -0.00076 0.02582 0.08085 0.13192 -0.13483 121 122 123 124 125 V V V V V Eigenvalues -- 1.46357 1.47634 1.48044 1.54389 1.58073 1 1 C 1S 0.01776 0.01030 0.01172 0.01100 0.01994 2 2S 0.20350 0.47214 0.16869 0.32084 0.04547 3 2PX 0.01849 0.15488 0.04749 0.13033 -0.01482 4 2PY -0.01887 0.08431 -0.04847 0.01331 0.00299 5 2PZ 0.06270 0.04323 0.09601 0.12344 0.03560 6 3S -0.65086 -1.41122 -0.35683 -0.56888 0.69413 7 3PX 0.18591 0.15851 -0.01039 -0.04844 -0.95665 8 3PY -0.16089 0.16688 0.02359 -0.13004 -0.17178 9 3PZ -0.32135 -0.28729 -0.19305 -0.22613 0.41237 10 4XX 0.11103 -0.07421 -0.16720 0.06294 0.05012 11 4YY 0.04597 -0.01041 0.07051 0.08390 0.00117 12 4ZZ -0.15830 0.05572 0.06953 -0.19057 0.04381 13 4XY 0.00788 0.00453 0.17033 0.12002 -0.03105 14 4XZ 0.04513 -0.08480 -0.10153 -0.03786 0.01140 15 4YZ -0.09170 -0.02807 0.21957 0.02620 -0.04330 16 2 C 1S -0.03861 -0.00410 -0.02063 -0.00742 -0.01575 17 2S -0.42854 0.21765 -0.20405 0.08595 -0.40562 18 2PX 0.03753 -0.02658 0.02534 0.02068 0.17062 19 2PY -0.05822 -0.12142 0.08808 -0.01786 0.01035 20 2PZ 0.04911 -0.19164 0.06704 -0.00178 -0.00529 21 3S 1.69214 -1.90986 0.68967 -0.31059 0.20054 22 3PX 0.19279 -0.58565 0.36691 -0.63037 -0.08080 23 3PY 0.36935 1.94517 -0.48753 0.47172 0.35560 24 3PZ -0.14155 0.26703 -0.47180 0.46881 -0.20832 25 4XX -0.09071 -0.04691 0.02052 -0.04888 0.12713 26 4YY 0.00840 -0.10808 0.11181 0.05340 -0.04538 27 4ZZ 0.04570 0.09280 -0.15759 -0.00761 -0.05297 28 4XY 0.09564 -0.23511 0.18151 0.10025 0.07715 29 4XZ -0.10424 0.00683 -0.13531 -0.01134 0.02439 30 4YZ 0.16463 -0.01273 0.04196 0.02838 0.10283 31 3 C 1S -0.03862 0.00316 -0.02066 -0.00744 0.01583 32 2S -0.42561 -0.22679 -0.19797 0.08503 0.40637 33 2PX 0.03743 0.02735 0.02484 0.02095 -0.17052 34 2PY 0.05959 -0.12278 -0.08511 0.01768 0.01028 35 2PZ 0.04709 0.19334 0.06226 -0.00149 0.00525 36 3S 1.66702 1.94385 0.63918 -0.31082 -0.20363 37 3PX 0.18639 0.59428 0.35219 -0.63027 0.07922 38 3PY -0.39201 1.95281 0.43944 -0.47312 0.35481 39 3PZ -0.14105 -0.27696 -0.46492 0.46746 0.21052 40 4XX -0.09087 0.04602 0.01963 -0.04875 -0.12735 41 4YY 0.00744 0.11060 0.10918 0.05331 0.04547 42 4ZZ 0.04624 -0.09565 -0.15552 -0.00762 0.05340 43 4XY -0.09299 -0.24044 -0.17581 -0.10057 0.07663 44 4XZ -0.10398 -0.01179 -0.13535 -0.01127 -0.02448 45 4YZ -0.16467 -0.01567 -0.04175 -0.02859 0.10205 46 4 C 1S 0.01790 -0.00983 0.01194 0.01098 -0.01992 47 2S 0.20935 -0.46535 0.18002 0.32038 -0.04565 48 2PX 0.02027 -0.15308 0.05134 0.13033 0.01497 49 2PY 0.01778 0.08533 0.04637 -0.01340 0.00337 50 2PZ 0.06365 -0.04045 0.09708 0.12355 -0.03533 51 3S -0.66752 1.39481 -0.39017 -0.56469 -0.69337 52 3PX 0.18814 -0.15803 -0.00692 -0.05084 0.95698 53 3PY 0.15937 0.16885 -0.02838 0.13250 -0.17223 54 3PZ -0.32584 0.28067 -0.20011 -0.22503 -0.41292 55 4XX 0.11060 0.07064 -0.16888 0.06333 -0.04916 56 4YY 0.04566 0.01260 0.07067 0.08398 -0.00105 57 4ZZ -0.15775 -0.05503 0.07038 -0.19092 -0.04474 58 4XY -0.00798 0.00083 -0.17032 -0.11996 -0.03222 59 4XZ 0.04417 0.08286 -0.10362 -0.03788 -0.01096 60 4YZ 0.09229 -0.03204 -0.21904 -0.02586 -0.04399 61 5 H 1S 0.03953 -0.01243 0.07738 0.06696 0.10848 62 2S -0.03374 0.06767 -0.09975 0.04332 0.07560 63 6 H 1S 0.03927 0.01485 0.07668 0.06712 -0.10837 64 2S -0.03339 -0.06923 -0.09822 0.04390 -0.07629 65 7 C 1S -0.00165 -0.03947 -0.00246 0.00013 -0.01758 66 2S -0.19236 -0.59524 0.05086 -0.17665 -0.53632 67 2PX -0.10282 -0.12014 0.03289 0.05538 0.06321 68 2PY 0.10849 -0.04944 -0.03898 0.07639 0.01537 69 2PZ 0.12218 0.04297 0.01769 0.20749 0.08616 70 3S -0.35847 4.11328 0.21367 -0.31326 2.03232 71 3PX 0.12241 1.09108 -0.23364 0.16457 0.40294 72 3PY -0.55573 -2.29920 0.45398 -0.51257 -1.01602 73 3PZ -0.30396 -1.88453 0.23876 -0.31719 -1.08871 74 4XX 0.03124 0.09237 -0.20247 -0.12409 0.09110 75 4YY -0.01363 0.01595 0.03542 -0.06568 0.00582 76 4ZZ -0.01625 -0.12945 0.16604 0.22296 -0.04775 77 4XY -0.26328 -0.02897 -0.18696 0.33327 -0.03742 78 4XZ 0.02025 -0.14551 0.17072 0.10016 0.10108 79 4YZ -0.04984 -0.02624 -0.00461 0.27959 0.01809 80 8 H 1S 0.10242 0.33052 -0.20305 0.04194 0.22055 81 2S 0.29801 0.70256 -0.17483 0.27125 0.33632 82 9 C 1S -0.00218 0.03940 -0.00346 0.00011 0.01757 83 2S -0.20085 0.59411 0.03567 -0.17751 0.53561 84 2PX -0.10375 0.11957 0.03001 0.05556 -0.06322 85 2PY -0.10813 -0.04945 0.04016 -0.07654 0.01507 86 2PZ 0.12259 -0.04130 0.01881 0.20757 -0.08588 87 3S -0.30450 -4.11171 0.31793 -0.30995 -2.03301 88 3PX 0.13415 -1.09303 -0.20608 0.16482 -0.40168 89 3PY 0.58222 -2.30510 -0.39712 0.51417 -1.01557 90 3PZ -0.32657 1.88481 0.19093 -0.31854 1.08689 91 4XX 0.03199 -0.09698 -0.20057 -0.12344 -0.09081 92 4YY -0.01313 -0.01506 0.03609 -0.06581 -0.00589 93 4ZZ -0.01774 0.13299 0.16298 0.22253 0.04760 94 4XY 0.26369 -0.02156 0.18727 -0.33337 -0.03740 95 4XZ 0.01891 0.14933 0.16733 0.10023 -0.10094 96 4YZ 0.05016 -0.02525 0.00529 -0.27981 0.01771 97 10 H 1S 0.10591 -0.33395 -0.19489 0.04230 -0.22018 98 2S 0.30538 -0.70329 -0.15736 0.27165 -0.33552 99 11 H 1S -0.22958 0.27419 -0.04244 -0.14356 0.03910 100 2S -0.32501 0.51741 0.14091 -0.12446 0.21265 101 12 H 1S -0.22645 -0.27747 -0.03580 -0.14352 -0.03889 102 2S -0.31915 -0.51729 0.15365 -0.12416 -0.21242 103 13 C 1S 0.04085 0.01519 0.01325 -0.01633 -0.02507 104 2S 0.58438 0.20579 -0.01602 -0.23661 -0.30224 105 2PX -0.03144 0.00753 0.10810 -0.05292 -0.07033 106 2PY 0.06283 -0.01576 -0.03184 -0.05049 0.01594 107 2PZ 0.03504 -0.11538 -0.08596 0.05849 -0.07862 108 3S -1.50789 -1.94632 -0.73363 1.02612 1.04074 109 3PX 0.19803 0.70968 0.12949 -0.27629 0.42257 110 3PY 0.33679 -0.19744 0.26748 -0.17675 0.06069 111 3PZ -0.27954 0.17728 -0.00333 0.05879 0.54344 112 4XX 0.17166 -0.06805 0.00082 -0.00390 -0.05950 113 4YY 0.04037 0.00923 0.00874 0.03979 -0.00337 114 4ZZ -0.16565 0.06183 0.00966 -0.04928 0.04429 115 4XY 0.10183 -0.03837 -0.08746 0.17342 0.00101 116 4XZ -0.03081 0.07585 -0.01438 0.10949 -0.03407 117 4YZ 0.20445 -0.04300 0.00595 0.00436 0.00797 118 14 H 1S 0.21456 -0.05087 0.00948 0.00294 -0.19077 119 2S 0.14910 -0.08289 0.04975 -0.04057 -0.34350 120 15 H 1S 0.15203 0.14539 0.05460 -0.07754 0.02212 121 2S 0.11565 0.27486 0.11833 -0.12155 0.00812 122 16 C 1S 0.04100 -0.01448 0.01363 -0.01629 0.02503 123 2S 0.58640 -0.20086 -0.01085 -0.23624 0.30182 124 2PX -0.03119 -0.00485 0.10820 -0.05307 0.07009 125 2PY -0.06274 -0.01584 0.03237 0.05034 0.01578 126 2PZ 0.03380 0.11386 -0.08880 0.05845 0.07880 127 3S -1.52913 1.91425 -0.78219 1.02477 -1.03743 128 3PX 0.20569 -0.70544 0.14788 -0.27639 -0.42331 129 3PY -0.33389 -0.20716 -0.26231 0.17729 0.06208 130 3PZ -0.27861 -0.18170 0.00118 0.05875 -0.54346 131 4XX 0.17110 0.07067 -0.00108 -0.00382 0.05983 132 4YY 0.04067 -0.00878 0.00910 0.03957 0.00334 133 4ZZ -0.16540 -0.06405 0.01127 -0.04910 -0.04468 134 4XY -0.10132 -0.03776 0.08831 -0.17356 0.00039 135 4XZ -0.02958 -0.07631 -0.01235 0.10934 0.03421 136 4YZ -0.20376 -0.04584 -0.00488 -0.00412 0.00779 137 17 H 1S 0.21399 0.05336 0.00818 0.00310 0.19081 138 2S 0.14840 0.08598 0.04747 -0.04074 0.34326 139 18 H 1S 0.15352 -0.14279 0.05826 -0.07745 -0.02232 140 2S 0.11837 -0.27153 0.12522 -0.12154 -0.00853 141 19 C 1S -0.01856 -0.00029 -0.01833 -0.01119 0.00002 142 2S -0.24095 -0.00372 -0.22860 -0.10001 0.00031 143 2PX -0.02430 -0.00033 -0.02194 -0.00734 0.00004 144 2PY -0.00007 -0.02335 0.00043 -0.00018 0.15032 145 2PZ -0.02466 -0.00073 -0.04448 -0.03856 0.00007 146 3S 0.82142 0.01346 0.82322 0.45575 -0.00100 147 3PX 0.18349 0.00402 0.27568 0.26555 0.00001 148 3PY -0.00016 -0.07052 0.00132 -0.00048 0.26743 149 3PZ -0.01399 0.00243 0.20568 0.13919 0.00054 150 4XX -0.05800 0.00033 0.05614 -0.04559 -0.00016 151 4YY 0.02261 0.00036 0.02075 0.05048 0.00005 152 4ZZ 0.02413 -0.00078 -0.08381 -0.01710 0.00005 153 4XY -0.00105 0.16861 -0.00191 0.00010 0.04383 154 4XZ -0.01212 0.00060 0.03799 0.00676 0.00003 155 4YZ -0.00122 0.22679 -0.00265 0.00030 0.03130 156 20 H 1S -0.07313 -0.00168 -0.11630 -0.09065 0.00003 157 2S -0.18020 -0.00351 -0.22839 -0.13917 -0.00010 158 21 H 1S -0.04659 -0.00070 -0.03962 0.02951 0.00026 159 2S -0.00256 -0.00013 -0.00477 0.08091 0.00021 160 22 O 1S -0.00976 -0.01631 -0.00055 -0.00093 0.04376 161 2S -0.10258 -0.25089 0.00143 0.03093 0.87047 162 2PX -0.04948 0.00724 -0.01817 0.01947 0.11821 163 2PY -0.03025 0.05399 -0.01193 -0.01448 -0.17908 164 2PZ 0.03352 0.04855 0.07336 0.03334 0.00743 165 3S 0.36772 0.83897 -0.02459 0.01116 -2.27263 166 3PX 0.35422 0.08339 0.11500 0.10444 -0.40771 167 3PY 0.07891 -0.18117 0.06214 0.07289 0.57666 168 3PZ -0.15839 -0.20606 -0.28968 -0.14711 0.11562 169 4XX -0.14677 -0.09081 0.15099 -0.05968 0.17300 170 4YY -0.02567 -0.09976 -0.03803 0.01174 0.34427 171 4ZZ 0.07525 -0.01016 -0.11434 0.06069 0.10597 172 4XY 0.05190 -0.15384 -0.03071 0.04616 -0.10510 173 4XZ -0.06025 0.04214 0.07980 -0.06264 -0.22322 174 4YZ 0.08051 -0.14465 -0.11471 0.05912 -0.06701 175 23 O 1S -0.00989 0.01623 -0.00095 -0.00083 -0.04380 176 2S -0.10425 0.25021 -0.00471 0.03265 -0.87047 177 2PX -0.04932 -0.00805 -0.01781 0.01950 -0.11768 178 2PY 0.03001 0.05472 0.01043 0.01489 -0.17909 179 2PZ 0.03450 -0.04649 0.07425 0.03345 -0.00761 180 3S 0.37512 -0.83674 -0.00410 0.00625 2.27343 181 3PX 0.35557 -0.07738 0.11613 0.10424 0.40668 182 3PY -0.07782 -0.18399 -0.05688 -0.07434 0.57745 183 3PZ -0.16159 0.19742 -0.29370 -0.14694 -0.11517 184 4XX -0.14783 0.09351 0.14894 -0.05940 -0.17326 185 4YY -0.02607 0.09849 -0.04085 0.01256 -0.34412 186 4ZZ 0.07531 0.00803 -0.11439 0.06086 -0.10596 187 4XY -0.05011 -0.15356 0.03432 -0.04640 -0.10549 188 4XZ -0.06022 -0.04077 0.08066 -0.06315 0.22293 189 4YZ -0.07903 -0.14222 0.11815 -0.05947 -0.06763 126 127 128 129 130 V V V V V Eigenvalues -- 1.63309 1.65280 1.65750 1.71055 1.72673 1 1 C 1S -0.02901 -0.01224 0.04938 0.02593 0.02305 2 2S -0.18048 -0.37978 0.63717 0.27041 0.12293 3 2PX -0.05030 -0.16011 0.00292 0.01487 0.00143 4 2PY -0.12493 0.00088 0.07991 -0.06472 0.09285 5 2PZ 0.02928 -0.10132 0.04750 0.03401 0.01977 6 3S 0.25561 1.40233 -2.15253 -1.05725 -0.86211 7 3PX 0.62985 -0.05067 0.04797 0.26779 -0.01504 8 3PY 1.40951 -0.36378 -0.94596 -0.24718 -0.67086 9 3PZ -0.48299 0.18862 -0.44929 -0.20281 0.07428 10 4XX -0.13999 -0.20848 -0.12512 0.00386 0.05176 11 4YY 0.00279 -0.01079 0.02839 -0.03249 0.00594 12 4ZZ 0.06458 0.26029 0.11471 0.08841 -0.00688 13 4XY -0.13193 0.00627 -0.11803 0.12676 0.26558 14 4XZ -0.14306 -0.02761 0.00277 0.17501 0.15400 15 4YZ 0.09052 0.08471 -0.18785 0.09280 0.05894 16 2 C 1S 0.03770 -0.00225 -0.07579 -0.00666 0.00887 17 2S 0.55701 -0.16049 -0.82169 -0.09160 -0.08589 18 2PX -0.03015 0.01878 0.06145 -0.02536 -0.05357 19 2PY 0.01346 0.00447 -0.03531 0.10093 0.00117 20 2PZ -0.05000 0.10227 0.08836 -0.02781 0.06062 21 3S -2.69436 1.97696 2.81073 0.31978 0.15121 22 3PX 0.23243 0.29354 -0.27674 0.05231 -0.21615 23 3PY 0.59763 -1.22511 0.35556 -0.76299 -0.28815 24 3PZ 0.05829 -0.09156 -0.74142 -0.00451 -0.00026 25 4XX 0.11762 -0.09977 0.03437 0.01620 0.05317 26 4YY 0.08112 0.00612 -0.04935 -0.00180 -0.09164 27 4ZZ -0.20844 0.13940 -0.06743 0.00029 0.10075 28 4XY 0.10026 -0.04934 -0.14295 0.10149 -0.05384 29 4XZ -0.19307 0.17008 0.03291 0.07150 0.05226 30 4YZ -0.03241 -0.02915 -0.13366 -0.11171 0.14210 31 3 C 1S -0.03800 0.00219 -0.07558 -0.00673 0.00864 32 2S -0.56021 0.15987 -0.81924 -0.09230 -0.08903 33 2PX 0.03011 -0.01849 0.06118 -0.02498 -0.05377 34 2PY 0.01324 0.00475 0.03506 -0.10069 -0.00178 35 2PZ 0.05030 -0.10223 0.08836 -0.02792 0.06119 36 3S 2.70604 -1.97553 2.80373 0.32476 0.16112 37 3PX -0.23249 -0.29302 -0.27458 0.05222 -0.21824 38 3PY 0.59920 -1.22777 -0.35310 0.76336 0.29269 39 3PZ -0.05944 0.08932 -0.74031 -0.00452 0.00336 40 4XX -0.11781 0.09988 0.03427 0.01592 0.05257 41 4YY -0.08100 -0.00641 -0.04898 -0.00215 -0.09166 42 4ZZ 0.20790 -0.13939 -0.06760 0.00081 0.10096 43 4XY 0.10078 -0.04881 0.14275 -0.10130 0.05380 44 4XZ 0.19274 -0.16977 0.03261 0.07137 0.05210 45 4YZ -0.03184 -0.02873 0.13396 0.11149 -0.14198 46 4 C 1S 0.02905 0.01228 0.04920 0.02585 0.02311 47 2S 0.18145 0.37965 0.63612 0.26905 0.12372 48 2PX 0.05043 0.15989 0.00291 0.01468 0.00197 49 2PY -0.12538 0.00062 -0.07942 0.06462 -0.09290 50 2PZ -0.02915 0.10123 0.04743 0.03404 0.01937 51 3S -0.25908 -1.40482 -2.15199 -1.05027 -0.86057 52 3PX -0.63098 0.05047 0.05184 0.26708 -0.02283 53 3PY 1.41143 -0.36154 0.94048 0.25171 0.67384 54 3PZ 0.48351 -0.18876 -0.45071 -0.20202 0.07925 55 4XX 0.13934 0.20844 -0.12612 0.00395 0.05183 56 4YY -0.00287 0.01052 0.02801 -0.03230 0.00612 57 4ZZ -0.06404 -0.25982 0.11570 0.08820 -0.00698 58 4XY -0.13096 0.00662 0.11858 -0.12724 -0.26556 59 4XZ 0.14226 0.02803 0.00234 0.17500 0.15371 60 4YZ 0.09113 0.08475 0.18745 -0.09296 -0.05850 61 5 H 1S -0.35006 -0.11325 0.20038 0.16728 0.21245 62 2S -0.69363 -0.00057 0.30581 0.14938 0.31862 63 6 H 1S 0.35044 0.11407 0.19901 0.16727 0.21360 64 2S 0.69453 0.00140 0.30322 0.15012 0.32161 65 7 C 1S -0.01511 0.02553 -0.00460 -0.00743 0.01019 66 2S -0.29050 0.51524 -0.02725 -0.06382 0.10041 67 2PX 0.03197 0.01962 -0.04093 -0.08794 -0.02892 68 2PY 0.01191 -0.02399 0.04869 -0.07001 0.04389 69 2PZ 0.07253 -0.11101 0.08036 0.09062 -0.05390 70 3S 1.75919 -3.05321 -0.25584 0.02043 -0.39169 71 3PX 0.37884 -0.94003 0.08105 -0.05001 0.07688 72 3PY -0.14369 1.48639 -0.21816 0.29411 -0.08655 73 3PZ -1.21682 1.84539 0.09797 0.15497 0.17206 74 4XX -0.13610 0.03509 -0.10295 0.11070 0.06009 75 4YY -0.01980 0.00825 0.03726 -0.09623 0.13889 76 4ZZ 0.15335 -0.06415 0.04260 -0.01855 -0.20313 77 4XY -0.07125 0.09327 0.05325 -0.06194 -0.02243 78 4XZ 0.15960 -0.10432 -0.09828 -0.20883 -0.03102 79 4YZ 0.02204 -0.00799 0.14312 -0.02317 -0.01210 80 8 H 1S 0.05825 -0.28571 -0.08695 -0.18711 0.06407 81 2S 0.25995 -0.65677 0.07756 -0.06489 0.03453 82 9 C 1S 0.01513 -0.02555 -0.00457 -0.00739 0.01030 83 2S 0.29093 -0.51508 -0.02622 -0.06321 0.10099 84 2PX -0.03210 -0.01972 -0.04089 -0.08803 -0.02868 85 2PY 0.01198 -0.02414 -0.04882 0.07001 -0.04394 86 2PZ -0.07230 0.11088 0.08018 0.09060 -0.05367 87 3S -1.76185 3.05390 -0.26022 0.01756 -0.40139 88 3PX -0.37965 0.93967 0.07969 -0.05017 0.07377 89 3PY -0.14504 1.48892 0.21407 -0.29452 0.08646 90 3PZ 1.21869 -1.84482 0.09919 0.15588 0.17901 91 4XX 0.13555 -0.03514 -0.10347 0.11071 0.06012 92 4YY 0.01998 -0.00816 0.03728 -0.09605 0.13888 93 4ZZ -0.15308 0.06399 0.04295 -0.01869 -0.20319 94 4XY -0.07071 0.09285 -0.05332 0.06214 0.02254 95 4XZ -0.15978 0.10396 -0.09793 -0.20885 -0.03107 96 4YZ 0.02164 -0.00776 -0.14330 0.02294 0.01252 97 10 H 1S -0.05896 0.28597 -0.08752 -0.18698 0.06361 98 2S -0.26037 0.65708 0.07681 -0.06496 0.03293 99 11 H 1S -0.10045 -0.08302 -0.46103 0.09840 0.14129 100 2S -0.05956 -0.25377 -0.44877 0.35957 0.09631 101 12 H 1S 0.09907 0.08235 -0.46198 0.09886 0.14109 102 2S 0.05878 0.25261 -0.45000 0.36000 0.09557 103 13 C 1S 0.02058 -0.03142 0.03055 0.01031 -0.00506 104 2S 0.29169 -0.42224 0.30339 0.16086 -0.04720 105 2PX 0.01850 0.02362 0.06172 -0.07391 0.02526 106 2PY -0.02932 0.03926 -0.00740 -0.01746 0.09680 107 2PZ -0.00145 0.05415 -0.00348 0.08688 0.00202 108 3S -1.54719 2.26414 -1.39611 -0.41553 0.24905 109 3PX 0.37237 -0.65560 0.30139 0.21620 0.04394 110 3PY -0.19720 0.44176 0.48123 -0.07946 -0.26411 111 3PZ 0.00116 -0.21976 -0.12786 -0.25941 0.06304 112 4XX 0.02451 0.01163 -0.11020 -0.10365 -0.00138 113 4YY -0.01577 0.01802 0.03399 0.14735 -0.09778 114 4ZZ -0.01124 -0.05225 0.10582 -0.03461 0.09395 115 4XY -0.01491 0.04894 -0.18826 0.17625 0.10413 116 4XZ 0.03598 -0.05469 -0.07725 0.21767 0.05886 117 4YZ 0.09331 -0.04896 -0.04065 -0.08340 -0.20323 118 14 H 1S 0.01227 0.03047 0.10038 0.04153 -0.07779 119 2S 0.05063 0.04628 0.15654 0.01851 -0.04786 120 15 H 1S 0.14697 -0.18580 0.14241 0.06243 0.03182 121 2S 0.10588 -0.26011 0.06736 -0.12757 -0.06827 122 16 C 1S -0.02044 0.03144 0.03061 0.01008 -0.00465 123 2S -0.29059 0.42242 0.30401 0.15821 -0.04162 124 2PX -0.01802 -0.02364 0.06194 -0.07376 0.02442 125 2PY -0.02959 0.03958 0.00750 0.01723 -0.09656 126 2PZ 0.00114 -0.05402 -0.00336 0.08699 0.00215 127 3S 1.54090 -2.26497 -1.39842 -0.40520 0.23332 128 3PX -0.37101 0.65545 0.30158 0.21420 0.04536 129 3PY -0.19888 0.44099 -0.48158 0.07793 0.26764 130 3PZ -0.00242 0.22072 -0.12864 -0.25994 0.06408 131 4XX -0.02477 -0.01193 -0.11023 -0.10376 -0.00150 132 4YY 0.01551 -0.01770 0.03415 0.14705 -0.09830 133 4ZZ 0.01189 0.05227 0.10567 -0.03434 0.09488 134 4XY -0.01452 0.04949 0.18809 -0.17677 -0.10361 135 4XZ -0.03647 0.05462 -0.07724 0.21752 0.05791 136 4YZ 0.09352 -0.04904 0.04026 0.08399 0.20318 137 17 H 1S -0.01173 -0.03054 0.10075 0.04105 -0.07645 138 2S -0.05007 -0.04609 0.15728 0.01855 -0.04737 139 18 H 1S -0.14649 0.18600 0.14262 0.06134 0.03320 140 2S -0.10564 0.26032 0.06757 -0.12853 -0.06701 141 19 C 1S -0.00005 0.00000 -0.04334 0.01433 -0.05711 142 2S -0.00066 0.00013 -0.43858 0.31491 -0.74147 143 2PX 0.00001 0.00004 0.00695 0.00172 0.06930 144 2PY -0.18003 0.02290 0.00056 -0.00019 -0.00013 145 2PZ -0.00025 -0.00010 -0.09973 -0.02440 -0.13087 146 3S 0.00300 0.00026 2.04914 -1.09885 3.44691 147 3PX 0.00071 -0.00009 0.38448 -0.25995 0.59632 148 3PY -0.49192 0.06250 0.00112 -0.00067 0.00008 149 3PZ -0.00041 0.00016 -0.08465 0.52910 -0.47005 150 4XX 0.00011 -0.00003 0.01575 -0.03705 -0.09961 151 4YY 0.00000 0.00002 0.06290 -0.05473 0.29683 152 4ZZ -0.00005 0.00005 -0.05267 0.08910 -0.16085 153 4XY 0.00579 0.13819 0.00004 -0.00019 -0.00008 154 4XZ -0.00006 0.00020 0.04994 0.19048 0.06643 155 4YZ 0.12919 0.09202 0.00002 -0.00014 0.00024 156 20 H 1S -0.00018 -0.00006 -0.19429 -0.03643 -0.19799 157 2S -0.00043 -0.00003 -0.26327 -0.06452 -0.33622 158 21 H 1S -0.00029 -0.00011 -0.19307 0.06733 -0.25839 159 2S -0.00015 -0.00001 -0.11810 0.14047 -0.28792 160 22 O 1S -0.00745 0.01322 -0.00501 -0.04329 0.03273 161 2S -0.07639 0.23124 -0.04695 -0.52525 0.54017 162 2PX 0.07006 0.01717 -0.09545 -0.01536 -0.04337 163 2PY 0.03308 -0.04967 -0.09428 -0.01452 -0.17532 164 2PZ -0.09613 -0.06519 0.12578 0.05490 0.02420 165 3S 0.33299 -0.69171 0.30747 1.86501 -1.64782 166 3PX -0.43722 -0.18253 0.71715 0.23581 0.59222 167 3PY -0.34022 0.17951 0.43567 -0.37375 0.95589 168 3PZ 0.33288 0.07399 -0.57171 -0.24007 -0.46058 169 4XX 0.17540 0.22749 -0.01370 -0.11516 0.11238 170 4YY -0.21366 0.06337 -0.08671 -0.29642 0.15575 171 4ZZ -0.04484 -0.12456 0.06005 0.03366 0.11183 172 4XY -0.06164 -0.14543 -0.01012 0.05921 0.10078 173 4XZ -0.04716 0.06972 0.04751 0.23554 -0.09687 174 4YZ -0.19958 -0.26947 -0.08724 0.01308 -0.09873 175 23 O 1S 0.00751 -0.01323 -0.00512 -0.04324 0.03286 176 2S 0.07675 -0.23157 -0.04919 -0.52460 0.54241 177 2PX -0.07054 -0.01732 -0.09569 -0.01544 -0.04331 178 2PY 0.03319 -0.04955 0.09370 0.01465 0.17557 179 2PZ 0.09648 0.06533 0.12535 0.05499 0.02425 180 3S -0.33455 0.69282 0.31337 1.86281 -1.65529 181 3PX 0.43891 0.18326 0.71692 0.23579 0.59131 182 3PY -0.34154 0.17909 -0.43266 0.37300 -0.95680 183 3PZ -0.33422 -0.07455 -0.57100 -0.24008 -0.46064 184 4XX -0.17502 -0.22736 -0.01313 -0.11510 0.11301 185 4YY 0.21394 -0.06352 -0.08831 -0.29597 0.15634 186 4ZZ 0.04454 0.12442 0.05948 0.03371 0.11216 187 4XY -0.06169 -0.14560 0.01014 -0.05920 -0.10052 188 4XZ 0.04711 -0.06931 0.04799 0.23556 -0.09742 189 4YZ -0.19896 -0.26949 0.08797 -0.01338 0.09889 131 132 133 134 135 V V V V V Eigenvalues -- 1.75630 1.76378 1.78709 1.85411 1.86717 1 1 C 1S 0.03254 -0.00304 0.00622 -0.00556 0.01970 2 2S 0.39644 -0.05882 0.03059 -0.00256 0.30488 3 2PX 0.11044 0.07984 -0.05358 0.03871 -0.14792 4 2PY 0.03971 0.08287 0.00273 0.01448 0.04858 5 2PZ -0.07968 -0.02596 -0.02082 -0.02316 0.19107 6 3S -1.19582 -0.35660 0.21329 0.21555 -0.38151 7 3PX -1.18273 0.00409 -0.10770 -0.34548 0.06468 8 3PY 0.01376 -0.53496 0.20091 -0.00246 -0.08759 9 3PZ 0.68873 0.23510 -0.02443 0.47464 -0.14285 10 4XX -0.02838 0.06336 0.00696 0.00790 -0.11111 11 4YY -0.00492 -0.02783 0.02220 -0.01088 0.14208 12 4ZZ 0.06574 -0.02828 -0.01865 -0.00002 -0.04247 13 4XY -0.05359 0.16184 -0.04369 0.00000 -0.22701 14 4XZ -0.00685 0.09878 -0.07652 -0.00076 0.25898 15 4YZ -0.11164 -0.00505 -0.05154 -0.02868 0.22549 16 2 C 1S -0.02967 0.00796 -0.01412 -0.00010 -0.00115 17 2S -0.49017 0.38357 -0.12019 0.18809 0.08910 18 2PX -0.06475 0.11747 0.10736 -0.03801 0.06743 19 2PY 0.11712 -0.14546 0.01745 -0.06770 -0.10997 20 2PZ 0.13153 -0.15734 -0.05671 -0.06591 0.02057 21 3S 1.23620 -0.88580 0.62435 0.33277 -0.12290 22 3PX -0.67313 -0.28642 -0.13667 0.22893 -0.36339 23 3PY -0.75492 0.94873 -0.56938 -0.53425 0.30492 24 3PZ 0.68974 0.04704 0.28782 0.69353 0.00379 25 4XX -0.12803 0.01299 0.00643 0.29640 0.04149 26 4YY -0.03045 -0.04398 0.02564 -0.16200 -0.07625 27 4ZZ 0.10951 0.01930 -0.01637 -0.14644 0.07436 28 4XY 0.09098 0.16781 0.10855 -0.06682 0.12195 29 4XZ -0.04275 0.09480 0.09479 0.16285 0.08239 30 4YZ -0.05091 -0.05757 -0.17804 -0.40513 0.12647 31 3 C 1S 0.02978 0.00765 -0.01406 0.00015 -0.00123 32 2S 0.49280 0.37878 -0.11886 -0.18711 0.08806 33 2PX 0.06490 0.11697 0.10728 0.03825 0.06721 34 2PY 0.11843 0.14470 -0.01710 -0.06744 0.10955 35 2PZ -0.13221 -0.15613 -0.05701 0.06593 0.02068 36 3S -1.24330 -0.86903 0.62146 -0.33577 -0.11724 37 3PX 0.67100 -0.28990 -0.13461 -0.22913 -0.36196 38 3PY -0.76156 -0.94007 0.56801 -0.53550 -0.30169 39 3PZ -0.69159 0.05128 0.28633 -0.69392 0.00512 40 4XX 0.12811 0.01227 0.00694 -0.29618 0.04169 41 4YY 0.02992 -0.04443 0.02538 0.16267 -0.07563 42 4ZZ -0.10894 0.02015 -0.01652 0.14569 0.07358 43 4XY 0.09052 -0.16818 -0.10864 -0.06727 -0.12166 44 4XZ 0.04338 0.09481 0.09462 -0.16195 0.08263 45 4YZ -0.05152 0.05827 0.17816 -0.40546 -0.12608 46 4 C 1S -0.03247 -0.00286 0.00616 0.00559 0.01961 47 2S -0.39604 -0.05714 0.03060 0.00324 0.30384 48 2PX -0.10984 0.08047 -0.05364 -0.03881 -0.14772 49 2PY 0.03894 -0.08336 -0.00261 0.01455 -0.04955 50 2PZ 0.07952 -0.02679 -0.02055 0.02329 0.19082 51 3S 1.18987 -0.35924 0.21231 -0.21564 -0.37796 52 3PX 1.18266 -0.00710 -0.10411 0.34596 0.06096 53 3PY 0.02016 0.53837 -0.20236 -0.00243 0.08719 54 3PZ -0.68673 0.24206 -0.02684 -0.47475 -0.14165 55 4XX 0.02938 0.06328 0.00685 -0.00798 -0.11111 56 4YY 0.00473 -0.02795 0.02214 0.01080 0.14229 57 4ZZ -0.06631 -0.02780 -0.01872 0.00038 -0.04283 58 4XY -0.05589 -0.16179 0.04375 0.00014 0.22557 59 4XZ 0.00809 0.09864 -0.07667 0.00129 0.25819 60 4YZ -0.11189 0.00587 0.05135 -0.02839 -0.22485 61 5 H 1S 0.23082 0.11769 -0.10807 0.05005 0.28345 62 2S 0.51145 0.31077 -0.03036 0.18194 -0.07312 63 6 H 1S -0.22924 0.11946 -0.10865 -0.05012 0.28258 64 2S -0.50854 0.31566 -0.03174 -0.18221 -0.07284 65 7 C 1S 0.02318 0.00044 0.00816 0.01854 0.00390 66 2S 0.23396 0.09104 0.10307 0.02221 0.02748 67 2PX 0.01472 0.03948 -0.08581 -0.05059 -0.01025 68 2PY 0.01001 -0.01928 -0.12576 0.09449 0.06206 69 2PZ 0.03731 -0.10131 0.08790 0.05157 -0.02811 70 3S -2.08753 0.19007 -0.44485 -1.29445 -0.17860 71 3PX -0.46405 0.20945 -0.06444 -0.30930 0.15553 72 3PY 0.17640 -0.17411 0.26236 0.47813 -0.26586 73 3PZ 1.35478 -0.33800 0.34267 0.63341 -0.08332 74 4XX -0.06151 0.09331 0.05615 0.08986 0.02752 75 4YY -0.00623 -0.09497 -0.08871 -0.12905 0.08324 76 4ZZ 0.03582 -0.01082 0.05460 0.00345 -0.12670 77 4XY -0.02771 0.09495 -0.12412 0.02673 0.02734 78 4XZ -0.03772 0.08428 -0.16845 -0.11290 0.08680 79 4YZ -0.02169 -0.16541 0.00856 0.02587 0.02097 80 8 H 1S -0.11173 0.25310 -0.19335 -0.13831 0.13898 81 2S -0.30664 0.10225 -0.09261 -0.21631 0.10232 82 9 C 1S -0.02314 0.00067 0.00809 -0.01855 0.00397 83 2S -0.23312 0.09371 0.10223 -0.02181 0.02796 84 2PX -0.01414 0.03957 -0.08597 0.05057 -0.01011 85 2PY 0.00957 0.01914 0.12555 0.09448 -0.06252 86 2PZ -0.03851 -0.10118 0.08799 -0.05187 -0.02817 87 3S 2.08908 0.16750 -0.43954 1.29515 -0.18498 88 3PX 0.46605 0.20408 -0.06382 0.30933 0.15315 89 3PY 0.17993 0.17062 -0.26279 0.47899 0.26446 90 3PZ -1.35716 -0.32354 0.33931 -0.63328 -0.07942 91 4XX 0.06217 0.09323 0.05607 -0.08955 0.02744 92 4YY 0.00657 -0.09545 -0.08861 0.12894 0.08305 93 4ZZ -0.03699 -0.01054 0.05457 -0.00359 -0.12637 94 4XY -0.02900 -0.09479 0.12437 0.02647 -0.02739 95 4XZ 0.03854 0.08348 -0.16817 0.11323 0.08684 96 4YZ -0.02060 0.16547 -0.00889 0.02593 -0.02105 97 10 H 1S 0.11429 0.25169 -0.19332 0.13843 0.13830 98 2S 0.30761 0.09868 -0.09212 0.21637 0.10132 99 11 H 1S -0.08206 -0.07582 0.05807 -0.17923 0.02803 100 2S -0.14212 -0.26619 0.13999 -0.17176 -0.11256 101 12 H 1S 0.08168 -0.07621 0.05813 0.17923 0.02830 102 2S 0.13992 -0.26776 0.13990 0.17121 -0.11350 103 13 C 1S 0.11934 -0.01006 0.00662 0.01885 -0.00252 104 2S 1.51684 -0.24141 -0.00763 -0.03150 -0.15037 105 2PX -0.17272 -0.03645 -0.06640 -0.00075 0.01764 106 2PY -0.05967 -0.20195 -0.11798 -0.03571 -0.06365 107 2PZ 0.03791 0.02735 0.04990 -0.13613 0.02510 108 3S -4.85869 0.69346 -0.12987 -0.11893 0.38786 109 3PX 0.42797 -0.14714 0.11873 0.61122 -0.03904 110 3PY -0.99615 0.28415 0.03181 0.16169 0.02122 111 3PZ -0.13876 0.18778 -0.19277 1.32531 0.13076 112 4XX -0.02540 -0.05639 -0.14066 0.19517 -0.02336 113 4YY -0.03286 0.16095 0.28467 -0.04757 0.08083 114 4ZZ 0.11583 -0.08561 -0.14114 -0.12614 -0.03633 115 4XY -0.13782 -0.36174 0.06045 0.00759 -0.13191 116 4XZ -0.16533 -0.08220 0.21260 -0.21280 0.05604 117 4YZ -0.01488 0.21429 0.07025 0.25445 -0.03422 118 14 H 1S 0.43905 -0.06826 0.04394 -0.16895 -0.10077 119 2S 0.20351 -0.02950 -0.00343 -0.32013 -0.01198 120 15 H 1S 0.37081 -0.02363 -0.00419 0.34046 0.02834 121 2S 0.29022 -0.01939 -0.03783 0.43362 -0.00643 122 16 C 1S -0.11946 -0.00931 0.00636 -0.01891 -0.00251 123 2S -1.51908 -0.23188 -0.01110 0.03095 -0.15018 124 2PX 0.17291 -0.03794 -0.06609 0.00077 0.01727 125 2PY -0.05869 0.20219 0.11771 -0.03574 0.06349 126 2PZ -0.03801 0.02777 0.04985 0.13604 0.02514 127 3S 4.86509 0.66574 -0.11839 0.12109 0.38960 128 3PX -0.42869 -0.14479 0.11758 -0.61168 -0.03779 129 3PY -0.99778 -0.27838 -0.03342 0.16259 -0.02131 130 3PZ 0.14028 0.18769 -0.19185 -1.32485 0.13315 131 4XX 0.02525 -0.05678 -0.14065 -0.19514 -0.02343 132 4YY 0.03271 0.16156 0.28476 0.04686 0.08100 133 4ZZ -0.11548 -0.08547 -0.14137 0.12682 -0.03642 134 4XY -0.13554 0.36233 -0.06131 0.00765 0.13118 135 4XZ 0.16418 -0.08298 0.21291 0.21226 0.05608 136 4YZ -0.01520 -0.21393 -0.06971 0.25395 0.03427 137 17 H 1S -0.43993 -0.06545 0.04292 0.16868 -0.10113 138 2S -0.20393 -0.02861 -0.00392 0.32017 -0.01281 139 18 H 1S -0.37089 -0.02125 -0.00495 -0.34090 0.02892 140 2S -0.29019 -0.01746 -0.03839 -0.43363 -0.00614 141 19 C 1S -0.00006 0.00627 -0.04570 -0.00005 -0.03386 142 2S -0.00070 0.07902 -0.69047 -0.00058 -0.32411 143 2PX 0.00034 0.05934 -0.05876 -0.00001 -0.07137 144 2PY 0.03812 -0.00031 0.00019 0.00960 -0.00029 145 2PZ -0.00038 -0.05749 -0.01960 0.00001 0.00129 146 3S 0.00545 0.17824 2.29713 0.00210 1.07563 147 3PX 0.00056 -0.09041 0.55980 0.00038 0.67952 148 3PY 0.02994 -0.00052 0.00052 0.01266 -0.00040 149 3PZ -0.00044 0.01068 -0.60049 -0.00062 0.04254 150 4XX -0.00065 -0.14174 0.13100 0.00011 0.26171 151 4YY 0.00130 0.24492 0.02658 -0.00011 -0.44384 152 4ZZ -0.00057 -0.09509 -0.13735 0.00003 0.21977 153 4XY -0.03014 -0.00009 0.00006 -0.01171 0.00032 154 4XZ 0.00075 0.17237 -0.17318 -0.00015 -0.22761 155 4YZ 0.00421 0.00025 0.00014 -0.04277 -0.00017 156 20 H 1S -0.00030 0.01041 -0.04111 -0.00015 -0.30857 157 2S -0.00045 0.02168 -0.11719 -0.00002 -0.14913 158 21 H 1S -0.00033 -0.00029 -0.22865 -0.00025 -0.09199 159 2S -0.00057 -0.05682 -0.16393 -0.00022 0.16192 160 22 O 1S 0.01109 -0.00119 0.03608 0.00672 0.00853 161 2S 0.23945 0.03205 0.54023 0.07467 0.23983 162 2PX 0.00679 0.01056 -0.00133 -0.00225 0.05490 163 2PY -0.00741 -0.06509 0.00114 0.01637 -0.05573 164 2PZ -0.02864 0.02574 -0.02703 -0.00787 0.02033 165 3S -0.80595 0.00060 -1.80272 -0.40886 -0.60211 166 3PX -0.11558 0.18266 0.03914 -0.09178 -0.15275 167 3PY 0.08009 0.22598 0.45865 0.02675 0.21691 168 3PZ 0.10969 -0.21360 0.00760 0.05989 -0.06297 169 4XX 0.10485 -0.02678 0.10953 -0.02281 -0.00561 170 4YY 0.06243 -0.07249 0.28654 0.05929 0.10084 171 4ZZ -0.01689 0.11657 -0.05058 0.01008 0.05615 172 4XY -0.05946 0.10482 -0.12075 -0.00153 -0.00877 173 4XZ -0.00369 -0.02988 -0.18250 -0.01226 0.09856 174 4YZ -0.04504 -0.04023 -0.08404 0.02140 0.13381 175 23 O 1S -0.01101 -0.00104 0.03601 -0.00670 0.00866 176 2S -0.23775 0.03477 0.53873 -0.07381 0.24063 177 2PX -0.00677 0.01053 -0.00144 0.00237 0.05453 178 2PY -0.00646 0.06525 -0.00134 0.01646 0.05508 179 2PZ 0.02896 0.02559 -0.02697 0.00782 0.02028 180 3S 0.80161 -0.00888 -1.79825 0.40666 -0.60674 181 3PX 0.11840 0.18174 0.04003 0.09199 -0.15278 182 3PY 0.07602 -0.22743 -0.45773 0.02611 -0.21670 183 3PZ -0.11277 -0.21290 0.00690 -0.06003 -0.06238 184 4XX -0.10462 -0.02591 0.10903 0.02255 -0.00583 185 4YY -0.06248 -0.07139 0.28600 -0.05894 0.10308 186 4ZZ 0.01790 0.11644 -0.05050 -0.00978 0.05498 187 4XY -0.06060 -0.10422 0.12052 -0.00130 0.00977 188 4XZ 0.00331 -0.02993 -0.18231 0.01213 0.09925 189 4YZ -0.04463 0.04028 0.08415 0.02133 -0.13420 136 137 138 139 140 V V V V V Eigenvalues -- 1.89052 1.90426 1.93704 1.97109 1.98523 1 1 C 1S -0.00347 0.00066 -0.00494 0.00406 0.01353 2 2S -0.07609 0.25093 0.11724 -0.15163 0.24600 3 2PX 0.01219 0.01350 -0.07999 -0.03125 0.04033 4 2PY 0.18512 -0.00945 -0.04721 0.14470 -0.01664 5 2PZ -0.01139 0.00924 0.05689 0.04785 0.03074 6 3S -0.41261 -0.23241 -0.03596 -0.15786 -0.15998 7 3PX -0.33843 0.07187 0.07320 -0.11488 -0.42694 8 3PY 0.94751 0.07600 0.17381 -0.47425 -0.66374 9 3PZ -0.26398 -0.16775 -0.02714 0.25748 0.14390 10 4XX 0.03653 -0.11222 -0.03621 0.03025 -0.05143 11 4YY -0.06130 -0.01222 0.08650 0.14406 0.02653 12 4ZZ 0.01978 0.10237 -0.01305 -0.19469 0.01981 13 4XY 0.26755 0.04030 -0.05305 -0.05546 -0.12647 14 4XZ -0.17877 0.05307 0.11650 0.13494 0.05971 15 4YZ -0.04159 -0.17473 -0.00062 0.28985 -0.05737 16 2 C 1S -0.00552 -0.00191 0.00841 -0.00254 -0.03296 17 2S -0.08180 0.11488 0.05062 -0.27251 -0.52050 18 2PX -0.04029 0.02887 0.01699 0.01386 0.00719 19 2PY 0.08797 -0.01524 -0.02836 0.12654 0.12685 20 2PZ -0.01165 0.05069 -0.00610 -0.12320 0.05442 21 3S 0.14589 0.07698 -0.38996 0.42035 1.69034 22 3PX 0.10181 -0.11189 -0.12839 0.00584 -0.09554 23 3PY -0.20409 -0.23547 0.07064 -0.07166 0.29753 24 3PZ 0.24427 0.21185 0.09573 0.25879 -0.09155 25 4XX 0.00267 0.13766 0.04592 0.02539 -0.08048 26 4YY 0.15894 0.01441 -0.10199 -0.03205 0.41062 27 4ZZ -0.15351 -0.09302 0.05853 -0.04166 -0.27225 28 4XY -0.02631 0.03292 -0.00637 -0.17000 -0.14424 29 4XZ -0.03018 0.23789 -0.03480 -0.04921 0.06365 30 4YZ 0.00701 0.00986 0.04581 -0.27091 -0.14984 31 3 C 1S 0.00551 -0.00202 -0.00837 -0.00253 0.03290 32 2S 0.08156 0.11421 -0.05056 -0.27218 0.52014 33 2PX 0.04038 0.02927 -0.01708 0.01365 -0.00727 34 2PY 0.08831 0.01566 -0.02842 -0.12658 0.12711 35 2PZ 0.01118 0.05061 0.00608 -0.12313 -0.05420 36 3S -0.14616 0.08281 0.38867 0.41975 -1.68821 37 3PX -0.10242 -0.11257 0.12865 0.00688 0.09510 38 3PY -0.20583 0.23570 0.07033 0.07204 0.29746 39 3PZ -0.24451 0.21117 -0.09600 0.25878 0.09200 40 4XX -0.00337 0.13807 -0.04614 0.02519 0.08087 41 4YY -0.15955 0.01377 0.10207 -0.03224 -0.41076 42 4ZZ 0.15451 -0.09278 -0.05839 -0.04148 0.27208 43 4XY -0.02640 -0.03329 -0.00652 0.17063 -0.14390 44 4XZ 0.02925 0.23880 0.03431 -0.04972 -0.06342 45 4YZ 0.00662 -0.00891 0.04583 0.27070 -0.15058 46 4 C 1S 0.00349 0.00075 0.00491 0.00397 -0.01352 47 2S 0.07481 0.25294 -0.11742 -0.15377 -0.24493 48 2PX -0.01292 0.01392 0.08000 -0.03142 -0.04036 49 2PY 0.18415 0.01021 -0.04678 -0.14473 -0.01655 50 2PZ 0.01228 0.00942 -0.05707 0.04742 -0.03076 51 3S 0.41315 -0.23668 0.03727 -0.14984 0.15854 52 3PX 0.33765 0.07402 -0.07322 -0.11753 0.42715 53 3PY 0.94945 -0.07093 0.17272 0.47569 -0.66362 54 3PZ 0.26594 -0.16756 0.02733 0.25930 -0.14517 55 4XX -0.03697 -0.11251 0.03669 0.03038 0.05138 56 4YY 0.06293 -0.01239 -0.08706 0.14463 -0.02652 57 4ZZ -0.02114 0.10247 0.01322 -0.19504 -0.01998 58 4XY 0.26851 -0.03866 -0.05305 0.05471 -0.12666 59 4XZ 0.17989 0.05351 -0.11680 0.13490 -0.05976 60 4YZ -0.04329 0.17477 -0.00055 -0.28978 -0.05702 61 5 H 1S -0.30555 -0.15608 -0.00035 0.37415 0.21692 62 2S -0.23945 0.01058 -0.04323 0.15621 0.20557 63 6 H 1S 0.30785 -0.15411 -0.00012 0.37380 -0.21743 64 2S 0.23972 0.01235 0.04286 0.15622 -0.20551 65 7 C 1S 0.00030 0.00747 -0.00071 0.00312 0.00183 66 2S 0.01000 0.26900 0.03582 0.15711 0.01293 67 2PX 0.01733 -0.00383 -0.00677 -0.02026 0.00934 68 2PY 0.06924 -0.06860 -0.05568 -0.12069 0.20175 69 2PZ -0.01001 -0.04648 -0.00112 -0.00849 -0.04268 70 3S -0.21918 -0.46166 0.02412 -0.36683 -0.05182 71 3PX -0.11697 -0.10742 0.15321 0.04198 -0.20957 72 3PY -0.07702 0.04147 -0.05975 0.08864 -0.44196 73 3PZ 0.09478 0.23084 -0.16595 0.01497 0.57789 74 4XX -0.05553 0.19067 -0.00246 -0.01241 -0.07452 75 4YY -0.00480 -0.18462 0.02700 -0.19336 -0.05150 76 4ZZ 0.08142 0.06959 -0.02613 0.19993 0.14487 77 4XY -0.05939 -0.10864 -0.00273 0.05810 -0.08905 78 4XZ 0.05536 0.19288 0.02354 -0.04204 -0.08957 79 4YZ 0.05719 0.11990 -0.03362 -0.21520 0.16156 80 8 H 1S -0.04632 -0.06434 0.09334 0.09423 -0.23721 81 2S 0.01083 -0.00722 0.05295 0.00740 -0.03952 82 9 C 1S -0.00030 0.00749 0.00068 0.00313 -0.00179 83 2S -0.01110 0.26884 -0.03644 0.15795 -0.01260 84 2PX -0.01747 -0.00407 0.00688 -0.02028 -0.00951 85 2PY 0.06880 0.06848 -0.05590 0.12080 0.20185 86 2PZ 0.01014 -0.04629 0.00116 -0.00868 0.04282 87 3S 0.21978 -0.46328 -0.02271 -0.36899 0.05048 88 3PX 0.11811 -0.10756 -0.15313 0.04154 0.20987 89 3PY -0.07560 -0.04194 -0.05996 -0.08987 -0.44097 90 3PZ -0.09597 0.23191 0.16542 0.01595 -0.57792 91 4XX 0.05473 0.19082 0.00199 -0.01235 0.07511 92 4YY 0.00581 -0.18457 -0.02659 -0.19358 0.05095 93 4ZZ -0.08212 0.06930 0.02606 0.20004 -0.14478 94 4XY -0.05989 0.10845 -0.00284 -0.05767 -0.08905 95 4XZ -0.05600 0.19276 -0.02389 -0.04223 0.09000 96 4YZ 0.05822 -0.11999 -0.03373 0.21508 0.16175 97 10 H 1S 0.04749 -0.06445 -0.09348 0.09423 0.23754 98 2S -0.01055 -0.00742 -0.05299 0.00700 0.03959 99 11 H 1S 0.09044 0.01113 -0.10163 -0.09014 0.59772 100 2S -0.10387 0.10270 0.02370 0.00328 0.13164 101 12 H 1S -0.09030 0.01126 0.10165 -0.09015 -0.59777 102 2S 0.10305 0.10316 -0.02385 0.00288 -0.13175 103 13 C 1S 0.00965 -0.02632 0.00217 -0.00670 0.00625 104 2S 0.18915 0.13476 0.08209 0.13164 0.09598 105 2PX -0.06402 -0.01633 -0.01351 0.01052 -0.03489 106 2PY 0.02010 0.11053 -0.03167 0.10293 0.10352 107 2PZ 0.00790 -0.00964 0.01196 -0.01938 -0.01869 108 3S -0.43362 0.25559 -0.31077 -0.07473 -0.26588 109 3PX 0.40945 0.01939 0.05335 -0.13413 0.29578 110 3PY -0.12479 -0.29102 0.12287 -0.11618 -0.70637 111 3PZ 0.23605 -0.10369 -0.09627 -0.17309 0.28217 112 4XX -0.01460 0.19033 -0.01170 0.09959 0.00951 113 4YY 0.01201 -0.34654 0.00081 -0.23057 0.01966 114 4ZZ -0.00448 0.16563 0.01131 0.12186 -0.05360 115 4XY 0.10544 -0.00931 -0.06106 0.10953 0.23983 116 4XZ 0.05484 0.22586 -0.00664 -0.05995 0.14123 117 4YZ 0.01156 0.17991 0.03121 0.15550 -0.12773 118 14 H 1S -0.03946 -0.20368 0.02133 0.07873 -0.08834 119 2S -0.11528 0.02224 0.04760 0.06923 -0.22793 120 15 H 1S 0.11515 -0.26856 -0.00539 -0.16571 0.12227 121 2S 0.05120 -0.02341 0.03374 -0.00790 -0.03148 122 16 C 1S -0.00952 -0.02643 -0.00214 -0.00670 -0.00625 123 2S -0.19051 0.13227 -0.08244 0.13232 -0.09612 124 2PX 0.06411 -0.01576 0.01354 0.01031 0.03491 125 2PY 0.02098 -0.11066 -0.03143 -0.10286 0.10352 126 2PZ -0.00775 -0.01017 -0.01196 -0.01928 0.01872 127 3S 0.43399 0.26305 0.31076 -0.07545 0.26575 128 3PX -0.40942 0.01686 -0.05372 -0.13300 -0.29507 129 3PY -0.12633 0.28999 0.12230 0.11659 -0.70641 130 3PZ -0.23531 -0.10162 0.09657 -0.17302 -0.28281 131 4XX 0.01345 0.19061 0.01140 0.09975 -0.00932 132 4YY -0.00968 -0.34633 -0.00032 -0.23036 -0.01920 133 4ZZ 0.00339 0.16518 -0.01153 0.12146 0.05301 134 4XY 0.10605 0.00967 -0.06118 -0.10939 0.24020 135 4XZ -0.05559 0.22523 0.00604 -0.05941 -0.14073 136 4YZ 0.01242 -0.18027 0.03152 -0.15623 -0.12803 137 17 H 1S 0.04009 -0.20394 -0.02090 0.07847 0.08810 138 2S 0.11499 0.02196 -0.04764 0.06908 0.22792 139 18 H 1S -0.11362 -0.26876 0.00578 -0.16567 -0.12217 140 2S -0.05120 -0.02319 -0.03375 -0.00792 0.03156 141 19 C 1S 0.00002 -0.01575 -0.00003 0.00535 -0.00004 142 2S 0.00011 -0.14268 0.00008 -0.08546 -0.00027 143 2PX -0.00019 0.00061 0.00018 -0.06921 0.00000 144 2PY 0.03105 -0.00007 -0.35133 -0.00023 -0.03411 145 2PZ 0.00005 -0.00916 -0.00021 -0.02611 -0.00006 146 3S -0.00060 0.49619 0.00048 0.22164 0.00113 147 3PX 0.00115 -0.03378 -0.00030 0.18262 0.00008 148 3PY 0.14614 0.00050 0.26273 0.00020 0.07192 149 3PZ 0.00070 -0.16103 -0.00010 -0.12058 -0.00017 150 4XX 0.00047 0.02394 -0.00019 0.16796 0.00013 151 4YY -0.00067 -0.04639 0.00054 -0.00756 -0.00001 152 4ZZ 0.00026 0.02672 -0.00041 -0.14062 -0.00011 153 4XY 0.05409 0.00047 0.55427 0.00035 0.09342 154 4XZ -0.00049 0.03365 0.00052 -0.09724 0.00021 155 4YZ -0.06914 -0.00039 -0.45060 -0.00016 -0.10979 156 20 H 1S -0.00036 -0.02465 -0.00003 0.09205 -0.00011 157 2S -0.00007 -0.01434 0.00006 0.01807 -0.00008 158 21 H 1S 0.00020 -0.11111 -0.00020 -0.07158 -0.00029 159 2S 0.00070 -0.09806 -0.00017 0.06345 -0.00009 160 22 O 1S 0.01895 -0.00798 0.02564 0.00947 0.00043 161 2S 0.03486 0.07686 -0.16493 0.07308 0.03190 162 2PX -0.00771 0.02325 0.19896 0.00832 0.03801 163 2PY 0.21108 -0.02277 0.23289 -0.02862 -0.02761 164 2PZ -0.05672 -0.04435 -0.16124 0.01309 -0.00367 165 3S -0.43519 -0.03524 -0.04709 -0.33392 -0.08664 166 3PX -0.04970 0.11680 -0.25664 -0.04639 0.01735 167 3PY -0.30332 0.02284 -0.21493 0.22801 0.15586 168 3PZ 0.18517 0.02159 0.19884 -0.04606 -0.03209 169 4XX -0.08897 -0.05335 -0.07995 -0.00628 0.02547 170 4YY 0.44900 0.01650 0.18477 0.01264 -0.09212 171 4ZZ -0.25635 0.04277 -0.08535 0.05381 0.05791 172 4XY -0.25091 -0.05080 0.17926 0.03927 0.10173 173 4XZ 0.17799 0.05509 -0.08281 -0.05687 -0.07629 174 4YZ 0.11486 -0.04824 -0.14688 -0.04451 -0.08089 175 23 O 1S -0.01889 -0.00815 -0.02562 0.00952 -0.00045 176 2S -0.03436 0.07581 0.16533 0.07408 -0.03141 177 2PX 0.00796 0.02286 -0.19919 0.00803 -0.03791 178 2PY 0.21126 0.02408 0.23264 0.02881 -0.02757 179 2PZ 0.05710 -0.04370 0.16148 0.01300 0.00359 180 3S 0.43336 -0.02964 0.04584 -0.33772 0.08599 181 3PX 0.04793 0.11852 0.25686 -0.04685 -0.01713 182 3PY -0.30398 -0.02424 -0.21480 -0.22869 0.15569 183 3PZ -0.18547 0.01971 -0.19894 -0.04534 0.03212 184 4XX 0.08924 -0.05316 0.07996 -0.00563 -0.02563 185 4YY -0.44922 0.01351 -0.18436 0.01291 0.09245 186 4ZZ 0.25682 0.04443 0.08507 0.05349 -0.05798 187 4XY -0.25107 0.04942 0.17955 -0.03879 0.10187 188 4XZ -0.17808 0.05434 0.08298 -0.05657 0.07653 189 4YZ 0.11351 0.04846 -0.14711 0.04455 -0.08067 141 142 143 144 145 V V V V V Eigenvalues -- 1.99432 2.01697 2.02783 2.02906 2.07052 1 1 C 1S -0.01181 0.00918 0.00834 -0.00616 0.00509 2 2S 0.15382 0.12283 0.29256 -0.19355 0.19538 3 2PX -0.15838 0.04937 0.04344 -0.02343 -0.02189 4 2PY -0.04567 0.06674 -0.26884 0.00631 -0.05646 5 2PZ 0.04249 -0.01049 0.06644 -0.07242 0.03417 6 3S 0.66326 -0.56177 -0.18192 0.96338 -0.14892 7 3PX 0.31735 -0.14154 -0.20651 -0.59022 0.12801 8 3PY 0.65412 -0.22498 0.22708 -0.41899 0.18626 9 3PZ -0.25748 -0.23170 0.05134 0.84762 -0.27698 10 4XX -0.08070 -0.06917 0.32976 -0.04007 -0.04010 11 4YY 0.01036 0.18856 -0.46489 0.01064 -0.03187 12 4ZZ 0.07706 -0.19403 0.18006 0.08871 0.03614 13 4XY 0.19378 -0.05191 -0.11485 -0.02398 0.02234 14 4XZ 0.22275 -0.15115 -0.03851 0.15481 -0.12963 15 4YZ -0.25992 -0.06045 0.18225 -0.05907 -0.08925 16 2 C 1S 0.02093 -0.01552 0.00109 0.01114 -0.00306 17 2S -0.00805 -0.44266 -0.06742 -0.20715 -0.33676 18 2PX -0.02877 -0.01434 -0.03715 -0.15695 0.15076 19 2PY 0.08394 0.07264 0.01498 0.05921 0.11796 20 2PZ -0.06385 0.05024 0.02293 0.13377 -0.18029 21 3S -0.55290 1.12905 0.07090 0.69272 0.28169 22 3PX 0.22109 -0.13144 -0.00094 0.56241 -0.33041 23 3PY -0.05524 -0.57123 -0.00100 -0.67678 -0.13704 24 3PZ 0.22542 -0.11527 0.05801 -0.03112 0.04954 25 4XX 0.02563 0.08110 0.04326 0.21569 -0.23569 26 4YY -0.00045 -0.09285 0.00992 -0.13866 0.01371 27 4ZZ -0.03546 0.04321 -0.03398 -0.04443 0.19256 28 4XY -0.03279 0.10382 0.01697 -0.31516 0.14756 29 4XZ -0.16086 -0.01442 -0.05266 -0.11380 -0.00306 30 4YZ -0.06074 0.10246 0.02264 0.13120 0.00581 31 3 C 1S 0.02088 -0.01568 0.00032 -0.01087 -0.00303 32 2S -0.00868 -0.44052 -0.05248 0.21672 -0.33641 33 2PX -0.02904 -0.01202 -0.02616 0.15899 0.15078 34 2PY -0.08409 -0.07193 -0.01091 0.06084 -0.11769 35 2PZ -0.06370 0.04841 0.01356 -0.13564 -0.18020 36 3S -0.55047 1.12139 0.02151 -0.71309 0.28039 37 3PX 0.22210 -0.14000 -0.03980 -0.55762 -0.33056 38 3PY 0.05627 0.56179 -0.04600 -0.68366 0.13605 39 3PZ 0.22531 -0.11441 0.06055 0.02793 0.04869 40 4XX 0.02585 0.07835 0.02802 -0.21841 -0.23558 41 4YY -0.00057 -0.09068 0.01934 0.13823 0.01385 42 4ZZ -0.03570 0.04356 -0.03071 0.04598 0.19239 43 4XY 0.03369 -0.10804 -0.03853 -0.31176 -0.14804 44 4XZ -0.16140 -0.01244 -0.04488 0.11662 -0.00298 45 4YZ 0.06081 -0.10110 -0.01300 0.13454 -0.00626 46 4 C 1S -0.01168 0.00930 0.00869 0.00542 0.00512 47 2S 0.15427 0.12704 0.30496 0.17092 0.19609 48 2PX -0.15853 0.04997 0.04453 0.01947 -0.02173 49 2PY 0.04536 -0.06698 0.26895 -0.01160 0.05632 50 2PZ 0.04234 -0.00938 0.07171 0.06777 0.03437 51 3S 0.65969 -0.58074 -0.24370 -0.93979 -0.15252 52 3PX 0.31755 -0.13283 -0.16520 0.60534 0.12949 53 3PY -0.65487 0.21795 -0.25309 -0.40485 -0.18730 54 3PZ -0.25631 -0.24497 -0.00621 -0.84576 -0.27842 55 4XX -0.08050 -0.06920 0.33148 0.01804 -0.04023 56 4YY 0.00970 0.18846 -0.46396 0.01916 -0.03215 57 4ZZ 0.07788 -0.19501 0.17338 -0.09836 0.03639 58 4XY -0.19386 0.05173 0.11333 -0.03280 -0.02215 59 4XZ 0.22340 -0.15345 -0.04823 -0.14904 -0.13004 60 4YZ 0.26009 0.06033 -0.18666 -0.04729 0.08902 61 5 H 1S -0.40995 -0.00437 0.24542 0.11337 -0.15237 62 2S -0.29733 0.10493 -0.09621 0.27726 -0.09800 63 6 H 1S -0.40942 -0.00634 0.23757 -0.13005 -0.15250 64 2S -0.29687 0.10120 -0.11469 -0.27152 -0.09844 65 7 C 1S -0.00880 0.01735 0.00420 0.01251 -0.00983 66 2S -0.11863 0.07035 0.10241 0.56500 -0.21895 67 2PX 0.04114 0.06321 0.02171 0.05369 -0.02110 68 2PY -0.02788 -0.08382 -0.03541 -0.08898 -0.02181 69 2PZ 0.00685 -0.02430 -0.01731 -0.17243 0.06355 70 3S 0.24678 -0.54031 -0.23601 -1.97133 0.04801 71 3PX -0.05155 -0.10751 -0.01831 -0.39409 0.17946 72 3PY 0.05991 0.04038 0.00197 0.86894 -0.03683 73 3PZ -0.19191 0.24046 0.03504 0.93767 -0.31396 74 4XX -0.07157 0.29061 0.08210 -0.02283 -0.12753 75 4YY -0.05790 -0.10083 -0.07210 0.11880 -0.05698 76 4ZZ 0.11241 -0.10236 0.00262 -0.11372 0.17787 77 4XY 0.09980 0.13858 0.06033 -0.05882 0.09694 78 4XZ 0.05251 0.12131 0.06689 0.05921 -0.08420 79 4YZ -0.12745 -0.12987 -0.01420 -0.09838 -0.30235 80 8 H 1S 0.09363 0.19085 0.06355 0.02014 0.16474 81 2S -0.03464 -0.08328 0.01321 -0.31822 0.09419 82 9 C 1S -0.00878 0.01716 0.00332 -0.01301 -0.00985 83 2S -0.11796 0.06308 0.06269 -0.57108 -0.21894 84 2PX 0.04116 0.06240 0.01783 -0.05580 -0.02109 85 2PY 0.02798 0.08258 0.02919 -0.09225 0.02162 86 2PZ 0.00677 -0.02210 -0.00506 0.17322 0.06337 87 3S 0.24376 -0.51419 -0.09859 1.99073 0.04927 88 3PX -0.05203 -0.10223 0.00900 0.39534 0.17952 89 3PY -0.06110 -0.02826 0.05815 0.86772 0.03690 90 3PZ -0.19028 0.22797 -0.02987 -0.94068 -0.31412 91 4XX -0.07136 0.29064 0.08340 0.01318 -0.12706 92 4YY -0.05812 -0.10265 -0.08031 -0.11252 -0.05754 93 4ZZ 0.11235 -0.10037 0.01060 0.11486 0.17802 94 4XY -0.09955 -0.13916 -0.06412 -0.05290 -0.09697 95 4XZ 0.05206 0.12063 0.06229 -0.06536 -0.08470 96 4YZ 0.12757 0.12833 0.00742 -0.10055 0.30188 97 10 H 1S 0.09348 0.19054 0.06184 -0.02677 0.16452 98 2S -0.03515 -0.07880 0.03508 0.31750 0.09413 99 11 H 1S 0.07678 0.07772 -0.00876 -0.16564 0.00190 100 2S 0.06470 0.09311 -0.04562 -0.16672 -0.05069 101 12 H 1S 0.07685 0.08033 0.00258 0.16493 0.00203 102 2S 0.06442 0.09578 -0.03433 0.16817 -0.05053 103 13 C 1S 0.00951 0.01238 -0.00664 -0.01262 -0.00686 104 2S -0.08212 -0.02293 -0.11945 0.43431 0.32507 105 2PX -0.00369 0.05826 0.04814 -0.22688 -0.02679 106 2PY -0.01083 0.01218 -0.02118 -0.01820 0.12086 107 2PZ -0.03050 -0.01087 -0.00612 0.09501 0.08812 108 3S 0.08503 -0.39080 0.14891 -0.00487 -0.11331 109 3PX -0.13958 0.18125 -0.19539 0.62084 0.30891 110 3PY -0.00402 0.01022 0.03832 -0.06230 -0.25545 111 3PZ -0.01461 0.06822 0.00297 0.42142 0.05471 112 4XX -0.03192 0.09669 0.04829 -0.02977 0.15296 113 4YY 0.09134 0.06135 -0.01414 0.10632 -0.22031 114 4ZZ -0.05026 -0.13539 -0.03962 -0.11595 0.04195 115 4XY 0.12122 0.00980 0.05064 0.13139 -0.18687 116 4XZ -0.20134 0.01664 -0.04105 0.27525 0.20257 117 4YZ 0.03207 -0.20453 0.03712 0.26714 -0.24682 118 14 H 1S 0.17319 -0.07712 0.03246 -0.16388 -0.31941 119 2S -0.02161 0.00138 0.06461 -0.17878 -0.01296 120 15 H 1S 0.02083 0.21969 -0.03711 0.04994 0.11534 121 2S -0.03191 0.02367 0.03055 0.17936 -0.00333 122 16 C 1S 0.00949 0.01255 -0.00574 0.01290 -0.00684 123 2S -0.08132 -0.02867 -0.14908 -0.42527 0.32519 124 2PX -0.00416 0.06135 0.06371 0.22238 -0.02660 125 2PY 0.01093 -0.01254 0.01996 -0.01915 -0.12099 126 2PZ -0.03035 -0.01219 -0.01270 -0.09430 0.08804 127 3S 0.08482 -0.39076 0.14841 0.00003 -0.11420 128 3PX -0.13819 0.17281 -0.23798 -0.60891 0.30778 129 3PY 0.00454 -0.01075 -0.04288 -0.05974 0.25617 130 3PZ -0.01340 0.06271 -0.02629 -0.42114 0.05397 131 4XX -0.03165 0.09697 0.05027 0.02536 0.15250 132 4YY 0.09132 0.05970 -0.02154 -0.10602 -0.22051 133 4ZZ -0.05054 -0.13357 -0.03152 0.12010 0.04260 134 4XY -0.12121 -0.00849 -0.04106 0.13454 0.18712 135 4XZ -0.20098 0.01300 -0.06025 -0.27326 0.20268 136 4YZ -0.03248 0.20833 -0.01878 0.26589 0.24688 137 17 H 1S 0.17276 -0.07479 0.04389 0.16288 -0.31917 138 2S -0.02215 0.00365 0.07691 0.17387 -0.01257 139 18 H 1S 0.02101 0.21904 -0.04053 -0.04984 0.11513 140 2S -0.03147 0.02133 0.01820 -0.18115 -0.00364 141 19 C 1S -0.03453 0.01465 -0.05083 0.00165 -0.02309 142 2S -0.13504 0.10405 -0.09127 0.00204 -0.08903 143 2PX 0.05071 -0.07509 0.11922 -0.00375 0.01958 144 2PY 0.00006 0.00048 0.00236 0.06436 0.00007 145 2PZ -0.00093 -0.03344 -0.14979 0.00550 0.00123 146 3S 0.74989 -0.65847 1.60633 -0.05040 0.54201 147 3PX -0.12737 -0.70971 -0.08267 0.00816 0.44179 148 3PY 0.00005 -0.00007 -0.00105 -0.03048 -0.00005 149 3PZ -0.36971 -0.53880 -0.32742 0.01480 0.24996 150 4XX 0.14543 0.32265 0.15112 -0.00737 -0.11785 151 4YY -0.27917 -0.03758 -0.11958 0.00434 -0.08541 152 4ZZ 0.12586 -0.29003 0.01099 0.00164 0.19570 153 4XY -0.00011 -0.00058 -0.00378 -0.10084 -0.00011 154 4XZ 0.10466 0.03905 0.28379 -0.01022 0.05893 155 4YZ -0.00011 0.00035 0.00096 0.02504 -0.00015 156 20 H 1S -0.12643 0.46997 -0.16849 0.00252 -0.34516 157 2S 0.10060 0.25222 -0.04994 0.00007 -0.05264 158 21 H 1S -0.28739 -0.33762 -0.45525 0.01805 0.07936 159 2S -0.18200 -0.17734 -0.18553 0.00768 0.12471 160 22 O 1S -0.01185 -0.01215 0.02783 0.00443 -0.00091 161 2S 0.43036 -0.26050 0.27526 0.19344 0.12763 162 2PX 0.12004 -0.09766 -0.23861 -0.00528 0.02281 163 2PY -0.08109 0.02958 -0.05357 -0.07605 -0.01156 164 2PZ -0.11663 -0.08484 0.10703 -0.05228 0.07604 165 3S -0.69105 0.77382 -1.02638 -0.72521 -0.19719 166 3PX -0.10902 0.29447 0.40723 -0.14451 -0.03475 167 3PY 0.04399 -0.19444 0.39619 0.18950 0.03406 168 3PZ 0.22975 0.28976 -0.14472 0.15612 -0.21644 169 4XX -0.03184 -0.09250 0.01661 0.05455 -0.01076 170 4YY 0.13187 -0.12543 0.05429 0.01832 0.06618 171 4ZZ 0.02944 0.08273 0.10343 0.02381 -0.02839 172 4XY -0.10776 -0.18783 -0.21025 0.01857 0.00015 173 4XZ 0.18640 0.02595 -0.01997 0.06350 -0.02963 174 4YZ -0.05489 -0.25439 0.04984 -0.01299 0.12290 175 23 O 1S -0.01185 -0.01227 0.02748 -0.00620 -0.00095 176 2S 0.43058 -0.26409 0.26201 -0.20795 0.12678 177 2PX 0.12035 -0.09756 -0.23734 0.02339 0.02270 178 2PY 0.08121 -0.03073 0.04829 -0.07915 0.01132 179 2PZ -0.11677 -0.08420 0.11038 0.04571 0.07616 180 3S -0.69143 0.78702 -0.97579 0.78266 -0.19456 181 3PX -0.10939 0.29703 0.41565 0.11148 -0.03413 182 3PY -0.04409 0.19768 -0.38292 0.21370 -0.03327 183 3PZ 0.22970 0.28764 -0.15557 -0.14947 -0.21689 184 4XX -0.03210 -0.09352 0.01285 -0.05439 -0.01103 185 4YY 0.13213 -0.12614 0.05286 -0.02006 0.06614 186 4ZZ 0.02961 0.08264 0.10177 -0.03214 -0.02856 187 4XY 0.10753 0.18795 0.21039 0.00129 -0.00023 188 4XZ 0.18652 0.02557 -0.02422 -0.06218 -0.02953 189 4YZ 0.05497 0.25388 -0.05040 -0.01291 -0.12299 146 147 148 149 150 V V V V V Eigenvalues -- 2.09495 2.12020 2.15212 2.17241 2.19873 1 1 C 1S 0.01659 0.00290 -0.03111 0.01159 -0.02915 2 2S 0.25118 -0.01350 -0.57945 0.24849 -0.73119 3 2PX 0.08338 -0.00370 -0.00569 0.19976 0.01052 4 2PY 0.01761 0.02462 0.23574 0.01163 -0.00178 5 2PZ -0.01582 -0.01800 -0.09599 -0.02549 -0.12571 6 3S -0.67166 -0.13059 0.63885 -0.82604 2.30240 7 3PX -0.24803 0.02344 -0.30722 -0.60732 -0.13400 8 3PY -0.15531 -0.13010 -0.47916 -0.37097 -0.65505 9 3PZ -0.13475 0.10654 0.40152 -0.14748 0.77848 10 4XX -0.11839 -0.07009 0.12955 0.02788 0.23200 11 4YY 0.05736 -0.02723 0.22392 -0.00759 -0.02918 12 4ZZ 0.01707 0.11035 -0.37306 -0.11119 -0.13300 13 4XY -0.01670 -0.00780 -0.03255 -0.12934 -0.07819 14 4XZ -0.23218 0.06099 -0.07860 -0.35652 -0.04294 15 4YZ -0.03896 0.01595 -0.05254 -0.13078 -0.13720 16 2 C 1S -0.02949 0.00279 -0.00071 -0.02504 0.01611 17 2S -0.58923 -0.11502 0.22813 -0.22657 -0.11625 18 2PX 0.03578 -0.08805 -0.03189 0.04319 -0.01562 19 2PY 0.05600 0.04286 -0.06132 -0.06215 0.10267 20 2PZ 0.01369 0.12551 0.03443 0.04555 -0.02962 21 3S 1.82258 0.31201 -0.24673 0.98209 -0.02737 22 3PX -0.00289 -0.12717 0.00671 -0.28364 0.38901 23 3PY -1.01966 -0.06643 0.32732 0.07499 -0.40129 24 3PZ 0.27177 0.05390 -0.09914 -0.34623 0.31494 25 4XX 0.27787 0.12714 -0.09862 0.03653 -0.02291 26 4YY -0.29867 0.01089 0.08834 -0.10877 -0.12309 27 4ZZ 0.09453 -0.13335 -0.04466 0.08508 0.14159 28 4XY -0.07398 -0.03843 -0.05431 -0.02065 -0.15214 29 4XZ 0.06881 -0.05254 0.02076 0.26261 -0.09311 30 4YZ -0.11477 -0.04488 0.00704 0.20699 -0.23814 31 3 C 1S -0.02970 0.00280 -0.00045 0.02462 -0.01603 32 2S -0.59210 -0.11460 0.23077 0.22169 0.11702 33 2PX 0.03619 -0.08808 -0.03224 -0.04273 0.01569 34 2PY -0.05591 -0.04293 0.06115 -0.06238 0.10278 35 2PZ 0.01395 0.12547 0.03416 -0.04550 0.02957 36 3S 1.83396 0.31089 -0.25820 -0.96454 0.02373 37 3PX -0.00424 -0.12678 0.00740 0.28186 -0.38818 38 3PY 1.02259 0.06534 -0.33034 0.08180 -0.40295 39 3PZ 0.27153 0.05301 -0.09784 0.34700 -0.31539 40 4XX 0.27857 0.12723 -0.09900 -0.03558 0.02283 41 4YY -0.29924 0.01099 0.08937 0.10707 0.12341 42 4ZZ 0.09476 -0.13354 -0.04522 -0.08400 -0.14179 43 4XY 0.07437 0.03872 0.05372 -0.02057 -0.15229 44 4XZ 0.06990 -0.05251 0.01975 -0.26246 0.09307 45 4YZ 0.11355 0.04449 -0.00618 0.20712 -0.23806 46 4 C 1S 0.01674 0.00294 -0.03120 -0.01118 0.02912 47 2S 0.25474 -0.01288 -0.58106 -0.24292 0.73093 48 2PX 0.08426 -0.00374 -0.00668 -0.19941 -0.01062 49 2PY -0.01779 -0.02463 -0.23565 0.01269 -0.00171 50 2PZ -0.01548 -0.01786 -0.09613 0.02586 0.12586 51 3S -0.68565 -0.13209 0.64486 0.81462 -2.30093 52 3PX -0.24838 0.02331 -0.30471 0.60776 0.13479 53 3PY 0.15285 0.12983 0.47666 -0.37138 -0.65488 54 3PZ -0.13932 0.10648 0.40297 0.14263 -0.77896 55 4XX -0.11895 -0.07032 0.12947 -0.02906 -0.23155 56 4YY 0.05718 -0.02723 0.22378 0.00734 0.02910 57 4ZZ 0.01707 0.11071 -0.37235 0.11256 0.13271 58 4XY 0.01750 0.00773 0.03166 -0.12934 -0.07847 59 4XZ -0.23366 0.06167 -0.07679 0.35575 0.04363 60 4YZ 0.03967 -0.01592 0.05221 -0.13025 -0.13765 61 5 H 1S -0.01151 0.03032 0.04162 0.08176 -0.04542 62 2S 0.16519 0.11107 0.19312 0.21546 0.17336 63 6 H 1S -0.01162 0.03056 0.04092 -0.08188 0.04579 64 2S 0.16505 0.11103 0.19194 -0.21547 -0.17397 65 7 C 1S 0.02593 0.01821 0.00522 0.00465 0.00502 66 2S 0.13214 0.54353 0.15376 0.26836 0.03311 67 2PX -0.03264 -0.00703 -0.00885 -0.00499 -0.04905 68 2PY -0.06693 -0.19020 -0.02317 -0.03907 -0.02214 69 2PZ 0.01102 -0.05193 -0.03028 -0.12376 0.08656 70 3S -1.17573 -0.63669 0.05499 -0.51327 -0.70217 71 3PX -0.12259 -0.03362 0.02006 0.01375 -0.18661 72 3PY -0.08478 0.24273 0.06950 -0.07615 0.33797 73 3PZ 0.45231 0.37859 0.08071 0.11301 0.07080 74 4XX 0.06229 0.23577 0.06817 -0.04889 -0.23717 75 4YY 0.06315 -0.29416 -0.04360 0.09309 -0.04962 76 4ZZ -0.11326 0.08151 -0.01354 -0.00842 0.20419 77 4XY 0.05261 0.00758 -0.07735 0.20263 0.16210 78 4XZ 0.27051 -0.03322 -0.08522 0.24555 -0.04707 79 4YZ -0.16781 0.11630 0.10830 0.09751 -0.02826 80 8 H 1S 0.26678 -0.09297 -0.11983 0.15423 -0.02508 81 2S -0.09494 -0.05101 -0.00081 0.03303 -0.04767 82 9 C 1S 0.02593 0.01816 0.00516 -0.00448 -0.00506 83 2S 0.13350 0.54343 0.15220 -0.26778 -0.03404 84 2PX -0.03254 -0.00708 -0.00880 0.00476 0.04913 85 2PY 0.06704 0.19036 0.02289 -0.03866 -0.02245 86 2PZ 0.01053 -0.05203 -0.02989 0.12407 -0.08649 87 3S -1.18184 -0.63374 0.06259 0.50436 0.70432 88 3PX -0.12444 -0.03316 0.02105 -0.01426 0.18673 89 3PY 0.08412 -0.24235 -0.06851 -0.07462 0.33868 90 3PZ 0.45517 0.37761 0.07809 -0.11028 -0.07181 91 4XX 0.06186 0.23596 0.06840 0.04960 0.23659 92 4YY 0.06323 -0.29377 -0.04378 -0.09291 0.05032 93 4ZZ -0.11286 0.08102 -0.01366 0.00770 -0.20430 94 4XY -0.05303 -0.00674 0.07845 0.20230 0.16217 95 4XZ 0.27184 -0.03293 -0.08628 -0.24313 0.04698 96 4YZ 0.16794 -0.11649 -0.10810 0.09823 -0.02804 97 10 H 1S 0.26724 -0.09285 -0.12056 -0.15200 0.02504 98 2S -0.09542 -0.05089 -0.00048 -0.03334 0.04804 99 11 H 1S 0.20620 -0.05720 -0.10531 0.04646 -0.13469 100 2S 0.21359 -0.00825 -0.09289 0.17750 -0.15616 101 12 H 1S 0.20636 -0.05703 -0.10526 -0.04611 0.13475 102 2S 0.21383 -0.00804 -0.09313 -0.17638 0.15579 103 13 C 1S 0.02583 -0.00246 -0.00957 0.00228 -0.01358 104 2S -0.10138 -0.21533 0.03994 0.12324 -0.18856 105 2PX 0.10608 0.03940 -0.05127 -0.03452 0.01048 106 2PY -0.00211 -0.03632 -0.00759 0.05636 -0.04301 107 2PZ -0.06912 -0.00630 0.00083 0.01069 0.02842 108 3S -0.58040 0.20819 0.11799 -0.10707 0.80735 109 3PX -0.00804 -0.03046 0.04903 -0.02932 0.04789 110 3PY 0.00824 0.06473 0.03906 -0.18973 0.28825 111 3PZ -0.39661 0.35236 0.15579 0.05219 -0.04787 112 4XX -0.08645 0.38141 0.00192 0.06806 -0.07224 113 4YY 0.14930 0.04965 -0.02931 0.08425 -0.02318 114 4ZZ 0.01809 -0.41977 -0.01483 -0.17956 0.13223 115 4XY 0.18571 -0.03291 -0.05143 0.20026 -0.12575 116 4XZ 0.06115 -0.13728 -0.00262 -0.06945 0.20543 117 4YZ 0.14090 -0.22347 -0.02117 0.08808 -0.13748 118 14 H 1S 0.19743 -0.17367 -0.04716 0.07806 -0.16899 119 2S 0.10681 -0.03900 -0.07108 -0.07979 0.06057 120 15 H 1S -0.10176 0.37413 0.02648 0.08568 -0.10781 121 2S -0.05675 0.02319 0.07067 -0.02129 -0.06784 122 16 C 1S 0.02572 -0.00247 -0.00946 -0.00209 0.01358 123 2S -0.10206 -0.21517 0.04034 -0.12307 0.18870 124 2PX 0.10577 0.03930 -0.05088 0.03526 -0.01060 125 2PY 0.00199 0.03622 0.00778 0.05622 -0.04294 126 2PZ -0.06897 -0.00634 0.00067 -0.01098 -0.02848 127 3S -0.57388 0.20793 0.11184 0.10164 -0.80681 128 3PX -0.00876 -0.03021 0.05011 0.03072 -0.04827 129 3PY -0.00831 -0.06464 -0.03874 -0.18962 0.28810 130 3PZ -0.39537 0.35344 0.15407 -0.05497 0.04816 131 4XX -0.08635 0.38169 0.00158 -0.06916 0.07181 132 4YY 0.14967 0.04952 -0.02973 -0.08348 0.02329 133 4ZZ 0.01755 -0.41998 -0.01400 0.18043 -0.13200 134 4XY -0.18693 0.03268 0.05233 0.19961 -0.12554 135 4XZ 0.06084 -0.13698 -0.00210 0.07069 -0.20543 136 4YZ -0.14077 0.22336 0.02185 0.08745 -0.13777 137 17 H 1S 0.19740 -0.17372 -0.04717 -0.07746 0.16935 138 2S 0.10612 -0.03940 -0.07045 0.08056 -0.06072 139 18 H 1S -0.10188 0.37442 0.02645 -0.08625 0.10732 140 2S -0.05687 0.02365 0.07067 0.02101 0.06798 141 19 C 1S -0.00748 -0.00346 0.01160 -0.00005 0.00000 142 2S -0.04831 -0.28179 0.48244 -0.00201 0.00005 143 2PX -0.02544 -0.07679 0.07817 -0.00049 0.00007 144 2PY 0.00014 -0.00010 -0.00008 -0.05719 -0.01052 145 2PZ 0.00717 0.03051 -0.05319 0.00016 0.00001 146 3S 0.21755 0.50192 -0.63141 0.00283 0.00000 147 3PX 0.57770 0.77454 -0.44568 0.00342 -0.00041 148 3PY -0.00029 -0.00005 -0.00006 0.08351 -0.01245 149 3PZ 0.66313 0.46149 0.47076 0.00032 -0.00068 150 4XX -0.22458 -0.19238 0.20049 -0.00077 0.00035 151 4YY -0.02404 0.11706 -0.30159 0.00104 0.00011 152 4ZZ 0.26202 0.12070 0.08917 -0.00014 -0.00049 153 4XY 0.00007 0.00011 -0.00041 -0.06435 -0.26312 154 4XZ 0.14673 -0.07487 0.62935 -0.00179 -0.00031 155 4YZ 0.00011 -0.00009 -0.00052 -0.18922 -0.31058 156 20 H 1S -0.45776 -0.28981 -0.21987 -0.00029 0.00036 157 2S -0.18416 -0.22755 0.00030 -0.00062 0.00020 158 21 H 1S 0.21990 0.27946 -0.30642 0.00147 -0.00017 159 2S 0.28192 0.26289 0.09251 0.00069 -0.00026 160 22 O 1S -0.00356 0.00386 -0.00875 0.00861 0.01351 161 2S -0.04856 0.04728 0.24158 -0.30078 0.03130 162 2PX -0.03462 0.07015 -0.06870 -0.14752 -0.06994 163 2PY -0.01834 0.01860 -0.13363 0.07931 0.04103 164 2PZ 0.09016 0.04343 0.06248 0.04417 0.01333 165 3S 0.13686 -0.24065 -0.35006 0.39511 -0.58061 166 3PX 0.04376 -0.14064 -0.12377 0.33821 -0.08156 167 3PY 0.04554 0.08592 0.17887 -0.07222 0.04981 168 3PZ -0.26174 -0.25555 0.05404 -0.03274 0.11011 169 4XX 0.10540 0.06277 0.25660 0.03221 -0.04899 170 4YY 0.00574 0.06043 -0.00063 -0.08897 0.06163 171 4ZZ -0.15720 -0.09840 -0.22754 -0.00988 0.03956 172 4XY 0.10815 0.15281 0.04594 -0.03839 -0.20122 173 4XZ 0.00834 -0.04062 0.10696 -0.12221 -0.17765 174 4YZ 0.15741 0.12251 0.07266 -0.07729 -0.18636 175 23 O 1S -0.00361 0.00384 -0.00878 -0.00858 -0.01349 176 2S -0.05082 0.04753 0.24335 0.29843 -0.03136 177 2PX -0.03530 0.07020 -0.06788 0.14777 0.06994 178 2PY 0.01793 -0.01832 0.13385 0.07857 0.04110 179 2PZ 0.09030 0.04326 0.06230 -0.04414 -0.01342 180 3S 0.14326 -0.24057 -0.35316 -0.39058 0.58059 181 3PX 0.04644 -0.14039 -0.12586 -0.33660 0.08160 182 3PY -0.04413 -0.08611 -0.17926 -0.07139 0.04988 183 3PZ -0.26223 -0.25548 0.05434 0.03088 -0.10976 184 4XX 0.10546 0.06293 0.25650 -0.03224 0.04911 185 4YY 0.00510 0.06036 0.00005 0.08887 -0.06157 186 4ZZ -0.15758 -0.09840 -0.22767 0.00954 -0.03958 187 4XY -0.10813 -0.15292 -0.04606 -0.03892 -0.20141 188 4XZ 0.00858 -0.04030 0.10740 0.12188 0.17763 189 4YZ -0.15712 -0.12231 -0.07276 -0.07721 -0.18632 151 152 153 154 155 V V V V V Eigenvalues -- 2.24158 2.24888 2.28818 2.29746 2.31931 1 1 C 1S 0.02617 0.02519 -0.00758 0.00426 0.01106 2 2S 0.35405 0.47121 -0.48844 -0.25139 0.23415 3 2PX -0.01345 -0.08237 0.08779 0.02984 0.03103 4 2PY -0.09537 0.08785 -0.00599 0.09530 -0.07729 5 2PZ 0.01140 0.15615 -0.13554 -0.05228 0.00530 6 3S -0.70174 -2.17497 1.66952 0.07444 -0.33061 7 3PX 0.02968 0.96781 -0.62460 -0.10434 0.07112 8 3PY 0.00070 1.27626 -1.07407 -0.18507 0.11246 9 3PZ -0.33113 -1.12972 0.72324 0.20119 -0.25168 10 4XX 0.14917 -0.04576 0.19930 -0.26575 0.07414 11 4YY -0.10720 -0.06748 -0.01399 0.16528 -0.04969 12 4ZZ -0.03387 0.08006 -0.09723 0.15754 -0.05951 13 4XY -0.07472 -0.07350 -0.02820 -0.01172 -0.00407 14 4XZ 0.11241 0.27487 -0.12198 -0.11787 0.05656 15 4YZ -0.11857 -0.24945 0.00347 0.07308 -0.10173 16 2 C 1S -0.01721 0.00625 0.01536 0.00814 0.00244 17 2S -0.33572 0.29244 0.03760 -0.16181 -0.02250 18 2PX 0.00019 0.06412 -0.01893 -0.00226 0.01664 19 2PY 0.03978 -0.08947 0.01521 0.03106 -0.01198 20 2PZ 0.01947 -0.11711 0.03059 0.01261 -0.05532 21 3S 0.94416 -1.22655 -0.78251 0.17266 -0.19502 22 3PX -0.39284 -0.41605 -0.39446 -0.34985 -0.17463 23 3PY -0.10282 0.93349 0.54379 0.12240 0.10024 24 3PZ 0.02505 -0.05685 -0.36590 -0.06381 -0.06943 25 4XX -0.21201 -0.12728 -0.16183 0.02601 0.40818 26 4YY 0.17554 0.07054 0.13138 0.26417 -0.07826 27 4ZZ 0.06498 0.01350 0.02736 -0.24384 -0.32641 28 4XY 0.13876 0.14814 0.24683 0.23998 0.30683 29 4XZ -0.01692 -0.00763 -0.15531 -0.10982 -0.15478 30 4YZ 0.16762 0.12796 0.07665 0.11702 -0.10792 31 3 C 1S -0.01720 -0.00619 -0.01540 0.00791 0.00220 32 2S -0.33640 -0.29145 -0.03349 -0.16180 -0.02615 33 2PX -0.00001 -0.06427 0.01910 -0.00203 0.01719 34 2PY -0.03999 -0.08953 0.01587 -0.03085 0.01147 35 2PZ 0.01999 0.11718 -0.03099 0.01195 -0.05550 36 3S 0.94722 1.22457 0.77416 0.18440 -0.18316 37 3PX -0.39172 0.41628 0.40042 -0.34166 -0.17310 38 3PY 0.10544 0.93396 0.54344 -0.11256 -0.09391 39 3PZ 0.02558 0.05837 0.36619 -0.05702 -0.07038 40 4XX -0.21121 0.12751 0.16133 0.02946 0.40877 41 4YY 0.17492 -0.07112 -0.13599 0.26130 -0.07961 42 4ZZ 0.06492 -0.01319 -0.02326 -0.24447 -0.32549 43 4XY -0.13841 0.14905 0.25097 -0.23552 -0.30624 44 4XZ -0.01612 0.00798 0.15731 -0.10712 -0.15556 45 4YZ -0.16737 0.12834 0.07882 -0.11499 0.10858 46 4 C 1S 0.02607 -0.02531 0.00749 0.00430 0.01113 47 2S 0.35322 -0.47204 0.49213 -0.24308 0.23490 48 2PX -0.01277 0.08242 -0.08827 0.02833 0.03107 49 2PY 0.09562 0.08772 -0.00442 -0.09513 0.07723 50 2PZ 0.01108 -0.15606 0.13642 -0.04998 0.00520 51 3S -0.69602 2.17691 -1.66937 0.04901 -0.33361 52 3PX 0.02629 -0.96829 0.62696 -0.09427 0.06963 53 3PY 0.00381 1.27533 -1.07660 0.16712 -0.11104 54 3PZ -0.32707 1.13216 -0.72752 0.19003 -0.25176 55 4XX 0.14891 0.04503 -0.19416 -0.26942 0.07437 56 4YY -0.10727 0.06799 0.01113 0.16591 -0.04999 57 4ZZ -0.03375 -0.07999 0.09409 0.15894 -0.05962 58 4XY 0.07472 -0.07312 -0.02884 0.01100 0.00417 59 4XZ 0.11100 -0.27543 0.12460 -0.11568 0.05594 60 4YZ 0.11824 -0.24934 0.00444 -0.07342 0.10185 61 5 H 1S 0.04318 -0.23950 0.13412 -0.00684 -0.04242 62 2S -0.05129 -0.50976 0.34842 0.09082 -0.06695 63 6 H 1S 0.04397 0.23902 -0.13375 -0.00903 -0.04193 64 2S -0.04916 0.51059 -0.35058 0.08504 -0.06585 65 7 C 1S 0.00867 -0.02931 -0.00089 0.00179 -0.01540 66 2S 0.29509 -0.26868 -0.04137 0.31626 -0.28666 67 2PX -0.01382 -0.02909 -0.01906 0.05414 0.05156 68 2PY -0.11333 -0.03370 0.00062 -0.03993 0.14893 69 2PZ -0.03826 0.01135 0.04060 -0.11025 0.05540 70 3S -0.67399 2.16197 0.61309 -0.23350 0.36036 71 3PX 0.08424 0.53399 0.56545 0.12368 0.16452 72 3PY -0.05428 -0.94776 -0.05987 0.10878 -0.13810 73 3PZ 0.17531 -0.97393 -0.22155 0.25264 -0.21440 74 4XX 0.22405 -0.00862 0.17104 0.21859 -0.02953 75 4YY -0.22624 0.05405 0.00997 -0.07493 0.23850 76 4ZZ 0.00065 -0.03078 -0.18545 -0.18838 -0.24884 77 4XY 0.07031 -0.00994 -0.10116 0.12126 0.18067 78 4XZ 0.05640 -0.02734 -0.39271 -0.24129 -0.25830 79 4YZ -0.06392 -0.00094 -0.09819 -0.04034 -0.03193 80 8 H 1S 0.13625 0.07993 -0.04520 0.01999 0.03069 81 2S 0.02310 0.34655 0.13322 -0.08999 0.07136 82 9 C 1S 0.00879 0.02931 0.00078 0.00183 -0.01541 83 2S 0.29656 0.26861 0.03470 0.31674 -0.28706 84 2PX -0.01378 0.02913 0.01825 0.05447 0.05164 85 2PY 0.11325 -0.03364 -0.00057 0.03995 -0.14857 86 2PZ -0.03857 -0.01135 -0.03861 -0.11078 0.05611 87 3S -0.68258 -2.16161 -0.60492 -0.24475 0.35425 88 3PX 0.08139 -0.53412 -0.56701 0.11364 0.16387 89 3PY 0.05057 -0.94922 -0.05852 -0.11093 0.13606 90 3PZ 0.17918 0.97340 0.21499 0.25606 -0.21186 91 4XX 0.22396 0.00806 -0.17565 0.21592 -0.02976 92 4YY -0.22652 -0.05403 -0.00820 -0.07563 0.23821 93 4ZZ 0.00104 0.03139 0.18904 -0.18496 -0.24863 94 4XY -0.07089 -0.00932 -0.09956 -0.12210 -0.17910 95 4XZ 0.05718 0.02770 0.39607 -0.23425 -0.25872 96 4YZ 0.06337 -0.00143 -0.09882 0.03885 0.03361 97 10 H 1S 0.13616 -0.08051 0.04441 0.02081 0.03065 98 2S 0.02158 -0.34674 -0.13114 -0.09242 0.07068 99 11 H 1S -0.15881 0.09224 0.08959 -0.15013 0.08093 100 2S -0.06831 0.27409 0.13060 -0.08712 -0.06720 101 12 H 1S -0.15953 -0.09184 -0.08688 -0.15227 0.08033 102 2S -0.06898 -0.27373 -0.12934 -0.08969 -0.06828 103 13 C 1S -0.00394 0.00807 0.03094 -0.00946 -0.00559 104 2S 0.03270 -0.11545 0.09185 -0.03241 0.15293 105 2PX -0.01708 0.09394 0.02983 -0.01549 0.00030 106 2PY -0.00342 -0.00115 -0.06461 0.00192 0.08207 107 2PZ -0.01226 -0.03870 -0.03572 -0.01809 0.01952 108 3S -0.03296 -0.59743 -1.10819 0.20187 -0.01505 109 3PX 0.01984 -0.10639 0.10051 -0.12472 -0.06265 110 3PY -0.03734 -0.01444 -0.42674 -0.03642 -0.06593 111 3PZ 0.02045 -0.21406 -0.39820 0.09113 -0.09046 112 4XX -0.31021 0.18296 0.14328 -0.17941 0.21009 113 4YY -0.00281 -0.04486 -0.16558 -0.06778 -0.19316 114 4ZZ 0.29168 -0.11238 0.06613 0.23715 -0.05639 115 4XY 0.08770 0.09330 0.19721 0.10201 -0.03938 116 4XZ -0.11171 -0.07354 0.12658 -0.15333 0.03687 117 4YZ -0.02467 0.10890 0.35666 0.05928 0.10657 118 14 H 1S 0.15906 0.06406 0.09481 0.14274 -0.05965 119 2S -0.03936 0.07987 -0.01223 -0.01362 0.09915 120 15 H 1S -0.13885 0.03958 -0.14784 -0.15737 -0.02955 121 2S 0.06693 -0.01784 -0.02812 0.06776 -0.04717 122 16 C 1S -0.00393 -0.00806 -0.03081 -0.01002 -0.00577 123 2S 0.03405 0.11477 -0.09083 -0.03395 0.15121 124 2PX -0.01747 -0.09389 -0.02970 -0.01607 -0.00005 125 2PY 0.00332 -0.00104 -0.06466 -0.00311 -0.08211 126 2PZ -0.01204 0.03877 0.03621 -0.01749 0.01951 127 3S -0.03341 0.59828 1.10530 0.22181 -0.00374 128 3PX 0.02063 0.10598 -0.09849 -0.12578 -0.06481 129 3PY 0.03737 -0.01474 -0.42786 0.02829 0.06469 130 3PZ 0.02046 0.21414 0.39643 0.09878 -0.08815 131 4XX -0.31086 -0.18190 -0.13960 -0.18189 0.20942 132 4YY -0.00251 0.04520 0.16600 -0.06466 -0.19285 133 4ZZ 0.29176 0.11117 -0.07028 0.23569 -0.05587 134 4XY -0.08758 0.09322 0.19913 -0.09832 0.03856 135 4XZ -0.11193 0.07340 -0.12404 -0.15580 0.03664 136 4YZ 0.02464 0.10919 0.35783 -0.05316 -0.10678 137 17 H 1S 0.15916 -0.06461 -0.09768 0.14086 -0.05958 138 2S -0.03949 -0.07976 0.01259 -0.01362 0.09837 139 18 H 1S -0.13875 -0.03869 0.15080 -0.15448 -0.03053 140 2S 0.06694 0.01728 0.02690 0.06840 -0.04707 141 19 C 1S -0.00996 0.00002 -0.00007 0.00867 -0.00426 142 2S -0.39420 0.00074 0.00026 -0.01755 -0.12069 143 2PX -0.09464 0.00015 0.00081 -0.08617 -0.02756 144 2PY 0.00002 -0.00945 -0.01720 -0.00023 -0.00001 145 2PZ 0.01443 -0.00009 -0.00019 0.02660 -0.00001 146 3S 0.68479 -0.00130 0.00177 -0.24772 0.15336 147 3PX 0.77219 -0.00118 -0.00191 0.15724 0.19528 148 3PY -0.00002 -0.05188 0.08877 0.00070 -0.00021 149 3PZ 0.18453 -0.00004 -0.00305 0.30721 0.06641 150 4XX 0.14475 0.00008 0.00216 -0.24392 0.24423 151 4YY 0.16602 -0.00014 0.00068 -0.08254 0.06491 152 4ZZ -0.25717 -0.00004 -0.00316 0.36046 -0.28846 153 4XY -0.00024 -0.40679 0.06424 0.00037 -0.00023 154 4XZ -0.21571 0.00028 -0.00157 0.17741 -0.03511 155 4YZ -0.00008 -0.38387 -0.04226 -0.00073 0.00002 156 20 H 1S -0.00526 0.00006 0.00288 -0.30744 0.12740 157 2S -0.22176 0.00019 -0.00033 0.06111 -0.13110 158 21 H 1S 0.12902 -0.00026 -0.00098 0.10256 -0.05974 159 2S 0.24224 -0.00026 -0.00148 0.14128 0.10453 160 22 O 1S 0.00893 -0.02273 0.01859 -0.01010 -0.00591 161 2S -0.10994 -0.02345 -0.04606 0.05572 -0.08417 162 2PX 0.02610 0.07515 -0.08304 0.02073 0.02171 163 2PY 0.05568 -0.03679 0.05781 -0.01075 0.02651 164 2PZ 0.00351 -0.10358 0.04094 0.03916 -0.00038 165 3S 0.09380 0.86255 -0.50512 -0.03586 0.27680 166 3PX 0.10056 0.21887 -0.00644 -0.15965 0.07415 167 3PY 0.01472 -0.18780 0.08529 -0.04192 -0.08643 168 3PZ -0.15881 0.12976 -0.01085 -0.11061 -0.06678 169 4XX 0.33871 -0.21109 0.11569 -0.26238 0.16503 170 4YY 0.00521 -0.02416 0.01025 0.06464 -0.01451 171 4ZZ -0.32185 0.16822 -0.06724 0.15555 -0.20161 172 4XY 0.14763 -0.22457 -0.03923 -0.05172 0.06829 173 4XZ 0.10581 0.19847 -0.17288 -0.18834 0.03891 174 4YZ 0.05708 -0.23391 -0.03454 0.01499 0.10141 175 23 O 1S 0.00900 0.02271 -0.01843 -0.01040 -0.00587 176 2S -0.11031 0.02379 0.04513 0.05677 -0.08452 177 2PX 0.02568 -0.07527 0.08274 0.02212 0.02148 178 2PY -0.05581 -0.03674 0.05769 0.01180 -0.02647 179 2PZ 0.00385 0.10359 -0.04165 0.03842 -0.00028 180 3S 0.09192 -0.86297 0.50592 -0.02849 0.27715 181 3PX 0.10041 -0.21920 0.00901 -0.15997 0.07483 182 3PY -0.01510 -0.18779 0.08480 0.04311 0.08610 183 3PZ -0.15936 -0.12939 0.01311 -0.11014 -0.06703 184 4XX 0.33905 0.21025 -0.11104 -0.26437 0.16574 185 4YY 0.00499 0.02423 -0.01138 0.06461 -0.01470 186 4ZZ -0.32189 -0.16750 0.06444 0.15670 -0.20203 187 4XY -0.14825 -0.22400 -0.04015 0.05080 -0.06869 188 4XZ 0.10466 -0.19882 0.17600 -0.18501 0.03888 189 4YZ -0.05726 -0.23367 -0.03410 -0.01595 -0.10128 156 157 158 159 160 V V V V V Eigenvalues -- 2.32810 2.36712 2.40700 2.41052 2.44796 1 1 C 1S -0.01748 -0.01723 0.00518 0.00178 -0.02234 2 2S -0.14298 -0.44163 0.06130 -0.22923 0.35350 3 2PX -0.01156 0.01066 0.00498 0.01459 -0.06172 4 2PY -0.02764 -0.04010 0.00826 -0.02393 -0.15983 5 2PZ 0.01182 -0.08132 -0.00198 -0.07651 0.05005 6 3S 0.96406 1.61468 -0.16596 0.43044 0.73743 7 3PX 0.15281 -0.16342 -0.16998 -0.03880 -0.87806 8 3PY -0.04547 -0.69900 -0.12096 -0.27083 -0.88744 9 3PZ 0.34056 0.49664 -0.07516 0.12795 -0.01802 10 4XX -0.05721 0.13140 0.28697 0.09401 0.28413 11 4YY 0.03878 0.02812 -0.01453 0.01145 0.24207 12 4ZZ 0.03228 -0.07815 -0.26954 -0.05689 -0.61347 13 4XY 0.00934 0.06412 -0.06512 0.03270 0.30920 14 4XZ 0.15859 0.02685 0.08991 0.01775 0.09909 15 4YZ 0.02590 0.07719 -0.00943 0.05606 0.17877 16 2 C 1S 0.03402 0.01588 0.00693 -0.04253 -0.01490 17 2S 0.46867 0.19609 0.02005 -0.30334 -0.01109 18 2PX 0.00575 -0.06692 -0.02103 0.18568 -0.02735 19 2PY -0.00870 -0.04271 -0.00442 0.02301 -0.01733 20 2PZ -0.12662 0.05218 -0.00133 -0.18574 0.01657 21 3S -2.88668 -0.07156 -0.24859 1.57753 0.00742 22 3PX -0.18409 0.13168 -0.19266 0.50481 -0.23332 23 3PY 1.44359 0.19914 0.19850 -0.69782 0.25683 24 3PZ 0.09961 -0.05497 0.00025 -0.06466 -0.05233 25 4XX -0.35503 -0.04312 0.10086 -0.21938 -0.01322 26 4YY 0.06165 0.27552 -0.14228 0.00263 -0.04674 27 4ZZ 0.19507 -0.19732 0.03317 0.19110 0.02442 28 4XY -0.03685 -0.17014 0.13483 -0.22300 -0.00057 29 4XZ -0.05501 -0.09427 0.03822 -0.14825 0.05193 30 4YZ -0.02869 0.21396 0.01987 0.00995 -0.03970 31 3 C 1S -0.03387 -0.01574 0.00684 0.04264 0.01542 32 2S -0.46754 -0.19481 0.01867 0.30405 0.01287 33 2PX -0.00585 0.06699 -0.02072 -0.18591 0.02650 34 2PY -0.00891 -0.04273 0.00413 0.02274 -0.01795 35 2PZ 0.12665 -0.05222 -0.00135 0.18587 -0.01625 36 3S 2.88185 0.06569 -0.24408 -1.58192 -0.02333 37 3PX 0.18331 -0.13096 -0.19180 -0.50461 0.23187 38 3PY 1.44262 0.19662 -0.19586 -0.69977 0.25270 39 3PZ -0.09858 0.05473 -0.00060 0.06446 0.05089 40 4XX 0.35426 0.04182 0.10088 0.22108 0.01443 41 4YY -0.06108 -0.27560 -0.14244 -0.00379 0.04388 42 4ZZ -0.19485 0.19856 0.03341 -0.19161 -0.02247 43 4XY -0.03624 -0.16924 -0.13434 -0.22392 -0.00272 44 4XZ 0.05540 0.09468 0.03781 0.14789 -0.04927 45 4YZ -0.02909 0.21302 -0.02002 0.01069 -0.04031 46 4 C 1S 0.01737 0.01714 0.00513 -0.00180 0.02236 47 2S 0.14215 0.44022 0.06086 0.22936 -0.35399 48 2PX 0.01157 -0.01071 0.00496 -0.01452 0.06263 49 2PY -0.02785 -0.04039 -0.00813 -0.02391 -0.15994 50 2PZ -0.01176 0.08130 -0.00222 0.07655 -0.05026 51 3S -0.96147 -1.61168 -0.16307 -0.42999 -0.73796 52 3PX -0.15299 0.16377 -0.17110 0.03881 0.87719 53 3PY -0.04478 -0.69852 0.12368 -0.27109 -0.88631 54 3PZ -0.33917 -0.49613 -0.07392 -0.12814 0.01806 55 4XX 0.05752 -0.13129 0.28668 -0.09377 -0.28482 56 4YY -0.03909 -0.02820 -0.01430 -0.01173 -0.24192 57 4ZZ -0.03231 0.07828 -0.26953 0.05679 0.61414 58 4XY 0.00950 0.06392 0.06468 0.03255 0.30915 59 4XZ -0.15839 -0.02648 0.08949 -0.01739 -0.09896 60 4YZ 0.02548 0.07659 0.00928 0.05571 0.17726 61 5 H 1S -0.01822 0.06551 0.12746 0.05368 0.26100 62 2S -0.04926 0.13923 0.00803 0.06812 0.17992 63 6 H 1S 0.01855 -0.06522 0.12763 -0.05341 -0.26010 64 2S 0.04945 -0.13957 0.00920 -0.06842 -0.17982 65 7 C 1S -0.02210 0.00220 -0.00614 -0.01937 0.01221 66 2S -0.53030 0.16932 0.00666 -0.17797 -0.02757 67 2PX -0.05537 0.00955 -0.01712 -0.02282 -0.03139 68 2PY -0.05406 0.05523 0.01615 -0.12518 0.05017 69 2PZ 0.08150 -0.12251 0.01364 0.12018 0.01859 70 3S 3.08467 0.05254 0.05321 0.24679 -0.01215 71 3PX 0.43207 0.01310 0.12682 0.09971 0.17054 72 3PY -1.04590 -0.19288 -0.08126 -0.33058 -0.14566 73 3PZ -1.68043 0.18354 -0.12089 -0.17770 -0.18922 74 4XX -0.13870 0.10629 -0.03276 -0.24668 0.07951 75 4YY 0.02981 0.06275 -0.02612 0.15668 -0.08658 76 4ZZ 0.19190 -0.11976 0.03273 0.08654 0.03232 77 4XY 0.48354 0.12187 0.02262 -0.36985 0.04032 78 4XZ 0.08046 -0.13458 -0.09344 0.06345 0.10918 79 4YZ 0.10194 0.28035 0.03550 -0.28466 0.01358 80 8 H 1S 0.15263 -0.10668 -0.01238 0.06304 0.10369 81 2S 0.42742 0.05616 0.08090 0.13455 0.09643 82 9 C 1S 0.02207 -0.00225 -0.00617 0.01931 -0.01242 83 2S 0.53066 -0.16921 0.00658 0.17712 0.02616 84 2PX 0.05556 -0.00969 -0.01711 0.02301 0.03151 85 2PY -0.05384 0.05520 -0.01590 -0.12537 0.05025 86 2PZ -0.08184 0.12224 0.01386 -0.12000 -0.01867 87 3S -3.08311 -0.04973 0.05129 -0.24468 0.02130 88 3PX -0.43165 -0.01283 0.12652 -0.09873 -0.16974 89 3PY -1.04817 -0.19328 0.08058 -0.33054 -0.14806 90 3PZ 1.67917 -0.18507 -0.11984 0.17641 0.18561 91 4XX 0.13773 -0.10710 -0.03307 0.24716 -0.08095 92 4YY -0.02968 -0.06359 -0.02575 -0.15649 0.08571 93 4ZZ -0.19101 0.12144 0.03262 -0.08735 -0.02988 94 4XY 0.48410 0.12228 -0.02205 -0.36962 0.04100 95 4XZ -0.08015 0.13452 -0.09375 -0.06444 -0.11096 96 4YZ 0.10185 0.28031 -0.03530 -0.28515 0.01293 97 10 H 1S -0.15316 0.10622 -0.01257 -0.06338 -0.10578 98 2S -0.42745 -0.05591 0.08068 -0.13420 -0.09593 99 11 H 1S 0.07668 0.17529 0.07560 0.02768 0.06195 100 2S 0.25349 -0.00206 -0.09272 -0.13936 0.05341 101 12 H 1S -0.07680 -0.17551 0.07550 -0.02692 -0.05927 102 2S -0.25336 0.00183 -0.09334 0.13891 -0.05430 103 13 C 1S 0.03348 -0.02652 -0.01185 -0.07381 0.02388 104 2S 0.30453 0.00247 -0.00717 -0.46070 0.18082 105 2PX 0.06306 0.00120 -0.01236 -0.06116 -0.02386 106 2PY 0.00036 0.06727 0.00799 0.12110 -0.02465 107 2PZ -0.04942 0.03913 0.02353 0.02293 -0.01915 108 3S -2.20207 0.43861 0.24950 2.83553 -0.90162 109 3PX 0.51889 -0.29067 -0.14537 -0.61795 0.32516 110 3PY -0.34051 0.36258 -0.03027 0.67902 -0.37911 111 3PZ -0.29341 0.20025 0.05432 0.92410 -0.00338 112 4XX 0.19237 0.07870 0.04033 0.12016 0.02529 113 4YY -0.03359 0.16781 -0.08017 0.27669 -0.07832 114 4ZZ -0.19495 -0.29572 0.00998 -0.41941 0.05532 115 4XY 0.11215 -0.48150 0.00011 0.12127 0.08770 116 4XZ 0.10213 -0.15983 -0.08751 -0.35483 0.02495 117 4YZ 0.18248 0.04475 0.01466 -0.05345 0.00529 118 14 H 1S 0.04240 -0.10636 0.01178 -0.09772 0.01740 119 2S 0.04474 0.18483 0.02997 -0.04930 -0.10838 120 15 H 1S 0.15962 0.15544 -0.02688 0.15464 0.05207 121 2S 0.04558 0.04050 0.00657 0.06408 -0.00304 122 16 C 1S -0.03353 0.02647 -0.01199 0.07373 -0.02415 123 2S -0.30510 -0.00269 -0.00772 0.46059 -0.18237 124 2PX -0.06327 -0.00149 -0.01258 0.06094 0.02335 125 2PY 0.00057 0.06758 -0.00820 0.12112 -0.02423 126 2PZ 0.04957 -0.03886 0.02362 -0.02265 0.01981 127 3S 2.20399 -0.43687 0.25512 -2.83353 0.90899 128 3PX -0.51947 0.29002 -0.14727 0.61649 -0.32912 129 3PY -0.34117 0.36286 0.02876 0.68057 -0.37879 130 3PZ 0.29352 -0.19895 0.05496 -0.92287 0.00517 131 4XX -0.19252 -0.07866 0.03974 -0.11996 -0.02500 132 4YY 0.03374 -0.16826 -0.07967 -0.27702 0.07751 133 4ZZ 0.19492 0.29603 0.00994 0.41946 -0.05483 134 4XY 0.11185 -0.48157 -0.00030 0.12100 0.08669 135 4XZ -0.10290 0.15861 -0.08819 0.35403 -0.02844 136 4YZ 0.18260 0.04480 -0.01545 -0.05421 0.00564 137 17 H 1S -0.04235 0.10640 0.01230 0.09782 -0.01646 138 2S -0.04488 -0.18514 0.02989 0.04954 0.10876 139 18 H 1S -0.15944 -0.15526 -0.02756 -0.15486 -0.05248 140 2S -0.04571 -0.04038 0.00680 -0.06405 0.00306 141 19 C 1S 0.00002 0.00001 0.00019 0.00000 0.00003 142 2S 0.00069 0.00039 -0.06578 0.00000 0.00072 143 2PX 0.00025 0.00013 0.00560 0.00003 0.00015 144 2PY 0.02574 -0.00216 -0.00001 -0.02894 0.07765 145 2PZ -0.00006 0.00001 0.02307 0.00000 0.00003 146 3S -0.00075 -0.00058 0.15644 0.00005 -0.00129 147 3PX -0.00110 -0.00075 0.08328 -0.00010 -0.00131 148 3PY -0.08857 -0.00619 -0.00003 0.00242 0.06633 149 3PZ -0.00058 -0.00038 -0.10292 -0.00020 0.00001 150 4XX 0.00010 -0.00006 -0.64935 -0.00011 0.00075 151 4YY -0.00019 -0.00009 -0.00442 -0.00004 -0.00009 152 4ZZ -0.00003 0.00007 0.67042 0.00015 -0.00082 153 4XY 0.14322 -0.06449 -0.00005 -0.00586 0.01064 154 4XZ 0.00005 0.00006 -0.20035 -0.00011 0.00049 155 4YZ 0.26069 -0.07559 -0.00035 0.04334 -0.06958 156 20 H 1S 0.00042 0.00010 -0.34648 -0.00001 0.00063 157 2S 0.00024 0.00029 0.16757 0.00010 -0.00003 158 21 H 1S -0.00025 -0.00011 0.36053 0.00005 -0.00058 159 2S -0.00042 -0.00031 -0.14000 -0.00012 -0.00021 160 22 O 1S -0.00830 0.00679 0.00927 0.00079 0.00634 161 2S 0.22637 0.00470 -0.00025 -0.06608 0.22447 162 2PX 0.10348 -0.03490 -0.05285 -0.02861 -0.01956 163 2PY -0.03065 0.00520 0.00269 -0.00368 -0.07716 164 2PZ 0.02763 0.00504 -0.04024 0.01659 -0.06475 165 3S -0.40619 -0.31823 -0.14669 0.05118 -0.63783 166 3PX -0.33563 -0.03830 0.16138 0.05127 0.07164 167 3PY 0.03632 0.08047 0.09909 0.00886 0.36050 168 3PZ -0.07758 0.03639 0.19967 -0.03074 0.27185 169 4XX -0.00280 0.02788 0.19044 0.06295 0.33742 170 4YY 0.09359 0.00249 -0.03521 0.01029 -0.12409 171 4ZZ -0.09339 0.00245 -0.11298 -0.06963 -0.15860 172 4XY 0.07893 -0.05788 -0.23292 -0.00113 0.01105 173 4XZ -0.06083 -0.09491 0.10348 -0.08478 0.23389 174 4YZ 0.15031 -0.07538 -0.40108 -0.00798 -0.28007 175 23 O 1S 0.00836 -0.00678 0.00929 -0.00078 -0.00639 176 2S -0.22598 -0.00432 -0.00023 0.06611 -0.22476 177 2PX -0.10359 0.03489 -0.05293 0.02858 0.01946 178 2PY -0.03051 0.00532 -0.00261 -0.00363 -0.07710 179 2PZ -0.02770 -0.00506 -0.04014 -0.01666 0.06498 180 3S 0.40479 0.31721 -0.14741 -0.05142 0.63923 181 3PX 0.33533 0.03782 0.16146 -0.05117 -0.07176 182 3PY 0.03581 0.08032 -0.09970 0.00874 0.36101 183 3PZ 0.07814 -0.03596 0.19933 0.03099 -0.27213 184 4XX 0.00266 -0.02821 0.19022 -0.06283 -0.33793 185 4YY -0.09390 -0.00242 -0.03576 -0.01030 0.12431 186 4ZZ 0.09425 -0.00201 -0.11211 0.06956 0.15850 187 4XY 0.07890 -0.05788 0.23272 -0.00114 0.01072 188 4XZ 0.06101 0.09477 0.10302 0.08485 -0.23458 189 4YZ 0.15019 -0.07526 0.40119 -0.00787 -0.28106 161 162 163 164 165 V V V V V Eigenvalues -- 2.45853 2.46222 2.51505 2.54845 2.59469 1 1 C 1S 0.01157 -0.00062 0.05244 -0.03565 0.02897 2 2S -0.04578 -0.03150 0.75190 -0.66468 0.03362 3 2PX 0.05037 -0.07868 -0.13400 0.05362 0.16715 4 2PY 0.02946 -0.00381 0.13376 -0.01153 -0.12864 5 2PZ -0.02216 0.00046 0.16653 -0.07247 -0.05443 6 3S -0.35744 0.04631 -3.54887 2.24174 -0.59914 7 3PX -0.10113 0.09066 0.63142 0.45538 0.40695 8 3PY 0.37198 0.04252 1.49520 -0.70628 0.22781 9 3PZ 0.04086 -0.07400 -1.68506 0.56241 -0.44082 10 4XX 0.13650 0.08504 0.12247 0.20524 -0.12558 11 4YY -0.04357 -0.02209 -0.17002 0.00784 0.09033 12 4ZZ -0.04275 -0.05751 -0.08408 -0.12163 0.06606 13 4XY -0.21141 -0.00210 -0.23810 -0.35521 -0.05630 14 4XZ 0.07582 0.04382 -0.09394 0.24817 0.33166 15 4YZ -0.23449 0.00559 -0.22350 -0.26952 0.01846 16 2 C 1S 0.00725 -0.05897 -0.06445 0.03101 -0.01899 17 2S 0.04499 -0.15950 -1.25616 1.00209 -0.01426 18 2PX -0.04629 0.09052 0.05866 0.02168 0.01026 19 2PY -0.03962 -0.07882 0.19781 -0.21293 -0.03149 20 2PZ -0.00748 -0.04946 -0.02423 0.04011 0.04287 21 3S -0.02047 1.79181 3.64918 -2.08689 0.35103 22 3PX -0.10208 0.20424 0.14036 0.04153 0.09898 23 3PY 0.10438 -0.45334 -1.87970 1.33168 -0.25740 24 3PZ 0.36474 0.09968 -0.11701 -0.25932 -0.02297 25 4XX 0.06883 -0.12477 0.07107 -0.10364 -0.01813 26 4YY -0.05070 0.39084 0.03456 0.02836 -0.18702 27 4ZZ 0.00314 -0.29893 0.11887 -0.15904 0.20202 28 4XY 0.16812 -0.29311 -0.03173 -0.14245 0.01692 29 4XZ 0.04704 -0.32822 -0.07510 0.00168 -0.18633 30 4YZ 0.02233 -0.09160 0.02070 -0.04327 -0.04112 31 3 C 1S -0.00725 -0.05838 0.06465 -0.03103 -0.01899 32 2S -0.04462 -0.15046 1.25646 -1.00194 -0.01235 33 2PX 0.04625 0.09019 -0.05958 -0.02123 0.01011 34 2PY -0.03961 0.08028 0.19744 -0.21281 0.03206 35 2PZ 0.00752 -0.04938 0.02467 -0.04022 0.04327 36 3S 0.01953 1.76469 -3.65538 2.08741 0.34980 37 3PX 0.10227 0.20397 -0.14148 -0.04128 0.09863 38 3PY 0.10480 0.44110 -1.88125 1.33152 0.25560 39 3PZ -0.36438 0.09955 0.11650 0.26032 -0.02241 40 4XX -0.06931 -0.12487 -0.06940 0.10366 -0.01836 41 4YY 0.05065 0.39092 -0.03796 -0.02803 -0.18711 42 4ZZ -0.00276 -0.30003 -0.11710 0.15867 0.20174 43 4XY 0.16825 0.29263 -0.03403 -0.14182 -0.01654 44 4XZ -0.04670 -0.32714 0.07685 -0.00247 -0.18638 45 4YZ 0.02247 0.09156 0.02099 -0.04339 0.04086 46 4 C 1S -0.01155 -0.00063 -0.05243 0.03560 0.02889 47 2S 0.04520 -0.03833 -0.75001 0.66412 0.03175 48 2PX -0.05013 -0.07702 0.13395 -0.05341 0.16751 49 2PY 0.02946 0.00293 0.13419 -0.01158 0.12914 50 2PZ 0.02205 -0.00085 -0.16618 0.07239 -0.05487 51 3S 0.35775 0.05808 3.54719 -2.24067 -0.59230 52 3PX 0.10159 0.09340 -0.63314 -0.45440 0.40552 53 3PY 0.37186 -0.04157 1.49304 -0.70562 -0.22325 54 3PZ -0.04027 -0.06432 1.68603 -0.56271 -0.43767 55 4XX -0.13724 0.08258 -0.12304 -0.20528 -0.12560 56 4YY 0.04427 -0.02374 0.16997 -0.00756 0.09104 57 4ZZ 0.04304 -0.05179 0.08416 0.12139 0.06596 58 4XY -0.21154 0.00341 -0.23837 -0.35513 0.05555 59 4XZ -0.07605 0.04326 0.09237 -0.24788 0.33194 60 4YZ -0.23437 -0.00533 -0.22289 -0.26968 -0.01808 61 5 H 1S -0.02031 -0.00602 -0.15814 -0.07874 0.02105 62 2S -0.08722 -0.05457 -0.53040 0.09059 -0.18113 63 6 H 1S 0.01984 -0.00692 0.15748 0.07859 0.02138 64 2S 0.08741 -0.05291 0.53099 -0.09044 -0.17963 65 7 C 1S 0.00279 0.02282 -0.02884 0.02678 0.00486 66 2S 0.18427 0.16493 -0.44619 0.28728 -0.33223 67 2PX 0.01539 -0.01077 -0.04598 0.01442 0.00137 68 2PY -0.01866 0.02167 -0.07633 0.09329 -0.04590 69 2PZ -0.03701 -0.00198 0.17235 -0.11361 0.14571 70 3S -0.44741 -0.95157 -0.24459 0.13135 0.11431 71 3PX -0.04434 -0.07623 -0.32191 0.24293 -0.13578 72 3PY -0.09463 -0.21476 -0.35479 0.38884 -0.03422 73 3PZ 0.35789 0.38799 0.25934 -0.31069 -0.04077 74 4XX 0.05726 0.15174 -0.19013 0.18379 0.06807 75 4YY 0.02322 0.12947 0.12396 -0.15354 0.00858 76 4ZZ -0.13445 -0.30129 0.12245 -0.05076 0.02290 77 4XY -0.05409 0.09897 0.03286 -0.02789 -0.01707 78 4XZ -0.00022 0.20138 -0.10325 0.13929 0.06513 79 4YZ -0.09545 -0.08940 0.14099 0.00521 0.12366 80 8 H 1S 0.05271 0.24199 -0.14253 0.08362 -0.05052 81 2S -0.07899 -0.07064 0.04243 0.02028 -0.01167 82 9 C 1S -0.00279 0.02286 0.02877 -0.02677 0.00503 83 2S -0.18448 0.16808 0.44507 -0.28722 -0.33026 84 2PX -0.01540 -0.01014 0.04593 -0.01442 0.00137 85 2PY -0.01860 -0.02178 -0.07592 0.09316 0.04561 86 2PZ 0.03703 -0.00362 -0.17193 0.11367 0.14545 87 3S 0.44784 -0.94661 0.24730 -0.13160 0.10786 88 3PX 0.04421 -0.07558 0.32299 -0.24380 -0.13585 89 3PY -0.09453 0.21093 -0.35472 0.38850 0.03190 90 3PZ -0.35795 0.38662 -0.26093 0.31107 -0.03824 91 4XX -0.05729 0.15211 0.18970 -0.18376 0.06880 92 4YY -0.02326 0.12922 -0.12461 0.15359 0.00841 93 4ZZ 0.13460 -0.30186 -0.12122 0.05063 0.02208 94 4XY -0.05392 -0.09882 0.03364 -0.02820 0.01752 95 4XZ 0.00040 0.20135 0.10204 -0.13915 0.06583 96 4YZ -0.09574 0.09043 0.14037 0.00514 -0.12322 97 10 H 1S -0.05290 0.24188 0.14142 -0.08356 -0.05003 98 2S 0.07888 -0.07156 -0.04188 -0.02038 -0.01241 99 11 H 1S -0.06057 -0.34284 -0.00310 0.11384 0.10008 100 2S 0.06053 0.13191 -0.34100 0.31259 0.07032 101 12 H 1S 0.06069 -0.34327 0.00558 -0.11416 0.10035 102 2S -0.06047 0.13435 0.33993 -0.31238 0.07082 103 13 C 1S 0.03317 0.03206 -0.07346 0.00612 0.01461 104 2S 0.09559 0.18410 -0.79857 0.02219 0.04983 105 2PX 0.00944 0.06438 -0.05972 0.13054 0.04272 106 2PY -0.07482 0.04912 0.01236 0.04640 0.05086 107 2PZ -0.01335 -0.08490 0.04874 0.00376 -0.02752 108 3S -0.95326 -0.89409 4.24675 -1.02098 -0.31489 109 3PX 0.60154 0.47894 -0.95450 -0.42433 0.17411 110 3PY -0.33752 0.09495 1.08623 -0.22622 -0.00030 111 3PZ 0.24951 -0.26655 0.63884 -0.79471 -0.08838 112 4XX 0.49791 -0.01924 -0.03664 -0.30188 -0.03595 113 4YY -0.19433 0.10413 0.07055 0.10427 -0.00181 114 4ZZ -0.25623 -0.08855 0.09188 0.19399 0.06008 115 4XY -0.13706 -0.10686 -0.17590 0.11430 -0.08928 116 4XZ 0.25891 0.43505 -0.08878 -0.20099 0.07377 117 4YZ -0.35799 0.04535 0.26925 0.01629 0.02266 118 14 H 1S -0.39735 -0.11037 -0.16575 0.38454 -0.02965 119 2S -0.03361 -0.03419 -0.01244 0.22539 -0.00404 120 15 H 1S 0.40620 0.04823 -0.33351 -0.19889 0.00524 121 2S -0.06999 0.01163 0.04066 -0.11699 -0.02088 122 16 C 1S -0.03317 0.03242 0.07329 -0.00607 0.01475 123 2S -0.09572 0.18838 0.79736 -0.02185 0.05109 124 2PX -0.00941 0.06516 0.05941 -0.13048 0.04279 125 2PY -0.07482 -0.04916 0.01266 0.04623 -0.05058 126 2PZ 0.01330 -0.08511 -0.04830 -0.00383 -0.02754 127 3S 0.95363 -0.91800 -4.24121 1.01944 -0.32123 128 3PX -0.60133 0.48277 0.95102 0.42499 0.17500 129 3PY -0.33762 -0.08904 1.08836 -0.22699 0.00314 130 3PZ -0.24999 -0.27228 -0.63609 0.79407 -0.08908 131 4XX -0.49753 -0.02089 0.03716 0.30154 -0.03584 132 4YY 0.19478 0.10460 -0.07194 -0.10398 -0.00233 133 4ZZ 0.25546 -0.08812 -0.09080 -0.19399 0.06033 134 4XY -0.13733 0.10528 -0.17655 0.11470 0.08889 135 4XZ -0.25929 0.43542 0.08608 0.20186 0.07377 136 4YZ -0.35829 -0.04305 0.26937 0.01653 -0.02199 137 17 H 1S 0.39736 -0.10840 0.16631 -0.38467 -0.02941 138 2S 0.03358 -0.03330 0.01275 -0.22543 -0.00395 139 18 H 1S -0.40616 0.04933 0.33305 0.19907 0.00565 140 2S 0.06982 0.01119 -0.04066 0.11681 -0.02107 141 19 C 1S 0.00003 -0.00179 -0.00010 0.00005 0.07924 142 2S 0.00011 -0.16501 0.00052 -0.00006 -0.30890 143 2PX -0.00012 -0.04953 0.00047 -0.00015 -0.37046 144 2PY -0.01938 0.00047 0.08635 -0.04170 -0.00001 145 2PZ 0.00010 0.01364 -0.00041 0.00015 0.34568 146 3S -0.00131 0.21320 0.00209 -0.00124 -2.09105 147 3PX -0.00039 0.24778 0.00069 -0.00050 -0.83662 148 3PY -0.03116 0.00049 0.12333 -0.06933 -0.00015 149 3PZ 0.00037 0.00746 -0.00035 0.00015 0.49614 150 4XX 0.00049 -0.17592 0.00055 0.00006 0.00523 151 4YY -0.00027 0.04830 -0.00021 -0.00023 0.08302 152 4ZZ -0.00022 0.17655 -0.00063 0.00025 0.08545 153 4XY 0.10624 0.00055 0.22076 0.02341 0.00001 154 4XZ 0.00040 -0.07118 -0.00056 0.00023 0.59920 155 4YZ 0.16754 -0.00002 0.07544 0.19576 -0.00002 156 20 H 1S 0.00024 -0.14036 0.00032 0.00008 0.09115 157 2S -0.00004 0.02934 -0.00042 0.00010 0.08920 158 21 H 1S -0.00028 0.12320 -0.00024 -0.00004 -0.04782 159 2S 0.00020 0.04313 0.00000 0.00001 0.06090 160 22 O 1S 0.00180 0.00627 -0.00248 0.00050 -0.05318 161 2S -0.05556 -0.00116 -0.06045 -0.10261 -0.85904 162 2PX -0.02027 0.00674 0.00921 -0.02394 0.01060 163 2PY 0.02937 0.01646 -0.01304 0.02705 0.10172 164 2PZ -0.01423 -0.02201 0.00465 0.01364 -0.01966 165 3S 0.03195 -0.09284 0.82572 0.01572 2.75834 166 3PX 0.00708 0.00186 0.31662 -0.07332 0.18906 167 3PY -0.11613 0.01234 -0.06277 -0.10335 -1.20376 168 3PZ 0.07818 0.03875 -0.05385 0.00159 0.03504 169 4XX 0.20473 0.02859 0.19173 0.16204 -0.23319 170 4YY 0.04501 0.03602 -0.07619 0.13396 0.41772 171 4ZZ -0.24370 -0.02495 -0.15423 -0.28092 -0.43616 172 4XY -0.00339 -0.03768 0.04939 -0.06567 -0.07629 173 4XZ 0.08674 0.06837 0.33884 0.00564 -0.20697 174 4YZ 0.06683 -0.09311 0.06496 0.05612 -0.08503 175 23 O 1S -0.00188 0.00627 0.00257 -0.00056 -0.05319 176 2S 0.05503 -0.00288 0.06203 0.10188 -0.85942 177 2PX 0.02039 0.00662 -0.00923 0.02397 0.01056 178 2PY 0.02935 -0.01721 -0.01283 0.02703 -0.10172 179 2PZ 0.01434 -0.02142 -0.00461 -0.01365 -0.01982 180 3S -0.02961 -0.09240 -0.83052 -0.01324 2.75786 181 3PX -0.00750 0.00007 -0.31669 0.07326 0.18841 182 3PY -0.11504 -0.00992 -0.06504 -0.10238 1.20389 183 3PZ -0.07863 0.03663 0.05358 -0.00160 0.03617 184 4XX -0.20533 0.02513 -0.19142 -0.16224 -0.23320 185 4YY -0.04505 0.03709 0.07506 -0.13393 0.41771 186 4ZZ 0.24387 -0.02270 0.15551 0.28085 -0.43602 187 4XY -0.00373 0.03809 0.04931 -0.06583 0.07616 188 4XZ -0.08733 0.06445 -0.33861 -0.00595 -0.20775 189 4YZ 0.06597 0.09129 0.06404 0.05584 0.08600 166 167 168 169 170 V V V V V Eigenvalues -- 2.63289 2.65851 2.68554 2.69546 2.70091 1 1 C 1S -0.00757 0.02832 -0.03038 -0.00383 0.03088 2 2S -0.13528 -0.01255 0.08642 -0.01229 0.07206 3 2PX -0.09629 -0.09868 -0.06032 -0.04107 -0.01480 4 2PY 0.03231 0.22583 -0.14252 0.01475 0.20938 5 2PZ -0.01819 0.01282 0.03740 0.02668 0.03805 6 3S 0.32412 -0.80242 0.80600 0.13585 -1.06194 7 3PX -0.09124 -0.28586 -0.06666 -0.06489 -0.02421 8 3PY 0.00165 0.49726 -0.40251 0.01526 0.72555 9 3PZ 0.18579 0.11606 -0.06514 0.03531 -0.14158 10 4XX 0.01758 0.21010 -0.15765 0.03028 0.27701 11 4YY -0.00627 -0.44961 0.31164 -0.01428 -0.45883 12 4ZZ 0.02529 0.23196 -0.18641 0.01036 0.13425 13 4XY 0.06234 -0.00046 -0.02782 -0.03058 -0.00413 14 4XZ -0.13572 -0.14524 -0.10560 -0.05335 0.03560 15 4YZ -0.00056 0.02946 -0.15099 0.01217 0.14478 16 2 C 1S -0.05182 -0.04731 0.00875 0.00439 -0.01678 17 2S 0.03321 -0.51765 -0.17103 -0.01770 0.16141 18 2PX -0.01484 -0.05974 0.04422 0.16361 0.07165 19 2PY -0.13888 0.01880 0.08520 0.07786 -0.06862 20 2PZ 0.17558 0.16441 -0.09813 -0.28879 -0.15752 21 3S 1.38316 3.08769 -0.07435 -0.43165 -0.38974 22 3PX 0.01774 0.12399 -0.28729 0.59384 0.20959 23 3PY -0.62315 -1.63686 -0.08959 0.12790 0.39683 24 3PZ 0.36039 0.49264 -0.09727 -0.92101 -0.24846 25 4XX -0.08000 -0.19286 0.16645 0.36265 0.24874 26 4YY -0.39040 0.18056 -0.03064 -0.23751 -0.09202 27 4ZZ 0.40169 0.08658 -0.16550 -0.19490 -0.24059 28 4XY 0.08099 -0.01517 0.21714 -0.30814 -0.00579 29 4XZ -0.56985 -0.16835 -0.11148 -0.15598 -0.26391 30 4YZ -0.18124 -0.21310 0.00691 0.62540 0.03789 31 3 C 1S -0.05190 0.04736 -0.00861 0.00427 0.01671 32 2S 0.03248 0.51769 0.17087 -0.01769 -0.16132 33 2PX -0.01496 0.05990 -0.04457 0.16377 -0.07123 34 2PY 0.13883 0.01890 0.08484 -0.07720 -0.06873 35 2PZ 0.17546 -0.16463 0.09827 -0.28892 0.15707 36 3S 1.38428 -3.08950 0.07124 -0.42879 0.39159 37 3PX 0.01777 -0.12225 0.28539 0.59471 -0.20793 38 3PY 0.62267 -1.63758 -0.09116 -0.12600 0.39761 39 3PZ 0.36006 -0.49427 0.09771 -0.92064 0.24748 40 4XX -0.07988 0.19316 -0.16706 0.36210 -0.24804 41 4YY -0.39071 -0.18058 0.03244 -0.23613 0.09128 42 4ZZ 0.40224 -0.08680 0.16460 -0.19576 0.24046 43 4XY -0.07995 -0.01475 0.21620 0.30922 -0.00536 44 4XZ -0.56960 0.16855 0.11387 -0.15592 0.26240 45 4YZ 0.17985 -0.21344 0.00741 -0.62536 0.03700 46 4 C 1S -0.00723 -0.02836 0.03041 -0.00366 -0.03092 47 2S -0.13362 0.01270 -0.08569 -0.01224 -0.07264 48 2PX -0.09604 0.09858 0.06050 -0.04087 0.01470 49 2PY -0.03358 0.22608 -0.14233 -0.01555 0.20936 50 2PZ -0.01790 -0.01259 -0.03749 0.02656 -0.03786 51 3S 0.31013 0.80308 -0.80752 0.12985 1.06319 52 3PX -0.08966 0.28603 0.06670 -0.06432 0.02411 53 3PY -0.00818 0.49637 -0.40247 -0.01849 0.72543 54 3PZ 0.18181 -0.11567 0.06386 0.03453 0.14282 55 4XX 0.01886 -0.21023 0.15760 0.03119 -0.27671 56 4YY -0.00870 0.44933 -0.31140 -0.01593 0.45845 57 4ZZ 0.02633 -0.23182 0.18598 0.01108 -0.13407 58 4XY -0.06163 -0.00085 -0.02763 0.03057 -0.00449 59 4XZ -0.13566 0.14530 0.10585 -0.05288 -0.03576 60 4YZ -0.00008 0.03030 -0.15158 -0.01299 0.14566 61 5 H 1S -0.06629 0.04600 -0.13298 -0.00841 0.12050 62 2S 0.08387 0.01453 0.03297 -0.03122 -0.22315 63 6 H 1S -0.06582 -0.04630 0.13329 -0.00778 -0.12080 64 2S 0.08203 -0.01488 -0.03327 -0.03193 0.22330 65 7 C 1S 0.03555 0.09155 0.00447 -0.02786 -0.05071 66 2S 0.11480 0.31517 0.01571 0.05832 -0.06205 67 2PX -0.08387 -0.03372 0.02754 0.09997 0.01260 68 2PY -0.28018 0.20396 0.11867 0.06458 -0.25804 69 2PZ 0.27821 0.11109 -0.00547 -0.24053 -0.01562 70 3S -1.09079 -4.71684 -0.52934 1.12609 1.95246 71 3PX -0.13937 -0.70237 0.16136 0.14386 0.11807 72 3PY -0.01261 1.45932 0.51882 0.41162 -0.73402 73 3PZ 0.59163 1.69819 -0.03014 -0.50791 -0.52701 74 4XX 0.27119 0.51709 0.14983 -0.09647 -0.23101 75 4YY -0.13590 -0.47755 -0.23247 -0.19922 0.48597 76 4ZZ -0.18653 -0.06294 0.02454 0.41997 -0.26837 77 4XY -0.08602 0.09103 0.27925 0.08756 0.29881 78 4XZ 0.00696 0.32999 -0.25907 -0.31842 -0.14653 79 4YZ 0.36408 -0.17779 -0.24300 -0.17070 0.00256 80 8 H 1S -0.09745 0.21313 0.07197 -0.12888 0.03605 81 2S -0.07021 -0.54917 -0.07507 0.11446 0.11650 82 9 C 1S 0.03531 -0.09158 -0.00452 -0.02788 0.05071 83 2S 0.11309 -0.31521 -0.01590 0.05856 0.06250 84 2PX -0.08430 0.03362 -0.02756 0.10004 -0.01230 85 2PY 0.28086 0.20396 0.11793 -0.06356 -0.25784 86 2PZ 0.27866 -0.11113 0.00509 -0.24043 0.01521 87 3S -1.08066 4.71839 0.53019 1.12641 -1.95211 88 3PX -0.13936 0.70174 -0.16153 0.14360 -0.11761 89 3PY 0.01698 1.46098 0.51941 -0.40963 -0.73535 90 3PZ 0.58855 -1.69783 0.02985 -0.50726 0.52646 91 4XX 0.26947 -0.51720 -0.15089 -0.09636 0.23064 92 4YY -0.13363 0.47774 0.23392 -0.19819 -0.48605 93 4ZZ -0.18680 0.06295 -0.02504 0.41900 0.26897 94 4XY 0.08726 0.09016 0.27858 -0.08779 0.29938 95 4XZ 0.00799 -0.33023 0.25992 -0.31828 0.14626 96 4YZ -0.36459 -0.17757 -0.24177 0.16962 0.00200 97 10 H 1S -0.09775 -0.21318 -0.07143 -0.12859 -0.03637 98 2S -0.06908 0.54938 0.07506 0.11431 -0.11646 99 11 H 1S 0.20998 0.06290 -0.04438 0.13689 -0.01757 100 2S 0.01885 -0.30946 0.07316 -0.07335 0.11244 101 12 H 1S 0.21011 -0.06272 0.04351 0.13705 0.01794 102 2S 0.01882 0.30897 -0.07314 -0.07362 -0.11232 103 13 C 1S 0.02361 -0.02330 -0.05020 0.03811 -0.00708 104 2S -0.05156 -0.08736 0.02090 -0.08351 0.14492 105 2PX 0.11307 -0.07840 0.00296 0.15160 -0.07187 106 2PY 0.10421 0.01489 0.20682 0.05651 -0.03660 107 2PZ -0.09523 0.05599 0.01594 -0.11319 0.04015 108 3S -0.38492 1.61433 1.00879 -0.72885 -0.34957 109 3PX 0.22017 -0.24530 0.00493 0.28602 0.05666 110 3PY -0.02423 0.41254 0.75994 0.23965 -0.50810 111 3PZ -0.10880 0.33155 -0.21398 -0.22877 0.18172 112 4XX -0.08084 0.03251 -0.36474 -0.11550 -0.03892 113 4YY -0.02722 0.05027 0.63549 0.13715 -0.07392 114 4ZZ 0.18261 -0.10446 -0.40311 0.04510 0.03800 115 4XY -0.17969 -0.06898 0.07941 -0.17836 0.27668 116 4XZ 0.12852 0.00582 0.03949 0.28833 -0.22567 117 4YZ 0.10536 0.03971 -0.12628 0.16691 -0.25664 118 14 H 1S -0.04113 -0.10358 0.07568 -0.00899 0.08892 119 2S -0.03317 -0.00453 -0.00866 0.00818 -0.14025 120 15 H 1S -0.07217 -0.00801 0.07845 -0.04885 0.10659 121 2S 0.06211 -0.05617 -0.08956 -0.01763 -0.04160 122 16 C 1S 0.02366 0.02330 0.05004 0.03819 0.00723 123 2S -0.05245 0.08725 -0.02066 -0.08312 -0.14502 124 2PX 0.11312 0.07841 -0.00373 0.15143 0.07244 125 2PY -0.10360 0.01501 0.20727 -0.05575 -0.03686 126 2PZ -0.09534 -0.05603 -0.01520 -0.11299 -0.04060 127 3S -0.38392 -1.61398 -1.00571 -0.73072 0.34669 128 3PX 0.21974 0.24508 -0.00694 0.28610 -0.05478 129 3PY 0.02576 0.41288 0.76021 -0.23679 -0.50848 130 3PZ -0.10742 -0.33071 0.21565 -0.22798 -0.18314 131 4XX -0.08070 -0.03257 0.36504 -0.11543 0.03809 132 4YY -0.02812 -0.05042 -0.63545 0.13615 0.07505 133 4ZZ 0.18386 0.10464 0.40239 0.04610 -0.03805 134 4XY 0.17968 -0.06887 0.07938 0.17755 0.27732 135 4XZ 0.12826 -0.00593 -0.04042 0.28789 0.22729 136 4YZ -0.10562 0.03941 -0.12675 -0.16619 -0.25681 137 17 H 1S -0.04135 0.10356 -0.07551 -0.00890 -0.08911 138 2S -0.03350 0.00441 0.00875 0.00801 0.14011 139 18 H 1S -0.07261 0.00792 -0.07823 -0.04889 -0.10666 140 2S 0.06234 0.05638 0.08948 -0.01764 0.04152 141 19 C 1S -0.02819 0.00001 0.00001 0.00510 0.00000 142 2S 0.02167 -0.00018 -0.00016 0.04200 0.00022 143 2PX 0.10629 -0.00014 -0.00009 -0.00356 0.00005 144 2PY -0.00027 0.23742 -0.02864 -0.00022 0.26355 145 2PZ -0.12238 0.00017 0.00005 0.01814 0.00005 146 3S 0.82254 -0.00021 -0.00019 -0.14166 -0.00003 147 3PX 0.39875 0.00014 -0.00006 -0.09490 0.00003 148 3PY -0.00047 0.38379 -0.07619 -0.00044 0.32373 149 3PZ -0.13748 0.00025 0.00017 -0.03404 -0.00006 150 4XX 0.03507 0.00013 -0.00013 0.02740 0.00011 151 4YY -0.06657 0.00016 0.00021 -0.03732 -0.00015 152 4ZZ 0.00599 -0.00023 -0.00003 -0.02052 -0.00002 153 4XY -0.00040 0.28753 -0.03969 -0.00027 0.29483 154 4XZ -0.21436 0.00023 0.00015 0.01660 -0.00007 155 4YZ 0.00026 -0.31448 0.05474 0.00032 -0.25024 156 20 H 1S -0.05738 -0.00004 0.00000 0.03389 -0.00003 157 2S -0.07438 0.00006 -0.00004 0.03106 0.00010 158 21 H 1S 0.00960 -0.00005 0.00004 -0.01944 -0.00003 159 2S 0.02428 0.00016 0.00002 -0.02395 0.00003 160 22 O 1S 0.01669 0.03421 -0.00355 0.00521 0.01774 161 2S 0.31780 0.21112 0.07597 0.00129 0.19141 162 2PX 0.00742 -0.04116 0.03341 -0.01504 -0.02102 163 2PY -0.03198 0.02009 -0.00960 -0.00925 0.00162 164 2PZ 0.00059 -0.00689 -0.01969 -0.00437 0.01399 165 3S -1.01925 -0.87067 -0.11749 -0.07191 -0.54245 166 3PX -0.11708 0.07622 -0.13800 -0.05731 0.14009 167 3PY 0.40851 0.30000 0.02446 0.02449 0.24722 168 3PZ -0.01748 -0.01588 0.10381 0.08852 -0.09924 169 4XX 0.05834 0.05380 -0.03427 -0.01355 0.09934 170 4YY -0.16230 -0.14818 0.03485 0.03592 -0.15099 171 4ZZ 0.18024 0.22798 -0.01180 0.00497 0.08061 172 4XY 0.03938 -0.06165 0.05115 0.07689 -0.11430 173 4XZ 0.03327 0.15793 0.06352 0.04871 0.11886 174 4YZ 0.04070 0.05201 -0.02807 -0.03173 0.09214 175 23 O 1S 0.01674 -0.03423 0.00352 0.00526 -0.01774 176 2S 0.31737 -0.21107 -0.07641 0.00118 -0.19106 177 2PX 0.00717 0.04129 -0.03340 -0.01518 0.02104 178 2PY 0.03186 0.02005 -0.00975 0.00916 0.00178 179 2PZ 0.00081 0.00686 0.01974 -0.00429 -0.01407 180 3S -1.01726 0.87075 0.11907 -0.07191 0.54140 181 3PX -0.11518 -0.07684 0.13836 -0.05644 -0.14051 182 3PY -0.40841 0.30040 0.02529 -0.02460 0.24641 183 3PZ -0.01870 0.01620 -0.10409 0.08797 0.09981 184 4XX 0.05890 -0.05395 0.03404 -0.01324 -0.09890 185 4YY -0.16276 0.14821 -0.03434 0.03557 0.15012 186 4ZZ 0.18012 -0.22798 0.01134 0.00521 -0.08016 187 4XY -0.03883 -0.06180 0.05153 -0.07644 -0.11466 188 4XZ 0.03375 -0.15819 -0.06344 0.04858 -0.11912 189 4YZ -0.04147 0.05228 -0.02817 0.03159 0.09251 171 172 173 174 175 V V V V V Eigenvalues -- 2.73518 2.75551 2.83976 2.85337 2.86958 1 1 C 1S 0.03035 0.01227 -0.04041 -0.11363 0.03965 2 2S -0.05118 0.01222 -0.14478 -0.92976 -0.15670 3 2PX 0.24521 0.08764 0.00948 -0.24763 0.34687 4 2PY -0.16198 0.18068 -0.28867 -0.14045 -0.10580 5 2PZ -0.12019 0.03961 -0.05562 -0.01610 -0.20697 6 3S -0.68270 -0.46052 1.88598 6.26383 -1.13100 7 3PX 0.20749 0.08292 -0.24687 -0.80073 0.47047 8 3PY -0.18129 0.61038 -0.88955 -2.33409 -0.35922 9 3PZ -0.19763 0.08301 0.46488 2.16558 -0.36771 10 4XX -0.04115 0.25488 -0.24353 -0.00501 -0.26465 11 4YY -0.04461 -0.45775 0.58712 0.28974 0.21284 12 4ZZ 0.11718 0.10466 -0.27788 -0.08960 0.00451 13 4XY 0.24008 -0.01343 -0.46085 0.16848 0.17632 14 4XZ 0.18078 0.14768 -0.01761 -0.35329 0.40110 15 4YZ -0.14882 0.15663 0.38896 -0.44525 -0.12452 16 2 C 1S -0.00330 0.08031 0.00173 0.05324 -0.00929 17 2S -0.05313 0.88637 -0.07814 0.90348 -0.07369 18 2PX 0.00498 -0.07543 0.01100 0.03439 -0.00018 19 2PY 0.00901 -0.00343 0.00636 -0.08643 0.01443 20 2PZ -0.01758 -0.11295 0.06097 -0.02153 -0.02437 21 3S 0.11673 -4.65003 0.31714 -2.78103 0.31233 22 3PX 0.01392 -0.39428 0.07816 0.38000 0.10389 23 3PY 0.00479 2.15361 -0.18892 1.32018 -0.11957 24 3PZ -0.12258 -0.17956 -0.00132 -0.23239 -0.25070 25 4XX 0.02242 -0.05568 -0.03772 -0.14051 0.04416 26 4YY 0.01938 -0.16882 0.03739 -0.04578 -0.02562 27 4ZZ -0.02503 -0.00292 0.06234 -0.05540 -0.01562 28 4XY -0.03679 0.15458 -0.03401 -0.16444 -0.05556 29 4XZ 0.02359 0.41364 -0.02553 0.02809 -0.01772 30 4YZ 0.01721 0.16435 -0.04054 0.08160 0.06347 31 3 C 1S -0.00388 -0.08034 -0.00172 -0.05318 -0.00938 32 2S -0.05880 -0.88603 0.07815 -0.90327 -0.07511 33 2PX 0.00551 0.07530 -0.01093 -0.03413 -0.00024 34 2PY -0.00887 -0.00311 0.00633 -0.08648 -0.01459 35 2PZ -0.01680 0.11331 -0.06093 0.02184 -0.02452 36 3S 0.14838 4.65248 -0.31808 2.77879 0.31513 37 3PX 0.01658 0.39238 -0.07794 -0.38108 0.10228 38 3PY 0.00952 2.15533 -0.18939 1.31906 0.12079 39 3PZ -0.12127 0.18260 0.00071 0.23410 -0.25025 40 4XX 0.02276 0.05469 0.03771 0.14021 0.04443 41 4YY 0.02043 0.16934 -0.03753 0.04590 -0.02568 42 4ZZ -0.02519 0.00349 -0.06231 0.05554 -0.01566 43 4XY 0.03777 0.15454 -0.03403 -0.16476 0.05507 44 4XZ 0.02076 -0.41479 0.02579 -0.02815 -0.01725 45 4YZ -0.01608 0.16469 -0.04063 0.08190 -0.06368 46 4 C 1S 0.03030 -0.01245 0.04042 0.11348 0.03994 47 2S -0.05171 -0.01296 0.14465 0.92936 -0.15448 48 2PX 0.24492 -0.08893 -0.00941 0.24679 0.34781 49 2PY 0.16335 0.17931 -0.28862 -0.14068 0.10559 50 2PZ -0.12056 -0.03885 0.05522 0.01639 -0.20706 51 3S -0.68014 0.46528 -1.88592 -6.25926 -1.14763 52 3PX 0.20645 -0.08438 0.24691 0.79993 0.47215 53 3PY 0.18549 0.61063 -0.88900 -2.33263 0.35361 54 3PZ -0.19771 -0.08017 -0.46570 -2.16648 -0.37297 55 4XX -0.04226 -0.25458 0.24374 0.00610 -0.26418 56 4YY -0.04215 0.45819 -0.58802 -0.28952 0.21121 57 4ZZ 0.11653 -0.10516 0.27869 0.08863 0.00483 58 4XY -0.23966 -0.01192 -0.46119 0.16874 -0.17673 59 4XZ 0.17990 -0.14898 0.01693 0.35296 0.40213 60 4YZ 0.14928 0.15663 0.38794 -0.44636 0.12376 61 5 H 1S -0.00016 0.14484 0.20799 -0.31670 0.03247 62 2S 0.07271 -0.23104 0.09053 0.78238 0.04867 63 6 H 1S -0.00051 -0.14494 -0.20807 0.31728 0.03347 64 2S 0.07419 0.23141 -0.09054 -0.78305 0.04669 65 7 C 1S -0.00393 -0.04713 0.01112 -0.00234 -0.00769 66 2S -0.06230 -0.33340 0.07616 0.17609 0.05140 67 2PX 0.00357 0.02712 -0.00416 0.03765 -0.01410 68 2PY 0.02594 0.12715 -0.02846 0.01496 -0.00386 69 2PZ -0.01304 -0.13696 0.01813 -0.11982 -0.01993 70 3S 0.13799 3.80353 -0.53782 1.21861 0.09631 71 3PX 0.00352 0.82218 -0.06813 0.34815 0.03221 72 3PY -0.01228 -0.73510 0.16481 0.06355 0.07482 73 3PZ -0.06973 -1.92157 0.28283 -0.62624 -0.05462 74 4XX -0.01292 -0.19143 0.01809 -0.08904 -0.02505 75 4YY 0.01180 -0.18570 0.04496 0.03312 -0.04313 76 4ZZ 0.02199 0.37488 -0.05661 0.03417 0.02861 77 4XY 0.01852 -0.18335 -0.03801 -0.11856 0.01411 78 4XZ 0.02477 -0.15603 0.02272 -0.08013 0.00262 79 4YZ -0.02686 0.03400 0.00742 -0.00909 -0.02903 80 8 H 1S 0.02314 -0.10251 0.00270 -0.03390 0.00225 81 2S -0.00762 0.49552 -0.08143 0.12641 0.02656 82 9 C 1S -0.00361 0.04721 -0.01113 0.00236 -0.00773 83 2S -0.05963 0.33458 -0.07633 -0.17629 0.05062 84 2PX 0.00342 -0.02740 0.00422 -0.03759 -0.01410 85 2PY -0.02500 0.12766 -0.02850 0.01480 0.00366 86 2PZ -0.01220 0.13746 -0.01821 0.11994 -0.01987 87 3S 0.11154 -3.80721 0.53869 -1.21881 0.09711 88 3PX -0.00200 -0.82237 0.06815 -0.34855 0.03215 89 3PY 0.00735 -0.73730 0.16492 0.06307 -0.07368 90 3PZ -0.05631 1.92299 -0.28303 0.62643 -0.05481 91 4XX -0.01156 0.19201 -0.01808 0.08918 -0.02491 92 4YY 0.01312 0.18515 -0.04501 -0.03302 -0.04359 93 4ZZ 0.01923 -0.37554 0.05675 -0.03440 0.02904 94 4XY -0.01989 -0.18320 -0.03798 -0.11850 -0.01431 95 4XZ 0.02578 0.15618 -0.02287 0.08014 0.00246 96 4YZ 0.02708 0.03402 0.00736 -0.00920 0.02883 97 10 H 1S 0.02392 0.10240 -0.00275 0.03390 0.00214 98 2S -0.01103 -0.49587 0.08144 -0.12657 0.02673 99 11 H 1S -0.03840 -0.11005 0.01651 -0.03238 -0.00170 100 2S 0.02226 0.51367 -0.09166 0.21566 0.03573 101 12 H 1S -0.03763 0.10992 -0.01642 0.03224 -0.00166 102 2S 0.01902 -0.51338 0.09158 -0.21562 0.03589 103 13 C 1S 0.00466 0.04132 -0.00242 0.02720 0.01281 104 2S 0.04441 0.28748 0.00111 0.15216 0.08679 105 2PX -0.00209 0.15494 -0.02032 0.07644 0.00751 106 2PY 0.00344 0.13821 -0.01695 -0.03679 0.03033 107 2PZ -0.00222 -0.13650 0.00728 -0.02570 -0.02305 108 3S -0.15332 -2.60660 0.15669 -1.64842 -0.37245 109 3PX 0.09063 0.94438 -0.03269 0.10393 0.22414 110 3PY 0.02682 0.00481 -0.05286 -0.51339 0.02967 111 3PZ -0.03092 -0.67455 0.05188 -0.30858 -0.05844 112 4XX -0.00534 -0.21972 0.05852 0.06478 -0.03605 113 4YY 0.01539 0.38225 -0.06792 -0.12485 0.02561 114 4ZZ -0.01443 -0.15591 -0.01078 0.06273 0.01063 115 4XY -0.00924 -0.08431 -0.01217 0.00077 -0.02821 116 4XZ 0.02400 0.25804 0.01061 -0.03231 0.04825 117 4YZ -0.00728 0.09551 0.00399 -0.03301 0.00378 118 14 H 1S -0.00449 0.09197 -0.03574 0.08323 -0.00104 119 2S -0.00654 0.00371 -0.00516 0.12912 -0.04137 120 15 H 1S 0.03320 0.14196 0.00256 0.03223 0.03990 121 2S -0.03612 0.01419 -0.02347 0.01053 -0.03341 122 16 C 1S 0.00442 -0.04132 0.00241 -0.02727 0.01280 123 2S 0.04276 -0.28754 -0.00109 -0.15218 0.08683 124 2PX -0.00318 -0.15499 0.02030 -0.07652 0.00749 125 2PY -0.00241 0.13784 -0.01690 -0.03673 -0.03045 126 2PZ -0.00130 0.13650 -0.00725 0.02584 -0.02313 127 3S -0.13710 2.60642 -0.15659 1.64952 -0.37169 128 3PX 0.08463 -0.94461 0.03266 -0.10459 0.22488 129 3PY -0.02591 0.00374 -0.05283 -0.51367 -0.03031 130 3PZ -0.02620 0.67382 -0.05174 0.30823 -0.05818 131 4XX -0.00370 0.22008 -0.05857 -0.06472 -0.03640 132 4YY 0.01253 -0.38256 0.06787 0.12472 0.02619 133 4ZZ -0.01329 0.15585 0.01087 -0.06285 0.01044 134 4XY 0.00848 -0.08349 -0.01231 0.00036 0.02813 135 4XZ 0.02221 -0.25800 -0.01079 0.03199 0.04854 136 4YZ 0.00816 0.09460 0.00409 -0.03263 -0.00381 137 17 H 1S -0.00513 -0.09203 0.03579 -0.08315 -0.00113 138 2S -0.00667 -0.00368 0.00514 -0.12890 -0.04168 139 18 H 1S 0.03242 -0.14207 -0.00258 -0.03232 0.03999 140 2S -0.03625 -0.01425 0.02358 -0.01035 -0.03334 141 19 C 1S 0.05042 -0.00023 0.00003 0.00012 -0.08259 142 2S -0.06207 0.00077 0.00004 -0.00005 0.15472 143 2PX -0.15252 0.00083 -0.00012 -0.00034 0.27041 144 2PY 0.00046 0.28419 0.46003 0.46954 0.00076 145 2PZ 0.14938 -0.00068 0.00025 0.00057 -0.25160 146 3S -1.25082 0.00553 -0.00066 -0.00266 1.98887 147 3PX -0.18395 0.00088 -0.00017 -0.00107 0.40562 148 3PY 0.00054 0.33195 0.43716 0.26989 0.00043 149 3PZ 0.10874 -0.00055 0.00012 0.00021 -0.33440 150 4XX 0.43619 -0.00166 0.00018 0.00012 -0.28374 151 4YY -0.76219 0.00280 -0.00012 -0.00010 0.46048 152 4ZZ 0.41404 -0.00165 -0.00001 0.00010 -0.25618 153 4XY 0.00101 0.31307 0.30568 0.44982 0.00041 154 4XZ -0.02231 -0.00010 0.00013 0.00056 -0.18877 155 4YZ -0.00104 -0.23912 -0.37365 -0.27559 0.00003 156 20 H 1S -0.07393 0.00020 -0.00004 0.00014 -0.04681 157 2S 0.21980 -0.00078 0.00020 0.00039 -0.13569 158 21 H 1S -0.08212 0.00029 -0.00007 -0.00005 0.00109 159 2S 0.18918 -0.00074 0.00008 -0.00010 -0.13785 160 22 O 1S -0.05281 0.01172 0.03959 0.02079 -0.00724 161 2S -0.47168 0.20515 0.30047 0.88289 -0.08915 162 2PX 0.00564 -0.01341 -0.02563 0.05153 -0.06056 163 2PY -0.05163 0.01101 0.01312 -0.05734 -0.05722 164 2PZ 0.00017 0.02571 0.02153 -0.00545 0.04158 165 3S 1.73525 -0.59061 -1.25688 -2.88356 0.31621 166 3PX 0.18131 0.12549 0.01377 -0.70869 1.16675 167 3PY -0.37555 0.21648 0.35990 0.98662 0.34527 168 3PZ -0.04189 -0.16779 -0.10867 0.10548 -0.78991 169 4XX 0.24475 0.10064 -0.08373 -0.02836 0.35610 170 4YY -0.40976 -0.14889 0.08127 -0.28323 -0.33370 171 4ZZ -0.07538 0.03546 0.17947 0.23023 0.00790 172 4XY 0.18865 -0.17472 -0.41444 0.10698 -0.65134 173 4XZ -0.58772 0.05933 0.22988 0.13487 -0.23648 174 4YZ -0.19217 0.13163 0.28735 0.11453 0.45830 175 23 O 1S -0.05282 -0.01134 -0.03965 -0.02073 -0.00731 176 2S -0.47290 -0.20122 -0.30054 -0.88282 -0.09142 177 2PX 0.00560 0.01329 0.02572 -0.05141 -0.06067 178 2PY 0.05162 0.01091 0.01318 -0.05751 0.05706 179 2PZ 0.00006 -0.02562 -0.02157 0.00531 0.04163 180 3S 1.73801 0.57677 1.25768 2.88279 0.32397 181 3PX 0.18106 -0.12610 -0.01423 0.70548 1.16900 182 3PY 0.37672 0.21210 0.35990 0.98788 -0.34167 183 3PZ -0.04094 0.16754 0.10911 -0.10270 -0.79090 184 4XX 0.24434 -0.10152 0.08391 0.02730 0.35593 185 4YY -0.40921 0.15025 -0.08247 0.28427 -0.33213 186 4ZZ -0.07516 -0.03426 -0.17879 -0.23000 0.00666 187 4XY -0.18822 -0.17307 -0.41465 0.10541 0.65218 188 4XZ -0.58819 -0.05577 -0.23093 -0.13410 -0.23648 189 4YZ 0.19205 0.13006 0.28772 0.11595 -0.45853 176 177 178 179 180 V V V V V Eigenvalues -- 2.93930 3.12533 3.13296 4.01600 4.11845 1 1 C 1S 0.00292 -0.06923 -0.01970 -0.01863 0.07743 2 2S 0.04294 -0.26033 -0.14963 0.33028 -0.99559 3 2PX 0.00013 -0.36313 -0.15287 0.05874 -0.15799 4 2PY 0.02689 0.22945 0.07379 -0.05871 -0.10129 5 2PZ 0.01855 0.15065 0.03049 -0.00460 0.03990 6 3S -0.08965 3.36536 1.08012 -0.99323 3.18868 7 3PX -0.14284 -1.18646 -0.44704 0.41149 -1.44388 8 3PY 0.02868 -0.47527 -0.06671 -0.10989 -0.70337 9 3PZ 0.00473 1.59839 0.62771 -0.36700 1.62263 10 4XX 0.01006 0.37836 0.13269 -0.09825 0.51413 11 4YY -0.04037 -0.29135 -0.09370 -0.10290 0.56258 12 4ZZ 0.02505 -0.06364 0.01666 -0.07336 0.40099 13 4XY -0.08199 -0.40120 -0.15557 -0.08057 0.00840 14 4XZ -0.01221 -0.41384 -0.16505 0.07094 -0.14475 15 4YZ 0.09609 0.30437 0.09675 0.04937 -0.02567 16 2 C 1S 0.00602 0.04538 -0.03679 -0.01058 0.01900 17 2S -0.11951 0.49806 0.18677 -0.10369 0.51135 18 2PX 0.15138 -0.00388 -0.02825 -0.01321 0.02046 19 2PY 0.12293 -0.03553 -0.08286 0.01730 -0.00718 20 2PZ -0.30066 -0.03080 0.19944 -0.00836 -0.05413 21 3S -0.65498 -2.17173 1.09253 0.42006 -1.80462 22 3PX 0.67604 -0.03587 0.23981 0.11028 -0.01552 23 3PY 0.18784 1.05990 -0.45747 -0.20947 1.03247 24 3PZ -1.25628 0.10241 0.18420 -0.15790 0.05397 25 4XX 0.22949 -0.13327 -0.02591 0.03070 -0.14643 26 4YY -0.05697 0.13634 -0.46156 -0.01633 -0.08766 27 4ZZ -0.23690 -0.13960 0.36393 0.01323 -0.13662 28 4XY -0.28289 -0.00952 0.00734 -0.01887 -0.01932 29 4XZ -0.01348 0.17063 -0.39832 -0.00711 0.08649 30 4YZ 0.53982 -0.02823 0.00062 0.03832 0.01426 31 3 C 1S -0.00602 -0.04536 0.03682 -0.01057 -0.01835 32 2S 0.11946 -0.49809 -0.18683 -0.10364 -0.51534 33 2PX -0.15161 0.00407 0.02846 -0.01315 -0.02044 34 2PY 0.12266 -0.03549 -0.08278 -0.01723 -0.00722 35 2PZ 0.30085 0.03094 -0.19952 -0.00831 0.05431 36 3S 0.65555 2.17124 -1.09391 0.41975 1.80207 37 3PX -0.67638 0.03528 -0.23924 0.10952 0.01489 38 3PY 0.18629 1.05995 -0.45812 0.20920 1.03274 39 3PZ 1.25643 -0.10170 -0.18448 -0.15717 -0.05345 40 4XX -0.22888 0.13296 0.02582 0.03065 0.14857 41 4YY 0.05600 -0.13615 0.46185 -0.01623 0.09036 42 4ZZ 0.23735 0.13977 -0.36407 0.01319 0.13916 43 4XY -0.28328 -0.00927 0.00668 0.01886 -0.01936 44 4XZ 0.01282 -0.17082 0.39871 -0.00706 -0.08666 45 4YZ 0.53986 -0.02864 0.00170 -0.03828 0.01432 46 4 C 1S -0.00290 0.06915 0.01965 -0.01856 -0.07706 47 2S -0.04294 0.25953 0.14934 0.32956 0.99255 48 2PX -0.00001 0.36312 0.15290 0.05867 0.15796 49 2PY 0.02692 0.22959 0.07390 0.05874 -0.10133 50 2PZ -0.01858 -0.15062 -0.03053 -0.00449 -0.03998 51 3S 0.08886 -3.36360 -1.07943 -0.99243 -3.18910 52 3PX 0.14282 1.18626 0.44717 0.41079 1.44434 53 3PY 0.02907 -0.47345 -0.06626 0.11060 -0.70164 54 3PZ -0.00482 -1.59815 -0.62761 -0.36652 -1.62348 55 4XX -0.01019 -0.37777 -0.13261 -0.09782 -0.51208 56 4YY 0.04028 0.29069 0.09343 -0.10243 -0.56105 57 4ZZ -0.02481 0.06383 -0.01662 -0.07305 -0.39953 58 4XY -0.08205 -0.40172 -0.15587 0.08063 0.00833 59 4XZ 0.01218 0.41331 0.16500 0.07097 0.14487 60 4YZ 0.09626 0.30465 0.09686 -0.04954 -0.02594 61 5 H 1S 0.06827 0.17321 0.04264 0.09862 -0.05487 62 2S -0.04710 0.22249 0.11429 -0.03204 0.50273 63 6 H 1S -0.06832 -0.17315 -0.04264 0.09874 0.05484 64 2S 0.04722 -0.22261 -0.11445 -0.03191 -0.50296 65 7 C 1S -0.00507 -0.01745 0.05126 0.02068 0.05334 66 2S -0.01839 0.18473 -0.03279 -0.19760 -0.54084 67 2PX 0.08136 0.01307 -0.00562 -0.00672 0.05289 68 2PY 0.40700 -0.03925 0.06031 0.02936 -0.05012 69 2PZ -0.23134 -0.07118 0.07838 -0.00272 -0.05111 70 3S 0.30575 1.14221 -1.66771 -0.05231 1.17403 71 3PX 0.24223 0.32924 -0.33008 -0.05243 0.18391 72 3PY 1.30911 -0.31587 0.40764 -0.02455 -0.35215 73 3PZ -0.99118 -0.47613 0.72788 0.01599 -0.61388 74 4XX 0.02841 -0.14956 0.29045 0.09793 0.18987 75 4YY -0.64732 0.16786 -0.33227 0.09634 0.38770 76 4ZZ 0.59824 -0.11383 0.11916 0.09034 0.31409 77 4XY 0.17297 0.01021 -0.21284 0.01657 0.01112 78 4XZ -0.24696 0.00223 -0.07008 0.03142 -0.05274 79 4YZ -0.34505 -0.21861 0.67647 -0.00204 -0.03118 80 8 H 1S -0.00888 0.10754 -0.29226 -0.00298 -0.03473 81 2S 0.03770 0.10829 -0.04183 0.01706 0.19381 82 9 C 1S 0.00506 0.01746 -0.05128 0.02066 -0.05323 83 2S 0.01819 -0.18464 0.03290 -0.19700 0.53979 84 2PX -0.08183 -0.01304 0.00565 -0.00669 -0.05299 85 2PY 0.40673 -0.03920 0.06015 -0.02944 -0.05005 86 2PZ 0.23172 0.07122 -0.07845 -0.00275 0.05141 87 3S -0.30603 -1.14242 1.66833 -0.05330 -1.17357 88 3PX -0.24353 -0.32913 0.32995 -0.05227 -0.18360 89 3PY 1.30846 -0.31656 0.40849 0.02448 -0.35290 90 3PZ 0.99208 0.47600 -0.72783 0.01644 0.61328 91 4XX -0.02880 0.14955 -0.29031 0.09784 -0.18947 92 4YY 0.64811 -0.16759 0.33120 0.09598 -0.38725 93 4ZZ -0.59868 0.11352 -0.11836 0.09010 -0.31389 94 4XY 0.17218 0.01055 -0.21365 -0.01656 0.01133 95 4XZ 0.24761 -0.00204 0.06925 0.03138 0.05291 96 4YZ -0.34373 -0.21899 0.67705 0.00207 -0.03145 97 10 H 1S 0.00897 -0.10759 0.29229 -0.00291 0.03461 98 2S -0.03767 -0.10829 0.04188 0.01700 -0.19362 99 11 H 1S -0.02377 0.05968 -0.21091 0.00418 0.00787 100 2S 0.05568 0.18380 0.03081 0.07234 0.25076 101 12 H 1S 0.02365 -0.05977 0.21077 0.00428 -0.00825 102 2S -0.05569 -0.18380 -0.03094 0.07257 -0.24987 103 13 C 1S -0.00088 0.03669 -0.02748 -0.02741 -0.00479 104 2S 0.01460 0.25612 0.06081 0.30884 0.52172 105 2PX -0.08828 0.05589 -0.08956 0.00686 0.01762 106 2PY -0.13245 0.02781 -0.04816 0.02602 -0.00444 107 2PZ 0.07895 -0.06395 0.05656 -0.01786 -0.05322 108 3S 0.18122 -1.84326 0.67841 -0.23893 -1.54122 109 3PX -0.52469 0.63518 -0.08306 0.19627 0.68724 110 3PY -0.73836 -0.34462 0.00603 0.02262 -0.42027 111 3PZ 0.18493 -0.23545 0.14143 -0.07415 -0.16164 112 4XX 0.23657 -0.04149 0.04171 -0.16954 -0.17392 113 4YY -0.36488 0.00418 0.02404 -0.11392 -0.17625 114 4ZZ 0.14128 0.01669 -0.17409 -0.14349 -0.15303 115 4XY 0.08644 -0.08555 0.24883 -0.01413 -0.00096 116 4XZ -0.21628 0.08043 -0.07087 0.03058 0.06042 117 4YZ -0.08480 0.04862 -0.17597 -0.00355 0.00084 118 14 H 1S 0.01090 0.02427 -0.00667 0.01522 0.02989 119 2S 0.02658 -0.03947 -0.04702 -0.05959 -0.15146 120 15 H 1S -0.02515 0.10463 0.07711 0.04943 0.12477 121 2S -0.03119 -0.01892 -0.11812 -0.06096 -0.04506 122 16 C 1S 0.00088 -0.03671 0.02744 -0.02745 0.00541 123 2S -0.01440 -0.25599 -0.06061 0.30957 -0.52538 124 2PX 0.08838 -0.05592 0.08949 0.00688 -0.01752 125 2PY -0.13233 0.02767 -0.04793 -0.02596 -0.00451 126 2PZ -0.07898 0.06397 -0.05646 -0.01791 0.05320 127 3S -0.18121 1.84317 -0.67796 -0.24010 1.53932 128 3PX 0.52534 -0.63513 0.08293 0.19702 -0.68735 129 3PY -0.73771 -0.34534 0.00622 -0.02238 -0.42099 130 3PZ -0.18551 0.23482 -0.14114 -0.07420 0.16091 131 4XX -0.23685 0.04164 -0.04219 -0.16988 0.17634 132 4YY 0.36506 -0.00447 -0.02349 -0.11420 0.17830 133 4ZZ -0.14124 -0.01675 0.17379 -0.14376 0.15530 134 4XY 0.08575 -0.08541 0.24866 0.01405 -0.00078 135 4XZ 0.21637 -0.08053 0.07100 0.03065 -0.06024 136 4YZ -0.08402 0.04852 -0.17595 0.00362 0.00073 137 17 H 1S -0.01088 -0.02427 0.00670 0.01524 -0.03014 138 2S -0.02656 0.03953 0.04698 -0.05972 0.15228 139 18 H 1S 0.02514 -0.10462 -0.07710 0.04956 -0.12498 140 2S 0.03114 0.01891 0.11821 -0.06096 0.04551 141 19 C 1S -0.00001 -0.00001 -0.00001 -0.13145 -0.00017 142 2S 0.00006 0.00014 0.00001 1.11656 0.00110 143 2PX 0.00004 0.00008 0.00004 -0.15422 -0.00004 144 2PY -0.02641 -0.25699 -0.09790 -0.00006 0.07442 145 2PZ -0.00004 -0.00010 -0.00004 0.11639 0.00015 146 3S 0.00013 -0.00013 0.00009 -1.95636 0.00024 147 3PX -0.00001 -0.00003 0.00002 -0.64056 -0.00042 148 3PY -0.03700 -0.69758 -0.27094 -0.00041 0.34612 149 3PZ -0.00006 -0.00043 -0.00019 0.59615 -0.00002 150 4XX 0.00001 0.00004 0.00002 -0.63992 -0.00068 151 4YY -0.00001 -0.00033 -0.00010 -0.47645 -0.00081 152 4ZZ -0.00002 0.00016 0.00004 -0.63098 -0.00064 153 4XY -0.04637 -0.30685 -0.12060 -0.00002 -0.03940 154 4XZ -0.00005 -0.00019 -0.00007 0.05109 -0.00003 155 4YZ 0.03297 0.25622 0.09380 0.00007 0.08659 156 20 H 1S 0.00003 0.00004 0.00001 0.25150 0.00015 157 2S -0.00002 0.00009 0.00002 -0.09879 -0.00003 158 21 H 1S -0.00001 -0.00001 -0.00001 0.23503 0.00005 159 2S -0.00002 -0.00010 -0.00004 -0.01744 -0.00034 160 22 O 1S 0.00442 -0.00920 0.00187 -0.38958 0.39080 161 2S -0.02126 0.49424 0.16137 -0.43063 0.61554 162 2PX -0.02100 0.00794 -0.00025 -0.05888 0.07206 163 2PY -0.00404 0.03178 0.01300 0.13649 -0.16007 164 2PZ 0.00726 -0.00345 -0.00627 0.01883 -0.01287 165 3S -0.02673 -1.64161 -0.61736 4.80132 -5.38281 166 3PX -0.02461 -1.40560 -0.51771 0.23248 -0.97187 167 3PY -0.01053 0.08583 0.01486 -0.99267 0.85502 168 3PZ 0.04637 0.82403 0.31747 -0.03359 0.42859 169 4XX -0.02227 -0.53893 -0.18664 -1.22768 1.10342 170 4YY 0.06282 0.28919 0.12047 -1.14629 1.23256 171 4ZZ -0.01085 -0.09760 -0.01033 -1.33286 1.34727 172 4XY 0.02566 0.42922 0.15386 0.05127 0.17003 173 4XZ 0.03076 0.33175 0.12473 -0.10174 0.23764 174 4YZ -0.01520 -0.31147 -0.10892 -0.08745 -0.07275 175 23 O 1S -0.00444 0.00919 -0.00188 -0.38948 -0.39097 176 2S 0.02115 -0.49380 -0.16126 -0.43046 -0.61576 177 2PX 0.02099 -0.00784 0.00030 -0.05884 -0.07208 178 2PY -0.00399 0.03184 0.01303 -0.13651 -0.16015 179 2PZ -0.00726 0.00345 0.00626 0.01871 0.01282 180 3S 0.02725 1.64088 0.61730 4.79983 5.38504 181 3PX 0.02502 1.40487 0.51761 0.23174 0.97141 182 3PY -0.01058 0.08680 0.01530 0.99256 0.85625 183 3PZ -0.04660 -0.82405 -0.31761 -0.03259 -0.42796 184 4XX 0.02235 0.53831 0.18643 -1.22749 -1.10432 185 4YY -0.06296 -0.28852 -0.12026 -1.14607 -1.23267 186 4ZZ 0.01082 0.09745 0.01025 -1.33236 -1.34789 187 4XY 0.02582 0.42962 0.15412 -0.05129 0.17001 188 4XZ -0.03084 -0.33130 -0.12466 -0.10170 -0.23739 189 4YZ -0.01540 -0.31205 -0.10920 0.08767 -0.07260 181 182 183 184 185 V V V V V Eigenvalues -- 4.15136 4.24720 4.28718 4.38998 4.42129 1 1 C 1S -0.17024 -0.10720 0.20010 0.22018 0.06364 2 2S 1.09484 0.66345 -0.93548 -1.11633 -0.60808 3 2PX 0.03318 0.01245 -0.02080 0.00112 0.02721 4 2PY -0.05933 -0.06764 0.02358 0.02318 -0.04480 5 2PZ -0.03787 -0.00310 0.06229 0.07820 0.01310 6 3S 0.45399 0.41029 -0.59528 -1.13458 -0.35436 7 3PX -0.05886 0.21207 -0.09958 0.03606 0.46575 8 3PY 0.03195 0.18513 0.12665 -0.08915 0.01405 9 3PZ 0.02927 -0.14561 -0.11648 -0.26266 -0.07672 10 4XX -0.71975 -0.42756 0.72031 0.86634 0.35857 11 4YY -0.61474 -0.38532 0.64487 0.75838 0.36141 12 4ZZ -0.67682 -0.44349 0.73869 0.82656 0.31376 13 4XY 0.02760 0.02179 -0.02625 -0.03088 -0.02900 14 4XZ 0.01144 0.05790 -0.02024 -0.04753 0.03218 15 4YZ 0.00222 -0.01382 -0.00764 -0.00985 -0.00797 16 2 C 1S -0.13152 0.06517 -0.01370 -0.03722 0.20290 17 2S 0.80469 -0.29547 -0.04903 0.11238 -0.64563 18 2PX 0.03260 -0.05430 0.02684 -0.02701 -0.02757 19 2PY -0.02981 -0.03552 -0.02014 -0.02099 -0.06119 20 2PZ 0.03086 0.12015 -0.00128 0.05980 -0.08343 21 3S 0.31260 -0.46920 0.05154 0.06040 -1.50549 22 3PX 0.01465 0.20141 -0.22734 0.00170 0.00013 23 3PY -0.02132 0.04084 -0.04151 0.02491 0.68857 24 3PZ -0.01870 -0.16840 0.15783 -0.21330 -0.08782 25 4XX -0.44732 0.17061 0.03505 -0.08322 0.65432 26 4YY -0.53469 0.26291 -0.03485 -0.13421 0.62822 27 4ZZ -0.42985 0.30993 0.03320 -0.02575 0.54877 28 4XY -0.03654 0.04850 0.01399 0.03256 0.01144 29 4XZ -0.06481 -0.00880 -0.03531 0.01398 0.11691 30 4YZ 0.01180 -0.10424 -0.00459 -0.03481 0.03367 31 3 C 1S -0.13148 0.06520 -0.01392 -0.03814 -0.20343 32 2S 0.80323 -0.29471 -0.04781 0.11534 0.64928 33 2PX 0.03250 -0.05438 0.02686 -0.02692 0.02768 34 2PY 0.02989 0.03544 0.02009 0.02074 -0.06150 35 2PZ 0.03102 0.12017 -0.00128 0.06040 0.08309 36 3S 0.31629 -0.47176 0.05211 0.06718 1.50959 37 3PX 0.01449 0.20139 -0.22712 0.00158 -0.00054 38 3PY 0.02357 -0.04205 0.04109 -0.02206 0.68900 39 3PZ -0.01884 -0.16865 0.15772 -0.21294 0.08923 40 4XX -0.44678 0.17051 0.03421 -0.08622 -0.65681 41 4YY -0.53406 0.26263 -0.03576 -0.13718 -0.63032 42 4ZZ -0.42920 0.30987 0.03234 -0.02816 -0.55155 43 4XY 0.03662 -0.04858 -0.01392 -0.03268 0.01158 44 4XZ -0.06513 -0.00885 -0.03523 0.01354 -0.11688 45 4YZ -0.01191 0.10424 0.00439 0.03499 0.03328 46 4 C 1S -0.17052 -0.10718 0.20021 0.22006 -0.06452 47 2S 1.09824 0.66302 -0.93630 -1.11451 0.61298 48 2PX 0.03368 0.01226 -0.02085 0.00096 -0.02716 49 2PY 0.05904 0.06769 -0.02358 -0.02338 -0.04478 50 2PZ -0.03791 -0.00301 0.06230 0.07825 -0.01347 51 3S 0.44517 0.41267 -0.59474 -1.13430 0.35806 52 3PX -0.05470 0.21116 -0.10017 0.03433 -0.46579 53 3PY -0.03404 -0.18493 -0.12627 0.08905 0.01432 54 3PZ 0.02456 -0.14443 -0.11585 -0.26282 0.07785 55 4XX -0.72149 -0.42735 0.72084 0.86542 -0.36224 56 4YY -0.61670 -0.38523 0.64548 0.75756 -0.36453 57 4ZZ -0.67823 -0.44329 0.73915 0.82579 -0.31719 58 4XY -0.02757 -0.02188 0.02626 0.03079 -0.02899 59 4XZ 0.01182 0.05785 -0.02032 -0.04765 -0.03204 60 4YZ -0.00213 0.01397 0.00748 0.00963 -0.00799 61 5 H 1S 0.06863 0.00863 -0.10179 -0.06338 -0.04875 62 2S -0.12459 -0.26583 0.14457 0.18038 0.00846 63 6 H 1S 0.06878 0.00856 -0.10175 -0.06324 0.04918 64 2S -0.12608 -0.26567 0.14491 0.18027 -0.00878 65 7 C 1S -0.14940 -0.22554 -0.06659 -0.21580 0.21604 66 2S 1.05535 1.24702 0.41121 1.06411 -1.27924 67 2PX 0.03317 -0.01978 0.00659 0.01989 -0.02540 68 2PY -0.04201 -0.04981 -0.02376 -0.01097 -0.15451 69 2PZ -0.02767 0.11118 0.03647 0.07985 -0.04638 70 3S 0.28555 0.94314 -0.00572 0.91530 -0.43922 71 3PX -0.07474 0.01521 -0.02487 -0.04082 0.26543 72 3PY 0.06949 0.03725 -0.07053 -0.00191 0.15805 73 3PZ 0.10240 -0.21712 0.02120 -0.22243 -0.34818 74 4XX -0.58748 -0.86487 -0.25566 -0.81564 0.82988 75 4YY -0.55586 -0.76626 -0.25045 -0.70982 1.02293 76 4ZZ -0.58547 -0.91625 -0.27091 -0.79395 0.81343 77 4XY 0.00637 -0.02544 0.01549 0.01221 -0.02992 78 4XZ -0.00239 0.01759 0.03319 0.04290 0.00574 79 4YZ -0.01427 0.03743 0.00971 -0.00785 -0.01479 80 8 H 1S 0.05492 0.07108 0.04342 0.09657 -0.04959 81 2S -0.18307 -0.11755 -0.03253 -0.17031 0.27659 82 9 C 1S -0.14954 -0.22548 -0.06659 -0.21702 -0.21500 83 2S 1.05681 1.24642 0.41106 1.07146 1.27418 84 2PX 0.03297 -0.01982 0.00665 0.01995 0.02551 85 2PY 0.04193 0.04978 0.02371 0.01007 -0.15476 86 2PZ -0.02748 0.11118 0.03639 0.08014 0.04565 87 3S 0.28310 0.94474 -0.00536 0.91852 0.43358 88 3PX -0.07498 0.01571 -0.02511 -0.04168 -0.26559 89 3PY -0.07036 -0.03688 0.07057 0.00312 0.15786 90 3PZ 0.10365 -0.21811 0.02116 -0.22101 0.34962 91 4XX -0.58794 -0.86472 -0.25567 -0.82028 -0.82589 92 4YY -0.55701 -0.76576 -0.25037 -0.71566 -1.01945 93 4ZZ -0.58636 -0.91594 -0.27075 -0.79860 -0.80937 94 4XY -0.00635 0.02535 -0.01556 -0.01240 -0.02973 95 4XZ -0.00223 0.01763 0.03310 0.04285 -0.00601 96 4YZ 0.01412 -0.03726 -0.00959 0.00783 -0.01478 97 10 H 1S 0.05503 0.07106 0.04338 0.09691 0.04922 98 2S -0.18350 -0.11730 -0.03258 -0.17162 -0.27571 99 11 H 1S 0.07882 -0.02300 0.01028 0.01705 0.07376 100 2S -0.11885 0.09245 -0.01262 -0.04162 0.05261 101 12 H 1S 0.07885 -0.02296 0.01017 0.01679 -0.07370 102 2S -0.11948 0.09280 -0.01231 -0.04155 -0.05305 103 13 C 1S -0.20722 0.21901 -0.13859 0.01690 -0.17848 104 2S 1.25865 -1.09741 0.70625 -0.04708 1.04080 105 2PX -0.00084 -0.03540 0.03790 0.01510 0.04749 106 2PY 0.02503 0.00068 0.00570 -0.00131 -0.05768 107 2PZ -0.00058 0.02243 0.00761 0.03758 0.00465 108 3S 0.62055 -0.97730 0.73216 -0.19808 0.51132 109 3PX 0.07520 0.08786 -0.12500 -0.02076 0.06335 110 3PY -0.04980 0.05660 -0.08822 0.02842 -0.00333 111 3PZ -0.03013 -0.04774 -0.04997 -0.14791 -0.33319 112 4XX -0.81664 0.81632 -0.51614 0.06906 -0.68454 113 4YY -0.70948 0.71775 -0.46220 0.04421 -0.79400 114 4ZZ -0.80975 0.81860 -0.53049 0.05517 -0.65701 115 4XY 0.01707 -0.01524 0.00703 0.00810 0.02162 116 4XZ -0.01452 0.02423 0.01154 0.01516 -0.03263 117 4YZ -0.01062 -0.00117 0.00242 -0.00803 -0.02988 118 14 H 1S 0.07894 -0.05971 0.03482 0.00857 0.08756 119 2S -0.22679 0.19366 -0.06960 0.09702 -0.15672 120 15 H 1S 0.07250 -0.04882 0.01612 -0.00493 0.01054 121 2S -0.18637 0.20140 -0.19866 -0.07905 -0.25594 122 16 C 1S -0.20721 0.21895 -0.13849 0.01727 0.17877 123 2S 1.25730 -1.09640 0.70587 -0.04935 -1.04246 124 2PX -0.00085 -0.03536 0.03791 0.01495 -0.04764 125 2PY -0.02503 -0.00072 -0.00573 0.00111 -0.05766 126 2PZ -0.00045 0.02237 0.00757 0.03750 -0.00473 127 3S 0.62415 -0.97904 0.73150 -0.19763 -0.51307 128 3PX 0.07341 0.08872 -0.12501 -0.02090 -0.06302 129 3PY 0.04877 -0.05587 0.08850 -0.02859 -0.00378 130 3PZ -0.02990 -0.04824 -0.04986 -0.14660 0.33331 131 4XX -0.81615 0.81582 -0.51582 0.07053 0.68572 132 4YY -0.70904 0.71733 -0.46184 0.04586 0.79511 133 4ZZ -0.80935 0.81821 -0.53021 0.05647 0.65820 134 4XY -0.01719 0.01528 -0.00704 -0.00797 0.02137 135 4XZ -0.01475 0.02432 0.01163 0.01537 0.03247 136 4YZ 0.01074 0.00108 -0.00236 0.00786 -0.02960 137 17 H 1S 0.07892 -0.05961 0.03478 0.00822 -0.08762 138 2S -0.22635 0.19344 -0.06954 0.09726 0.15669 139 18 H 1S 0.07218 -0.04869 0.01615 -0.00494 -0.01056 140 2S -0.18633 0.20117 -0.19857 -0.07840 0.25647 141 19 C 1S 0.05783 -0.15918 -0.35796 0.23977 -0.00055 142 2S -0.20010 1.10492 1.91462 -1.38244 0.00298 143 2PX 0.01770 -0.03392 -0.08231 0.06952 -0.00019 144 2PY 0.00012 -0.00008 -0.00009 -0.00004 -0.03057 145 2PZ 0.00444 0.08259 0.06674 -0.00924 -0.00004 146 3S -0.40771 0.28853 2.15388 -1.68348 0.00411 147 3PX -0.16729 -0.33691 0.19886 -0.28722 0.00102 148 3PY 0.00038 -0.00028 0.00003 -0.00042 -0.17169 149 3PZ 0.04091 0.02903 -0.08810 0.02665 0.00005 150 4XX 0.18350 -0.66152 -1.33148 0.97889 -0.00222 151 4YY 0.17516 -0.74822 -1.50562 1.02763 -0.00222 152 4ZZ 0.18844 -0.67935 -1.35863 0.90283 -0.00206 153 4XY -0.00006 0.00000 0.00001 0.00002 0.00557 154 4XZ 0.04390 0.06975 0.00614 -0.03274 0.00006 155 4YZ 0.00010 -0.00007 -0.00006 -0.00002 -0.03128 156 20 H 1S 0.00711 0.11907 0.05773 0.04239 -0.00016 157 2S 0.06180 -0.15053 -0.46093 0.27589 -0.00077 158 21 H 1S -0.02361 0.03398 0.05756 -0.05064 0.00015 159 2S 0.01398 -0.27019 -0.38692 0.19944 -0.00031 160 22 O 1S 0.01858 -0.00256 0.08933 -0.12035 -0.12079 161 2S -0.01282 -0.12860 0.02903 -0.12852 -0.15891 162 2PX 0.04025 0.01584 -0.03471 -0.03162 -0.05017 163 2PY -0.01057 -0.01273 -0.04032 0.07650 0.06159 164 2PZ -0.01848 0.00005 0.03041 0.01725 -0.00094 165 3S -0.13126 0.29984 -1.06314 1.77147 1.49269 166 3PX -0.00825 0.02025 -0.07958 0.10181 0.14676 167 3PY -0.04398 -0.25480 0.06297 -0.23332 -0.20919 168 3PZ -0.00295 0.02385 0.05979 0.01229 -0.02475 169 4XX 0.11126 0.03885 0.22606 -0.47097 -0.40719 170 4YY 0.06307 0.11588 0.46165 -0.44951 -0.40132 171 4ZZ 0.08882 -0.00281 0.25935 -0.43005 -0.42587 172 4XY -0.05031 0.01995 0.14918 -0.03601 -0.00401 173 4XZ -0.06911 -0.08611 0.02526 0.10295 0.00043 174 4YZ 0.02828 -0.04684 -0.12292 0.01980 -0.01293 175 23 O 1S 0.01755 -0.00215 0.08942 -0.11981 0.12126 176 2S -0.01457 -0.12797 0.02920 -0.12788 0.15942 177 2PX 0.04008 0.01599 -0.03474 -0.03140 0.05025 178 2PY 0.01019 0.01291 0.04028 -0.07625 0.06194 179 2PZ -0.01845 0.00003 0.03046 0.01725 0.00097 180 3S -0.11665 0.29446 -1.06455 1.76523 -1.49977 181 3PX -0.00547 0.01921 -0.07986 0.10110 -0.14679 182 3PY 0.04637 0.25402 -0.06338 0.23244 -0.21050 183 3PZ -0.00416 0.02435 0.05991 0.01258 0.02420 184 4XX 0.10839 0.04004 0.22637 -0.46916 0.40914 185 4YY 0.05991 0.11712 0.46161 -0.44766 0.40305 186 4ZZ 0.08526 -0.00126 0.25980 -0.42818 0.42751 187 4XY 0.05086 -0.02003 -0.14936 0.03587 -0.00420 188 4XZ -0.06973 -0.08597 0.02522 0.10308 -0.00087 189 4YZ -0.02855 0.04695 0.12318 -0.01977 -0.01285 186 187 188 189 V V V V Eigenvalues -- 4.46474 4.52189 4.64571 4.89269 1 1 C 1S 0.05621 -0.05663 -0.34508 0.18679 2 2S -0.03669 0.25715 1.30585 0.03781 3 2PX -0.01897 -0.02498 -0.01407 0.04199 4 2PY -0.01719 0.01911 0.14033 -0.03392 5 2PZ 0.00815 0.03042 -0.13179 0.03935 6 3S -0.64851 0.53016 4.33871 -5.02191 7 3PX -0.01816 0.40012 -0.28491 0.44196 8 3PY -0.09201 0.17815 -1.15235 1.07895 9 3PZ -0.23002 -0.24685 1.00256 -1.78297 10 4XX 0.10984 -0.19396 -1.20347 0.34137 11 4YY 0.13168 -0.26226 -1.42593 0.53712 12 4ZZ 0.14632 -0.21250 -1.18822 0.43942 13 4XY -0.02042 0.01012 0.00035 -0.01059 14 4XZ -0.02276 0.02917 0.00998 -0.00123 15 4YZ -0.02184 -0.02522 -0.05424 0.02114 16 2 C 1S -0.33360 0.06513 -0.04915 -0.41319 17 2S 1.70313 -0.14758 0.62633 0.78348 18 2PX 0.00747 -0.02035 0.03289 0.01926 19 2PY 0.10582 -0.05130 0.05218 0.22818 20 2PZ -0.02567 0.07297 0.00115 -0.01149 21 3S 2.37338 -0.96164 0.38294 6.16233 22 3PX -0.10766 0.20752 0.38076 -0.10496 23 3PY -0.26693 0.35674 -0.20135 -2.25732 24 3PZ -0.05234 -0.25007 0.03181 0.03691 25 4XX -1.26640 0.10542 -0.35008 -1.20946 26 4YY -1.26361 0.22169 -0.27993 -1.23850 27 4ZZ -1.35005 0.30819 -0.38835 -1.32404 28 4XY 0.04145 0.05499 -0.06716 0.05594 29 4XZ 0.12072 0.01636 0.00950 0.07650 30 4YZ 0.02825 -0.09987 0.01693 0.01378 31 3 C 1S -0.33314 -0.06510 0.04889 0.41321 32 2S 1.70167 0.14718 -0.62516 -0.78419 33 2PX 0.00752 0.02044 -0.03269 -0.01973 34 2PY -0.10576 -0.05121 0.05205 0.22830 35 2PZ -0.02594 -0.07297 -0.00093 0.01149 36 3S 2.37080 0.96121 -0.38171 -6.16131 37 3PX -0.10745 -0.20790 -0.38016 0.10590 38 3PY 0.26646 0.35654 -0.20173 -2.25786 39 3PZ -0.05223 0.25049 -0.03209 -0.03868 40 4XX -1.26483 -0.10533 0.34905 1.20999 41 4YY -1.26221 -0.22131 0.27883 1.23858 42 4ZZ -1.34897 -0.30796 0.38728 1.32447 43 4XY -0.04150 0.05502 -0.06722 0.05598 44 4XZ 0.12095 -0.01625 -0.00952 -0.07630 45 4YZ -0.02818 -0.09977 0.01673 0.01372 46 4 C 1S 0.05608 0.05679 0.34486 -0.18646 47 2S -0.03591 -0.25799 -1.30531 -0.03837 48 2PX -0.01857 0.02507 0.01397 -0.04220 49 2PY 0.01711 0.01914 0.14026 -0.03362 50 2PZ 0.00817 -0.03025 0.13191 -0.03933 51 3S -0.65044 -0.53135 -4.33642 5.01877 52 3PX -0.01574 -0.39990 0.28508 -0.44217 53 3PY 0.09167 0.17806 -1.15189 1.07650 54 3PZ -0.23139 0.24645 -1.00360 1.78284 55 4XX 0.10931 0.19471 1.20278 -0.34064 56 4YY 0.13111 0.26288 1.42536 -0.53635 57 4ZZ 0.14592 0.21309 1.18740 -0.43829 58 4XY 0.02048 0.01024 0.00024 -0.01060 59 4XZ -0.02256 -0.02916 -0.00992 0.00109 60 4YZ 0.02187 -0.02513 -0.05399 0.02109 61 5 H 1S 0.00781 -0.07375 0.07171 0.02043 62 2S 0.02846 -0.28756 -0.00787 -0.23648 63 6 H 1S 0.00779 0.07372 -0.07180 -0.02073 64 2S 0.02785 0.28772 0.00725 0.23651 65 7 C 1S 0.04468 -0.23291 0.16729 0.03538 66 2S -0.21280 1.08775 -0.64838 -0.25809 67 2PX 0.03200 -0.02473 0.03061 0.01629 68 2PY 0.08107 0.09147 -0.05854 0.03652 69 2PZ -0.11583 0.11603 -0.09927 -0.01929 70 3S -0.78944 2.57805 -1.99733 -2.87308 71 3PX -0.03902 0.20439 -0.12140 -0.58867 72 3PY -0.11861 -0.48341 0.67720 0.17281 73 3PZ 0.22636 -0.77459 0.47942 1.30553 74 4XX 0.19008 -0.84679 0.57009 0.14425 75 4YY 0.18269 -1.02972 0.72975 0.23486 76 4ZZ 0.27433 -0.86335 0.59062 0.25085 77 4XY 0.04360 -0.04228 -0.01798 0.05651 78 4XZ -0.04581 0.02245 -0.05113 -0.02835 79 4YZ -0.13465 0.07394 -0.08291 -0.13289 80 8 H 1S 0.02867 0.06674 -0.05763 -0.00869 81 2S 0.03999 0.00544 -0.01108 -0.20340 82 9 C 1S 0.04529 0.23258 -0.16724 -0.03550 83 2S -0.21603 -1.08627 0.64819 0.25836 84 2PX 0.03206 0.02472 -0.03055 -0.01644 85 2PY -0.08058 0.09158 -0.05870 0.03649 86 2PZ -0.11607 -0.11577 0.09914 0.01948 87 3S -0.79276 -2.57685 1.99680 2.87385 88 3PX -0.03902 -0.20419 0.12093 0.58916 89 3PY 0.11721 -0.48398 0.67773 0.17460 90 3PZ 0.22641 0.77383 -0.47879 -1.30581 91 4XX 0.19244 0.84565 -0.56987 -0.14466 92 4YY 0.18530 1.02847 -0.72947 -0.23503 93 4ZZ 0.27665 0.86218 -0.59047 -0.25144 94 4XY -0.04353 -0.04246 -0.01791 0.05661 95 4XZ -0.04597 -0.02248 0.05106 0.02853 96 4YZ 0.13463 0.07405 -0.08290 -0.13282 97 10 H 1S 0.02850 -0.06658 0.05764 0.00884 98 2S 0.04042 -0.00566 0.01118 0.20355 99 11 H 1S 0.05079 0.02217 -0.05005 -0.04489 100 2S -0.31805 0.00774 -0.04191 -0.10892 101 12 H 1S 0.05083 -0.02214 0.05009 0.04482 102 2S -0.31827 -0.00762 0.04145 0.10851 103 13 C 1S 0.13479 -0.29219 -0.07274 -0.16683 104 2S -0.69776 1.32802 0.32152 0.39433 105 2PX -0.05674 0.06278 0.02932 -0.03569 106 2PY -0.02667 -0.05478 -0.00931 0.00899 107 2PZ 0.04827 -0.03649 0.00587 0.00203 108 3S -1.09777 2.33099 0.88904 4.16298 109 3PX 0.18105 -0.12559 -0.20839 -0.77399 110 3PY 0.08642 0.34528 0.04828 0.67646 111 3PZ -0.12251 0.01536 -0.03882 0.74808 112 4XX 0.57920 -1.02490 -0.25420 -0.51831 113 4YY 0.46688 -1.19599 -0.31808 -0.57702 114 4ZZ 0.56495 -1.02455 -0.25497 -0.51194 115 4XY 0.09389 -0.01357 -0.04322 -0.10692 116 4XZ -0.08266 -0.00971 0.03186 0.06942 117 4YZ -0.06918 0.02751 -0.00781 0.08629 118 14 H 1S -0.00082 0.00505 -0.01185 -0.14811 119 2S 0.12996 -0.27634 0.02202 -0.17397 120 15 H 1S -0.01077 -0.01436 -0.02552 -0.11451 121 2S 0.14931 -0.30744 -0.15999 -0.07344 122 16 C 1S 0.13445 0.29223 0.07288 0.16680 123 2S -0.69612 -1.32808 -0.32207 -0.39426 124 2PX -0.05664 -0.06277 -0.02937 0.03569 125 2PY 0.02669 -0.05488 -0.00931 0.00902 126 2PZ 0.04831 0.03650 -0.00587 -0.00211 127 3S -1.09559 -2.33109 -0.89046 -4.16235 128 3PX 0.18064 0.12535 0.20867 0.77369 129 3PY -0.08655 0.34552 0.04820 0.67771 130 3PZ -0.12312 -0.01538 0.03902 -0.74675 131 4XX 0.57822 1.02503 0.25475 0.51835 132 4YY 0.46517 1.19607 0.31850 0.57660 133 4ZZ 0.56378 1.02469 0.25558 0.51198 134 4XY -0.09374 -0.01372 -0.04331 -0.10690 135 4XZ -0.08287 0.00972 -0.03199 -0.06955 136 4YZ 0.06904 0.02771 -0.00770 0.08623 137 17 H 1S -0.00070 -0.00503 0.01186 0.14809 138 2S 0.12996 0.27645 -0.02196 0.17388 139 18 H 1S -0.01081 0.01433 0.02551 0.11447 140 2S 0.14877 0.30717 0.16040 0.07365 141 19 C 1S -0.08471 0.00021 -0.00006 -0.00006 142 2S 0.31963 -0.00093 0.00026 -0.00001 143 2PX -0.05501 0.00007 0.00000 -0.00009 144 2PY 0.00007 0.02585 0.04119 -0.07664 145 2PZ -0.00048 0.00004 0.00002 -0.00003 146 3S 0.63865 -0.00220 0.00087 0.00033 147 3PX 0.26682 -0.00071 0.00017 0.00045 148 3PY 0.00027 0.07793 0.16550 -0.06313 149 3PZ 0.08165 0.00010 -0.00018 0.00022 150 4XX -0.29156 0.00078 -0.00024 -0.00009 151 4YY -0.30322 0.00084 -0.00025 -0.00017 152 4ZZ -0.29267 0.00075 -0.00020 -0.00019 153 4XY 0.00001 0.01235 0.00318 -0.01277 154 4XZ -0.01348 0.00002 -0.00001 -0.00002 155 4YZ 0.00006 0.01804 0.00543 -0.02452 156 20 H 1S -0.03727 0.00013 -0.00004 -0.00005 157 2S -0.16207 0.00031 0.00003 -0.00020 158 21 H 1S 0.03746 -0.00003 -0.00002 0.00005 159 2S 0.01347 0.00008 -0.00009 0.00019 160 22 O 1S -0.00300 0.04416 0.08812 -0.13665 161 2S -0.03145 0.04035 0.14858 -0.37691 162 2PX -0.00771 0.03333 0.03478 -0.04278 163 2PY -0.00035 -0.03224 -0.04625 0.05581 164 2PZ 0.02066 0.01175 -0.02245 0.01047 165 3S 0.11145 -0.38188 -1.71724 2.76889 166 3PX 0.08566 -0.01934 -0.22004 0.67938 167 3PY -0.00273 0.05955 0.24116 -0.42762 168 3PZ -0.09496 -0.07062 0.02381 -0.19110 169 4XX -0.00498 0.17419 0.33368 -0.36666 170 4YY 0.02919 0.14649 0.29913 -0.43214 171 4ZZ -0.02862 0.16023 0.31565 -0.46966 172 4XY 0.02159 -0.01300 -0.05532 -0.04007 173 4XZ -0.01320 -0.00956 -0.11313 -0.01228 174 4YZ -0.02241 0.02490 0.04671 -0.00904 175 23 O 1S -0.00356 -0.04447 -0.08797 0.13661 176 2S -0.03255 -0.04085 -0.14832 0.37678 177 2PX -0.00792 -0.03340 -0.03474 0.04277 178 2PY 0.00006 -0.03238 -0.04624 0.05575 179 2PZ 0.02064 -0.01178 0.02242 -0.01043 180 3S 0.11924 0.38656 1.71484 -2.76808 181 3PX 0.08711 0.01968 0.21971 -0.67908 182 3PY 0.00410 0.06028 0.24092 -0.42757 183 3PZ -0.09542 0.07086 -0.02360 0.19079 184 4XX -0.00652 -0.17521 -0.33312 0.36649 185 4YY 0.02731 -0.14760 -0.29871 0.43216 186 4ZZ -0.03056 -0.16126 -0.31507 0.46939 187 4XY -0.02137 -0.01292 -0.05542 -0.04006 188 4XZ -0.01347 0.00966 0.11305 0.01224 189 4YZ 0.02239 0.02491 0.04669 -0.00898 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05293 2 2S -0.06289 0.33275 3 2PX -0.01238 0.01754 0.34114 4 2PY 0.00422 -0.01230 0.03569 0.42503 5 2PZ 0.01362 -0.02547 0.01995 -0.02818 0.38253 6 3S -0.17958 0.27791 0.09329 0.01093 -0.01272 7 3PX -0.02125 0.04160 0.15701 0.03005 0.07676 8 3PY 0.00797 -0.00539 0.04402 0.11399 0.02347 9 3PZ -0.00012 -0.01559 0.07155 0.01123 0.17695 10 4XX -0.01258 -0.01104 -0.01124 0.00835 0.01266 11 4YY -0.01770 0.00065 0.00662 -0.01081 -0.00665 12 4ZZ -0.01407 -0.00733 0.00188 0.01043 -0.00397 13 4XY -0.00104 0.00202 0.00500 -0.00151 -0.01121 14 4XZ 0.00350 -0.00832 0.01126 -0.00893 -0.00315 15 4YZ 0.00392 -0.00805 -0.01149 -0.00860 0.00858 16 2 C 1S -0.00146 0.00119 -0.00634 0.00003 -0.01083 17 2S 0.00181 -0.01430 0.00727 -0.00336 0.01520 18 2PX 0.01370 -0.02017 -0.10799 -0.03206 -0.10708 19 2PY 0.00687 -0.00739 -0.04579 -0.02360 -0.03466 20 2PZ 0.00691 -0.01368 -0.07689 -0.01700 -0.08743 21 3S 0.00716 -0.00409 0.00966 -0.00186 0.05198 22 3PX -0.00111 -0.00115 -0.06679 -0.01517 -0.07053 23 3PY 0.00262 -0.00633 -0.02039 -0.00169 -0.03142 24 3PZ 0.00670 -0.01100 -0.06165 -0.02892 -0.06447 25 4XX -0.00119 0.00221 0.00280 0.00257 0.00456 26 4YY 0.00031 -0.00170 -0.00228 -0.00277 -0.00087 27 4ZZ -0.00079 0.00089 0.00196 0.00190 -0.00148 28 4XY -0.00025 0.00108 0.00260 -0.00084 0.00275 29 4XZ -0.00155 0.00396 0.00702 0.00398 0.00337 30 4YZ -0.00052 0.00126 0.00285 -0.00033 0.00284 31 3 C 1S -0.00124 0.00319 0.00537 -0.00259 0.00612 32 2S 0.00386 -0.00359 -0.01634 0.00594 -0.01543 33 2PX -0.00398 0.01064 -0.00170 -0.02275 0.00825 34 2PY 0.00599 -0.00960 -0.00607 0.02095 -0.00661 35 2PZ -0.00303 0.00921 0.00329 -0.01505 0.00788 36 3S 0.00097 -0.00735 0.00713 0.00908 -0.00977 37 3PX -0.00329 0.00825 0.01409 -0.01746 0.02759 38 3PY 0.00030 -0.00323 0.01319 -0.00078 0.00948 39 3PZ -0.00402 0.00921 0.00075 -0.02610 0.00060 40 4XX 0.00028 -0.00063 -0.00025 0.00114 0.00002 41 4YY -0.00028 0.00069 -0.00033 -0.00144 -0.00043 42 4ZZ -0.00012 0.00050 0.00270 0.00128 0.00302 43 4XY 0.00035 -0.00033 -0.00141 0.00105 -0.00092 44 4XZ -0.00057 0.00100 0.00596 0.00141 0.00630 45 4YZ 0.00037 -0.00050 -0.00158 0.00048 -0.00136 46 4 C 1S 0.01906 -0.04081 -0.00923 0.08072 -0.00783 47 2S -0.04081 0.07664 0.01775 -0.16699 0.01247 48 2PX -0.00925 0.01779 0.12907 0.00683 0.09006 49 2PY -0.08069 0.16694 -0.00689 -0.31473 -0.03328 50 2PZ -0.00794 0.01270 0.09008 0.03284 0.13320 51 3S 0.00601 0.02458 0.04089 -0.14159 0.05983 52 3PX -0.00183 0.00022 0.08107 0.00495 0.05310 53 3PY -0.00010 0.01852 -0.01242 -0.09244 -0.01524 54 3PZ -0.00300 0.01273 0.05610 0.03574 0.09229 55 4XX 0.00329 -0.00781 0.00201 0.01367 0.00099 56 4YY -0.00641 0.01141 -0.00100 -0.00781 0.00091 57 4ZZ 0.00325 -0.00754 -0.00292 0.00958 -0.00497 58 4XY -0.00022 0.00065 0.01146 0.00390 0.00385 59 4XZ -0.00109 0.00248 -0.00059 -0.00379 -0.00047 60 4YZ 0.00101 -0.00200 0.00375 -0.00001 0.01406 61 5 H 1S -0.06744 0.13364 0.07797 0.17638 -0.18054 62 2S -0.01789 0.04136 0.03816 0.14033 -0.16174 63 6 H 1S 0.01630 -0.03525 -0.00839 0.04330 0.00100 64 2S 0.01925 -0.03699 -0.01889 0.06456 0.01504 65 7 C 1S -0.00166 0.00180 0.00484 0.00044 0.00667 66 2S 0.00116 -0.00602 -0.01381 -0.00087 -0.02033 67 2PX -0.00417 0.01243 0.01314 0.00840 -0.00036 68 2PY -0.00083 -0.00014 0.00385 0.00409 -0.00086 69 2PZ -0.00393 0.01722 0.02144 0.00207 0.02031 70 3S 0.00369 -0.00315 0.01188 0.01010 -0.00191 71 3PX -0.00602 0.01418 0.02802 0.01609 0.01599 72 3PY -0.00448 0.00325 -0.00271 0.00837 -0.01337 73 3PZ -0.00518 0.01227 0.01203 0.00309 0.01789 74 4XX -0.00066 0.00061 -0.00164 0.00002 -0.00128 75 4YY -0.00014 -0.00023 -0.00236 -0.00063 -0.00246 76 4ZZ -0.00095 0.00085 0.00518 0.00172 0.00541 77 4XY 0.00079 -0.00130 -0.00519 -0.00094 -0.00557 78 4XZ -0.00040 0.00101 0.00317 0.00036 0.00468 79 4YZ 0.00017 -0.00015 -0.00097 0.00002 -0.00106 80 8 H 1S -0.00038 0.00273 0.00741 0.00176 0.00678 81 2S -0.00041 0.00290 0.01786 0.00235 0.01624 82 9 C 1S -0.00108 0.00162 0.00376 -0.00055 0.00435 83 2S 0.00300 -0.00286 -0.00775 0.00090 -0.00756 84 2PX -0.01072 0.02645 0.07702 0.00721 0.08481 85 2PY 0.00246 -0.00472 -0.01630 -0.00547 -0.01598 86 2PZ -0.00777 0.01445 0.04680 -0.00145 0.04879 87 3S -0.00068 -0.00073 -0.02258 0.01512 -0.02332 88 3PX -0.00774 0.01823 0.06754 0.01239 0.07813 89 3PY -0.00063 -0.00174 -0.02083 -0.00247 -0.02589 90 3PZ -0.00504 0.00987 0.04927 0.00031 0.04845 91 4XX -0.00006 0.00020 -0.00010 -0.00040 0.00031 92 4YY -0.00009 0.00011 -0.00019 -0.00065 -0.00022 93 4ZZ 0.00010 -0.00029 0.00115 0.00164 0.00114 94 4XY -0.00001 0.00018 0.00040 0.00093 -0.00042 95 4XZ -0.00010 0.00010 0.00098 0.00008 0.00096 96 4YZ 0.00009 0.00039 -0.00013 0.00005 -0.00009 97 10 H 1S -0.00011 -0.00094 0.00314 0.00186 0.00129 98 2S -0.00075 -0.00068 -0.00173 0.00231 -0.00221 99 11 H 1S -0.00218 0.00383 -0.00335 -0.01099 -0.00448 100 2S -0.00386 0.00687 0.00208 -0.02253 0.00457 101 12 H 1S 0.00461 -0.00901 -0.01796 -0.01647 -0.00628 102 2S 0.00461 -0.00764 -0.02735 -0.02415 -0.01811 103 13 C 1S -0.00147 0.00216 0.00951 0.00003 0.00801 104 2S 0.00288 -0.00503 -0.01924 -0.00009 -0.01749 105 2PX -0.00345 0.00572 0.02346 -0.00269 0.01988 106 2PY 0.00187 -0.00241 -0.00794 0.00005 -0.00646 107 2PZ 0.00258 -0.00295 -0.01052 -0.00058 -0.01228 108 3S 0.00538 -0.00579 -0.07117 -0.00957 -0.05790 109 3PX -0.00029 -0.00008 0.00990 -0.00051 0.00387 110 3PY 0.00111 -0.00046 -0.00240 0.00510 0.00428 111 3PZ 0.00191 -0.00199 -0.01336 0.00238 -0.01361 112 4XX -0.00015 0.00014 0.00216 0.00130 0.00081 113 4YY -0.00001 -0.00002 -0.00135 -0.00089 -0.00064 114 4ZZ -0.00027 0.00057 -0.00004 -0.00029 0.00025 115 4XY 0.00001 0.00017 -0.00014 0.00033 -0.00055 116 4XZ -0.00024 0.00035 0.00177 -0.00015 0.00111 117 4YZ -0.00004 0.00007 0.00057 0.00098 0.00037 118 14 H 1S -0.00013 -0.00034 0.00832 0.00070 0.00547 119 2S -0.00080 0.00037 0.02880 0.00597 0.02656 120 15 H 1S -0.00115 0.00135 0.00121 0.00116 0.00332 121 2S -0.00294 0.00495 0.01093 0.00425 0.01177 122 16 C 1S -0.00282 0.00530 0.00767 0.00347 0.00189 123 2S 0.00430 -0.00872 -0.02177 -0.00703 -0.00372 124 2PX -0.00907 0.01964 0.02854 0.01209 0.01225 125 2PY 0.00138 -0.00338 -0.00154 -0.00468 0.00528 126 2PZ -0.00461 0.00878 0.00614 0.00910 -0.00879 127 3S 0.01482 -0.02929 -0.02932 -0.02632 -0.02027 128 3PX -0.00892 0.01558 0.00541 0.00806 0.01461 129 3PY 0.00357 -0.00582 -0.02110 -0.00952 -0.00531 130 3PZ -0.00379 0.00552 0.00126 0.01047 -0.01495 131 4XX -0.00134 0.00210 0.00798 0.00209 0.00620 132 4YY 0.00011 -0.00032 -0.00331 -0.00077 -0.00229 133 4ZZ 0.00044 -0.00091 -0.00471 -0.00113 -0.00328 134 4XY -0.00041 0.00076 0.00078 0.00055 0.00025 135 4XZ -0.00074 0.00167 0.00244 0.00079 0.00104 136 4YZ -0.00007 0.00038 -0.00058 -0.00038 -0.00108 137 17 H 1S -0.00663 0.01282 0.02882 0.01030 0.01918 138 2S -0.00857 0.01774 0.06542 0.01897 0.04301 139 18 H 1S 0.00560 -0.01072 -0.02105 -0.00838 -0.00765 140 2S 0.00225 -0.00494 -0.01981 0.00006 -0.02337 141 19 C 1S -0.00280 0.00521 -0.00902 -0.00941 0.00237 142 2S 0.00540 -0.01467 0.02253 0.02968 -0.00499 143 2PX 0.01126 -0.02881 0.02614 0.01728 -0.02081 144 2PY 0.00125 -0.00309 0.04070 -0.01886 -0.03274 145 2PZ -0.00851 0.02032 -0.02476 -0.01725 0.00546 146 3S 0.00876 -0.00961 0.04209 0.04818 -0.00157 147 3PX 0.00885 -0.01564 0.00581 0.01457 -0.02155 148 3PY 0.00103 -0.00330 0.03892 -0.00023 -0.02528 149 3PZ -0.00682 0.01410 -0.01843 -0.01564 0.00145 150 4XX -0.00145 0.00360 -0.00788 0.00167 0.00539 151 4YY 0.00204 -0.00454 0.00922 -0.00476 -0.00653 152 4ZZ -0.00085 0.00142 -0.00420 0.00198 0.00278 153 4XY -0.00086 0.00200 -0.00096 -0.00091 0.00317 154 4XZ -0.00004 -0.00017 0.00308 0.00001 -0.00223 155 4YZ 0.00005 0.00002 0.00285 0.00219 0.00165 156 20 H 1S -0.00289 0.00536 -0.00924 0.00497 0.00847 157 2S -0.00162 0.00092 -0.01375 -0.00200 0.00897 158 21 H 1S -0.00470 0.01248 -0.02115 0.00566 0.01094 159 2S -0.00407 0.01244 -0.04378 -0.00609 -0.00414 160 22 O 1S 0.00456 -0.00656 0.02956 -0.00745 -0.01988 161 2S -0.00848 0.00976 -0.06723 0.02756 0.04698 162 2PX -0.05723 0.12525 -0.19773 0.10859 0.17306 163 2PY 0.02707 -0.05483 0.10383 -0.03224 -0.06312 164 2PZ 0.03017 -0.05564 0.16617 -0.05812 -0.05823 165 3S 0.01615 -0.02383 -0.05825 -0.03696 0.03632 166 3PX -0.02631 0.06395 -0.11818 0.05894 0.08390 167 3PY 0.02048 -0.04184 0.07237 -0.02641 -0.04917 168 3PZ 0.01370 -0.02390 0.07681 -0.03416 -0.04766 169 4XX -0.00411 0.00658 0.00400 0.00788 0.00716 170 4YY -0.00145 0.00142 -0.00469 0.00068 0.00339 171 4ZZ -0.00050 -0.00031 -0.00068 0.00442 -0.00856 172 4XY 0.00463 -0.00918 0.01026 0.00305 -0.00954 173 4XZ 0.00463 -0.00755 0.00456 -0.00331 0.00247 174 4YZ -0.00250 0.00452 -0.00984 -0.00319 0.00085 175 23 O 1S -0.00129 0.00454 -0.00807 -0.00181 0.00528 176 2S 0.00616 -0.01451 0.02110 0.01650 -0.00810 177 2PX 0.00824 -0.01879 -0.04393 0.03806 -0.02780 178 2PY 0.02280 -0.05431 0.02896 0.05637 -0.00887 179 2PZ -0.00058 0.00304 -0.03381 -0.04370 -0.05360 180 3S -0.00638 -0.00024 0.04437 -0.02532 -0.04289 181 3PX 0.00565 -0.01353 -0.03742 0.02239 -0.03336 182 3PY 0.01371 -0.03636 0.02570 0.04029 -0.00692 183 3PZ 0.00025 0.00011 -0.03648 -0.03504 -0.05143 184 4XX 0.00048 -0.00032 0.00183 0.00342 0.00421 185 4YY 0.00139 -0.00221 0.00110 0.00260 0.00180 186 4ZZ 0.00109 -0.00131 -0.00246 0.00260 -0.00101 187 4XY -0.00089 0.00186 -0.00229 -0.00561 -0.00041 188 4XZ 0.00004 -0.00018 0.00060 0.00110 -0.00044 189 4YZ 0.00074 -0.00175 0.00163 0.00373 -0.00009 6 7 8 9 10 6 3S 0.31745 7 3PX 0.06765 0.09924 8 3PY -0.01006 0.02677 0.05251 9 3PZ 0.01529 0.05848 0.02392 0.10075 10 4XX -0.00921 -0.00275 0.00199 0.00431 0.00279 11 4YY 0.00105 0.00037 -0.00113 -0.00160 -0.00096 12 4ZZ -0.00576 0.00050 0.00154 -0.00197 -0.00042 13 4XY 0.00381 0.00055 -0.00185 -0.00405 -0.00081 14 4XZ -0.00259 0.00147 -0.00078 0.00122 -0.00014 15 4YZ -0.01207 -0.00454 -0.00125 0.00071 0.00048 16 2 C 1S 0.01521 0.00393 0.00194 -0.00016 -0.00156 17 2S 0.00284 -0.00876 -0.00948 0.01059 0.00291 18 2PX -0.05574 -0.05401 -0.03171 -0.07625 -0.00341 19 2PY -0.05153 -0.02838 0.01023 -0.02509 -0.00280 20 2PZ -0.00670 -0.06208 -0.03240 -0.03966 -0.00655 21 3S 0.02032 -0.00296 -0.00296 0.03069 0.00839 22 3PX -0.02117 -0.03629 -0.02220 -0.04588 -0.00321 23 3PY -0.02149 -0.01166 -0.00016 -0.01935 -0.00323 24 3PZ -0.02106 -0.04388 -0.02391 -0.03735 -0.00528 25 4XX 0.00229 0.00299 0.00194 0.00216 -0.00011 26 4YY -0.00372 -0.00215 0.00008 -0.00093 -0.00002 27 4ZZ 0.00150 0.00161 -0.00042 -0.00008 -0.00015 28 4XY 0.00194 0.00122 -0.00012 0.00190 -0.00005 29 4XZ 0.00523 0.00477 0.00252 0.00339 -0.00026 30 4YZ 0.00089 0.00263 0.00075 0.00109 0.00014 31 3 C 1S 0.00085 0.00353 0.00036 0.00351 -0.00016 32 2S -0.02497 -0.00994 0.00596 -0.01867 -0.00003 33 2PX 0.01083 0.00224 0.00200 0.00689 0.00070 34 2PY -0.05312 -0.00636 0.01888 -0.00775 0.00029 35 2PZ -0.00594 0.02211 0.01448 -0.00843 0.00052 36 3S -0.02212 0.00110 0.00966 -0.00934 0.00027 37 3PX 0.00932 0.01302 0.00725 0.01634 0.00108 38 3PY -0.00884 0.00605 0.00354 0.00525 0.00072 39 3PZ 0.00552 0.00963 -0.00053 -0.00743 -0.00014 40 4XX -0.00036 -0.00088 -0.00054 0.00063 -0.00006 41 4YY 0.00237 -0.00035 -0.00129 -0.00040 -0.00006 42 4ZZ 0.00044 0.00259 0.00181 0.00207 0.00011 43 4XY -0.00033 -0.00053 0.00017 -0.00059 0.00006 44 4XZ 0.00273 0.00453 0.00162 0.00438 0.00016 45 4YZ -0.00138 -0.00045 0.00028 -0.00126 -0.00001 46 4 C 1S 0.00599 -0.00181 0.00014 -0.00299 0.00329 47 2S 0.02459 0.00017 -0.01858 0.01269 -0.00782 48 2PX 0.04096 0.08109 0.01242 0.05608 0.00201 49 2PY 0.14151 -0.00502 -0.09249 -0.03589 -0.01367 50 2PZ 0.06011 0.05316 0.01512 0.09227 0.00097 51 3S -0.04583 0.01906 0.00961 0.03182 -0.00488 52 3PX 0.01913 0.04217 0.01203 0.04334 0.00069 53 3PY -0.00968 -0.01206 -0.01466 -0.01646 -0.00401 54 3PZ 0.03189 0.04337 0.01644 0.05672 0.00242 55 4XX -0.00489 0.00070 0.00402 0.00242 0.00059 56 4YY 0.01061 0.00162 -0.00310 -0.00114 -0.00025 57 4ZZ -0.00772 -0.00302 0.00162 -0.00285 0.00017 58 4XY 0.00661 0.00625 0.00141 0.00413 -0.00019 59 4XZ 0.00299 0.00037 -0.00216 -0.00161 0.00001 60 4YZ -0.00432 0.00432 0.00325 0.00707 0.00058 61 5 H 1S 0.13351 0.02565 0.03570 -0.06277 -0.00943 62 2S 0.04162 -0.00208 0.02045 -0.06027 -0.00737 63 6 H 1S -0.06632 -0.00324 0.02773 0.00002 0.00324 64 2S -0.05823 -0.00224 0.02805 0.00227 0.00472 65 7 C 1S 0.00494 0.00487 0.00262 0.00711 0.00003 66 2S 0.00652 -0.01779 -0.01393 -0.00706 -0.00027 67 2PX 0.02674 0.01833 -0.00434 0.01507 -0.00261 68 2PY 0.01268 0.00410 -0.00277 0.00149 -0.00024 69 2PZ -0.00767 0.04008 0.02387 0.00368 0.00025 70 3S 0.00822 0.00964 -0.00628 0.00077 -0.00236 71 3PX 0.02432 0.02842 0.00540 0.01971 -0.00087 72 3PY 0.00308 -0.00388 -0.00101 -0.00402 -0.00058 73 3PZ 0.01348 0.01605 0.00734 0.01214 0.00141 74 4XX -0.00038 -0.00034 0.00002 -0.00116 -0.00008 75 4YY -0.00241 -0.00145 0.00041 -0.00168 -0.00002 76 4ZZ 0.00309 0.00327 0.00110 0.00335 0.00039 77 4XY -0.00198 -0.00442 -0.00221 -0.00330 -0.00020 78 4XZ 0.00130 0.00201 0.00109 0.00287 0.00002 79 4YZ -0.00222 0.00020 0.00055 -0.00174 0.00005 80 8 H 1S -0.00432 0.01344 0.00853 -0.00302 0.00119 81 2S -0.00756 0.02286 0.01387 0.00057 0.00110 82 9 C 1S 0.00590 0.00211 -0.00130 0.00271 0.00004 83 2S -0.02382 -0.00064 0.00890 -0.00975 0.00004 84 2PX 0.03587 0.07316 0.03409 0.05440 0.00224 85 2PY -0.00774 -0.02075 -0.00976 -0.00599 -0.00072 86 2PZ 0.05509 0.03157 -0.00180 0.04587 0.00086 87 3S -0.02224 -0.01466 0.00898 -0.01214 -0.00077 88 3PX 0.03460 0.05816 0.02672 0.05307 0.00221 89 3PY -0.00908 -0.01994 -0.00696 -0.01331 -0.00093 90 3PZ 0.02588 0.03715 0.01056 0.03469 0.00121 91 4XX 0.00075 -0.00007 -0.00014 0.00036 0.00002 92 4YY 0.00167 -0.00038 -0.00091 0.00019 0.00001 93 4ZZ -0.00072 0.00053 0.00069 0.00076 0.00007 94 4XY 0.00096 0.00036 -0.00045 0.00053 -0.00013 95 4XZ 0.00082 0.00030 -0.00034 0.00073 -0.00005 96 4YZ -0.00123 0.00114 0.00103 -0.00091 -0.00002 97 10 H 1S 0.00962 -0.00076 -0.00455 0.00621 0.00000 98 2S 0.01500 -0.00662 -0.00923 0.00598 0.00009 99 11 H 1S 0.02329 -0.00206 -0.01138 -0.00385 -0.00033 100 2S 0.03270 0.00228 -0.01529 0.00127 0.00011 101 12 H 1S -0.02905 -0.01766 0.00559 -0.00599 -0.00001 102 2S -0.03502 -0.02261 0.00385 -0.01396 -0.00159 103 13 C 1S 0.00837 0.00684 0.00003 0.00723 -0.00010 104 2S -0.01225 -0.01836 -0.00214 -0.01045 0.00008 105 2PX 0.02109 0.02167 -0.00440 0.01415 -0.00053 106 2PY -0.00866 -0.00266 0.00230 -0.01072 0.00021 107 2PZ -0.01815 -0.01077 -0.00639 -0.00845 -0.00045 108 3S -0.02963 -0.04827 -0.01514 -0.04237 -0.00159 109 3PX 0.00379 0.00681 -0.00113 0.00410 -0.00057 110 3PY -0.00862 0.00202 0.00689 -0.00097 0.00036 111 3PZ -0.01111 -0.00968 -0.00376 -0.00874 -0.00028 112 4XX 0.00005 0.00080 -0.00005 0.00097 -0.00007 113 4YY 0.00021 -0.00064 -0.00069 -0.00082 0.00003 114 4ZZ 0.00039 0.00053 0.00089 0.00009 -0.00001 115 4XY 0.00078 -0.00058 0.00063 0.00012 -0.00012 116 4XZ 0.00156 0.00110 -0.00030 0.00111 -0.00002 117 4YZ 0.00092 0.00035 0.00092 0.00029 0.00003 118 14 H 1S 0.00220 0.00535 -0.00647 0.00554 -0.00016 119 2S 0.00808 0.02057 -0.00281 0.01912 0.00090 120 15 H 1S 0.00824 0.00183 0.00614 0.00324 0.00039 121 2S 0.01210 0.01150 0.01206 0.00807 0.00064 122 16 C 1S 0.00797 0.00607 0.00509 0.00171 -0.00112 123 2S -0.01999 -0.00665 -0.00813 -0.01192 0.00193 124 2PX 0.04020 0.00955 0.02403 0.02452 -0.00477 125 2PY -0.00866 0.00323 -0.00417 0.00401 0.00028 126 2PZ 0.02997 0.00130 0.01473 -0.00552 -0.00072 127 3S -0.03599 -0.01623 -0.01482 -0.02304 0.00006 128 3PX 0.02400 0.00213 0.01034 0.01404 -0.00132 129 3PY -0.01970 -0.01007 -0.00402 -0.00756 -0.00019 130 3PZ 0.01135 0.00052 0.00729 -0.00852 -0.00203 131 4XX 0.00526 0.00449 0.00260 0.00460 0.00011 132 4YY -0.00183 -0.00226 -0.00016 -0.00180 -0.00009 133 4ZZ -0.00262 -0.00248 -0.00241 -0.00212 -0.00014 134 4XY 0.00148 0.00010 0.00074 0.00069 -0.00014 135 4XZ 0.00188 0.00152 0.00140 0.00122 -0.00015 136 4YZ 0.00097 -0.00039 0.00053 -0.00069 -0.00011 137 17 H 1S 0.03018 0.01474 0.01887 0.01983 -0.00147 138 2S 0.04599 0.03531 0.02789 0.03929 -0.00035 139 18 H 1S -0.03137 -0.00868 -0.01767 -0.00735 0.00062 140 2S -0.02348 -0.01014 -0.01764 -0.01191 -0.00146 141 19 C 1S 0.00617 -0.00602 -0.00629 0.00012 -0.00032 142 2S -0.00901 0.01121 0.01390 0.00468 0.00102 143 2PX -0.04398 0.01725 -0.00107 -0.00866 0.00420 144 2PY 0.02059 0.03480 -0.03131 -0.02150 -0.00030 145 2PZ 0.03757 -0.01850 0.00235 -0.00072 -0.00233 146 3S 0.00757 0.01702 0.02187 0.01468 -0.00034 147 3PX -0.02344 -0.00030 -0.00126 -0.01086 -0.00021 148 3PY 0.00817 0.01617 -0.00245 -0.00597 -0.00235 149 3PZ 0.01148 -0.00867 -0.00385 -0.00494 -0.00322 150 4XX 0.00042 -0.00289 -0.00021 0.00131 -0.00059 151 4YY -0.00439 0.00399 -0.00207 -0.00334 -0.00021 152 4ZZ 0.00313 -0.00186 0.00166 0.00197 0.00099 153 4XY 0.00073 0.00349 -0.00248 -0.00092 -0.00005 154 4XZ 0.00206 0.00017 0.00032 -0.00070 -0.00062 155 4YZ -0.00096 0.00044 0.00270 0.00220 -0.00094 156 20 H 1S 0.01995 -0.00693 0.00933 0.00674 0.00218 157 2S 0.01800 -0.01033 0.00665 0.00668 0.00550 158 21 H 1S 0.01149 -0.01122 0.00268 0.00345 -0.00349 159 2S -0.00136 -0.02452 -0.00763 -0.01211 -0.00589 160 22 O 1S 0.03774 -0.00344 -0.01121 0.01009 -0.00436 161 2S -0.09441 0.01230 0.02298 -0.02343 0.01093 162 2PX 0.04546 -0.03581 0.01921 0.03991 -0.00559 163 2PY -0.07611 -0.00344 0.05267 -0.00714 -0.01353 164 2PZ -0.06975 0.07742 -0.02169 -0.02655 -0.03017 165 3S -0.14985 0.01353 0.01538 -0.03898 0.00898 166 3PX 0.01003 -0.02205 0.00568 0.01127 -0.00599 167 3PY -0.05565 -0.00330 0.03276 -0.00735 -0.00913 168 3PZ -0.04444 0.03509 -0.01627 -0.02790 -0.02100 169 4XX 0.00725 0.00372 0.00308 0.00427 -0.00034 170 4YY 0.00313 0.00004 -0.00292 0.00117 0.00077 171 4ZZ 0.00194 -0.00278 0.00059 -0.00304 -0.00006 172 4XY -0.00533 0.00165 0.00190 -0.00202 0.00025 173 4XZ -0.00496 0.00095 -0.00050 0.00222 -0.00021 174 4YZ 0.00403 -0.00479 -0.00125 -0.00036 0.00101 175 23 O 1S -0.02385 -0.00216 0.00898 -0.00232 0.00007 176 2S 0.04849 0.00465 -0.01492 0.00972 0.00015 177 2PX -0.02665 -0.04463 0.00742 -0.00521 -0.00250 178 2PY -0.13063 -0.01566 0.07118 0.02551 -0.00132 179 2PZ -0.00371 -0.03690 -0.03161 -0.04257 -0.00205 180 3S 0.09187 0.01378 -0.04137 -0.00885 -0.00295 181 3PX -0.01919 -0.03755 0.00243 -0.01194 -0.00159 182 3PY -0.08467 -0.00727 0.04879 0.01790 -0.00135 183 3PZ -0.00862 -0.03398 -0.02524 -0.03888 -0.00189 184 4XX 0.00008 0.00093 0.00159 0.00276 -0.00004 185 4YY -0.00720 0.00001 0.00370 0.00216 0.00015 186 4ZZ -0.00217 -0.00108 0.00114 -0.00116 0.00026 187 4XY -0.00025 -0.00242 -0.00102 0.00007 -0.00037 188 4XZ 0.00010 0.00045 -0.00055 -0.00064 0.00004 189 4YZ -0.00036 0.00043 0.00044 -0.00008 0.00011 11 12 13 14 15 11 4YY 0.00119 12 4ZZ -0.00014 0.00147 13 4XY 0.00014 0.00047 0.00154 14 4XZ 0.00062 -0.00038 0.00033 0.00159 15 4YZ -0.00009 0.00011 -0.00059 -0.00003 0.00176 16 2 C 1S 0.00015 -0.00017 -0.00075 -0.00159 -0.00090 17 2S -0.00121 -0.00023 0.00184 0.00366 0.00219 18 2PX 0.00212 0.00023 -0.00244 -0.00738 -0.00148 19 2PY 0.00335 -0.00073 0.00112 -0.00301 0.00142 20 2PZ 0.00171 0.00275 -0.00236 -0.00460 -0.00159 21 3S -0.00305 -0.00393 0.00020 0.00521 0.00188 22 3PX 0.00146 0.00021 -0.00169 -0.00548 -0.00266 23 3PY 0.00141 0.00186 0.00191 -0.00237 0.00051 24 3PZ 0.00200 0.00185 -0.00187 -0.00373 0.00001 25 4XX -0.00011 0.00018 -0.00002 -0.00011 0.00004 26 4YY 0.00018 -0.00005 0.00010 0.00004 0.00019 27 4ZZ 0.00004 0.00002 -0.00014 -0.00022 -0.00036 28 4XY -0.00003 0.00000 -0.00002 0.00016 -0.00002 29 4XZ 0.00012 -0.00011 -0.00016 -0.00023 -0.00047 30 4YZ -0.00001 -0.00015 -0.00001 0.00006 -0.00006 31 3 C 1S 0.00000 -0.00018 0.00032 0.00011 0.00055 32 2S 0.00005 0.00085 -0.00024 -0.00052 -0.00046 33 2PX -0.00062 0.00096 0.00565 0.00241 0.00618 34 2PY 0.00002 0.00049 -0.00277 -0.00128 -0.00234 35 2PZ -0.00080 0.00066 0.00410 0.00226 0.00476 36 3S 0.00112 -0.00089 -0.00044 0.00074 -0.00281 37 3PX -0.00043 0.00009 0.00363 0.00256 0.00451 38 3PY 0.00022 -0.00101 -0.00123 0.00086 -0.00179 39 3PZ -0.00028 0.00051 0.00344 0.00211 0.00383 40 4XX 0.00004 0.00004 -0.00017 -0.00011 -0.00022 41 4YY 0.00000 0.00000 0.00013 0.00006 0.00008 42 4ZZ -0.00004 -0.00007 -0.00007 -0.00004 0.00005 43 4XY -0.00004 0.00007 0.00010 -0.00009 0.00013 44 4XZ 0.00005 -0.00027 -0.00028 -0.00002 -0.00017 45 4YZ -0.00004 0.00010 0.00013 -0.00001 0.00013 46 4 C 1S -0.00641 0.00325 0.00022 -0.00109 -0.00102 47 2S 0.01141 -0.00754 -0.00065 0.00248 0.00203 48 2PX -0.00099 -0.00293 -0.01146 -0.00060 -0.00374 49 2PY 0.00782 -0.00958 0.00390 0.00379 0.00004 50 2PZ 0.00094 -0.00501 -0.00385 -0.00047 -0.01406 51 3S 0.01060 -0.00772 -0.00661 0.00298 0.00434 52 3PX 0.00163 -0.00303 -0.00625 0.00036 -0.00432 53 3PY 0.00310 -0.00162 0.00141 0.00216 0.00327 54 3PZ -0.00112 -0.00287 -0.00413 -0.00161 -0.00708 55 4XX -0.00025 0.00017 0.00019 0.00001 -0.00058 56 4YY -0.00004 -0.00032 -0.00013 -0.00021 0.00017 57 4ZZ -0.00032 0.00076 -0.00001 -0.00019 0.00013 58 4XY 0.00013 0.00001 0.00023 0.00044 -0.00050 59 4XZ -0.00021 -0.00019 -0.00044 0.00001 0.00002 60 4YZ -0.00017 -0.00013 -0.00050 -0.00002 0.00065 61 5 H 1S 0.00046 0.00454 0.00711 -0.00422 -0.01374 62 2S 0.00036 0.00606 0.00609 -0.00365 -0.01067 63 6 H 1S 0.00004 0.00233 -0.00237 -0.00088 0.00684 64 2S -0.00318 0.00400 -0.00047 -0.00150 0.00677 65 7 C 1S -0.00020 -0.00108 -0.00006 -0.00025 0.00004 66 2S -0.00036 0.00088 -0.00018 0.00052 -0.00038 67 2PX 0.00226 -0.00295 -0.00513 -0.00627 -0.00560 68 2PY -0.00039 0.00001 -0.00105 -0.00017 -0.00101 69 2PZ 0.00211 -0.00331 -0.00184 -0.00396 -0.00269 70 3S -0.00038 0.00305 0.00173 -0.00070 0.00044 71 3PX 0.00146 -0.00289 -0.00372 -0.00418 -0.00507 72 3PY 0.00027 -0.00024 -0.00116 -0.00096 -0.00192 73 3PZ 0.00071 -0.00320 -0.00274 -0.00185 -0.00278 74 4XX 0.00003 0.00001 -0.00002 -0.00020 -0.00003 75 4YY 0.00011 -0.00006 0.00005 -0.00009 -0.00001 76 4ZZ -0.00018 -0.00014 0.00003 0.00035 -0.00005 77 4XY 0.00003 0.00015 -0.00004 -0.00013 -0.00006 78 4XZ -0.00003 -0.00001 0.00002 0.00009 0.00006 79 4YZ -0.00002 0.00002 -0.00003 -0.00003 -0.00005 80 8 H 1S -0.00013 -0.00057 0.00009 0.00030 -0.00024 81 2S -0.00007 -0.00047 0.00039 0.00057 0.00025 82 9 C 1S -0.00011 -0.00034 -0.00023 0.00011 -0.00014 83 2S 0.00013 0.00064 0.00065 0.00006 0.00084 84 2PX 0.00038 -0.00370 -0.00020 -0.00009 0.00035 85 2PY 0.00064 0.00032 0.00009 -0.00045 -0.00013 86 2PZ 0.00070 -0.00267 -0.00080 -0.00056 -0.00087 87 3S 0.00033 0.00090 -0.00060 -0.00225 -0.00037 88 3PX 0.00014 -0.00317 -0.00114 0.00002 -0.00041 89 3PY 0.00068 0.00009 -0.00033 -0.00093 -0.00087 90 3PZ 0.00057 -0.00225 -0.00014 0.00079 -0.00062 91 4XX 0.00000 -0.00002 0.00009 0.00003 0.00009 92 4YY -0.00002 0.00001 0.00010 0.00008 0.00011 93 4ZZ 0.00000 -0.00008 -0.00027 -0.00007 -0.00029 94 4XY 0.00010 -0.00011 -0.00032 -0.00032 -0.00035 95 4XZ 0.00004 -0.00007 -0.00015 -0.00004 -0.00021 96 4YZ 0.00007 -0.00007 -0.00003 -0.00014 -0.00004 97 10 H 1S 0.00002 -0.00006 -0.00050 -0.00020 -0.00051 98 2S -0.00015 -0.00026 -0.00126 -0.00045 -0.00108 99 11 H 1S 0.00016 -0.00012 0.00120 0.00046 0.00071 100 2S -0.00005 -0.00054 0.00164 0.00139 0.00148 101 12 H 1S 0.00151 -0.00082 0.00164 0.00037 0.00203 102 2S 0.00242 -0.00073 0.00011 -0.00076 0.00161 103 13 C 1S 0.00000 -0.00047 -0.00011 0.00025 -0.00021 104 2S 0.00020 0.00086 0.00063 -0.00036 0.00043 105 2PX 0.00044 -0.00098 -0.00101 0.00023 -0.00102 106 2PY 0.00038 -0.00006 -0.00043 -0.00046 0.00042 107 2PZ 0.00045 0.00082 -0.00013 -0.00011 0.00011 108 3S -0.00019 0.00257 0.00072 -0.00284 0.00142 109 3PX 0.00071 -0.00045 -0.00024 0.00032 -0.00083 110 3PY 0.00028 -0.00046 -0.00112 -0.00107 -0.00020 111 3PZ 0.00005 0.00081 0.00014 -0.00056 0.00043 112 4XX 0.00008 -0.00008 -0.00034 -0.00009 -0.00039 113 4YY -0.00002 0.00002 0.00013 0.00005 0.00016 114 4ZZ -0.00004 0.00005 0.00023 0.00006 0.00020 115 4XY 0.00003 0.00005 0.00006 -0.00001 0.00001 116 4XZ 0.00004 -0.00008 -0.00009 0.00001 -0.00009 117 4YZ -0.00003 -0.00002 -0.00005 0.00000 -0.00009 118 14 H 1S 0.00037 -0.00039 -0.00126 -0.00027 -0.00132 119 2S 0.00022 -0.00168 -0.00296 -0.00027 -0.00265 120 15 H 1S -0.00047 0.00004 0.00090 0.00026 0.00062 121 2S -0.00063 -0.00006 0.00122 0.00055 0.00115 122 16 C 1S 0.00020 -0.00020 -0.00013 0.00002 -0.00081 123 2S -0.00096 -0.00010 0.00022 -0.00014 0.00141 124 2PX 0.00147 0.00069 -0.00048 -0.00043 -0.00193 125 2PY -0.00045 -0.00045 -0.00023 -0.00014 -0.00024 126 2PZ -0.00008 0.00035 0.00059 0.00087 -0.00061 127 3S -0.00009 0.00188 0.00202 0.00168 0.00455 128 3PX -0.00013 0.00029 -0.00018 -0.00054 -0.00043 129 3PY -0.00014 0.00027 -0.00059 -0.00079 0.00078 130 3PZ 0.00025 0.00152 0.00083 -0.00065 -0.00013 131 4XX -0.00009 -0.00007 0.00009 0.00039 -0.00010 132 4YY 0.00008 0.00007 0.00004 -0.00014 0.00009 133 4ZZ 0.00002 0.00009 -0.00011 -0.00034 0.00001 134 4XY 0.00000 0.00006 -0.00003 -0.00001 -0.00008 135 4XZ 0.00006 -0.00003 0.00000 -0.00002 -0.00013 136 4YZ 0.00005 0.00000 0.00003 -0.00004 0.00001 137 17 H 1S 0.00013 0.00003 0.00014 0.00094 -0.00095 138 2S 0.00015 -0.00124 -0.00024 0.00234 -0.00230 139 18 H 1S -0.00027 0.00005 -0.00054 -0.00136 0.00052 140 2S 0.00033 0.00086 -0.00068 -0.00275 -0.00084 141 19 C 1S 0.00082 -0.00093 -0.00159 0.00004 0.00151 142 2S -0.00209 0.00192 0.00368 -0.00077 -0.00355 143 2PX -0.00342 0.00299 0.00479 -0.00315 -0.00422 144 2PY -0.00261 0.00348 0.00903 -0.00029 -0.00626 145 2PZ 0.00272 -0.00311 -0.00487 0.00270 0.00266 146 3S -0.00150 0.00126 0.00332 0.00081 -0.00459 147 3PX -0.00138 0.00312 0.00287 -0.00134 -0.00122 148 3PY 0.00092 0.00143 0.00429 0.00160 -0.00304 149 3PZ 0.00139 0.00066 -0.00142 -0.00099 0.00192 150 4XX -0.00009 0.00052 0.00017 -0.00070 0.00026 151 4YY 0.00014 0.00041 0.00003 0.00016 0.00007 152 4ZZ -0.00010 -0.00098 -0.00033 0.00039 -0.00017 153 4XY -0.00051 0.00054 0.00035 -0.00068 0.00001 154 4XZ 0.00029 0.00015 -0.00024 0.00037 0.00021 155 4YZ 0.00046 0.00030 -0.00017 -0.00005 0.00036 156 20 H 1S 0.00015 -0.00331 -0.00176 0.00214 -0.00066 157 2S 0.00001 -0.00594 -0.00293 0.00406 -0.00033 158 21 H 1S 0.00060 0.00141 0.00014 -0.00067 0.00148 159 2S 0.00093 0.00390 0.00059 -0.00223 0.00346 160 22 O 1S 0.00165 0.00024 0.00514 0.00435 -0.00352 161 2S -0.00373 -0.00008 -0.01185 -0.01008 0.00773 162 2PX -0.00748 0.00924 -0.00782 -0.02253 0.01169 163 2PY 0.01636 -0.00241 -0.01150 0.01250 0.00871 164 2PZ 0.00676 0.02321 0.01348 -0.00380 0.00181 165 3S -0.00007 -0.00057 -0.01638 -0.00820 0.01327 166 3PX -0.00426 0.00817 -0.00261 -0.01442 0.00718 167 3PY 0.01091 -0.00132 -0.00651 0.00879 0.00522 168 3PZ 0.00440 0.01601 0.00814 -0.00437 0.00275 169 4XX -0.00010 0.00021 -0.00022 -0.00032 -0.00006 170 4YY -0.00086 0.00009 0.00087 -0.00061 -0.00071 171 4ZZ 0.00013 -0.00010 0.00010 0.00032 -0.00031 172 4XY 0.00031 -0.00011 0.00019 0.00098 -0.00048 173 4XZ 0.00013 0.00025 0.00023 0.00046 0.00017 174 4YZ -0.00016 -0.00104 -0.00036 0.00015 0.00006 175 23 O 1S -0.00111 -0.00031 -0.00022 -0.00016 0.00026 176 2S 0.00170 0.00077 0.00028 0.00044 -0.00053 177 2PX 0.00338 0.00248 0.00685 -0.00001 -0.00517 178 2PY 0.00516 0.00015 0.00421 0.00111 -0.00299 179 2PZ -0.00174 0.00387 -0.00376 -0.00224 0.00258 180 3S 0.00285 0.00111 0.00040 0.00182 -0.00035 181 3PX 0.00176 0.00200 0.00463 0.00014 -0.00255 182 3PY 0.00394 0.00012 0.00255 0.00088 -0.00214 183 3PZ -0.00074 0.00316 -0.00118 -0.00126 0.00244 184 4XX 0.00013 -0.00003 -0.00036 -0.00005 -0.00015 185 4YY 0.00004 0.00000 0.00042 -0.00011 -0.00028 186 4ZZ -0.00013 0.00003 -0.00010 0.00011 0.00038 187 4XY 0.00043 -0.00018 0.00034 0.00009 -0.00021 188 4XZ -0.00025 0.00013 -0.00002 -0.00009 -0.00022 189 4YZ -0.00024 0.00030 -0.00028 -0.00013 -0.00003 16 17 18 19 20 16 2 C 1S 2.05517 17 2S -0.05942 0.32316 18 2PX 0.00083 0.00632 0.35994 19 2PY -0.00258 -0.00129 -0.01405 0.40873 20 2PZ -0.00441 0.01067 -0.03381 -0.02220 0.38739 21 3S -0.20450 0.29259 -0.05717 -0.00202 -0.00931 22 3PX 0.00418 -0.00219 0.18726 0.02393 0.03749 23 3PY 0.00976 0.00723 0.02974 0.13859 -0.00260 24 3PZ 0.00875 -0.01518 0.04669 0.00758 0.17822 25 4XX -0.01220 -0.01139 0.00061 -0.00677 -0.00936 26 4YY -0.01817 0.00144 -0.00404 0.02139 -0.00293 27 4ZZ -0.01332 -0.00799 0.00182 -0.00895 0.00876 28 4XY 0.00134 -0.00304 -0.00844 -0.00338 0.00298 29 4XZ 0.00254 -0.00564 -0.00237 0.00556 0.00254 30 4YZ 0.00138 -0.00309 0.00335 -0.00090 -0.01143 31 3 C 1S -0.00469 0.00636 -0.00323 -0.01023 -0.00351 32 2S 0.00636 -0.01996 0.00534 0.02833 0.01000 33 2PX -0.00326 0.00541 -0.09220 -0.02246 -0.03275 34 2PY 0.01023 -0.02835 0.02238 0.03697 0.01934 35 2PZ -0.00351 0.01002 -0.03272 -0.01930 -0.06337 36 3S 0.02940 -0.02953 0.02398 0.03316 -0.01944 37 3PX -0.00262 0.00473 -0.08133 -0.02649 -0.04052 38 3PY 0.01155 -0.00748 0.01627 -0.00951 -0.01708 39 3PZ -0.00265 0.00943 -0.02857 -0.01997 -0.05376 40 4XX -0.00042 -0.00018 0.00141 0.00105 0.00170 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 -0.00046 0.00065 0.00105 44 4XZ -0.00001 -0.00057 -0.00120 0.00017 -0.00080 45 4YZ 0.00036 -0.00054 0.00108 0.00065 -0.00214 46 4 C 1S -0.00125 0.00387 -0.00399 -0.00599 -0.00304 47 2S 0.00320 -0.00360 0.01066 0.00962 0.00924 48 2PX 0.00538 -0.01636 -0.00171 0.00606 0.00329 49 2PY 0.00259 -0.00596 0.02276 0.02099 0.01510 50 2PZ 0.00614 -0.01547 0.00825 0.00662 0.00789 51 3S 0.00087 -0.02498 0.01081 0.05318 -0.00592 52 3PX 0.00354 -0.00997 0.00230 0.00637 0.02218 53 3PY -0.00036 -0.00595 -0.00203 0.01891 -0.01450 54 3PZ 0.00353 -0.01871 0.00690 0.00779 -0.00843 55 4XX -0.00016 -0.00002 0.00069 -0.00030 0.00052 56 4YY 0.00000 0.00005 -0.00061 -0.00002 -0.00080 57 4ZZ -0.00019 0.00085 0.00095 -0.00050 0.00065 58 4XY -0.00032 0.00024 -0.00564 -0.00277 -0.00410 59 4XZ 0.00011 -0.00052 0.00239 0.00127 0.00226 60 4YZ -0.00055 0.00046 -0.00618 -0.00234 -0.00476 61 5 H 1S 0.00681 -0.01584 0.01706 -0.00026 0.02381 62 2S 0.00743 -0.01335 0.04586 0.01006 0.05286 63 6 H 1S -0.00262 0.00593 -0.02054 -0.01058 -0.01596 64 2S -0.00401 0.00651 -0.03687 -0.01930 -0.04084 65 7 C 1S 0.01798 -0.03363 0.01864 0.03762 -0.06769 66 2S -0.03645 0.06376 -0.04183 -0.07477 0.14076 67 2PX -0.01661 0.03497 0.13628 -0.00574 0.17332 68 2PY -0.03643 0.07689 -0.02531 -0.04833 0.15381 69 2PZ 0.07116 -0.14281 0.13685 0.14650 -0.16936 70 3S 0.01278 0.01320 -0.01362 -0.08603 0.06539 71 3PX 0.00593 -0.00211 0.09325 0.01789 0.07449 72 3PY -0.00757 0.01633 -0.00709 0.00796 0.08467 73 3PZ 0.00344 -0.02951 0.04959 0.04737 -0.01065 74 4XX 0.00163 -0.00326 0.00642 0.00212 -0.00395 75 4YY 0.00120 -0.00324 0.00101 0.01299 -0.00339 76 4ZZ -0.00344 0.00626 -0.00536 -0.00853 -0.00384 77 4XY -0.00174 0.00343 0.00469 0.00068 0.00554 78 4XZ 0.00188 -0.00379 -0.00863 0.00417 -0.00360 79 4YZ 0.00475 -0.00878 0.00518 -0.00228 -0.00841 80 8 H 1S 0.01297 -0.02822 0.01429 0.00412 -0.04329 81 2S 0.01894 -0.03426 0.03410 0.00004 -0.09302 82 9 C 1S -0.00342 0.00802 -0.00171 -0.01133 0.00913 83 2S 0.00815 -0.01988 0.00477 0.02669 -0.02981 84 2PX 0.00515 -0.01441 -0.02582 0.00554 -0.02075 85 2PY 0.01257 -0.03329 0.00430 0.03316 -0.03492 86 2PZ -0.00252 0.00778 -0.01378 -0.00495 0.01226 87 3S -0.00416 -0.01474 -0.00451 0.08297 0.03880 88 3PX -0.00124 -0.00648 -0.03467 -0.00046 -0.00001 89 3PY 0.00434 -0.01404 0.00944 0.04722 0.01131 90 3PZ 0.00896 -0.00691 -0.00891 0.00380 -0.04333 91 4XX -0.00016 0.00034 -0.00095 -0.00029 -0.00112 92 4YY -0.00103 0.00209 -0.00248 -0.00427 0.00239 93 4ZZ 0.00004 -0.00018 0.00181 0.00074 0.00265 94 4XY -0.00035 0.00082 0.00704 0.00033 0.00783 95 4XZ 0.00024 -0.00047 0.00157 0.00064 -0.00025 96 4YZ 0.00202 -0.00425 0.00516 0.00608 -0.00550 97 10 H 1S -0.00731 0.01725 -0.00226 -0.01459 0.03408 98 2S -0.01235 0.02531 -0.00658 -0.03007 0.07007 99 11 H 1S -0.00246 0.00741 -0.00509 -0.00904 -0.00793 100 2S -0.00333 0.01314 -0.01566 -0.02515 -0.02841 101 12 H 1S -0.05970 0.11308 -0.03710 0.26254 -0.02378 102 2S -0.01326 0.02694 -0.02521 0.24075 -0.00297 103 13 C 1S -0.00187 0.00452 0.00290 -0.00978 -0.00497 104 2S 0.00486 -0.00924 -0.01170 0.01891 0.01167 105 2PX -0.00268 0.01218 0.01588 -0.00679 -0.01118 106 2PY 0.00986 -0.02593 -0.02944 0.03477 0.01199 107 2PZ 0.00286 -0.00841 -0.00832 0.00533 0.00901 108 3S -0.00390 -0.01094 0.01748 0.08170 0.03866 109 3PX 0.00100 0.00567 0.01498 -0.00183 -0.01231 110 3PY 0.00654 -0.02137 -0.01652 0.05320 0.01644 111 3PZ -0.00050 -0.00557 -0.00332 0.00792 0.00945 112 4XX 0.00020 -0.00050 0.00290 0.00128 0.00230 113 4YY -0.00052 0.00086 -0.00021 -0.00201 -0.00244 114 4ZZ -0.00032 0.00079 -0.00140 -0.00089 -0.00142 115 4XY 0.00129 -0.00291 -0.00462 0.00393 0.00429 116 4XZ -0.00019 0.00071 0.00101 -0.00055 -0.00065 117 4YZ -0.00090 0.00179 0.00474 -0.00234 -0.00258 118 14 H 1S -0.00203 0.00888 0.02412 -0.00484 -0.00174 119 2S -0.00284 0.00870 0.03120 -0.01345 -0.00253 120 15 H 1S -0.00400 0.01064 0.00788 -0.01043 -0.01463 121 2S -0.00548 0.01187 0.00426 -0.02105 -0.02892 122 16 C 1S 0.01250 -0.02354 -0.04270 0.02951 0.03884 123 2S -0.02433 0.03980 0.08676 -0.05418 -0.07987 124 2PX 0.05306 -0.11365 -0.14662 0.10198 0.15105 125 2PY -0.02375 0.04995 0.09909 -0.03136 -0.05982 126 2PZ -0.03922 0.07929 0.13832 -0.06930 -0.09251 127 3S 0.00930 0.01814 0.08639 -0.11290 -0.09944 128 3PX 0.00931 -0.03452 -0.08062 0.05034 0.07011 129 3PY -0.00487 0.00851 0.05479 0.00418 -0.02518 130 3PZ -0.00594 0.02439 0.07526 -0.03294 -0.03481 131 4XX -0.00214 0.00319 -0.00623 -0.00424 -0.00683 132 4YY 0.00069 -0.00220 -0.00194 0.01004 0.00171 133 4ZZ -0.00060 0.00058 0.00417 -0.00135 0.01000 134 4XY 0.00337 -0.00623 -0.00484 -0.00289 0.00611 135 4XZ 0.00443 -0.00883 -0.00640 0.00588 0.00120 136 4YZ -0.00256 0.00458 0.00612 0.00227 -0.00224 137 17 H 1S 0.00792 -0.02369 -0.02677 0.00440 0.00952 138 2S 0.01211 -0.03001 -0.06960 0.00601 0.00575 139 18 H 1S 0.00832 -0.01858 -0.01157 0.00242 0.03483 140 2S 0.01288 -0.02369 -0.00281 0.01105 0.08424 141 19 C 1S 0.00025 0.00026 0.00136 -0.00015 0.00016 142 2S -0.00006 0.00034 -0.00337 -0.00054 0.00018 143 2PX -0.00108 0.00207 -0.00740 -0.00091 -0.00238 144 2PY -0.00068 0.00109 -0.00753 0.00107 -0.00085 145 2PZ 0.00007 0.00003 0.00723 0.00215 0.00456 146 3S -0.00128 -0.00122 -0.01088 0.00004 -0.00053 147 3PX -0.00068 -0.00013 -0.00127 -0.00021 -0.00392 148 3PY -0.00003 -0.00067 -0.00937 -0.00263 -0.00552 149 3PZ 0.00106 -0.00181 0.01790 0.00420 0.01282 150 4XX 0.00048 -0.00042 0.00239 0.00028 0.00103 151 4YY 0.00013 -0.00008 -0.00003 0.00012 0.00030 152 4ZZ -0.00039 0.00057 -0.00261 -0.00067 -0.00122 153 4XY 0.00036 -0.00077 0.00255 0.00083 0.00134 154 4XZ 0.00011 -0.00007 0.00005 -0.00024 0.00013 155 4YZ 0.00054 -0.00090 0.00280 0.00054 0.00144 156 20 H 1S -0.00138 0.00168 -0.00774 -0.00188 -0.00413 157 2S -0.00283 0.00407 -0.02170 -0.00691 -0.01858 158 21 H 1S 0.00160 -0.00198 0.01044 0.00157 0.00437 159 2S 0.00238 -0.00252 0.02211 0.00338 0.00787 160 22 O 1S -0.00086 0.00349 -0.00873 -0.00063 -0.00199 161 2S 0.00224 -0.00652 0.01884 0.00084 0.00622 162 2PX 0.01187 -0.02132 0.07645 0.01693 0.03520 163 2PY 0.00215 -0.00272 0.00687 -0.00371 0.00321 164 2PZ 0.01177 -0.01621 0.06906 0.01998 0.04091 165 3S 0.00147 -0.01679 0.05078 0.00541 0.00300 166 3PX 0.00830 -0.01905 0.06637 0.01536 0.02831 167 3PY 0.00122 0.00007 0.00040 -0.00449 0.00369 168 3PZ 0.01000 -0.01249 0.06010 0.01976 0.04048 169 4XX -0.00002 0.00012 -0.00361 -0.00142 -0.00196 170 4YY -0.00012 0.00102 -0.00005 0.00088 0.00052 171 4ZZ 0.00018 0.00085 0.00105 -0.00005 0.00179 172 4XY -0.00045 0.00109 -0.00311 -0.00056 -0.00081 173 4XZ -0.00021 0.00075 -0.00244 -0.00031 -0.00115 174 4YZ -0.00044 0.00075 -0.00161 0.00010 -0.00113 175 23 O 1S -0.00019 -0.00114 0.00169 0.00107 0.00057 176 2S 0.00003 0.00175 -0.00715 -0.00299 -0.00535 177 2PX -0.00138 0.00859 -0.00720 -0.00760 -0.00552 178 2PY 0.00004 0.00065 -0.00415 -0.00762 -0.00340 179 2PZ -0.00020 0.00560 0.00814 0.00586 0.00568 180 3S 0.00213 0.00638 -0.00234 -0.00661 0.01289 181 3PX -0.00124 0.00945 -0.00685 -0.00747 -0.00098 182 3PY 0.00053 0.00104 0.00006 -0.00707 0.00142 183 3PZ -0.00087 0.00634 0.00494 0.00344 0.00114 184 4XX 0.00024 -0.00066 0.00022 0.00022 -0.00014 185 4YY -0.00017 -0.00029 -0.00086 -0.00009 -0.00120 186 4ZZ -0.00040 0.00017 -0.00180 -0.00054 -0.00166 187 4XY 0.00005 0.00030 0.00024 0.00011 0.00041 188 4XZ 0.00005 -0.00014 0.00062 0.00026 0.00041 189 4YZ 0.00001 0.00008 -0.00079 -0.00033 -0.00059 21 22 23 24 25 21 3S 0.31809 22 3PX -0.03832 0.11473 23 3PY -0.01292 0.02643 0.06076 24 3PZ -0.03452 0.05044 0.00950 0.10189 25 4XX -0.00907 -0.00211 -0.00270 -0.00364 0.00135 26 4YY 0.00397 -0.00051 0.00646 -0.00111 -0.00047 27 4ZZ -0.00871 0.00204 -0.00220 0.00396 0.00016 28 4XY -0.00148 -0.00372 -0.00225 -0.00025 0.00013 29 4XZ -0.00416 0.00027 0.00184 0.00075 -0.00008 30 4YZ -0.00279 -0.00021 -0.00008 -0.00412 0.00041 31 3 C 1S 0.02939 -0.00260 -0.01154 -0.00265 -0.00042 32 2S -0.02951 0.00467 0.00745 0.00939 -0.00018 33 2PX 0.02406 -0.08135 -0.01623 -0.02858 0.00141 34 2PY -0.03314 0.02646 -0.00956 0.01996 -0.00106 35 2PZ -0.01941 -0.04054 0.01711 -0.05370 0.00171 36 3S -0.04427 0.01869 0.00752 -0.00406 -0.00027 37 3PX 0.01874 -0.06716 -0.01348 -0.03564 0.00180 38 3PY -0.00753 0.01352 -0.01263 -0.00605 -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 -0.00129 -0.00005 42 4ZZ 0.00044 -0.00094 0.00039 -0.00036 0.00008 43 4XY -0.00013 -0.00096 0.00051 0.00083 -0.00009 44 4XZ -0.00016 -0.00065 0.00017 -0.00155 -0.00005 45 4YZ -0.00203 0.00054 0.00100 -0.00193 0.00002 46 4 C 1S 0.00098 -0.00330 -0.00030 -0.00404 0.00028 47 2S -0.00737 0.00827 0.00323 0.00924 -0.00063 48 2PX 0.00709 0.01418 -0.01322 0.00078 -0.00025 49 2PY -0.00900 0.01744 -0.00084 0.02615 -0.00114 50 2PZ -0.00983 0.02771 -0.00951 0.00063 0.00002 51 3S -0.02210 0.00935 0.00881 0.00556 -0.00036 52 3PX 0.00102 0.01313 -0.00606 0.00970 -0.00088 53 3PY -0.00961 -0.00730 0.00352 0.00052 0.00054 54 3PZ -0.00937 0.01643 -0.00526 -0.00741 0.00062 55 4XX 0.00027 0.00108 -0.00073 -0.00014 -0.00006 56 4YY 0.00112 -0.00042 -0.00022 -0.00027 0.00004 57 4ZZ -0.00089 0.00008 0.00101 0.00050 0.00004 58 4XY 0.00044 -0.00363 -0.00123 -0.00344 0.00017 59 4XZ 0.00075 0.00255 -0.00087 0.00210 -0.00011 60 4YZ 0.00281 -0.00450 -0.00179 -0.00382 0.00022 61 5 H 1S -0.03271 0.02261 0.01166 0.00881 0.00020 62 2S -0.03951 0.04220 0.01810 0.03071 -0.00136 63 6 H 1S 0.01054 -0.02225 0.00120 -0.01498 0.00075 64 2S 0.01274 -0.03699 -0.00147 -0.03038 0.00213 65 7 C 1S -0.01034 0.00025 0.01005 -0.01403 0.00248 66 2S 0.03862 -0.00330 -0.02694 0.03782 -0.00538 67 2PX 0.01022 0.10266 0.01649 0.09174 -0.00890 68 2PY 0.05258 -0.00910 -0.00383 0.06941 -0.00235 69 2PZ -0.16316 0.06058 0.06383 -0.04826 0.00597 70 3S -0.02939 -0.00060 -0.01336 0.00584 -0.00138 71 3PX -0.01842 0.06814 0.01906 0.04183 -0.00478 72 3PY 0.00735 0.00814 0.00365 0.04060 -0.00224 73 3PZ -0.02739 0.03049 0.01546 0.00378 -0.00013 74 4XX -0.00338 0.00277 0.00138 0.00017 0.00028 75 4YY -0.00261 0.00162 0.00408 -0.00087 -0.00018 76 4ZZ 0.00717 -0.00463 -0.00327 -0.00351 0.00016 77 4XY 0.00320 0.00401 0.00027 0.00417 -0.00023 78 4XZ -0.00086 -0.00450 0.00020 -0.00251 0.00015 79 4YZ -0.01073 0.00186 -0.00055 -0.00324 0.00055 80 8 H 1S -0.05142 -0.00239 0.00751 -0.02122 0.00322 81 2S -0.05497 -0.00047 0.00843 -0.03908 0.00475 82 9 C 1S 0.00718 -0.00302 -0.00323 0.00560 0.00026 83 2S -0.01962 0.00419 0.00945 -0.01569 -0.00046 84 2PX -0.02336 -0.02813 0.01006 -0.03666 -0.00142 85 2PY -0.02832 0.01659 -0.00436 -0.02511 -0.00176 86 2PZ 0.04651 -0.01663 -0.00293 0.01451 -0.00015 87 3S -0.00586 0.01255 0.02469 0.02134 -0.00229 88 3PX 0.00008 -0.02681 0.00116 -0.01870 -0.00075 89 3PY -0.01312 0.01739 0.00855 0.00882 -0.00197 90 3PZ 0.00602 -0.01413 0.00184 -0.02249 0.00046 91 4XX 0.00077 -0.00137 -0.00004 -0.00031 0.00012 92 4YY 0.00178 -0.00127 -0.00121 -0.00034 -0.00011 93 4ZZ 0.00033 0.00175 -0.00037 0.00244 0.00001 94 4XY 0.00039 0.00546 0.00068 0.00502 -0.00034 95 4XZ -0.00106 0.00189 0.00029 -0.00034 -0.00002 96 4YZ -0.00700 0.00257 0.00331 -0.00234 0.00012 97 10 H 1S 0.03847 -0.00271 -0.00556 0.02945 -0.00002 98 2S 0.04645 -0.00105 -0.01426 0.04530 -0.00089 99 11 H 1S 0.00618 -0.00750 0.00885 -0.00741 0.00003 100 2S 0.01622 -0.01710 0.00181 -0.02120 0.00000 101 12 H 1S 0.11352 -0.00304 0.08678 -0.01217 -0.00838 102 2S 0.03020 0.00731 0.07561 0.00636 -0.00615 103 13 C 1S 0.00067 0.00077 -0.00307 -0.00549 0.00047 104 2S -0.00689 -0.00473 0.00890 0.01077 -0.00101 105 2PX -0.01441 0.01782 0.02388 -0.02873 0.00038 106 2PY -0.02604 -0.01865 0.01200 0.01718 -0.00288 107 2PZ -0.01325 -0.00815 -0.00983 0.00669 -0.00090 108 3S -0.01254 0.01981 0.03096 0.03872 -0.00246 109 3PX -0.01099 0.01335 0.01265 -0.01660 -0.00012 110 3PY -0.01853 -0.00366 0.01606 0.01299 -0.00215 111 3PZ -0.00910 -0.00399 -0.00081 0.00639 -0.00046 112 4XX -0.00104 0.00344 0.00004 0.00097 -0.00006 113 4YY 0.00050 -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 0.00235 0.00016 116 4XZ 0.00037 0.00103 0.00076 -0.00093 0.00002 117 4YZ 0.00232 0.00202 -0.00063 -0.00069 0.00025 118 14 H 1S -0.00848 0.02237 0.01112 -0.01169 -0.00044 119 2S -0.00445 0.02872 0.00360 -0.01172 -0.00081 120 15 H 1S 0.01524 0.00229 0.00400 -0.00943 0.00158 121 2S 0.01539 -0.00671 0.00031 -0.02039 0.00254 122 16 C 1S 0.00125 -0.00288 0.00512 0.00424 -0.00301 123 2S 0.01335 0.01513 -0.01520 -0.01548 0.00485 124 2PX -0.07882 -0.05761 0.01083 0.05669 0.00689 125 2PY 0.02976 0.04473 -0.00969 -0.02599 0.00490 126 2PZ 0.08440 0.04043 -0.01902 -0.02852 0.00706 127 3S -0.01832 0.00015 -0.02640 -0.02205 0.00736 128 3PX -0.01304 -0.03329 0.00299 0.02350 0.00269 129 3PY -0.00188 0.02698 -0.00010 -0.00422 0.00268 130 3PZ 0.01825 0.02580 -0.00350 -0.00627 0.00352 131 4XX 0.00597 -0.00532 -0.00288 -0.00521 0.00069 132 4YY -0.00175 0.00022 0.00371 0.00150 -0.00037 133 4ZZ -0.00251 0.00431 0.00064 0.00519 -0.00047 134 4XY -0.00431 -0.00260 -0.00260 0.00307 0.00041 135 4XZ -0.00706 -0.00300 0.00082 0.00034 0.00046 136 4YZ 0.00449 0.00274 0.00152 -0.00026 0.00011 137 17 H 1S -0.00774 -0.02679 -0.01403 0.00319 0.00908 138 2S 0.00112 -0.04474 -0.01817 -0.00987 0.00752 139 18 H 1S -0.04270 0.00427 0.00251 0.01823 -0.00256 140 2S -0.04930 0.02137 0.00951 0.04036 -0.00468 141 19 C 1S -0.00419 0.00010 0.00054 0.00092 0.00019 142 2S 0.00365 0.00107 0.00173 -0.00439 -0.00027 143 2PX 0.01184 0.00105 0.00003 -0.01207 -0.00070 144 2PY 0.00687 -0.00036 0.00553 -0.00636 -0.00041 145 2PZ 0.00598 0.00528 -0.00626 0.00581 -0.00039 146 3S 0.00439 -0.00164 0.00136 -0.00770 -0.00040 147 3PX -0.00240 0.00021 0.00344 -0.00318 0.00035 148 3PY -0.00405 -0.00578 0.00180 -0.00555 0.00022 149 3PZ -0.01252 0.01008 0.00615 0.01235 -0.00006 150 4XX -0.00390 0.00120 0.00208 0.00178 0.00025 151 4YY -0.00108 -0.00037 0.00030 0.00056 -0.00005 152 4ZZ 0.00518 -0.00101 -0.00271 -0.00227 -0.00018 153 4XY -0.00119 0.00217 0.00108 0.00121 0.00006 154 4XZ -0.00128 -0.00026 0.00014 0.00085 0.00007 155 4YZ -0.00449 0.00182 0.00117 0.00203 0.00014 156 20 H 1S 0.01936 -0.00150 -0.01080 -0.00686 -0.00065 157 2S 0.03533 -0.01102 -0.02152 -0.01682 -0.00053 158 21 H 1S -0.01723 0.00328 0.00796 0.01005 0.00089 159 2S -0.03001 0.00807 0.01452 0.01802 0.00148 160 22 O 1S -0.00107 -0.00056 0.00515 -0.00590 -0.00014 161 2S 0.00913 0.00307 -0.01312 0.01140 0.00042 162 2PX -0.07276 0.05129 0.03430 0.04481 0.00490 163 2PY -0.03655 -0.01299 -0.00802 0.02235 0.00060 164 2PZ -0.12259 0.04051 0.05984 0.05639 0.00346 165 3S -0.01442 0.01288 -0.01035 0.02354 0.00010 166 3PX -0.06269 0.04287 0.02960 0.03649 0.00300 167 3PY -0.02151 -0.01035 -0.00643 0.01454 0.00032 168 3PZ -0.08944 0.03614 0.04466 0.04907 0.00237 169 4XX -0.00039 -0.00204 -0.00030 -0.00148 0.00029 170 4YY 0.00297 0.00123 0.00073 -0.00117 -0.00013 171 4ZZ 0.00104 0.00104 -0.00026 0.00072 -0.00015 172 4XY 0.00253 -0.00224 -0.00114 -0.00149 -0.00021 173 4XZ -0.00002 -0.00175 0.00020 -0.00079 0.00005 174 4YZ 0.00451 -0.00101 -0.00181 -0.00153 -0.00018 175 23 O 1S 0.00667 0.00086 -0.00316 0.00068 -0.00009 176 2S -0.01635 -0.00403 0.00709 -0.00509 0.00031 177 2PX -0.01209 -0.01226 0.01434 -0.00719 0.00067 178 2PY -0.01213 -0.00638 -0.00170 -0.00694 0.00026 179 2PZ -0.00824 -0.00383 0.01315 0.01265 -0.00002 180 3S -0.01709 -0.00193 0.00792 0.00884 -0.00036 181 3PX -0.00388 -0.01131 0.00922 -0.00292 0.00025 182 3PY -0.00927 -0.00301 -0.00092 -0.00237 0.00006 183 3PZ -0.00690 -0.00574 0.01151 0.00748 0.00007 184 4XX -0.00102 0.00048 0.00015 -0.00004 0.00006 185 4YY -0.00025 -0.00061 -0.00008 -0.00132 0.00002 186 4ZZ 0.00128 -0.00159 -0.00068 -0.00120 0.00004 187 4XY -0.00057 0.00002 0.00045 0.00031 -0.00001 188 4XZ 0.00009 0.00076 -0.00008 0.00043 0.00000 189 4YZ -0.00013 -0.00066 0.00020 -0.00039 0.00005 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 -0.00004 -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 -0.00097 0.00047 -0.00119 -0.00108 34 2PY 0.00130 -0.00050 0.00065 -0.00017 0.00065 35 2PZ -0.00177 -0.00028 -0.00105 -0.00081 0.00213 36 3S 0.00050 0.00045 0.00013 -0.00015 0.00203 37 3PX -0.00098 -0.00094 0.00097 -0.00065 -0.00055 38 3PY -0.00015 -0.00038 0.00051 -0.00016 0.00099 39 3PZ -0.00130 -0.00036 -0.00082 -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 -0.00028 -0.00012 -0.00035 -0.00057 -0.00037 47 2S 0.00069 0.00049 0.00033 0.00099 0.00050 48 2PX -0.00033 0.00271 0.00141 0.00597 0.00158 49 2PY 0.00144 -0.00129 0.00105 -0.00142 0.00049 50 2PZ -0.00043 0.00302 0.00091 0.00631 0.00136 51 3S 0.00237 0.00044 0.00033 0.00273 0.00138 52 3PX -0.00035 0.00259 0.00053 0.00453 0.00046 53 3PY 0.00129 -0.00181 0.00017 -0.00163 0.00028 54 3PZ -0.00040 0.00207 0.00059 0.00439 0.00126 55 4XX -0.00006 0.00011 -0.00006 0.00016 0.00001 56 4YY 0.00000 -0.00004 0.00004 0.00005 0.00004 57 4ZZ 0.00000 -0.00007 -0.00007 -0.00027 -0.00010 58 4XY -0.00013 0.00007 0.00010 0.00028 0.00013 59 4XZ 0.00006 -0.00004 0.00009 -0.00002 0.00001 60 4YZ -0.00008 -0.00005 0.00013 0.00017 0.00013 61 5 H 1S -0.00172 0.00265 -0.00062 0.00336 -0.00055 62 2S -0.00082 0.00290 -0.00088 0.00164 -0.00155 63 6 H 1S -0.00032 -0.00040 -0.00020 -0.00072 -0.00014 64 2S -0.00059 -0.00141 0.00002 -0.00160 0.00009 65 7 C 1S 0.00155 -0.00420 -0.00156 0.00213 0.00421 66 2S -0.00326 0.00722 0.00308 -0.00391 -0.00841 67 2PX -0.00028 0.00638 -0.00408 0.01036 -0.00519 68 2PY -0.01207 0.00851 -0.00039 -0.00293 0.00336 69 2PZ 0.00176 0.00443 -0.00526 0.00376 0.00905 70 3S -0.00532 0.00809 0.00240 -0.00250 -0.00508 71 3PX -0.00010 0.00510 -0.00299 0.00777 -0.00133 72 3PY -0.00298 0.00382 0.00025 -0.00014 -0.00007 73 3PZ 0.00079 0.00264 -0.00203 0.00296 0.00156 74 4XX -0.00007 -0.00011 -0.00022 0.00008 0.00039 75 4YY 0.00092 -0.00041 -0.00009 0.00025 -0.00012 76 4ZZ -0.00064 0.00009 0.00007 -0.00026 0.00036 77 4XY 0.00014 -0.00024 0.00000 -0.00021 -0.00020 78 4XZ 0.00047 -0.00039 0.00021 0.00031 -0.00003 79 4YZ -0.00035 0.00029 0.00002 -0.00030 0.00041 80 8 H 1S -0.00541 0.00600 -0.00050 -0.00386 0.00430 81 2S -0.00515 0.00363 -0.00146 -0.00294 0.00651 82 9 C 1S -0.00184 0.00091 -0.00023 -0.00041 0.00131 83 2S 0.00422 -0.00202 0.00059 0.00073 -0.00237 84 2PX 0.00003 0.00384 -0.00219 0.00834 -0.00039 85 2PY 0.00966 -0.00314 0.00170 0.00071 -0.00740 86 2PZ -0.00141 0.00244 -0.00157 0.00444 0.00052 87 3S 0.00631 -0.00209 0.00060 0.00270 -0.00460 88 3PX -0.00054 0.00303 -0.00110 0.00654 -0.00033 89 3PY 0.00491 -0.00129 0.00022 0.00044 -0.00278 90 3PZ 0.00000 0.00089 -0.00111 0.00323 0.00180 91 4XX -0.00018 0.00000 -0.00007 -0.00005 0.00020 92 4YY -0.00005 0.00017 0.00010 -0.00011 -0.00035 93 4ZZ -0.00023 0.00010 -0.00001 0.00004 0.00029 94 4XY -0.00002 0.00028 -0.00017 0.00040 -0.00014 95 4XZ 0.00011 0.00002 0.00005 0.00007 -0.00005 96 4YZ 0.00015 0.00014 -0.00020 0.00012 0.00026 97 10 H 1S -0.00252 0.00058 -0.00017 0.00004 0.00108 98 2S -0.00366 0.00156 0.00008 -0.00011 0.00044 99 11 H 1S 0.00078 -0.00025 -0.00060 0.00019 -0.00046 100 2S 0.00151 -0.00121 -0.00075 0.00014 -0.00050 101 12 H 1S 0.01634 -0.00971 -0.00295 0.00195 -0.00192 102 2S 0.01547 -0.00749 -0.00222 0.00326 -0.00198 103 13 C 1S -0.00143 0.00053 0.00093 0.00007 -0.00064 104 2S 0.00323 -0.00125 -0.00173 -0.00013 0.00122 105 2PX -0.00081 0.00175 0.00065 0.00150 -0.00066 106 2PY 0.00804 -0.00210 -0.00627 0.00189 0.00406 107 2PZ 0.00077 -0.00044 -0.00062 -0.00117 0.00038 108 3S 0.00585 -0.00262 -0.00247 -0.00095 0.00081 109 3PX 0.00012 0.00058 0.00023 0.00058 -0.00034 110 3PY 0.00550 -0.00111 -0.00285 0.00257 0.00139 111 3PZ 0.00039 0.00007 -0.00044 -0.00070 -0.00006 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 -0.00103 0.00158 0.00091 0.00023 -0.00040 119 2S -0.00204 0.00284 0.00120 0.00120 -0.00008 120 15 H 1S -0.00148 -0.00042 0.00088 0.00005 -0.00047 121 2S -0.00246 -0.00047 0.00078 0.00028 -0.00048 122 16 C 1S 0.00153 -0.00045 0.00268 0.00425 -0.00254 123 2S -0.00336 -0.00022 -0.00519 -0.00790 0.00489 124 2PX 0.00296 -0.00145 0.00478 0.00516 -0.00638 125 2PY -0.00941 0.00199 0.00390 -0.00538 -0.00201 126 2PZ -0.00238 -0.01051 -0.00543 -0.00062 0.00306 127 3S -0.00711 0.00066 -0.00477 -0.01019 0.00600 128 3PX 0.00233 -0.00185 0.00237 0.00210 -0.00362 129 3PY -0.00354 0.00038 0.00167 -0.00316 -0.00065 130 3PZ -0.00166 -0.00397 -0.00262 0.00003 0.00135 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 -0.00247 -0.00320 0.00112 -0.00094 -0.00127 138 2S -0.00184 -0.00276 0.00255 0.00191 -0.00141 139 18 H 1S -0.00269 0.00791 0.00211 -0.00375 -0.00098 140 2S -0.00208 0.00849 0.00253 -0.00082 -0.00283 141 19 C 1S 0.00011 -0.00013 -0.00001 -0.00031 0.00002 142 2S -0.00014 0.00063 -0.00017 0.00102 -0.00002 143 2PX 0.00013 0.00055 -0.00015 0.00053 0.00008 144 2PY 0.00016 0.00011 0.00030 0.00031 0.00010 145 2PZ 0.00021 0.00007 -0.00034 0.00018 -0.00021 146 3S 0.00008 0.00088 -0.00014 0.00215 -0.00004 147 3PX 0.00019 -0.00033 -0.00001 -0.00072 0.00001 148 3PY -0.00015 0.00015 0.00014 0.00032 0.00012 149 3PZ 0.00018 0.00030 -0.00058 0.00027 -0.00048 150 4XX -0.00003 -0.00006 -0.00003 -0.00014 -0.00005 151 4YY 0.00003 0.00001 0.00004 -0.00002 0.00000 152 4ZZ -0.00001 0.00000 0.00003 0.00007 0.00003 153 4XY -0.00002 0.00004 0.00001 0.00008 0.00002 154 4XZ -0.00001 -0.00002 0.00003 -0.00004 -0.00001 155 4YZ -0.00005 0.00007 -0.00003 0.00014 0.00000 156 20 H 1S -0.00001 0.00019 0.00000 0.00050 0.00011 157 2S -0.00024 -0.00051 0.00061 -0.00062 0.00069 158 21 H 1S -0.00014 -0.00027 -0.00012 -0.00054 -0.00019 159 2S 0.00005 -0.00087 -0.00028 -0.00200 -0.00042 160 22 O 1S 0.00030 0.00013 0.00009 0.00014 0.00009 161 2S -0.00063 -0.00025 -0.00031 -0.00020 -0.00021 162 2PX -0.00105 0.00019 -0.00141 0.00080 -0.00046 163 2PY -0.00025 -0.00007 -0.00008 -0.00002 -0.00036 164 2PZ 0.00007 0.00117 -0.00060 0.00137 -0.00048 165 3S -0.00065 0.00050 -0.00094 -0.00106 0.00041 166 3PX -0.00057 0.00050 -0.00124 0.00013 -0.00028 167 3PY -0.00010 -0.00027 0.00015 -0.00035 -0.00038 168 3PZ 0.00022 0.00048 -0.00066 0.00035 -0.00077 169 4XX -0.00011 -0.00001 0.00009 0.00026 0.00004 170 4YY 0.00008 -0.00001 -0.00002 0.00006 -0.00002 171 4ZZ 0.00000 -0.00001 -0.00003 -0.00009 -0.00010 172 4XY 0.00003 0.00002 0.00002 0.00002 -0.00003 173 4XZ 0.00005 -0.00008 0.00007 -0.00009 0.00001 174 4YZ 0.00005 -0.00011 0.00001 -0.00018 0.00001 175 23 O 1S -0.00007 -0.00017 0.00011 -0.00009 0.00002 176 2S 0.00009 0.00040 -0.00026 0.00036 0.00004 177 2PX 0.00003 -0.00016 -0.00121 -0.00187 -0.00076 178 2PY -0.00072 0.00072 -0.00066 0.00078 -0.00013 179 2PZ 0.00107 -0.00087 -0.00055 -0.00320 -0.00079 180 3S -0.00018 0.00073 -0.00031 0.00037 -0.00033 181 3PX 0.00004 -0.00040 -0.00090 -0.00189 -0.00074 182 3PY -0.00073 0.00085 -0.00058 0.00088 -0.00014 183 3PZ 0.00081 -0.00100 -0.00051 -0.00313 -0.00068 184 4XX 0.00000 0.00007 0.00002 0.00015 0.00002 185 4YY -0.00001 0.00004 -0.00003 0.00009 0.00002 186 4ZZ 0.00001 -0.00011 0.00003 -0.00015 -0.00001 187 4XY 0.00003 -0.00002 -0.00002 -0.00009 -0.00003 188 4XZ 0.00001 -0.00001 0.00003 -0.00002 0.00000 189 4YZ 0.00000 0.00002 -0.00001 0.00000 -0.00001 31 32 33 34 35 31 3 C 1S 2.05517 32 2S -0.05943 0.32317 33 2PX 0.00083 0.00631 0.35993 34 2PY 0.00258 0.00129 0.01403 0.40871 35 2PZ -0.00440 0.01066 -0.03381 0.02219 0.38744 36 3S -0.20445 0.29253 -0.05710 0.00196 -0.00926 37 3PX 0.00418 -0.00218 0.18738 -0.02395 0.03754 38 3PY -0.00975 -0.00723 -0.02976 0.13853 0.00259 39 3PZ 0.00873 -0.01518 0.04673 -0.00760 0.17823 40 4XX -0.01219 -0.01140 0.00059 0.00678 -0.00934 41 4YY -0.01817 0.00144 -0.00401 -0.02139 -0.00297 42 4ZZ -0.01332 -0.00799 0.00182 0.00894 0.00878 43 4XY -0.00134 0.00304 0.00845 -0.00335 -0.00299 44 4XZ 0.00254 -0.00564 -0.00234 -0.00557 0.00253 45 4YZ -0.00138 0.00310 -0.00336 -0.00095 0.01142 46 4 C 1S -0.00147 0.00182 0.01365 -0.00685 0.00687 47 2S 0.00120 -0.01431 -0.02006 0.00735 -0.01358 48 2PX -0.00630 0.00719 -0.10794 0.04575 -0.07677 49 2PY -0.00004 0.00340 0.03206 -0.02357 0.01698 50 2PZ -0.01080 0.01514 -0.10704 0.03464 -0.08736 51 3S 0.01521 0.00285 -0.05571 0.05146 -0.00665 52 3PX 0.00393 -0.00876 -0.05406 0.02839 -0.06204 53 3PY -0.00195 0.00947 0.03173 0.01017 0.03238 54 3PZ -0.00016 0.01058 -0.07631 0.02511 -0.03969 55 4XX -0.00156 0.00290 -0.00342 0.00280 -0.00655 56 4YY 0.00014 -0.00121 0.00212 -0.00334 0.00170 57 4ZZ -0.00017 -0.00024 0.00024 0.00072 0.00275 58 4XY 0.00075 -0.00183 0.00244 0.00111 0.00236 59 4XZ -0.00158 0.00365 -0.00737 0.00300 -0.00459 60 4YZ 0.00090 -0.00218 0.00148 0.00141 0.00159 61 5 H 1S -0.00262 0.00592 -0.02057 0.01059 -0.01598 62 2S -0.00401 0.00649 -0.03691 0.01932 -0.04084 63 6 H 1S 0.00679 -0.01583 0.01705 0.00023 0.02378 64 2S 0.00741 -0.01333 0.04584 -0.01012 0.05277 65 7 C 1S -0.00342 0.00803 -0.00172 0.01132 0.00913 66 2S 0.00815 -0.01989 0.00480 -0.02667 -0.02982 67 2PX 0.00517 -0.01447 -0.02584 -0.00557 -0.02080 68 2PY -0.01256 0.03327 -0.00435 0.03312 0.03491 69 2PZ -0.00253 0.00780 -0.01379 0.00495 0.01228 70 3S -0.00415 -0.01475 -0.00441 -0.08302 0.03875 71 3PX -0.00123 -0.00651 -0.03470 0.00039 -0.00004 72 3PY -0.00435 0.01404 -0.00953 0.04723 -0.01128 73 3PZ 0.00895 -0.00690 -0.00894 -0.00373 -0.04336 74 4XX -0.00016 0.00034 -0.00094 0.00029 -0.00111 75 4YY -0.00102 0.00208 -0.00249 0.00426 0.00238 76 4ZZ 0.00004 -0.00017 0.00180 -0.00073 0.00266 77 4XY 0.00036 -0.00082 -0.00704 0.00033 -0.00783 78 4XZ 0.00025 -0.00047 0.00157 -0.00064 -0.00026 79 4YZ -0.00202 0.00426 -0.00517 0.00608 0.00550 80 8 H 1S -0.00731 0.01725 -0.00229 0.01456 0.03408 81 2S -0.01236 0.02532 -0.00662 0.03002 0.07007 82 9 C 1S 0.01799 -0.03364 0.01868 -0.03756 -0.06772 83 2S -0.03645 0.06377 -0.04193 0.07465 0.14081 84 2PX -0.01668 0.03510 0.13628 0.00576 0.17352 85 2PY 0.03638 -0.07678 0.02540 -0.04809 -0.15357 86 2PZ 0.07118 -0.14286 0.13710 -0.14633 -0.16949 87 3S 0.01276 0.01322 -0.01371 0.08598 0.06542 88 3PX 0.00590 -0.00206 0.09328 -0.01788 0.07455 89 3PY 0.00757 -0.01632 0.00713 0.00807 -0.08459 90 3PZ 0.00345 -0.02952 0.04969 -0.04733 -0.01069 91 4XX 0.00163 -0.00326 0.00644 -0.00212 -0.00394 92 4YY 0.00121 -0.00325 0.00102 -0.01298 -0.00342 93 4ZZ -0.00344 0.00627 -0.00538 0.00852 -0.00383 94 4XY 0.00174 -0.00343 -0.00468 0.00069 -0.00554 95 4XZ 0.00189 -0.00381 -0.00862 -0.00418 -0.00361 96 4YZ -0.00475 0.00877 -0.00518 -0.00231 0.00840 97 10 H 1S 0.01297 -0.02822 0.01429 -0.00408 -0.04329 98 2S 0.01894 -0.03426 0.03409 0.00008 -0.09304 99 11 H 1S -0.05970 0.11309 -0.03696 -0.26253 -0.02404 100 2S -0.01327 0.02695 -0.02510 -0.24076 -0.00320 101 12 H 1S -0.00246 0.00741 -0.00512 0.00905 -0.00794 102 2S -0.00333 0.01314 -0.01576 0.02519 -0.02843 103 13 C 1S 0.01250 -0.02354 -0.04267 -0.02958 0.03883 104 2S -0.02433 0.03980 0.08670 0.05433 -0.07985 105 2PX 0.05303 -0.11358 -0.14633 -0.10219 0.15094 106 2PY 0.02383 -0.05012 -0.09928 -0.03163 0.06002 107 2PZ -0.03923 0.07931 0.13823 0.06950 -0.09249 108 3S 0.00929 0.01815 0.08623 0.11307 -0.09939 109 3PX 0.00931 -0.03451 -0.08044 -0.05047 0.07008 110 3PY 0.00489 -0.00856 -0.05493 0.00405 0.02525 111 3PZ -0.00595 0.02440 0.07521 0.03306 -0.03481 112 4XX -0.00213 0.00318 -0.00625 0.00425 -0.00681 113 4YY 0.00069 -0.00218 -0.00192 -0.01005 0.00169 114 4ZZ -0.00060 0.00058 0.00417 0.00135 0.01000 115 4XY -0.00338 0.00624 0.00484 -0.00286 -0.00613 116 4XZ 0.00443 -0.00882 -0.00638 -0.00590 0.00119 117 4YZ 0.00256 -0.00459 -0.00614 0.00224 0.00224 118 14 H 1S 0.00792 -0.02369 -0.02677 -0.00443 0.00953 119 2S 0.01211 -0.03000 -0.06963 -0.00605 0.00574 120 15 H 1S 0.00832 -0.01859 -0.01156 -0.00246 0.03483 121 2S 0.01288 -0.02369 -0.00275 -0.01114 0.08424 122 16 C 1S -0.00187 0.00452 0.00288 0.00979 -0.00497 123 2S 0.00486 -0.00924 -0.01168 -0.01893 0.01165 124 2PX -0.00268 0.01216 0.01584 0.00678 -0.01117 125 2PY -0.00986 0.02595 0.02942 0.03481 -0.01198 126 2PZ 0.00285 -0.00838 -0.00830 -0.00532 0.00899 127 3S -0.00389 -0.01094 0.01764 -0.08176 0.03867 128 3PX 0.00100 0.00566 0.01493 0.00182 -0.01232 129 3PY -0.00654 0.02138 0.01646 0.05324 -0.01642 130 3PZ -0.00050 -0.00555 -0.00327 -0.00789 0.00944 131 4XX 0.00020 -0.00051 0.00289 -0.00128 0.00231 132 4YY -0.00053 0.00087 -0.00020 0.00202 -0.00245 133 4ZZ -0.00032 0.00078 -0.00140 0.00089 -0.00142 134 4XY -0.00129 0.00291 0.00461 0.00394 -0.00428 135 4XZ -0.00019 0.00072 0.00102 0.00055 -0.00065 136 4YZ 0.00090 -0.00179 -0.00474 -0.00235 0.00258 137 17 H 1S -0.00203 0.00888 0.02408 0.00485 -0.00173 138 2S -0.00284 0.00870 0.03112 0.01347 -0.00251 139 18 H 1S -0.00400 0.01065 0.00790 0.01045 -0.01463 140 2S -0.00548 0.01187 0.00429 0.02109 -0.02893 141 19 C 1S 0.00025 0.00026 0.00137 0.00015 0.00016 142 2S -0.00006 0.00034 -0.00337 0.00054 0.00017 143 2PX -0.00108 0.00207 -0.00740 0.00092 -0.00238 144 2PY 0.00068 -0.00108 0.00751 0.00107 0.00084 145 2PZ 0.00007 0.00004 0.00722 -0.00215 0.00455 146 3S -0.00128 -0.00122 -0.01090 -0.00003 -0.00056 147 3PX -0.00068 -0.00013 -0.00125 0.00021 -0.00391 148 3PY 0.00003 0.00068 0.00934 -0.00263 0.00550 149 3PZ 0.00106 -0.00181 0.01789 -0.00421 0.01281 150 4XX 0.00048 -0.00042 0.00239 -0.00028 0.00103 151 4YY 0.00013 -0.00008 -0.00002 -0.00012 0.00030 152 4ZZ -0.00039 0.00058 -0.00261 0.00067 -0.00122 153 4XY -0.00036 0.00076 -0.00255 0.00083 -0.00134 154 4XZ 0.00011 -0.00007 0.00006 0.00024 0.00013 155 4YZ -0.00054 0.00090 -0.00280 0.00054 -0.00144 156 20 H 1S -0.00138 0.00168 -0.00775 0.00189 -0.00413 157 2S -0.00282 0.00407 -0.02169 0.00692 -0.01856 158 21 H 1S 0.00160 -0.00198 0.01044 -0.00157 0.00438 159 2S 0.00238 -0.00252 0.02213 -0.00339 0.00789 160 22 O 1S -0.00019 -0.00114 0.00169 -0.00107 0.00057 161 2S 0.00003 0.00175 -0.00715 0.00299 -0.00535 162 2PX -0.00138 0.00857 -0.00726 0.00762 -0.00554 163 2PY -0.00004 -0.00064 0.00415 -0.00761 0.00338 164 2PZ -0.00020 0.00558 0.00811 -0.00585 0.00565 165 3S 0.00213 0.00638 -0.00239 0.00660 0.01286 166 3PX -0.00124 0.00944 -0.00690 0.00748 -0.00100 167 3PY -0.00053 -0.00104 -0.00005 -0.00706 -0.00142 168 3PZ -0.00087 0.00632 0.00492 -0.00343 0.00112 169 4XX 0.00024 -0.00066 0.00022 -0.00022 -0.00014 170 4YY -0.00017 -0.00029 -0.00086 0.00009 -0.00120 171 4ZZ -0.00040 0.00017 -0.00180 0.00054 -0.00166 172 4XY -0.00005 -0.00030 -0.00024 0.00011 -0.00040 173 4XZ 0.00005 -0.00014 0.00062 -0.00026 0.00041 174 4YZ -0.00001 -0.00008 0.00079 -0.00033 0.00059 175 23 O 1S -0.00086 0.00348 -0.00872 0.00063 -0.00199 176 2S 0.00224 -0.00650 0.01882 -0.00084 0.00621 177 2PX 0.01185 -0.02130 0.07647 -0.01694 0.03521 178 2PY -0.00216 0.00271 -0.00691 -0.00368 -0.00324 179 2PZ 0.01174 -0.01621 0.06913 -0.02001 0.04094 180 3S 0.00144 -0.01676 0.05074 -0.00541 0.00303 181 3PX 0.00828 -0.01903 0.06639 -0.01537 0.02833 182 3PY -0.00122 -0.00007 -0.00044 -0.00447 -0.00371 183 3PZ 0.00998 -0.01248 0.06016 -0.01978 0.04049 184 4XX -0.00002 0.00011 -0.00361 0.00142 -0.00196 185 4YY -0.00011 0.00102 -0.00006 -0.00088 0.00051 186 4ZZ 0.00018 0.00085 0.00105 0.00005 0.00179 187 4XY 0.00045 -0.00109 0.00311 -0.00056 0.00081 188 4XZ -0.00021 0.00075 -0.00244 0.00031 -0.00115 189 4YZ 0.00044 -0.00075 0.00161 0.00010 0.00113 36 37 38 39 40 36 3S 0.31784 37 3PX -0.03830 0.11486 38 3PY 0.01284 -0.02647 0.06069 39 3PZ -0.03445 0.05051 -0.00951 0.10190 40 4XX -0.00907 -0.00211 0.00270 -0.00364 0.00135 41 4YY 0.00397 -0.00050 -0.00646 -0.00112 -0.00047 42 4ZZ -0.00870 0.00204 0.00220 0.00397 0.00016 43 4XY 0.00149 0.00372 -0.00224 0.00024 -0.00013 44 4XZ -0.00417 0.00028 -0.00184 0.00075 -0.00008 45 4YZ 0.00281 0.00021 -0.00010 0.00411 -0.00041 46 4 C 1S 0.00715 -0.00111 -0.00262 0.00669 -0.00119 47 2S -0.00410 -0.00113 0.00630 -0.01096 0.00220 48 2PX 0.00957 -0.06685 0.02033 -0.06165 0.00280 49 2PY 0.00172 0.01521 -0.00178 0.02889 -0.00257 50 2PZ 0.05187 -0.07063 0.03138 -0.06447 0.00456 51 3S 0.02033 -0.02123 0.02147 -0.02106 0.00229 52 3PX -0.00295 -0.03640 0.01166 -0.04392 0.00299 53 3PY 0.00292 0.02225 -0.00020 0.02391 -0.00194 54 3PZ 0.03070 -0.04601 0.01935 -0.03741 0.00215 55 4XX 0.00838 -0.00322 0.00323 -0.00527 -0.00011 56 4YY -0.00304 0.00146 -0.00141 0.00199 -0.00011 57 4ZZ -0.00392 0.00023 -0.00186 0.00185 0.00018 58 4XY -0.00020 0.00169 0.00190 0.00186 0.00002 59 4XZ 0.00518 -0.00547 0.00236 -0.00373 -0.00011 60 4YZ -0.00187 0.00266 0.00051 -0.00001 -0.00004 61 5 H 1S 0.01056 -0.02227 -0.00116 -0.01499 0.00075 62 2S 0.01274 -0.03701 0.00152 -0.03039 0.00213 63 6 H 1S -0.03258 0.02261 -0.01161 0.00880 0.00021 64 2S -0.03935 0.04221 -0.01806 0.03068 -0.00136 65 7 C 1S 0.00717 -0.00302 0.00322 0.00560 0.00026 66 2S -0.01961 0.00421 -0.00943 -0.01569 -0.00046 67 2PX -0.02331 -0.02816 -0.01000 -0.03678 -0.00143 68 2PY 0.02825 -0.01663 -0.00442 0.02504 0.00176 69 2PZ 0.04659 -0.01670 0.00294 0.01450 -0.00015 70 3S -0.00584 0.01260 -0.02469 0.02133 -0.00229 71 3PX 0.00012 -0.02686 -0.00114 -0.01879 -0.00076 72 3PY 0.01313 -0.01745 0.00856 -0.00886 0.00196 73 3PZ 0.00606 -0.01420 -0.00180 -0.02253 0.00045 74 4XX 0.00077 -0.00136 0.00004 -0.00030 0.00012 75 4YY 0.00177 -0.00128 0.00120 -0.00035 -0.00011 76 4ZZ 0.00034 0.00174 0.00037 0.00244 0.00001 77 4XY -0.00040 -0.00546 0.00068 -0.00502 0.00034 78 4XZ -0.00107 0.00189 -0.00029 -0.00035 -0.00002 79 4YZ 0.00700 -0.00258 0.00330 0.00233 -0.00012 80 8 H 1S 0.03849 -0.00274 0.00553 0.02945 -0.00002 81 2S 0.04647 -0.00110 0.01421 0.04530 -0.00089 82 9 C 1S -0.01035 0.00026 -0.01004 -0.01403 0.00248 83 2S 0.03864 -0.00333 0.02693 0.03784 -0.00537 84 2PX 0.01044 0.10267 -0.01649 0.09180 -0.00891 85 2PY -0.05246 0.00918 -0.00372 -0.06927 0.00234 86 2PZ -0.16315 0.06067 -0.06377 -0.04831 0.00595 87 3S -0.02930 -0.00062 0.01341 0.00582 -0.00138 88 3PX -0.01831 0.06813 -0.01906 0.04183 -0.00479 89 3PY -0.00735 -0.00810 0.00370 -0.04056 0.00224 90 3PZ -0.02740 0.03050 -0.01547 0.00377 -0.00013 91 4XX -0.00337 0.00278 -0.00138 0.00018 0.00028 92 4YY -0.00263 0.00162 -0.00407 -0.00088 -0.00018 93 4ZZ 0.00717 -0.00464 0.00326 -0.00351 0.00016 94 4XY -0.00320 -0.00401 0.00028 -0.00418 0.00023 95 4XZ -0.00088 -0.00450 -0.00020 -0.00252 0.00015 96 4YZ 0.01072 -0.00186 -0.00055 0.00324 -0.00055 97 10 H 1S -0.05144 -0.00239 -0.00750 -0.02122 0.00322 98 2S -0.05497 -0.00049 -0.00840 -0.03910 0.00475 99 11 H 1S 0.11351 -0.00299 -0.08675 -0.01226 -0.00838 100 2S 0.03022 0.00734 -0.07560 0.00629 -0.00615 101 12 H 1S 0.00617 -0.00751 -0.00884 -0.00743 0.00003 102 2S 0.01622 -0.01715 -0.00177 -0.02124 0.00000 103 13 C 1S 0.00126 -0.00287 -0.00513 0.00424 -0.00301 104 2S 0.01334 0.01512 0.01523 -0.01546 0.00483 105 2PX -0.07875 -0.05753 -0.01090 0.05667 0.00691 106 2PY -0.02993 -0.04479 -0.00977 0.02607 -0.00490 107 2PZ 0.08440 0.04037 0.01905 -0.02851 0.00705 108 3S -0.01827 0.00013 0.02647 -0.02206 0.00735 109 3PX -0.01307 -0.03324 -0.00304 0.02352 0.00270 110 3PY 0.00185 -0.02705 -0.00012 0.00423 -0.00269 111 3PZ 0.01830 0.02578 0.00353 -0.00629 0.00351 112 4XX 0.00595 -0.00534 0.00288 -0.00520 0.00069 113 4YY -0.00174 0.00024 -0.00372 0.00149 -0.00037 114 4ZZ -0.00250 0.00431 -0.00064 0.00519 -0.00048 115 4XY 0.00432 0.00260 -0.00259 -0.00308 -0.00041 116 4XZ -0.00706 -0.00299 -0.00083 0.00034 0.00046 117 4YZ -0.00450 -0.00275 0.00152 0.00026 -0.00011 118 14 H 1S -0.00774 -0.02683 0.01401 0.00319 0.00908 119 2S 0.00113 -0.04483 0.01815 -0.00989 0.00753 120 15 H 1S -0.04269 0.00431 -0.00252 0.01824 -0.00255 121 2S -0.04927 0.02143 -0.00953 0.04037 -0.00468 122 16 C 1S 0.00068 0.00076 0.00308 -0.00549 0.00047 123 2S -0.00690 -0.00471 -0.00892 0.01077 -0.00101 124 2PX -0.01444 0.01780 -0.02387 -0.02875 0.00038 125 2PY 0.02606 0.01864 0.01200 -0.01721 0.00288 126 2PZ -0.01329 -0.00815 0.00980 0.00671 -0.00090 127 3S -0.01260 0.01994 -0.03102 0.03879 -0.00247 128 3PX -0.01098 0.01333 -0.01263 -0.01662 -0.00012 129 3PY 0.01854 0.00365 0.01607 -0.01300 0.00216 130 3PZ -0.00912 -0.00397 0.00080 0.00641 -0.00046 131 4XX -0.00104 0.00343 -0.00004 0.00098 -0.00006 132 4YY 0.00051 -0.00164 0.00048 -0.00048 0.00012 133 4ZZ 0.00065 -0.00144 -0.00039 -0.00163 0.00012 134 4XY 0.00102 0.00231 0.00007 -0.00234 -0.00016 135 4XZ 0.00037 0.00103 -0.00076 -0.00093 0.00002 136 4YZ -0.00232 -0.00202 -0.00063 0.00069 -0.00025 137 17 H 1S -0.00850 0.02234 -0.01112 -0.01169 -0.00044 138 2S -0.00446 0.02864 -0.00360 -0.01173 -0.00081 139 18 H 1S 0.01527 0.00232 -0.00397 -0.00946 0.00158 140 2S 0.01542 -0.00668 -0.00026 -0.02043 0.00254 141 19 C 1S -0.00419 0.00011 -0.00055 0.00092 0.00019 142 2S 0.00367 0.00105 -0.00170 -0.00439 -0.00027 143 2PX 0.01185 0.00102 0.00000 -0.01205 -0.00069 144 2PY -0.00686 0.00035 0.00550 0.00634 0.00041 145 2PZ 0.00596 0.00525 0.00623 0.00580 -0.00039 146 3S 0.00442 -0.00168 -0.00133 -0.00772 -0.00040 147 3PX -0.00239 0.00023 -0.00342 -0.00316 0.00035 148 3PY 0.00406 0.00577 0.00180 0.00554 -0.00022 149 3PZ -0.01247 0.01009 -0.00614 0.01233 -0.00006 150 4XX -0.00389 0.00121 -0.00207 0.00178 0.00025 151 4YY -0.00109 -0.00036 -0.00031 0.00057 -0.00005 152 4ZZ 0.00517 -0.00102 0.00271 -0.00226 -0.00018 153 4XY 0.00118 -0.00217 0.00107 -0.00121 -0.00006 154 4XZ -0.00128 -0.00026 -0.00014 0.00085 0.00007 155 4YZ 0.00447 -0.00182 0.00117 -0.00203 -0.00014 156 20 H 1S 0.01931 -0.00154 0.01078 -0.00685 -0.00064 157 2S 0.03520 -0.01105 0.02147 -0.01678 -0.00053 158 21 H 1S -0.01719 0.00331 -0.00795 0.01004 0.00089 159 2S -0.02994 0.00814 -0.01449 0.01802 0.00148 160 22 O 1S 0.00667 0.00085 0.00316 0.00069 -0.00009 161 2S -0.01636 -0.00403 -0.00709 -0.00510 0.00031 162 2PX -0.01199 -0.01228 -0.01424 -0.00721 0.00067 163 2PY 0.01207 0.00641 -0.00172 0.00690 -0.00026 164 2PZ -0.00813 -0.00380 -0.01307 0.01261 -0.00002 165 3S -0.01707 -0.00193 -0.00793 0.00880 -0.00036 166 3PX -0.00381 -0.01132 -0.00914 -0.00294 0.00025 167 3PY 0.00922 0.00303 -0.00093 0.00236 -0.00006 168 3PZ -0.00684 -0.00570 -0.01145 0.00747 0.00007 169 4XX -0.00102 0.00048 -0.00015 -0.00004 0.00006 170 4YY -0.00025 -0.00062 0.00008 -0.00132 0.00002 171 4ZZ 0.00127 -0.00159 0.00068 -0.00120 0.00004 172 4XY 0.00057 -0.00002 0.00044 -0.00031 0.00001 173 4XZ 0.00010 0.00076 0.00008 0.00043 0.00000 174 4YZ 0.00013 0.00066 0.00020 0.00039 -0.00005 175 23 O 1S -0.00107 -0.00057 -0.00513 -0.00590 -0.00014 176 2S 0.00914 0.00306 0.01309 0.01140 0.00041 177 2PX -0.07253 0.05135 -0.03423 0.04478 0.00488 178 2PY 0.03664 0.01293 -0.00788 -0.02236 -0.00060 179 2PZ -0.12228 0.04069 -0.05978 0.05632 0.00346 180 3S -0.01440 0.01290 0.01028 0.02354 0.00009 181 3PX -0.06251 0.04293 -0.02955 0.03648 0.00299 182 3PY 0.02157 0.01030 -0.00633 -0.01456 -0.00033 183 3PZ -0.08921 0.03629 -0.04462 0.04903 0.00236 184 4XX -0.00039 -0.00204 0.00030 -0.00149 0.00029 185 4YY 0.00297 0.00123 -0.00072 -0.00117 -0.00013 186 4ZZ 0.00103 0.00104 0.00026 0.00072 -0.00015 187 4XY -0.00252 0.00224 -0.00113 0.00149 0.00021 188 4XZ -0.00002 -0.00175 -0.00020 -0.00079 0.00005 189 4YZ -0.00449 0.00101 -0.00181 0.00153 0.00018 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 0.00003 -0.00023 0.00006 0.00070 46 4 C 1S 0.00031 -0.00079 0.00025 -0.00155 0.00052 47 2S -0.00170 0.00088 -0.00108 0.00395 -0.00126 48 2PX -0.00228 0.00195 -0.00260 0.00701 -0.00284 49 2PY 0.00277 -0.00189 -0.00084 -0.00397 -0.00032 50 2PZ -0.00087 -0.00148 -0.00274 0.00336 -0.00283 51 3S -0.00371 0.00149 -0.00193 0.00521 -0.00088 52 3PX -0.00215 0.00159 -0.00122 0.00476 -0.00262 53 3PY -0.00008 0.00042 -0.00011 -0.00252 0.00075 54 3PZ -0.00093 -0.00009 -0.00190 0.00338 -0.00109 55 4XX -0.00002 -0.00015 0.00005 -0.00026 -0.00014 56 4YY 0.00018 0.00004 0.00003 0.00012 0.00001 57 4ZZ -0.00005 0.00002 0.00000 -0.00011 0.00014 58 4XY -0.00010 0.00014 -0.00002 0.00016 -0.00001 59 4XZ 0.00004 -0.00022 -0.00016 -0.00023 -0.00006 60 4YZ -0.00019 0.00036 -0.00002 0.00047 -0.00006 61 5 H 1S -0.00032 -0.00040 0.00020 -0.00072 0.00014 62 2S -0.00059 -0.00141 -0.00002 -0.00160 -0.00009 63 6 H 1S -0.00172 0.00265 0.00062 0.00335 0.00055 64 2S -0.00082 0.00290 0.00087 0.00165 0.00154 65 7 C 1S -0.00184 0.00090 0.00023 -0.00041 -0.00132 66 2S 0.00422 -0.00201 -0.00060 0.00073 0.00238 67 2PX 0.00004 0.00383 0.00218 0.00834 0.00040 68 2PY -0.00965 0.00314 0.00171 -0.00070 -0.00741 69 2PZ -0.00141 0.00244 0.00157 0.00444 -0.00053 70 3S 0.00631 -0.00209 -0.00061 0.00269 0.00461 71 3PX -0.00053 0.00302 0.00109 0.00654 0.00034 72 3PY -0.00491 0.00128 0.00023 -0.00044 -0.00279 73 3PZ 0.00001 0.00089 0.00110 0.00323 -0.00180 74 4XX -0.00018 0.00000 0.00007 -0.00005 -0.00020 75 4YY -0.00005 0.00017 -0.00010 -0.00011 0.00035 76 4ZZ -0.00023 0.00009 0.00001 0.00004 -0.00029 77 4XY 0.00002 -0.00028 -0.00017 -0.00040 -0.00014 78 4XZ 0.00011 0.00002 -0.00005 0.00006 0.00005 79 4YZ -0.00015 -0.00014 -0.00021 -0.00012 0.00026 80 8 H 1S -0.00252 0.00058 0.00017 0.00004 -0.00108 81 2S -0.00366 0.00156 -0.00008 -0.00012 -0.00044 82 9 C 1S 0.00156 -0.00421 0.00156 0.00213 -0.00420 83 2S -0.00327 0.00722 -0.00308 -0.00393 0.00840 84 2PX -0.00030 0.00640 0.00406 0.01035 0.00519 85 2PY 0.01206 -0.00850 -0.00040 0.00294 0.00339 86 2PZ 0.00178 0.00442 0.00527 0.00377 -0.00905 87 3S -0.00533 0.00809 -0.00240 -0.00251 0.00506 88 3PX -0.00010 0.00510 0.00298 0.00777 0.00133 89 3PY 0.00298 -0.00382 0.00025 0.00015 -0.00006 90 3PZ 0.00080 0.00264 0.00203 0.00296 -0.00155 91 4XX -0.00007 -0.00011 0.00022 0.00008 -0.00039 92 4YY 0.00092 -0.00041 0.00008 0.00025 0.00013 93 4ZZ -0.00064 0.00009 -0.00007 -0.00026 -0.00036 94 4XY -0.00014 0.00024 0.00000 0.00021 -0.00020 95 4XZ 0.00047 -0.00039 -0.00021 0.00031 0.00003 96 4YZ 0.00035 -0.00029 0.00001 0.00030 0.00041 97 10 H 1S -0.00541 0.00599 0.00052 -0.00385 -0.00431 98 2S -0.00514 0.00362 0.00147 -0.00294 -0.00652 99 11 H 1S 0.01634 -0.00970 0.00294 0.00195 0.00195 100 2S 0.01547 -0.00749 0.00221 0.00327 0.00201 101 12 H 1S 0.00078 -0.00025 0.00060 0.00018 0.00046 102 2S 0.00151 -0.00121 0.00074 0.00013 0.00050 103 13 C 1S 0.00152 -0.00045 -0.00269 0.00424 0.00255 104 2S -0.00335 -0.00022 0.00520 -0.00789 -0.00490 105 2PX 0.00294 -0.00145 -0.00478 0.00513 0.00639 106 2PY 0.00943 -0.00199 0.00387 0.00539 -0.00198 107 2PZ -0.00236 -0.01052 0.00545 -0.00062 -0.00306 108 3S -0.00710 0.00066 0.00479 -0.01017 -0.00602 109 3PX 0.00232 -0.00185 -0.00237 0.00208 0.00363 110 3PY 0.00355 -0.00038 0.00165 0.00317 -0.00064 111 3PZ -0.00166 -0.00397 0.00263 0.00003 -0.00136 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 -0.00247 -0.00320 -0.00111 -0.00095 0.00127 119 2S -0.00184 -0.00276 -0.00254 0.00190 0.00142 120 15 H 1S -0.00269 0.00791 -0.00211 -0.00375 0.00097 121 2S -0.00208 0.00850 -0.00253 -0.00082 0.00282 122 16 C 1S -0.00143 0.00053 -0.00093 0.00006 0.00064 123 2S 0.00324 -0.00125 0.00173 -0.00013 -0.00122 124 2PX -0.00080 0.00175 -0.00065 0.00150 0.00066 125 2PY -0.00806 0.00211 -0.00626 -0.00190 0.00405 126 2PZ 0.00076 -0.00044 0.00061 -0.00117 -0.00038 127 3S 0.00585 -0.00262 0.00246 -0.00094 -0.00080 128 3PX 0.00013 0.00058 -0.00023 0.00058 0.00034 129 3PY -0.00551 0.00111 -0.00285 -0.00258 0.00138 130 3PZ 0.00038 0.00007 0.00043 -0.00070 0.00007 131 4XX -0.00011 0.00016 -0.00021 0.00011 0.00009 132 4YY 0.00008 -0.00010 0.00029 -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 -0.00103 0.00158 -0.00091 0.00023 0.00039 138 2S -0.00204 0.00284 -0.00120 0.00120 0.00008 139 18 H 1S -0.00149 -0.00042 -0.00087 0.00004 0.00047 140 2S -0.00246 -0.00047 -0.00078 0.00028 0.00048 141 19 C 1S 0.00011 -0.00013 0.00001 -0.00031 -0.00002 142 2S -0.00014 0.00063 0.00016 0.00102 0.00002 143 2PX 0.00013 0.00055 0.00015 0.00053 -0.00008 144 2PY -0.00016 -0.00011 0.00030 -0.00031 0.00010 145 2PZ 0.00021 0.00008 0.00034 0.00018 0.00021 146 3S 0.00008 0.00088 0.00014 0.00215 0.00004 147 3PX 0.00019 -0.00033 0.00001 -0.00071 -0.00001 148 3PY 0.00015 -0.00015 0.00014 -0.00032 0.00012 149 3PZ 0.00018 0.00031 0.00058 0.00027 0.00048 150 4XX -0.00003 -0.00006 0.00003 -0.00014 0.00005 151 4YY 0.00003 0.00001 -0.00004 -0.00002 0.00000 152 4ZZ -0.00001 0.00000 -0.00003 0.00007 -0.00003 153 4XY 0.00002 -0.00004 0.00001 -0.00008 0.00002 154 4XZ -0.00001 -0.00002 -0.00003 -0.00004 0.00001 155 4YZ 0.00005 -0.00007 -0.00003 -0.00014 0.00000 156 20 H 1S -0.00001 0.00019 0.00000 0.00050 -0.00011 157 2S -0.00024 -0.00052 -0.00061 -0.00063 -0.00069 158 21 H 1S -0.00014 -0.00027 0.00012 -0.00054 0.00019 159 2S 0.00005 -0.00087 0.00028 -0.00200 0.00042 160 22 O 1S -0.00007 -0.00017 -0.00011 -0.00009 -0.00002 161 2S 0.00009 0.00039 0.00025 0.00036 -0.00004 162 2PX 0.00003 -0.00016 0.00121 -0.00187 0.00076 163 2PY 0.00071 -0.00071 -0.00066 -0.00078 -0.00013 164 2PZ 0.00107 -0.00087 0.00055 -0.00320 0.00079 165 3S -0.00018 0.00073 0.00031 0.00038 0.00033 166 3PX 0.00004 -0.00040 0.00090 -0.00188 0.00074 167 3PY 0.00073 -0.00084 -0.00058 -0.00088 -0.00014 168 3PZ 0.00081 -0.00100 0.00051 -0.00313 0.00068 169 4XX 0.00000 0.00007 -0.00002 0.00015 -0.00002 170 4YY -0.00001 0.00004 0.00003 0.00009 -0.00002 171 4ZZ 0.00001 -0.00011 -0.00003 -0.00015 0.00001 172 4XY -0.00003 0.00002 -0.00002 0.00009 -0.00003 173 4XZ 0.00001 -0.00001 -0.00003 -0.00002 0.00000 174 4YZ 0.00000 -0.00002 -0.00001 0.00000 -0.00001 175 23 O 1S 0.00030 0.00013 -0.00009 0.00014 -0.00009 176 2S -0.00063 -0.00025 0.00031 -0.00020 0.00021 177 2PX -0.00105 0.00019 0.00141 0.00081 0.00045 178 2PY 0.00025 0.00007 -0.00008 0.00002 -0.00036 179 2PZ 0.00006 0.00117 0.00059 0.00138 0.00047 180 3S -0.00065 0.00050 0.00094 -0.00106 -0.00041 181 3PX -0.00056 0.00051 0.00124 0.00014 0.00028 182 3PY 0.00010 0.00027 0.00015 0.00035 -0.00038 183 3PZ 0.00022 0.00048 0.00066 0.00036 0.00077 184 4XX -0.00011 -0.00001 -0.00009 0.00026 -0.00004 185 4YY 0.00008 -0.00001 0.00002 0.00006 0.00002 186 4ZZ 0.00000 -0.00001 0.00003 -0.00009 0.00010 187 4XY -0.00003 -0.00002 0.00002 -0.00002 -0.00003 188 4XZ 0.00005 -0.00008 -0.00007 -0.00009 -0.00001 189 4YZ -0.00005 0.00011 0.00001 0.00018 0.00001 46 47 48 49 50 46 4 C 1S 2.05292 47 2S -0.06290 0.33278 48 2PX -0.01238 0.01753 0.34117 49 2PY -0.00425 0.01234 -0.03572 0.42499 50 2PZ 0.01363 -0.02548 0.01986 0.02822 0.38257 51 3S -0.17950 0.27783 0.09324 -0.01087 -0.01281 52 3PX -0.02124 0.04158 0.15701 -0.03007 0.07679 53 3PY -0.00798 0.00543 -0.04404 0.11392 -0.02350 54 3PZ -0.00009 -0.01564 0.07158 -0.01131 0.17698 55 4XX -0.01258 -0.01104 -0.01124 -0.00836 0.01264 56 4YY -0.01770 0.00064 0.00661 0.01082 -0.00662 57 4ZZ -0.01407 -0.00733 0.00190 -0.01043 -0.00398 58 4XY 0.00104 -0.00202 -0.00503 -0.00152 0.01123 59 4XZ 0.00351 -0.00833 0.01124 0.00895 -0.00314 60 4YZ -0.00393 0.00805 0.01151 -0.00856 -0.00858 61 5 H 1S 0.01629 -0.03525 -0.00841 -0.04327 0.00093 62 2S 0.01924 -0.03697 -0.01889 -0.06451 0.01494 63 6 H 1S -0.06745 0.13367 0.07815 -0.17626 -0.18059 64 2S -0.01790 0.04137 0.03830 -0.14025 -0.16178 65 7 C 1S -0.00108 0.00161 0.00376 0.00055 0.00435 66 2S 0.00300 -0.00286 -0.00775 -0.00089 -0.00757 67 2PX -0.01070 0.02643 0.07712 -0.00727 0.08494 68 2PY -0.00246 0.00473 0.01634 -0.00549 0.01604 69 2PZ -0.00776 0.01444 0.04686 0.00141 0.04886 70 3S -0.00066 -0.00075 -0.02262 -0.01525 -0.02336 71 3PX -0.00772 0.01821 0.06762 -0.01247 0.07822 72 3PY 0.00063 0.00175 0.02089 -0.00247 0.02597 73 3PZ -0.00504 0.00987 0.04934 -0.00027 0.04854 74 4XX -0.00007 0.00021 -0.00010 0.00040 0.00031 75 4YY -0.00009 0.00011 -0.00019 0.00065 -0.00022 76 4ZZ 0.00010 -0.00029 0.00115 -0.00164 0.00113 77 4XY 0.00001 -0.00018 -0.00039 0.00093 0.00042 78 4XZ -0.00010 0.00010 0.00098 -0.00008 0.00096 79 4YZ -0.00009 -0.00039 0.00013 0.00005 0.00010 80 8 H 1S -0.00010 -0.00094 0.00314 -0.00186 0.00130 81 2S -0.00075 -0.00068 -0.00174 -0.00233 -0.00221 82 9 C 1S -0.00166 0.00180 0.00483 -0.00045 0.00666 83 2S 0.00115 -0.00601 -0.01380 0.00089 -0.02032 84 2PX -0.00416 0.01242 0.01313 -0.00841 -0.00037 85 2PY 0.00083 0.00013 -0.00387 0.00409 0.00082 86 2PZ -0.00392 0.01720 0.02140 -0.00209 0.02028 87 3S 0.00368 -0.00313 0.01195 -0.00993 -0.00182 88 3PX -0.00602 0.01416 0.02799 -0.01608 0.01596 89 3PY 0.00447 -0.00324 0.00275 0.00837 0.01339 90 3PZ -0.00516 0.01224 0.01199 -0.00318 0.01784 91 4XX -0.00066 0.00061 -0.00165 -0.00002 -0.00129 92 4YY -0.00014 -0.00023 -0.00236 0.00062 -0.00245 93 4ZZ -0.00095 0.00085 0.00518 -0.00172 0.00541 94 4XY -0.00079 0.00130 0.00519 -0.00095 0.00557 95 4XZ -0.00040 0.00101 0.00317 -0.00036 0.00468 96 4YZ -0.00017 0.00015 0.00097 0.00002 0.00106 97 10 H 1S -0.00038 0.00272 0.00741 -0.00176 0.00679 98 2S -0.00041 0.00290 0.01788 -0.00235 0.01627 99 11 H 1S 0.00460 -0.00899 -0.01795 0.01645 -0.00627 100 2S 0.00459 -0.00761 -0.02734 0.02409 -0.01808 101 12 H 1S -0.00219 0.00385 -0.00337 0.01103 -0.00449 102 2S -0.00387 0.00690 0.00210 0.02259 0.00461 103 13 C 1S -0.00282 0.00530 0.00766 -0.00347 0.00188 104 2S 0.00429 -0.00871 -0.02176 0.00703 -0.00371 105 2PX -0.00906 0.01961 0.02852 -0.01209 0.01222 106 2PY -0.00138 0.00339 0.00154 -0.00466 -0.00528 107 2PZ -0.00461 0.00880 0.00617 -0.00909 -0.00879 108 3S 0.01478 -0.02922 -0.02920 0.02637 -0.02015 109 3PX -0.00890 0.01554 0.00534 -0.00806 0.01454 110 3PY -0.00357 0.00583 0.02112 -0.00948 0.00535 111 3PZ -0.00379 0.00554 0.00133 -0.01044 -0.01493 112 4XX -0.00133 0.00210 0.00798 -0.00209 0.00620 113 4YY 0.00011 -0.00032 -0.00331 0.00077 -0.00229 114 4ZZ 0.00044 -0.00091 -0.00472 0.00113 -0.00328 115 4XY 0.00041 -0.00076 -0.00078 0.00055 -0.00024 116 4XZ -0.00073 0.00166 0.00243 -0.00078 0.00104 117 4YZ 0.00007 -0.00038 0.00058 -0.00038 0.00108 118 14 H 1S -0.00662 0.01281 0.02882 -0.01030 0.01918 119 2S -0.00855 0.01770 0.06543 -0.01899 0.04302 120 15 H 1S 0.00560 -0.01072 -0.02107 0.00838 -0.00766 121 2S 0.00225 -0.00494 -0.01983 -0.00003 -0.02340 122 16 C 1S -0.00147 0.00216 0.00952 -0.00004 0.00802 123 2S 0.00287 -0.00502 -0.01925 0.00010 -0.01750 124 2PX -0.00344 0.00572 0.02349 0.00268 0.01992 125 2PY -0.00187 0.00242 0.00795 0.00005 0.00648 126 2PZ 0.00258 -0.00295 -0.01053 0.00059 -0.01229 127 3S 0.00537 -0.00578 -0.07129 0.00956 -0.05806 128 3PX -0.00029 -0.00007 0.00995 0.00051 0.00393 129 3PY -0.00112 0.00047 0.00243 0.00514 -0.00426 130 3PZ 0.00191 -0.00200 -0.01339 -0.00238 -0.01366 131 4XX -0.00015 0.00014 0.00215 -0.00130 0.00081 132 4YY -0.00001 -0.00002 -0.00135 0.00090 -0.00064 133 4ZZ -0.00027 0.00057 -0.00003 0.00030 0.00026 134 4XY -0.00001 -0.00018 0.00015 0.00033 0.00055 135 4XZ -0.00024 0.00035 0.00177 0.00015 0.00112 136 4YZ 0.00004 -0.00007 -0.00057 0.00098 -0.00037 137 17 H 1S -0.00012 -0.00034 0.00832 -0.00071 0.00548 138 2S -0.00080 0.00036 0.02881 -0.00600 0.02659 139 18 H 1S -0.00115 0.00136 0.00122 -0.00116 0.00333 140 2S -0.00294 0.00495 0.01096 -0.00426 0.01181 141 19 C 1S -0.00280 0.00522 -0.00903 0.00940 0.00238 142 2S 0.00541 -0.01468 0.02254 -0.02967 -0.00501 143 2PX 0.01126 -0.02882 0.02614 -0.01725 -0.02085 144 2PY -0.00124 0.00306 -0.04066 -0.01891 0.03270 145 2PZ -0.00851 0.02033 -0.02481 0.01722 0.00551 146 3S 0.00876 -0.00962 0.04211 -0.04817 -0.00159 147 3PX 0.00884 -0.01564 0.00582 -0.01454 -0.02158 148 3PY -0.00102 0.00328 -0.03890 -0.00027 0.02526 149 3PZ -0.00683 0.01412 -0.01845 0.01564 0.00150 150 4XX -0.00146 0.00360 -0.00787 -0.00167 0.00539 151 4YY 0.00204 -0.00454 0.00922 0.00476 -0.00653 152 4ZZ -0.00085 0.00142 -0.00421 -0.00198 0.00278 153 4XY 0.00085 -0.00200 0.00094 -0.00090 -0.00317 154 4XZ -0.00004 -0.00017 0.00308 -0.00001 -0.00223 155 4YZ -0.00005 -0.00003 -0.00284 0.00220 -0.00166 156 20 H 1S -0.00289 0.00535 -0.00925 -0.00499 0.00846 157 2S -0.00162 0.00091 -0.01380 0.00197 0.00894 158 21 H 1S -0.00470 0.01249 -0.02112 -0.00567 0.01095 159 2S -0.00408 0.01246 -0.04375 0.00609 -0.00414 160 22 O 1S -0.00129 0.00454 -0.00808 0.00180 0.00528 161 2S 0.00616 -0.01450 0.02110 -0.01648 -0.00810 162 2PX 0.00824 -0.01877 -0.04388 -0.03804 -0.02781 163 2PY -0.02280 0.05430 -0.02893 0.05629 0.00896 164 2PZ -0.00062 0.00314 -0.03380 0.04379 -0.05352 165 3S -0.00637 -0.00023 0.04439 0.02535 -0.04283 166 3PX 0.00565 -0.01351 -0.03737 -0.02237 -0.03336 167 3PY -0.01371 0.03636 -0.02567 0.04024 0.00698 168 3PZ 0.00022 0.00019 -0.03647 0.03513 -0.05137 169 4XX 0.00048 -0.00032 0.00183 -0.00342 0.00421 170 4YY 0.00140 -0.00221 0.00111 -0.00261 0.00179 171 4ZZ 0.00108 -0.00131 -0.00247 -0.00260 -0.00101 172 4XY 0.00089 -0.00186 0.00228 -0.00561 0.00040 173 4XZ 0.00005 -0.00018 0.00060 -0.00110 -0.00045 174 4YZ -0.00074 0.00175 -0.00163 0.00373 0.00010 175 23 O 1S 0.00457 -0.00657 0.02957 0.00748 -0.01988 176 2S -0.00849 0.00977 -0.06723 -0.02764 0.04698 177 2PX -0.05723 0.12526 -0.19754 -0.10881 0.17304 178 2PY -0.02712 0.05494 -0.10402 -0.03241 0.06322 179 2PZ 0.03017 -0.05561 0.16619 0.05821 -0.05810 180 3S 0.01612 -0.02380 -0.05826 0.03693 0.03634 181 3PX -0.02631 0.06396 -0.11806 -0.05904 0.08388 182 3PY -0.02050 0.04189 -0.07245 -0.02652 0.04922 183 3PZ 0.01369 -0.02387 0.07680 0.03421 -0.04756 184 4XX -0.00410 0.00657 0.00402 -0.00789 0.00715 185 4YY -0.00145 0.00144 -0.00471 -0.00068 0.00339 186 4ZZ -0.00049 -0.00032 -0.00068 -0.00442 -0.00856 187 4XY -0.00464 0.00919 -0.01025 0.00303 0.00955 188 4XZ 0.00463 -0.00754 0.00454 0.00332 0.00248 189 4YZ 0.00250 -0.00452 0.00984 -0.00318 -0.00084 51 52 53 54 55 51 3S 0.31727 52 3PX 0.06759 0.09925 53 3PY 0.01010 -0.02678 0.05249 54 3PZ 0.01524 0.05852 -0.02396 0.10081 55 4XX -0.00920 -0.00275 -0.00199 0.00430 0.00279 56 4YY 0.00103 0.00036 0.00113 -0.00160 -0.00096 57 4ZZ -0.00575 0.00050 -0.00154 -0.00197 -0.00042 58 4XY -0.00382 -0.00055 -0.00185 0.00405 0.00081 59 4XZ -0.00261 0.00146 0.00078 0.00123 -0.00014 60 4YZ 0.01208 0.00454 -0.00124 -0.00071 -0.00048 61 5 H 1S -0.06631 -0.00323 -0.02772 -0.00001 0.00324 62 2S -0.05821 -0.00221 -0.02804 0.00224 0.00471 63 6 H 1S 0.13352 0.02568 -0.03563 -0.06277 -0.00942 64 2S 0.04163 -0.00207 -0.02040 -0.06027 -0.00735 65 7 C 1S 0.00590 0.00210 0.00130 0.00272 0.00004 66 2S -0.02381 -0.00064 -0.00889 -0.00977 0.00004 67 2PX 0.03578 0.07325 -0.03412 0.05450 0.00225 68 2PY 0.00765 0.02082 -0.00985 0.00600 0.00073 69 2PZ 0.05506 0.03160 0.00179 0.04595 0.00086 70 3S -0.02232 -0.01468 -0.00900 -0.01219 -0.00077 71 3PX 0.03453 0.05822 -0.02676 0.05315 0.00221 72 3PY 0.00908 0.02001 -0.00701 0.01337 0.00093 73 3PZ 0.02589 0.03719 -0.01055 0.03477 0.00121 74 4XX 0.00075 -0.00007 0.00014 0.00036 0.00002 75 4YY 0.00167 -0.00038 0.00091 0.00019 0.00001 76 4ZZ -0.00073 0.00053 -0.00069 0.00076 0.00007 77 4XY -0.00095 -0.00035 -0.00046 -0.00052 0.00013 78 4XZ 0.00082 0.00030 0.00034 0.00073 -0.00005 79 4YZ 0.00124 -0.00114 0.00103 0.00091 0.00002 80 8 H 1S 0.00960 -0.00077 0.00453 0.00621 0.00000 81 2S 0.01497 -0.00663 0.00921 0.00597 0.00009 82 9 C 1S 0.00493 0.00486 -0.00262 0.00710 0.00003 83 2S 0.00655 -0.01779 0.01393 -0.00705 -0.00026 84 2PX 0.02661 0.01825 0.00437 0.01502 -0.00261 85 2PY -0.01257 -0.00413 -0.00268 -0.00148 0.00023 86 2PZ -0.00777 0.04000 -0.02381 0.00364 0.00025 87 3S 0.00825 0.00967 0.00631 0.00081 -0.00236 88 3PX 0.02421 0.02834 -0.00537 0.01966 -0.00087 89 3PY -0.00301 0.00392 -0.00100 0.00405 0.00058 90 3PZ 0.01341 0.01600 -0.00733 0.01211 0.00140 91 4XX -0.00039 -0.00034 -0.00002 -0.00117 -0.00008 92 4YY -0.00240 -0.00145 -0.00041 -0.00168 -0.00002 93 4ZZ 0.00309 0.00328 -0.00110 0.00336 0.00039 94 4XY 0.00197 0.00443 -0.00221 0.00331 0.00020 95 4XZ 0.00130 0.00201 -0.00109 0.00287 0.00002 96 4YZ 0.00222 -0.00020 0.00055 0.00174 -0.00005 97 10 H 1S -0.00434 0.01344 -0.00854 -0.00301 0.00119 98 2S -0.00757 0.02287 -0.01388 0.00059 0.00110 99 11 H 1S -0.02901 -0.01764 -0.00557 -0.00599 -0.00001 100 2S -0.03497 -0.02259 -0.00384 -0.01397 -0.00158 101 12 H 1S 0.02334 -0.00206 0.01141 -0.00384 -0.00033 102 2S 0.03278 0.00231 0.01532 0.00131 0.00011 103 13 C 1S 0.00794 0.00606 -0.00510 0.00170 -0.00112 104 2S -0.01996 -0.00664 0.00814 -0.01191 0.00192 105 2PX 0.04010 0.00955 -0.02405 0.02446 -0.00476 106 2PY 0.00869 -0.00322 -0.00414 -0.00398 -0.00028 107 2PZ 0.02998 0.00133 -0.01474 -0.00553 -0.00072 108 3S -0.03584 -0.01614 0.01481 -0.02296 0.00006 109 3PX 0.02391 0.00210 -0.01034 0.01398 -0.00132 110 3PY 0.01972 0.01009 -0.00401 0.00760 0.00019 111 3PZ 0.01137 0.00056 -0.00729 -0.00851 -0.00203 112 4XX 0.00526 0.00450 -0.00260 0.00461 0.00011 113 4YY -0.00183 -0.00226 0.00016 -0.00180 -0.00009 114 4ZZ -0.00262 -0.00249 0.00242 -0.00212 -0.00014 115 4XY -0.00147 -0.00010 0.00074 -0.00069 0.00014 116 4XZ 0.00187 0.00151 -0.00139 0.00121 -0.00015 117 4YZ -0.00097 0.00039 0.00053 0.00069 0.00011 118 14 H 1S 0.03013 0.01475 -0.01890 0.01982 -0.00147 119 2S 0.04593 0.03532 -0.02791 0.03931 -0.00035 120 15 H 1S -0.03137 -0.00871 0.01769 -0.00736 0.00062 121 2S -0.02351 -0.01019 0.01766 -0.01195 -0.00146 122 16 C 1S 0.00835 0.00685 -0.00004 0.00724 -0.00010 123 2S -0.01223 -0.01837 0.00215 -0.01046 0.00008 124 2PX 0.02106 0.02170 0.00436 0.01416 -0.00053 125 2PY 0.00866 0.00267 0.00227 0.01072 -0.00022 126 2PZ -0.01814 -0.01077 0.00640 -0.00845 -0.00045 127 3S -0.02965 -0.04835 0.01518 -0.04250 -0.00160 128 3PX 0.00380 0.00684 0.00111 0.00413 -0.00057 129 3PY 0.00864 -0.00201 0.00688 0.00098 -0.00036 130 3PZ -0.01112 -0.00969 0.00377 -0.00877 -0.00028 131 4XX 0.00005 0.00079 0.00005 0.00097 -0.00007 132 4YY 0.00022 -0.00064 0.00069 -0.00082 0.00003 133 4ZZ 0.00039 0.00054 -0.00089 0.00009 -0.00001 134 4XY -0.00078 0.00059 0.00063 -0.00012 0.00012 135 4XZ 0.00156 0.00110 0.00030 0.00111 -0.00002 136 4YZ -0.00091 -0.00035 0.00092 -0.00029 -0.00003 137 17 H 1S 0.00218 0.00534 0.00645 0.00554 -0.00016 138 2S 0.00805 0.02055 0.00279 0.01914 0.00090 139 18 H 1S 0.00825 0.00184 -0.00614 0.00325 0.00039 140 2S 0.01208 0.01155 -0.01208 0.00810 0.00064 141 19 C 1S 0.00618 -0.00602 0.00629 0.00013 -0.00032 142 2S -0.00903 0.01121 -0.01390 0.00468 0.00102 143 2PX -0.04398 0.01723 0.00111 -0.00867 0.00420 144 2PY -0.02064 -0.03477 -0.03132 0.02146 0.00029 145 2PZ 0.03753 -0.01853 -0.00240 -0.00071 -0.00233 146 3S 0.00755 0.01702 -0.02187 0.01468 -0.00033 147 3PX -0.02343 -0.00031 0.00128 -0.01088 -0.00021 148 3PY -0.00819 -0.01616 -0.00246 0.00596 0.00234 149 3PZ 0.01145 -0.00867 0.00383 -0.00495 -0.00322 150 4XX 0.00041 -0.00288 0.00021 0.00131 -0.00059 151 4YY -0.00439 0.00399 0.00207 -0.00334 -0.00021 152 4ZZ 0.00314 -0.00186 -0.00166 0.00197 0.00099 153 4XY -0.00073 -0.00349 -0.00248 0.00092 0.00005 154 4XZ 0.00205 0.00017 -0.00032 -0.00070 -0.00062 155 4YZ 0.00096 -0.00043 0.00270 -0.00220 0.00094 156 20 H 1S 0.01995 -0.00694 -0.00933 0.00675 0.00218 157 2S 0.01803 -0.01035 -0.00664 0.00671 0.00550 158 21 H 1S 0.01148 -0.01119 -0.00270 0.00343 -0.00350 159 2S -0.00136 -0.02449 0.00760 -0.01215 -0.00589 160 22 O 1S -0.02384 -0.00216 -0.00897 -0.00233 0.00007 161 2S 0.04847 0.00466 0.01490 0.00974 0.00015 162 2PX -0.02673 -0.04457 -0.00748 -0.00525 -0.00250 163 2PY 0.13061 0.01571 0.07113 -0.02541 0.00132 164 2PZ -0.00364 -0.03680 0.03163 -0.04263 -0.00205 165 3S 0.09186 0.01381 0.04134 -0.00878 -0.00294 166 3PX -0.01923 -0.03750 -0.00247 -0.01196 -0.00159 167 3PY 0.08466 0.00731 0.04876 -0.01783 0.00135 168 3PZ -0.00856 -0.03390 0.02526 -0.03893 -0.00189 169 4XX 0.00007 0.00093 -0.00159 0.00276 -0.00004 170 4YY -0.00720 0.00001 -0.00370 0.00215 0.00015 171 4ZZ -0.00216 -0.00108 -0.00114 -0.00116 0.00026 172 4XY 0.00026 0.00241 -0.00102 -0.00007 0.00037 173 4XZ 0.00010 0.00045 0.00055 -0.00065 0.00004 174 4YZ 0.00036 -0.00043 0.00044 0.00009 -0.00011 175 23 O 1S 0.03773 -0.00344 0.01121 0.01011 -0.00436 176 2S -0.09440 0.01231 -0.02297 -0.02345 0.01092 177 2PX 0.04534 -0.03575 -0.01930 0.03984 -0.00562 178 2PY 0.07618 0.00337 0.05266 0.00723 0.01356 179 2PZ -0.06981 0.07743 0.02171 -0.02661 -0.03014 180 3S -0.14982 0.01354 -0.01536 -0.03903 0.00896 181 3PX 0.00996 -0.02203 -0.00573 0.01121 -0.00601 182 3PY 0.05568 0.00327 0.03276 0.00741 0.00914 183 3PZ -0.04447 0.03509 0.01628 -0.02795 -0.02099 184 4XX 0.00724 0.00373 -0.00308 0.00427 -0.00034 185 4YY 0.00313 0.00003 0.00292 0.00117 0.00077 186 4ZZ 0.00193 -0.00278 -0.00059 -0.00304 -0.00006 187 4XY 0.00533 -0.00164 0.00190 0.00202 -0.00025 188 4XZ -0.00496 0.00095 0.00050 0.00222 -0.00021 189 4YZ -0.00404 0.00480 -0.00125 0.00037 -0.00101 56 57 58 59 60 56 4YY 0.00119 57 4ZZ -0.00014 0.00147 58 4XY -0.00014 -0.00047 0.00154 59 4XZ 0.00062 -0.00039 -0.00033 0.00159 60 4YZ 0.00009 -0.00011 -0.00059 0.00003 0.00176 61 5 H 1S 0.00006 0.00232 0.00237 -0.00088 -0.00685 62 2S -0.00316 0.00400 0.00047 -0.00150 -0.00679 63 6 H 1S 0.00044 0.00454 -0.00713 -0.00423 0.01373 64 2S 0.00035 0.00606 -0.00610 -0.00365 0.01066 65 7 C 1S -0.00011 -0.00034 0.00023 0.00011 0.00014 66 2S 0.00013 0.00064 -0.00065 0.00006 -0.00084 67 2PX 0.00039 -0.00370 0.00021 -0.00009 -0.00035 68 2PY -0.00063 -0.00033 0.00009 0.00044 -0.00013 69 2PZ 0.00070 -0.00267 0.00080 -0.00056 0.00088 70 3S 0.00032 0.00091 0.00060 -0.00226 0.00037 71 3PX 0.00014 -0.00317 0.00114 0.00002 0.00042 72 3PY -0.00067 -0.00010 -0.00032 0.00093 -0.00087 73 3PZ 0.00057 -0.00226 0.00015 0.00080 0.00063 74 4XX 0.00000 -0.00002 -0.00008 0.00003 -0.00009 75 4YY -0.00002 0.00001 -0.00010 0.00008 -0.00011 76 4ZZ 0.00000 -0.00008 0.00027 -0.00007 0.00029 77 4XY -0.00010 0.00011 -0.00032 0.00032 -0.00035 78 4XZ 0.00004 -0.00006 0.00015 -0.00004 0.00021 79 4YZ -0.00007 0.00007 -0.00003 0.00014 -0.00004 80 8 H 1S 0.00002 -0.00006 0.00050 -0.00020 0.00051 81 2S -0.00015 -0.00026 0.00126 -0.00045 0.00108 82 9 C 1S -0.00020 -0.00108 0.00006 -0.00025 -0.00004 83 2S -0.00036 0.00087 0.00017 0.00052 0.00038 84 2PX 0.00225 -0.00293 0.00513 -0.00626 0.00560 85 2PY 0.00039 -0.00001 -0.00104 0.00017 -0.00101 86 2PZ 0.00211 -0.00329 0.00184 -0.00395 0.00269 87 3S -0.00038 0.00304 -0.00173 -0.00070 -0.00045 88 3PX 0.00145 -0.00288 0.00372 -0.00417 0.00507 89 3PY -0.00027 0.00024 -0.00115 0.00096 -0.00192 90 3PZ 0.00070 -0.00318 0.00274 -0.00185 0.00278 91 4XX 0.00003 0.00001 0.00002 -0.00020 0.00003 92 4YY 0.00011 -0.00006 -0.00005 -0.00009 0.00001 93 4ZZ -0.00018 -0.00014 -0.00003 0.00035 0.00005 94 4XY -0.00003 -0.00015 -0.00003 0.00013 -0.00006 95 4XZ -0.00003 -0.00001 -0.00002 0.00009 -0.00006 96 4YZ 0.00002 -0.00002 -0.00003 0.00003 -0.00005 97 10 H 1S -0.00013 -0.00057 -0.00009 0.00030 0.00024 98 2S -0.00007 -0.00047 -0.00038 0.00057 -0.00025 99 11 H 1S 0.00151 -0.00082 -0.00164 0.00037 -0.00202 100 2S 0.00241 -0.00073 -0.00011 -0.00076 -0.00160 101 12 H 1S 0.00016 -0.00012 -0.00120 0.00046 -0.00071 102 2S -0.00004 -0.00055 -0.00164 0.00139 -0.00148 103 13 C 1S 0.00020 -0.00020 0.00013 0.00002 0.00081 104 2S -0.00095 -0.00010 -0.00022 -0.00014 -0.00141 105 2PX 0.00146 0.00069 0.00048 -0.00043 0.00193 106 2PY 0.00045 0.00045 -0.00023 0.00014 -0.00024 107 2PZ -0.00008 0.00035 -0.00059 0.00087 0.00061 108 3S -0.00008 0.00186 -0.00202 0.00168 -0.00454 109 3PX -0.00013 0.00029 0.00018 -0.00055 0.00042 110 3PY 0.00014 -0.00028 -0.00059 0.00079 0.00078 111 3PZ 0.00025 0.00152 -0.00083 -0.00064 0.00013 112 4XX -0.00009 -0.00007 -0.00009 0.00039 0.00010 113 4YY 0.00008 0.00007 -0.00004 -0.00014 -0.00009 114 4ZZ 0.00002 0.00009 0.00011 -0.00034 -0.00001 115 4XY 0.00000 -0.00006 -0.00003 0.00001 -0.00008 116 4XZ 0.00006 -0.00003 0.00000 -0.00002 0.00013 117 4YZ -0.00005 0.00000 0.00003 0.00004 0.00001 118 14 H 1S 0.00012 0.00003 -0.00014 0.00094 0.00095 119 2S 0.00015 -0.00124 0.00024 0.00234 0.00230 120 15 H 1S -0.00027 0.00005 0.00054 -0.00135 -0.00052 121 2S 0.00033 0.00086 0.00067 -0.00275 0.00084 122 16 C 1S 0.00000 -0.00047 0.00011 0.00025 0.00021 123 2S 0.00020 0.00086 -0.00063 -0.00036 -0.00044 124 2PX 0.00044 -0.00098 0.00102 0.00023 0.00102 125 2PY -0.00038 0.00006 -0.00043 0.00046 0.00042 126 2PZ 0.00045 0.00082 0.00013 -0.00011 -0.00011 127 3S -0.00019 0.00258 -0.00072 -0.00285 -0.00142 128 3PX 0.00071 -0.00045 0.00025 0.00032 0.00083 129 3PY -0.00028 0.00045 -0.00112 0.00107 -0.00020 130 3PZ 0.00005 0.00081 -0.00014 -0.00056 -0.00043 131 4XX 0.00008 -0.00008 0.00034 -0.00009 0.00039 132 4YY -0.00002 0.00002 -0.00013 0.00005 -0.00016 133 4ZZ -0.00004 0.00004 -0.00023 0.00006 -0.00020 134 4XY -0.00003 -0.00005 0.00006 0.00001 0.00001 135 4XZ 0.00004 -0.00008 0.00009 0.00001 0.00009 136 4YZ 0.00003 0.00002 -0.00005 0.00000 -0.00009 137 17 H 1S 0.00037 -0.00038 0.00126 -0.00027 0.00132 138 2S 0.00022 -0.00168 0.00296 -0.00026 0.00265 139 18 H 1S -0.00047 0.00004 -0.00090 0.00026 -0.00061 140 2S -0.00062 -0.00006 -0.00122 0.00054 -0.00115 141 19 C 1S 0.00082 -0.00093 0.00159 0.00004 -0.00151 142 2S -0.00209 0.00192 -0.00368 -0.00077 0.00354 143 2PX -0.00343 0.00300 -0.00479 -0.00315 0.00422 144 2PY 0.00262 -0.00348 0.00902 0.00029 -0.00626 145 2PZ 0.00273 -0.00312 0.00487 0.00271 -0.00266 146 3S -0.00151 0.00127 -0.00332 0.00080 0.00459 147 3PX -0.00139 0.00313 -0.00287 -0.00135 0.00122 148 3PY -0.00091 -0.00143 0.00429 -0.00160 -0.00304 149 3PZ 0.00139 0.00065 0.00142 -0.00099 -0.00193 150 4XX -0.00009 0.00052 -0.00017 -0.00070 -0.00026 151 4YY 0.00014 0.00041 -0.00003 0.00016 -0.00007 152 4ZZ -0.00010 -0.00098 0.00033 0.00039 0.00017 153 4XY 0.00051 -0.00054 0.00035 0.00068 0.00001 154 4XZ 0.00029 0.00015 0.00024 0.00037 -0.00021 155 4YZ -0.00046 -0.00030 -0.00017 0.00005 0.00036 156 20 H 1S 0.00015 -0.00331 0.00176 0.00214 0.00066 157 2S 0.00001 -0.00594 0.00294 0.00406 0.00034 158 21 H 1S 0.00060 0.00141 -0.00014 -0.00067 -0.00148 159 2S 0.00093 0.00389 -0.00059 -0.00223 -0.00347 160 22 O 1S -0.00111 -0.00031 0.00022 -0.00016 -0.00027 161 2S 0.00170 0.00077 -0.00028 0.00043 0.00053 162 2PX 0.00338 0.00249 -0.00686 -0.00002 0.00517 163 2PY -0.00516 -0.00016 0.00421 -0.00110 -0.00299 164 2PZ -0.00175 0.00387 0.00376 -0.00223 -0.00259 165 3S 0.00284 0.00110 -0.00040 0.00183 0.00035 166 3PX 0.00176 0.00200 -0.00464 0.00014 0.00255 167 3PY -0.00394 -0.00012 0.00255 -0.00088 -0.00214 168 3PZ -0.00074 0.00315 0.00118 -0.00126 -0.00245 169 4XX 0.00013 -0.00003 0.00036 -0.00005 0.00015 170 4YY 0.00004 0.00000 -0.00042 -0.00011 0.00028 171 4ZZ -0.00013 0.00002 0.00010 0.00011 -0.00038 172 4XY -0.00042 0.00018 0.00035 -0.00009 -0.00021 173 4XZ -0.00025 0.00013 0.00002 -0.00009 0.00022 174 4YZ 0.00024 -0.00030 -0.00028 0.00013 -0.00003 175 23 O 1S 0.00165 0.00024 -0.00515 0.00435 0.00352 176 2S -0.00371 -0.00008 0.01186 -0.01007 -0.00774 177 2PX -0.00746 0.00923 0.00784 -0.02251 -0.01172 178 2PY -0.01639 0.00241 -0.01146 -0.01252 0.00868 179 2PZ 0.00674 0.02321 -0.01351 -0.00380 -0.00182 180 3S -0.00005 -0.00057 0.01639 -0.00818 -0.01328 181 3PX -0.00425 0.00816 0.00261 -0.01440 -0.00720 182 3PY -0.01092 0.00132 -0.00649 -0.00880 0.00520 183 3PZ 0.00439 0.01601 -0.00815 -0.00437 -0.00276 184 4XX -0.00010 0.00021 0.00022 -0.00032 0.00006 185 4YY -0.00086 0.00009 -0.00087 -0.00061 0.00071 186 4ZZ 0.00013 -0.00010 -0.00010 0.00032 0.00032 187 4XY -0.00031 0.00011 0.00019 -0.00098 -0.00048 188 4XZ 0.00013 0.00025 -0.00023 0.00046 -0.00017 189 4YZ 0.00016 0.00104 -0.00036 -0.00015 0.00006 61 62 63 64 65 61 5 H 1S 0.21633 62 2S 0.15745 0.13909 63 6 H 1S -0.00956 -0.00982 0.21633 64 2S -0.00983 -0.01313 0.15743 0.13905 65 7 C 1S -0.00134 -0.00290 -0.00059 -0.00095 2.05295 66 2S 0.00451 0.01157 -0.00037 -0.00234 -0.06159 67 2PX 0.02323 0.03418 -0.01573 -0.04506 -0.00049 68 2PY 0.00434 0.00325 -0.00210 -0.01336 -0.00058 69 2PZ 0.00547 -0.00539 -0.00769 -0.01189 -0.00130 70 3S 0.00833 0.00982 0.01336 0.01744 -0.16162 71 3PX 0.01882 0.02116 -0.01325 -0.03321 0.00324 72 3PY 0.01312 0.01618 -0.00867 -0.01746 -0.00170 73 3PZ 0.00259 -0.00044 -0.00930 -0.01866 -0.00709 74 4XX 0.00069 0.00069 -0.00039 -0.00061 -0.01249 75 4YY 0.00042 0.00074 -0.00036 -0.00045 -0.01692 76 4ZZ -0.00093 -0.00247 0.00072 0.00125 -0.01742 77 4XY 0.00115 0.00310 -0.00146 -0.00248 0.00128 78 4XZ -0.00101 -0.00160 0.00027 0.00079 0.00374 79 4YZ 0.00019 -0.00007 -0.00024 0.00035 -0.00184 80 8 H 1S -0.00196 -0.01021 0.00152 0.00528 -0.06072 81 2S -0.00481 -0.01641 0.00325 0.00970 -0.01370 82 9 C 1S -0.00059 -0.00095 -0.00133 -0.00289 0.01691 83 2S -0.00037 -0.00234 0.00450 0.01155 -0.03233 84 2PX -0.01574 -0.04509 0.02320 0.03416 -0.00398 85 2PY 0.00208 0.01329 -0.00430 -0.00316 -0.07797 86 2PZ -0.00770 -0.01191 0.00549 -0.00532 -0.00215 87 3S 0.01332 0.01739 0.00824 0.00972 -0.00528 88 3PX -0.01327 -0.03324 0.01880 0.02116 -0.00217 89 3PY 0.00865 0.01741 -0.01309 -0.01615 -0.01333 90 3PZ -0.00928 -0.01864 0.00263 -0.00038 0.00196 91 4XX -0.00040 -0.00061 0.00069 0.00070 0.00236 92 4YY -0.00036 -0.00045 0.00042 0.00074 -0.00668 93 4ZZ 0.00072 0.00125 -0.00093 -0.00247 0.00304 94 4XY 0.00146 0.00249 -0.00115 -0.00310 0.00008 95 4XZ 0.00027 0.00080 -0.00101 -0.00160 -0.00048 96 4YZ 0.00024 -0.00035 -0.00019 0.00007 -0.00018 97 10 H 1S 0.00152 0.00529 -0.00196 -0.01020 0.01244 98 2S 0.00325 0.00972 -0.00481 -0.01642 0.01478 99 11 H 1S -0.00262 -0.00566 -0.01030 -0.00558 -0.00846 100 2S -0.01114 -0.01703 -0.00798 0.00028 -0.01192 101 12 H 1S -0.01032 -0.00561 -0.00262 -0.00566 0.01176 102 2S -0.00800 0.00025 -0.01116 -0.01706 0.01270 103 13 C 1S -0.00066 -0.00224 0.00473 0.00063 -0.00255 104 2S 0.00220 0.00626 -0.01028 -0.00561 0.00450 105 2PX -0.00079 -0.00143 0.01447 0.00182 -0.00594 106 2PY -0.00164 -0.00417 0.00276 -0.00413 0.00382 107 2PZ 0.00357 0.01262 0.00624 -0.01447 0.00447 108 3S 0.00824 0.02062 -0.02358 -0.01604 0.01239 109 3PX 0.00195 0.00359 0.00425 -0.00305 -0.00426 110 3PY -0.00039 -0.00127 0.00588 -0.00170 0.00323 111 3PZ 0.00389 0.00845 0.01182 0.00290 0.00227 112 4XX 0.00136 0.00241 -0.00021 -0.00285 0.00011 113 4YY -0.00062 -0.00078 0.00006 0.00052 -0.00015 114 4ZZ -0.00044 -0.00158 0.00055 0.00287 -0.00016 115 4XY 0.00035 -0.00002 -0.00055 -0.00005 -0.00017 116 4XZ 0.00006 0.00012 0.00099 0.00005 -0.00032 117 4YZ 0.00025 -0.00043 -0.00022 0.00052 0.00015 118 14 H 1S 0.00313 0.01019 0.00413 -0.01031 -0.00102 119 2S 0.00107 0.00773 0.00470 -0.01673 -0.00141 120 15 H 1S -0.00246 -0.00974 -0.00289 0.01711 -0.00060 121 2S -0.00400 -0.01735 0.01296 0.03372 -0.00114 122 16 C 1S 0.00473 0.00064 -0.00066 -0.00224 -0.00305 123 2S -0.01028 -0.00562 0.00220 0.00626 0.00636 124 2PX 0.01448 0.00183 -0.00079 -0.00145 -0.00777 125 2PY -0.00276 0.00416 0.00164 0.00415 0.00154 126 2PZ 0.00624 -0.01446 0.00356 0.01261 0.01196 127 3S -0.02356 -0.01600 0.00827 0.02067 0.00750 128 3PX 0.00425 -0.00307 0.00194 0.00357 -0.00543 129 3PY -0.00590 0.00169 0.00038 0.00125 0.00352 130 3PZ 0.01184 0.00292 0.00389 0.00846 0.00712 131 4XX -0.00021 -0.00285 0.00136 0.00240 0.00035 132 4YY 0.00006 0.00052 -0.00062 -0.00078 0.00060 133 4ZZ 0.00055 0.00288 -0.00044 -0.00158 -0.00191 134 4XY 0.00055 0.00005 -0.00035 0.00002 -0.00038 135 4XZ 0.00099 0.00005 0.00006 0.00012 0.00061 136 4YZ 0.00022 -0.00053 -0.00025 0.00043 0.00035 137 17 H 1S 0.00413 -0.01031 0.00312 0.01017 0.00181 138 2S 0.00470 -0.01673 0.00106 0.00771 0.00194 139 18 H 1S -0.00288 0.01711 -0.00246 -0.00974 -0.00783 140 2S 0.01298 0.03373 -0.00399 -0.01734 -0.01119 141 19 C 1S -0.00723 -0.00748 -0.00723 -0.00748 -0.00072 142 2S 0.01939 0.02079 0.01939 0.02080 0.00082 143 2PX 0.02076 0.03118 0.02078 0.03122 0.00078 144 2PY 0.02875 0.03027 -0.02874 -0.03024 -0.00006 145 2PZ -0.01794 -0.03158 -0.01798 -0.03162 0.00244 146 3S 0.02893 0.02493 0.02893 0.02493 0.00366 147 3PX 0.01522 0.02171 0.01523 0.02172 0.00268 148 3PY 0.02203 0.01994 -0.02202 -0.01993 -0.00043 149 3PZ -0.00648 -0.00839 -0.00652 -0.00844 0.00078 150 4XX -0.00053 0.00085 -0.00053 0.00085 -0.00053 151 4YY 0.00076 0.00136 0.00076 0.00135 -0.00012 152 4ZZ -0.00173 -0.00332 -0.00173 -0.00331 0.00020 153 4XY 0.00022 0.00055 -0.00022 -0.00055 -0.00003 154 4XZ 0.00060 -0.00027 0.00060 -0.00027 -0.00029 155 4YZ 0.00069 0.00091 -0.00069 -0.00090 -0.00003 156 20 H 1S -0.00698 -0.01630 -0.00698 -0.01628 0.00160 157 2S -0.01671 -0.02752 -0.01669 -0.02747 0.00222 158 21 H 1S -0.00065 0.00025 -0.00065 0.00023 -0.00099 159 2S -0.00187 0.00475 -0.00188 0.00472 -0.00074 160 22 O 1S 0.01381 0.01475 -0.00265 -0.00168 -0.00040 161 2S -0.02884 -0.02981 0.00783 0.00592 0.00128 162 2PX -0.01240 -0.01393 0.02603 0.04527 0.00145 163 2PY -0.01633 -0.02134 -0.02162 -0.04583 -0.00063 164 2PZ 0.04485 0.07876 -0.00721 -0.00177 -0.00076 165 3S -0.06873 -0.05965 0.01277 0.00234 -0.00103 166 3PX -0.00100 0.00492 0.01793 0.02951 0.00039 167 3PY -0.00950 -0.01043 -0.01682 -0.03206 0.00000 168 3PZ 0.03318 0.05542 -0.00379 0.00106 -0.00082 169 4XX 0.00318 0.00069 -0.00001 0.00043 0.00012 170 4YY 0.00071 0.00184 0.00070 0.00214 -0.00014 171 4ZZ 0.00465 0.00372 -0.00050 -0.00118 -0.00027 172 4XY 0.00297 0.00316 0.00081 -0.00029 -0.00006 173 4XZ -0.00406 -0.00183 0.00096 0.00121 -0.00015 174 4YZ -0.00290 -0.00412 -0.00078 -0.00077 -0.00001 175 23 O 1S -0.00265 -0.00168 0.01381 0.01477 0.00034 176 2S 0.00783 0.00593 -0.02885 -0.02984 0.00025 177 2PX 0.02604 0.04530 -0.01243 -0.01400 -0.00112 178 2PY 0.02163 0.04583 0.01630 0.02130 0.00055 179 2PZ -0.00715 -0.00164 0.04484 0.07868 -0.00240 180 3S 0.01279 0.00238 -0.06875 -0.05969 -0.00485 181 3PX 0.01795 0.02954 -0.00102 0.00488 -0.00171 182 3PY 0.01683 0.03206 0.00948 0.01041 -0.00120 183 3PZ -0.00375 0.00116 0.03316 0.05535 -0.00279 184 4XX -0.00001 0.00043 0.00318 0.00069 0.00056 185 4YY 0.00069 0.00214 0.00070 0.00183 0.00027 186 4ZZ -0.00050 -0.00118 0.00465 0.00372 0.00046 187 4XY -0.00081 0.00029 -0.00297 -0.00316 -0.00007 188 4XZ 0.00096 0.00121 -0.00407 -0.00183 0.00002 189 4YZ 0.00078 0.00077 0.00290 0.00411 -0.00015 66 67 68 69 70 66 2S 0.32501 67 2PX 0.00181 0.36342 68 2PY -0.00023 0.00151 0.41332 69 2PZ -0.00659 -0.02985 0.00094 0.39763 70 3S 0.24440 -0.00223 -0.01212 0.04595 0.24268 71 3PX -0.00816 0.22334 0.00823 0.04472 0.00220 72 3PY 0.01284 0.02259 0.13593 -0.00023 -0.00680 73 3PZ 0.02649 0.04744 0.01029 0.12397 0.02018 74 4XX -0.01250 0.00081 0.00324 0.00347 -0.00819 75 4YY -0.00307 0.00076 -0.01254 0.00401 -0.00264 76 4ZZ -0.00226 -0.00579 0.01285 -0.00210 -0.00056 77 4XY -0.00234 0.00054 -0.00142 -0.00882 -0.00482 78 4XZ -0.00798 -0.00168 -0.00794 -0.00537 -0.00661 79 4YZ 0.00294 -0.00999 0.00053 0.01344 0.00579 80 8 H 1S 0.11399 -0.11470 0.13265 0.19845 0.11578 81 2S 0.02634 -0.10655 0.11767 0.18454 0.05405 82 9 C 1S -0.03233 -0.00404 0.07797 -0.00208 -0.00530 83 2S 0.05431 0.00274 -0.15976 0.00882 0.03379 84 2PX 0.00262 0.17639 -0.00328 0.08036 0.05242 85 2PY 0.15974 0.00364 -0.31175 0.00697 0.13022 86 2PZ 0.00895 0.08040 -0.00717 0.05050 -0.01842 87 3S 0.03377 0.05249 -0.13014 -0.01857 -0.00851 88 3PX 0.00459 0.12758 0.01007 0.05019 0.02715 89 3PY 0.04229 0.00843 -0.09267 0.00241 0.01997 90 3PZ -0.01025 0.03833 -0.01939 0.05851 -0.00116 91 4XX -0.00503 -0.00161 0.00702 0.00057 -0.00380 92 4YY 0.01180 -0.00003 -0.00554 -0.00114 0.01117 93 4ZZ -0.00672 0.00028 0.01087 -0.00003 -0.00814 94 4XY -0.00011 0.01358 0.00046 -0.00026 -0.00188 95 4XZ 0.00127 0.00060 -0.00228 0.00060 0.00257 96 4YZ -0.00044 -0.00002 0.00156 0.01298 0.00442 97 10 H 1S -0.02532 0.00576 0.04281 -0.02158 -0.06094 98 2S -0.02492 0.02257 0.08393 -0.04707 -0.06666 99 11 H 1S 0.01861 0.00229 -0.03516 -0.00160 0.05301 100 2S 0.02565 -0.00231 -0.06907 -0.01112 0.05813 101 12 H 1S -0.02412 -0.00315 -0.03567 0.02585 -0.05311 102 2S -0.02431 0.00522 -0.07155 0.04314 -0.04921 103 13 C 1S 0.00488 0.00701 -0.00338 -0.00234 0.01249 104 2S -0.00822 -0.01812 0.00650 0.00174 -0.02236 105 2PX 0.00886 0.02340 -0.01767 0.00412 0.06964 106 2PY -0.00885 0.00964 -0.01111 0.02804 -0.01781 107 2PZ -0.00850 -0.02134 0.01544 -0.00444 -0.03535 108 3S -0.02381 -0.03197 0.02460 0.01170 -0.05644 109 3PX 0.00667 0.00828 -0.02101 0.00359 0.03817 110 3PY -0.00793 0.02330 -0.00675 0.02892 -0.01492 111 3PZ -0.00423 -0.00673 0.00989 -0.00120 -0.01629 112 4XX -0.00014 0.00125 0.00142 0.00014 -0.00087 113 4YY 0.00033 -0.00210 -0.00189 -0.00001 0.00088 114 4ZZ 0.00008 0.00036 0.00085 -0.00041 0.00216 115 4XY 0.00068 -0.00066 -0.00031 -0.00102 -0.00155 116 4XZ 0.00060 0.00105 -0.00122 0.00071 0.00247 117 4YZ -0.00067 -0.00010 -0.00100 0.00102 -0.00070 118 14 H 1S 0.00115 0.00866 0.00113 0.00058 0.02435 119 2S 0.00203 0.03327 0.00639 0.01036 0.02281 120 15 H 1S 0.00042 -0.00060 -0.00279 -0.00086 0.01454 121 2S 0.00020 0.00569 -0.00476 0.00527 0.02243 122 16 C 1S 0.00575 0.00984 0.00205 -0.00884 0.00498 123 2S -0.01554 -0.02420 -0.00662 0.02326 -0.01000 124 2PX 0.02085 -0.00550 0.00340 -0.04204 -0.01023 125 2PY -0.00399 -0.00748 0.00339 0.00447 0.01175 126 2PZ -0.03063 -0.02620 -0.01199 0.03202 -0.03450 127 3S -0.01400 -0.07523 0.00789 0.02501 0.01486 128 3PX 0.01340 -0.00469 -0.01096 -0.04155 -0.00860 129 3PY -0.00822 -0.02125 0.00358 0.01207 -0.00720 130 3PZ -0.01494 -0.00468 -0.00312 0.02261 -0.00786 131 4XX -0.00105 -0.00701 -0.00038 -0.00252 -0.00105 132 4YY -0.00149 -0.00107 -0.00165 0.00323 -0.00246 133 4ZZ 0.00375 0.00888 0.00371 -0.00403 0.00364 134 4XY 0.00100 -0.00092 0.00164 -0.00299 -0.00146 135 4XZ -0.00129 -0.00322 -0.00165 0.00342 -0.00119 136 4YZ -0.00111 0.00104 -0.00042 0.00227 -0.00088 137 17 H 1S -0.00306 -0.03514 -0.00231 -0.01177 -0.01730 138 2S -0.00333 -0.02803 0.00223 -0.00872 -0.01792 139 18 H 1S 0.01868 0.02624 0.01470 -0.01848 0.02426 140 2S 0.02695 0.07035 0.02203 -0.02828 0.02859 141 19 C 1S 0.00109 -0.00529 -0.00079 -0.00101 0.00277 142 2S -0.00268 0.01526 0.00269 0.00301 0.00072 143 2PX -0.00178 0.00746 0.00258 -0.00085 0.00113 144 2PY 0.00006 -0.00212 0.00006 -0.00269 0.00609 145 2PZ -0.00480 0.01833 -0.00051 0.00020 -0.01427 146 3S -0.00335 0.02865 -0.00111 0.00505 0.00051 147 3PX -0.00128 -0.01959 -0.00338 -0.00694 0.00189 148 3PY 0.00053 -0.00583 -0.00006 0.00039 0.00593 149 3PZ -0.00293 0.02265 -0.00256 0.00025 0.00158 150 4XX 0.00014 -0.00228 -0.00049 -0.00053 0.00201 151 4YY 0.00013 -0.00077 -0.00021 -0.00049 0.00062 152 4ZZ 0.00017 0.00155 0.00044 0.00020 -0.00253 153 4XY -0.00031 0.00151 0.00008 0.00085 0.00127 154 4XZ 0.00019 -0.00151 -0.00022 -0.00060 0.00016 155 4YZ -0.00053 0.00179 -0.00002 0.00096 0.00150 156 20 H 1S -0.00230 0.01193 0.00234 0.00200 -0.01363 157 2S -0.00036 -0.02026 0.00633 0.00005 -0.02227 158 21 H 1S 0.00045 -0.00893 -0.00193 -0.00135 0.00666 159 2S 0.00025 -0.03015 -0.00613 -0.01032 0.01058 160 22 O 1S 0.00200 -0.00489 0.00056 -0.00286 0.00490 161 2S -0.00313 0.01314 -0.00158 0.00446 -0.01365 162 2PX -0.01408 0.02668 -0.00201 0.01632 0.02700 163 2PY -0.00135 -0.00380 -0.00520 -0.00397 -0.00637 164 2PZ -0.01552 0.01282 -0.00611 0.00088 0.05891 165 3S -0.01030 0.02307 -0.00010 0.02535 -0.01450 166 3PX -0.01018 0.01761 -0.00162 0.01471 0.02290 167 3PY 0.00126 -0.01021 -0.00463 -0.01008 -0.00366 168 3PZ -0.00899 0.00595 -0.00456 -0.00418 0.03959 169 4XX -0.00036 -0.00019 -0.00038 0.00001 0.00096 170 4YY 0.00039 0.00186 0.00006 0.00012 0.00037 171 4ZZ 0.00128 -0.00068 0.00004 -0.00171 -0.00042 172 4XY 0.00070 -0.00058 0.00022 -0.00102 -0.00094 173 4XZ 0.00023 -0.00269 -0.00004 -0.00095 0.00099 174 4YZ 0.00071 -0.00168 0.00013 -0.00027 -0.00222 175 23 O 1S -0.00021 -0.00091 -0.00027 -0.00033 -0.00424 176 2S -0.00066 0.00069 -0.00110 0.00168 0.01272 177 2PX 0.00232 -0.02201 -0.00001 -0.01268 0.00877 178 2PY -0.00150 0.00692 0.00366 0.00152 0.00454 179 2PZ 0.00416 -0.03232 -0.00288 -0.01575 -0.00467 180 3S 0.00595 0.01291 0.00739 -0.00362 0.01454 181 3PX 0.00401 -0.02125 0.00009 -0.01618 0.00553 182 3PY 0.00028 0.01453 0.00543 0.00370 0.00489 183 3PZ 0.00376 -0.03616 -0.00413 -0.01666 0.00079 184 4XX -0.00029 0.00166 -0.00009 0.00124 -0.00024 185 4YY -0.00029 0.00077 -0.00043 0.00086 0.00046 186 4ZZ -0.00017 -0.00328 -0.00101 -0.00151 -0.00025 187 4XY 0.00010 -0.00054 0.00006 -0.00052 -0.00012 188 4XZ 0.00004 -0.00066 -0.00004 -0.00027 -0.00068 189 4YZ -0.00002 -0.00029 -0.00002 -0.00001 -0.00011 71 72 73 74 75 71 3PX 0.15167 72 3PY 0.01695 0.05599 73 3PZ 0.04904 0.01030 0.06052 74 4XX 0.00108 0.00054 0.00025 0.00073 75 4YY 0.00106 -0.00293 0.00080 0.00010 0.00109 76 4ZZ -0.00319 0.00274 -0.00107 0.00023 -0.00051 77 4XY -0.00137 0.00037 -0.00252 0.00014 0.00010 78 4XZ -0.00143 -0.00264 -0.00248 0.00008 0.00031 79 4YZ -0.00390 -0.00028 0.00193 0.00002 -0.00004 80 8 H 1S -0.04013 0.03893 0.05658 -0.00179 -0.00370 81 2S -0.03441 0.02730 0.04069 0.00105 -0.00321 82 9 C 1S -0.00217 0.01334 0.00199 0.00236 -0.00668 83 2S 0.00462 -0.04230 -0.01030 -0.00503 0.01180 84 2PX 0.12758 -0.00829 0.03826 -0.00158 -0.00005 85 2PY -0.00991 -0.09271 0.01930 -0.00702 0.00554 86 2PZ 0.05021 -0.00248 0.05850 0.00056 -0.00112 87 3S 0.02715 -0.01996 -0.00120 -0.00381 0.01117 88 3PX 0.09099 -0.00028 0.03521 -0.00109 -0.00074 89 3PY 0.00035 -0.01910 0.01039 -0.00168 0.00257 90 3PZ 0.03524 -0.01040 0.02964 0.00011 0.00073 91 4XX -0.00110 0.00168 0.00011 0.00030 -0.00042 92 4YY -0.00073 -0.00257 0.00073 -0.00042 -0.00017 93 4ZZ 0.00085 0.00468 0.00050 0.00033 -0.00011 94 4XY 0.00852 0.00161 0.00277 0.00008 0.00011 95 4XZ 0.00082 -0.00084 0.00068 0.00001 -0.00015 96 4YZ 0.00244 -0.00017 0.00293 0.00011 0.00006 97 10 H 1S -0.00055 0.02088 0.00389 0.00091 0.00187 98 2S 0.00457 0.03653 0.00404 0.00158 -0.00141 99 11 H 1S -0.00001 -0.03213 0.00199 -0.00044 -0.00130 100 2S -0.00480 -0.04574 -0.00259 -0.00116 -0.00117 101 12 H 1S 0.00107 -0.00119 0.01395 -0.00060 0.00793 102 2S 0.00732 -0.00799 0.01956 -0.00026 0.00859 103 13 C 1S 0.00588 -0.00317 -0.00123 -0.00038 -0.00018 104 2S -0.01418 0.00522 0.00108 0.00064 0.00035 105 2PX 0.03361 -0.01417 -0.01599 -0.00049 0.00026 106 2PY 0.01181 -0.00793 0.01681 -0.00010 0.00182 107 2PZ -0.01574 0.02163 -0.00134 0.00080 -0.00075 108 3S -0.02650 0.02060 0.00193 0.00191 0.00215 109 3PX 0.01490 -0.01105 -0.00912 -0.00037 0.00049 110 3PY 0.02087 0.00082 0.01717 -0.00003 0.00219 111 3PZ -0.00658 0.01149 -0.00085 0.00042 -0.00025 112 4XX 0.00171 0.00214 0.00058 0.00006 0.00001 113 4YY -0.00174 -0.00177 -0.00001 0.00000 -0.00009 114 4ZZ -0.00007 -0.00069 -0.00136 -0.00008 0.00003 115 4XY -0.00141 0.00023 0.00084 -0.00004 0.00007 116 4XZ 0.00137 -0.00079 0.00025 0.00001 -0.00005 117 4YZ -0.00015 -0.00128 0.00051 0.00007 -0.00002 118 14 H 1S 0.01615 0.00461 -0.00855 0.00034 -0.00027 119 2S 0.03612 0.00888 0.00296 0.00026 -0.00051 120 15 H 1S -0.00266 -0.01180 -0.00441 -0.00018 0.00009 121 2S 0.00202 -0.01607 -0.00484 -0.00044 -0.00012 122 16 C 1S 0.00820 0.00493 -0.00282 -0.00098 0.00075 123 2S -0.01797 -0.00985 0.00389 0.00167 -0.00154 124 2PX -0.01465 0.01902 0.00189 -0.00169 0.00304 125 2PY -0.00638 0.00544 -0.00909 0.00109 -0.00117 126 2PZ -0.02450 -0.03375 0.01131 0.00327 -0.00264 127 3S -0.05354 -0.01990 -0.01207 0.00211 -0.00428 128 3PX -0.01246 0.00465 -0.00424 -0.00127 0.00170 129 3PY -0.01461 0.00667 -0.00407 0.00098 0.00023 130 3PZ -0.00631 -0.01511 0.00468 0.00182 -0.00134 131 4XX -0.00468 -0.00163 -0.00118 -0.00005 -0.00020 132 4YY -0.00025 -0.00014 0.00103 0.00005 0.00035 133 4ZZ 0.00503 0.00307 -0.00062 -0.00008 -0.00006 134 4XY -0.00170 0.00118 -0.00004 -0.00004 -0.00010 135 4XZ -0.00145 0.00019 0.00109 0.00001 0.00022 136 4YZ 0.00045 -0.00139 0.00100 0.00012 0.00005 137 17 H 1S -0.03146 -0.00174 0.00131 0.00027 -0.00012 138 2S -0.02116 0.00006 0.00606 -0.00046 -0.00014 139 18 H 1S 0.01828 0.02400 -0.00801 -0.00105 0.00028 140 2S 0.04464 0.03130 -0.00485 -0.00112 0.00047 141 19 C 1S -0.00433 0.00069 -0.00204 -0.00038 -0.00006 142 2S 0.01185 0.00023 0.00369 0.00033 -0.00015 143 2PX 0.00797 0.00118 0.00206 0.00051 -0.00003 144 2PY 0.00036 -0.00190 -0.00277 0.00012 0.00019 145 2PZ 0.01195 -0.00310 0.00437 0.00119 -0.00013 146 3S 0.02301 0.00016 0.00797 0.00015 -0.00003 147 3PX -0.01385 -0.00186 -0.00746 0.00028 -0.00006 148 3PY -0.00268 -0.00149 -0.00332 -0.00009 -0.00013 149 3PZ 0.01127 -0.00231 -0.00138 0.00068 -0.00010 150 4XX -0.00222 -0.00029 -0.00180 0.00003 -0.00003 151 4YY -0.00089 -0.00002 -0.00067 -0.00006 -0.00001 152 4ZZ 0.00198 0.00022 0.00197 0.00000 0.00005 153 4XY 0.00106 -0.00019 0.00001 0.00009 0.00001 154 4XZ -0.00128 -0.00017 -0.00073 -0.00001 -0.00002 155 4YZ 0.00111 -0.00003 -0.00055 0.00006 -0.00003 156 20 H 1S 0.01160 -0.00061 0.00850 0.00064 -0.00002 157 2S -0.00690 0.00109 0.00883 0.00021 0.00001 158 21 H 1S -0.00962 -0.00134 -0.00674 -0.00012 -0.00009 159 2S -0.02846 -0.00409 -0.01854 0.00017 -0.00015 160 22 O 1S -0.00064 0.00020 -0.00270 -0.00013 0.00023 161 2S 0.00344 0.00080 0.00772 0.00054 -0.00026 162 2PX 0.01022 -0.00306 -0.01114 0.00269 -0.00051 163 2PY -0.01012 -0.00191 -0.00939 -0.00040 -0.00072 164 2PZ -0.00543 -0.01075 -0.04177 0.00201 -0.00105 165 3S 0.00854 0.00021 0.00975 0.00095 -0.00009 166 3PX 0.00578 -0.00221 -0.01069 0.00203 -0.00013 167 3PY -0.01272 -0.00189 -0.00947 -0.00038 -0.00055 168 3PZ -0.00879 -0.00652 -0.03168 0.00158 -0.00049 169 4XX 0.00025 -0.00032 -0.00011 -0.00003 -0.00010 170 4YY 0.00166 0.00017 0.00097 0.00001 0.00006 171 4ZZ -0.00065 0.00041 -0.00026 -0.00001 0.00004 172 4XY -0.00017 0.00034 0.00028 -0.00013 0.00002 173 4XZ -0.00182 -0.00047 -0.00109 -0.00007 -0.00004 174 4YZ -0.00089 0.00028 0.00114 -0.00008 0.00008 175 23 O 1S -0.00108 0.00030 0.00230 0.00013 0.00004 176 2S 0.00207 -0.00218 -0.00609 -0.00050 -0.00016 177 2PX -0.01952 -0.00158 -0.01636 0.00013 -0.00062 178 2PY 0.00553 0.00350 -0.00195 0.00004 -0.00048 179 2PZ -0.03482 0.00094 -0.01232 -0.00021 -0.00039 180 3S 0.00491 0.00040 -0.00581 -0.00068 -0.00061 181 3PX -0.02067 -0.00187 -0.01444 -0.00007 -0.00052 182 3PY 0.01016 0.00350 0.00113 0.00005 -0.00050 183 3PZ -0.03514 -0.00231 -0.01585 -0.00019 -0.00024 184 4XX 0.00165 0.00051 0.00096 -0.00001 0.00000 185 4YY 0.00083 -0.00010 0.00028 0.00000 0.00000 186 4ZZ -0.00234 -0.00086 -0.00118 -0.00001 0.00003 187 4XY -0.00066 0.00007 -0.00049 0.00002 -0.00002 188 4XZ -0.00037 0.00040 0.00014 0.00001 0.00002 189 4YZ -0.00029 0.00014 0.00003 -0.00001 -0.00004 76 77 78 79 80 76 4ZZ 0.00107 77 4XY -0.00022 0.00080 78 4XZ -0.00016 0.00004 0.00070 79 4YZ 0.00009 -0.00037 -0.00036 0.00133 80 8 H 1S 0.00495 -0.00645 -0.00808 0.01184 0.21711 81 2S 0.00544 -0.00613 -0.00592 0.01138 0.17544 82 9 C 1S 0.00304 -0.00007 -0.00048 0.00017 0.01244 83 2S -0.00672 0.00010 0.00127 0.00045 -0.02532 84 2PX 0.00028 -0.01358 0.00059 0.00002 0.00578 85 2PY -0.01087 0.00043 0.00228 0.00158 -0.04279 86 2PZ -0.00006 0.00026 0.00061 -0.01298 -0.02161 87 3S -0.00814 0.00186 0.00257 -0.00440 -0.06095 88 3PX 0.00084 -0.00851 0.00081 -0.00244 -0.00055 89 3PY -0.00467 0.00160 0.00085 -0.00016 -0.02087 90 3PZ 0.00049 -0.00276 0.00068 -0.00293 0.00388 91 4XX 0.00033 -0.00008 0.00001 -0.00011 0.00092 92 4YY -0.00011 -0.00011 -0.00015 -0.00006 0.00185 93 4ZZ 0.00032 0.00027 -0.00006 0.00004 0.00083 94 4XY -0.00027 0.00030 -0.00010 -0.00051 -0.00441 95 4XZ -0.00006 0.00010 0.00002 0.00022 0.00000 96 4YZ -0.00004 -0.00051 -0.00022 0.00087 0.00763 97 10 H 1S 0.00082 0.00441 0.00001 -0.00763 -0.02196 98 2S 0.00206 0.00466 -0.00042 -0.00811 -0.02565 99 11 H 1S -0.00064 0.00023 0.00039 -0.00182 -0.00982 100 2S -0.00078 -0.00036 0.00097 -0.00228 -0.01990 101 12 H 1S -0.00350 0.00137 0.00270 -0.00523 -0.02239 102 2S -0.00615 0.00140 0.00334 -0.00306 -0.02782 103 13 C 1S 0.00013 -0.00024 0.00007 0.00013 -0.00066 104 2S -0.00028 0.00063 -0.00011 -0.00062 0.00088 105 2PX -0.00024 0.00068 -0.00010 0.00126 -0.00229 106 2PY -0.00127 -0.00109 0.00049 -0.00002 0.00122 107 2PZ 0.00006 0.00085 -0.00046 -0.00076 0.00113 108 3S -0.00217 0.00313 -0.00074 -0.00090 0.00361 109 3PX -0.00050 0.00052 -0.00014 0.00146 -0.00133 110 3PY -0.00157 -0.00088 0.00068 0.00001 -0.00027 111 3PZ -0.00027 0.00014 -0.00023 -0.00076 0.00004 112 4XX -0.00004 0.00036 -0.00004 0.00012 -0.00007 113 4YY 0.00002 -0.00003 0.00000 -0.00009 -0.00009 114 4ZZ 0.00008 -0.00036 0.00002 0.00009 0.00074 115 4XY -0.00015 -0.00005 0.00017 -0.00022 -0.00095 116 4XZ 0.00000 0.00013 0.00000 -0.00008 -0.00032 117 4YZ 0.00008 0.00005 -0.00012 0.00017 0.00056 118 14 H 1S 0.00003 0.00188 -0.00066 0.00074 -0.00043 119 2S 0.00047 0.00177 -0.00072 0.00086 0.00039 120 15 H 1S 0.00058 -0.00104 -0.00002 0.00066 0.00329 121 2S 0.00103 -0.00296 0.00000 0.00107 0.00728 122 16 C 1S -0.00098 -0.00016 0.00102 -0.00090 -0.00688 123 2S 0.00151 0.00019 -0.00218 0.00192 0.01532 124 2PX -0.00434 -0.00107 0.00557 -0.00336 -0.02585 125 2PY 0.00112 0.00139 -0.00177 0.00223 0.01077 126 2PZ 0.00325 0.00070 -0.00450 0.00242 0.02147 127 3S 0.00294 -0.00065 -0.00315 0.00360 0.03825 128 3PX -0.00205 -0.00010 0.00319 -0.00271 -0.02539 129 3PY -0.00019 0.00123 -0.00096 0.00219 0.01217 130 3PZ 0.00089 0.00028 -0.00235 0.00140 0.01191 131 4XX 0.00045 -0.00022 0.00018 0.00001 0.00078 132 4YY -0.00027 0.00008 0.00009 -0.00004 0.00002 133 4ZZ -0.00024 0.00024 -0.00016 -0.00019 -0.00214 134 4XY -0.00004 -0.00007 0.00014 -0.00004 -0.00057 135 4XZ -0.00019 -0.00017 0.00031 0.00009 0.00086 136 4YZ 0.00001 0.00005 -0.00016 0.00002 0.00057 137 17 H 1S 0.00012 -0.00102 0.00165 -0.00018 0.00058 138 2S 0.00121 -0.00241 0.00261 -0.00062 0.00187 139 18 H 1S -0.00148 0.00072 0.00072 -0.00061 -0.00943 140 2S -0.00273 0.00153 0.00032 -0.00189 -0.02253 141 19 C 1S -0.00010 0.00008 -0.00019 0.00006 0.00109 142 2S 0.00010 -0.00037 0.00028 -0.00022 -0.00249 143 2PX 0.00044 -0.00010 0.00026 -0.00010 -0.00172 144 2PY 0.00025 -0.00010 0.00022 -0.00022 -0.00091 145 2PZ -0.00055 -0.00020 0.00001 -0.00046 -0.00615 146 3S 0.00026 -0.00081 0.00058 -0.00051 -0.00644 147 3PX -0.00010 0.00066 0.00011 0.00032 0.00008 148 3PY 0.00031 -0.00045 0.00012 0.00010 0.00238 149 3PZ -0.00122 -0.00029 -0.00011 -0.00055 -0.00788 150 4XX -0.00015 0.00008 0.00000 0.00003 0.00009 151 4YY -0.00005 0.00001 -0.00001 0.00001 -0.00008 152 4ZZ 0.00020 -0.00005 0.00001 0.00000 0.00009 153 4XY -0.00010 0.00011 0.00000 0.00005 -0.00018 154 4XZ -0.00004 0.00004 -0.00001 0.00002 0.00010 155 4YZ -0.00014 0.00012 -0.00002 0.00005 -0.00030 156 20 H 1S 0.00050 -0.00026 0.00018 -0.00016 -0.00145 157 2S 0.00171 0.00035 0.00007 0.00057 0.00837 158 21 H 1S -0.00067 0.00028 -0.00013 0.00012 0.00055 159 2S -0.00148 0.00111 -0.00034 0.00039 -0.00007 160 22 O 1S 0.00055 -0.00003 0.00001 -0.00002 0.00100 161 2S -0.00102 0.00016 0.00007 -0.00012 -0.00348 162 2PX -0.00372 0.00198 0.00001 0.00046 -0.00791 163 2PY -0.00118 0.00006 -0.00039 -0.00013 -0.00321 164 2PZ -0.00490 0.00230 0.00007 0.00004 -0.01464 165 3S -0.00206 -0.00025 -0.00072 0.00075 0.00282 166 3PX -0.00316 0.00174 -0.00043 0.00077 -0.00388 167 3PY -0.00072 0.00042 -0.00019 -0.00010 -0.00347 168 3PZ -0.00412 0.00239 -0.00029 0.00005 -0.01203 169 4XX 0.00012 -0.00014 0.00015 -0.00005 -0.00013 170 4YY 0.00005 0.00002 0.00002 -0.00006 -0.00035 171 4ZZ -0.00003 0.00017 -0.00011 0.00002 -0.00020 172 4XY 0.00013 -0.00006 -0.00002 -0.00005 0.00006 173 4XZ 0.00007 -0.00003 0.00006 0.00001 0.00037 174 4YZ 0.00014 -0.00004 -0.00004 0.00002 0.00071 175 23 O 1S -0.00003 0.00032 0.00006 0.00017 -0.00029 176 2S 0.00009 -0.00082 -0.00002 -0.00023 0.00087 177 2PX -0.00003 -0.00150 -0.00016 -0.00106 0.00076 178 2PY 0.00048 -0.00011 0.00004 0.00002 -0.00021 179 2PZ -0.00145 -0.00079 -0.00029 -0.00063 0.00065 180 3S -0.00024 -0.00105 -0.00055 -0.00136 -0.00106 181 3PX -0.00008 -0.00101 -0.00023 -0.00104 -0.00077 182 3PY 0.00032 -0.00031 -0.00013 -0.00028 -0.00022 183 3PZ -0.00109 -0.00054 -0.00033 -0.00033 0.00131 184 4XX 0.00000 0.00000 0.00004 0.00002 -0.00002 185 4YY 0.00004 -0.00007 0.00005 0.00002 0.00003 186 4ZZ 0.00004 -0.00001 0.00003 0.00005 -0.00007 187 4XY -0.00003 -0.00002 0.00000 -0.00006 -0.00013 188 4XZ -0.00002 0.00011 0.00000 0.00004 -0.00003 189 4YZ 0.00000 -0.00010 0.00003 -0.00002 0.00011 81 82 83 84 85 81 2S 0.16459 82 9 C 1S 0.01477 2.05295 83 2S -0.02491 -0.06160 0.32503 84 2PX 0.02262 -0.00049 0.00181 0.36337 85 2PY -0.08386 0.00058 0.00024 -0.00152 0.41334 86 2PZ -0.04714 -0.00129 -0.00659 -0.02987 -0.00095 87 3S -0.06665 -0.16160 0.24436 -0.00227 0.01207 88 3PX 0.00457 0.00325 -0.00817 0.22325 -0.00817 89 3PY -0.03650 0.00171 -0.01287 -0.02254 0.13590 90 3PZ 0.00400 -0.00710 0.02650 0.04742 -0.01023 91 4XX 0.00158 -0.01249 -0.01251 0.00082 -0.00324 92 4YY -0.00142 -0.01692 -0.00306 0.00073 0.01254 93 4ZZ 0.00207 -0.01742 -0.00227 -0.00577 -0.01285 94 4XY -0.00466 -0.00128 0.00234 -0.00055 -0.00145 95 4XZ -0.00043 0.00374 -0.00797 -0.00170 0.00794 96 4YZ 0.00811 0.00184 -0.00295 0.00999 0.00057 97 10 H 1S -0.02565 -0.06072 0.11399 -0.11461 -0.13290 98 2S -0.03261 -0.01370 0.02632 -0.10648 -0.11790 99 11 H 1S -0.01846 0.01176 -0.02412 -0.00320 0.03565 100 2S -0.02674 0.01270 -0.02431 0.00513 0.07155 101 12 H 1S -0.02605 -0.00846 0.01861 0.00224 0.03517 102 2S -0.03238 -0.01192 0.02565 -0.00243 0.06907 103 13 C 1S 0.00020 -0.00305 0.00575 0.00983 -0.00203 104 2S -0.00143 0.00636 -0.01554 -0.02419 0.00659 105 2PX 0.00432 -0.00777 0.02085 -0.00551 -0.00338 106 2PY 0.00129 -0.00156 0.00403 0.00749 0.00339 107 2PZ -0.00463 0.01197 -0.03064 -0.02622 0.01195 108 3S -0.00098 0.00750 -0.01401 -0.07516 -0.00803 109 3PX 0.00277 -0.00543 0.01340 -0.00470 0.01099 110 3PY -0.00076 -0.00353 0.00823 0.02123 0.00360 111 3PZ -0.00364 0.00712 -0.01495 -0.00468 0.00308 112 4XX -0.00045 0.00035 -0.00104 -0.00702 0.00037 113 4YY -0.00041 0.00060 -0.00149 -0.00106 0.00165 114 4ZZ 0.00170 -0.00191 0.00375 0.00889 -0.00370 115 4XY -0.00211 0.00038 -0.00100 0.00092 0.00163 116 4XZ -0.00053 0.00061 -0.00129 -0.00322 0.00165 117 4YZ 0.00146 -0.00035 0.00111 -0.00105 -0.00042 118 14 H 1S 0.00117 0.00180 -0.00304 -0.03515 0.00228 119 2S 0.00182 0.00193 -0.00332 -0.02810 -0.00225 120 15 H 1S 0.00942 -0.00783 0.01867 0.02628 -0.01466 121 2S 0.01688 -0.01119 0.02695 0.07037 -0.02194 122 16 C 1S -0.00893 -0.00255 0.00488 0.00700 0.00338 123 2S 0.02093 0.00450 -0.00822 -0.01811 -0.00652 124 2PX -0.04974 -0.00593 0.00885 0.02339 0.01769 125 2PY 0.01654 -0.00383 0.00887 -0.00960 -0.01108 126 2PZ 0.04420 0.00446 -0.00849 -0.02133 -0.01546 127 3S 0.04553 0.01238 -0.02379 -0.03191 -0.02459 128 3PX -0.03707 -0.00426 0.00666 0.00826 0.02101 129 3PY 0.01470 -0.00323 0.00794 -0.02328 -0.00674 130 3PZ 0.02298 0.00226 -0.00421 -0.00671 -0.00988 131 4XX 0.00153 0.00011 -0.00014 0.00124 -0.00142 132 4YY -0.00021 -0.00015 0.00032 -0.00210 0.00189 133 4ZZ -0.00335 -0.00016 0.00008 0.00036 -0.00085 134 4XY -0.00143 0.00017 -0.00068 0.00066 -0.00031 135 4XZ 0.00014 -0.00032 0.00060 0.00105 0.00122 136 4YZ 0.00137 -0.00015 0.00067 0.00010 -0.00100 137 17 H 1S -0.00369 -0.00102 0.00114 0.00863 -0.00113 138 2S -0.00148 -0.00141 0.00203 0.03323 -0.00637 139 18 H 1S -0.02113 -0.00060 0.00042 -0.00058 0.00279 140 2S -0.03592 -0.00113 0.00020 0.00573 0.00475 141 19 C 1S -0.00020 -0.00072 0.00109 -0.00528 0.00079 142 2S -0.00066 0.00082 -0.00267 0.01525 -0.00268 143 2PX -0.00001 0.00078 -0.00178 0.00745 -0.00258 144 2PY -0.00045 0.00006 -0.00006 0.00211 0.00006 145 2PZ 0.00085 0.00244 -0.00480 0.01832 0.00052 146 3S -0.00422 0.00366 -0.00334 0.02861 0.00113 147 3PX 0.00030 0.00268 -0.00128 -0.01957 0.00337 148 3PY 0.00364 0.00043 -0.00053 0.00580 -0.00006 149 3PZ -0.00396 0.00078 -0.00292 0.02265 0.00257 150 4XX -0.00015 -0.00053 0.00014 -0.00227 0.00049 151 4YY -0.00012 -0.00012 0.00013 -0.00077 0.00021 152 4ZZ 0.00024 0.00020 0.00017 0.00155 -0.00044 153 4XY 0.00011 0.00003 0.00031 -0.00151 0.00008 154 4XZ 0.00016 -0.00029 0.00019 -0.00150 0.00022 155 4YZ 0.00036 0.00003 0.00053 -0.00179 -0.00002 156 20 H 1S 0.00244 0.00160 -0.00230 0.01192 -0.00234 157 2S 0.00938 0.00222 -0.00036 -0.02025 -0.00634 158 21 H 1S -0.00087 -0.00099 0.00045 -0.00892 0.00193 159 2S -0.00136 -0.00074 0.00025 -0.03010 0.00611 160 22 O 1S -0.00012 0.00034 -0.00021 -0.00091 0.00027 161 2S -0.00177 0.00025 -0.00066 0.00068 0.00111 162 2PX -0.00149 -0.00112 0.00233 -0.02195 0.00000 163 2PY 0.00433 -0.00055 0.00149 -0.00690 0.00365 164 2PZ 0.00111 -0.00240 0.00417 -0.03223 0.00287 165 3S 0.00882 -0.00484 0.00595 0.01291 -0.00737 166 3PX 0.00127 -0.00171 0.00402 -0.02120 -0.00010 167 3PY 0.00082 0.00120 -0.00028 -0.01450 0.00540 168 3PZ -0.00263 -0.00279 0.00377 -0.03608 0.00411 169 4XX 0.00015 0.00056 -0.00029 0.00166 0.00010 170 4YY -0.00091 0.00027 -0.00029 0.00077 0.00043 171 4ZZ -0.00062 0.00046 -0.00017 -0.00328 0.00100 172 4XY -0.00020 0.00007 -0.00010 0.00054 0.00006 173 4XZ 0.00043 0.00002 0.00004 -0.00066 0.00003 174 4YZ -0.00005 0.00015 0.00002 0.00030 -0.00002 175 23 O 1S -0.00071 -0.00040 0.00200 -0.00489 -0.00056 176 2S 0.00248 0.00128 -0.00313 0.01313 0.00159 177 2PX -0.00150 0.00145 -0.01407 0.02666 0.00201 178 2PY 0.00290 0.00064 0.00137 0.00379 -0.00521 179 2PZ -0.00918 -0.00076 -0.01552 0.01284 0.00611 180 3S -0.00195 -0.00103 -0.01030 0.02307 0.00009 181 3PX -0.00369 0.00039 -0.01018 0.01760 0.00162 182 3PY 0.00168 0.00000 -0.00125 0.01020 -0.00464 183 3PZ -0.00507 -0.00082 -0.00899 0.00596 0.00456 184 4XX -0.00014 0.00012 -0.00036 -0.00019 0.00038 185 4YY 0.00026 -0.00014 0.00039 0.00185 -0.00006 186 4ZZ 0.00029 -0.00027 0.00128 -0.00068 -0.00004 187 4XY -0.00023 0.00006 -0.00070 0.00058 0.00022 188 4XZ -0.00029 -0.00015 0.00023 -0.00269 0.00003 189 4YZ -0.00011 0.00001 -0.00071 0.00168 0.00014 86 87 88 89 90 86 2PZ 0.39764 87 3S 0.04595 0.24258 88 3PX 0.04471 0.00217 0.15159 89 3PY 0.00027 0.00677 -0.01688 0.05596 90 3PZ 0.12397 0.02022 0.04902 -0.01026 0.06049 91 4XX 0.00345 -0.00820 0.00108 -0.00054 0.00025 92 4YY 0.00405 -0.00263 0.00106 0.00293 0.00081 93 4ZZ -0.00213 -0.00057 -0.00318 -0.00274 -0.00107 94 4XY 0.00883 0.00482 0.00137 0.00036 0.00252 95 4XZ -0.00535 -0.00661 -0.00143 0.00264 -0.00247 96 4YZ -0.01344 -0.00580 0.00390 -0.00027 -0.00193 97 10 H 1S 0.19835 0.11577 -0.04010 -0.03900 0.05655 98 2S 0.18444 0.05405 -0.03438 -0.02735 0.04066 99 11 H 1S 0.02588 -0.05311 0.00106 0.00118 0.01394 100 2S 0.04320 -0.04919 0.00729 0.00799 0.01956 101 12 H 1S -0.00159 0.05301 -0.00006 0.03214 0.00200 102 2S -0.01110 0.05812 -0.00487 0.04574 -0.00257 103 13 C 1S -0.00885 0.00498 0.00819 -0.00493 -0.00282 104 2S 0.02327 -0.00999 -0.01796 0.00983 0.00390 105 2PX -0.04205 -0.01023 -0.01468 -0.01903 0.00186 106 2PY -0.00453 -0.01174 0.00638 0.00540 0.00909 107 2PZ 0.03204 -0.03447 -0.02451 0.03375 0.01132 108 3S 0.02503 0.01481 -0.05348 0.01982 -0.01199 109 3PX -0.04153 -0.00859 -0.01248 -0.00465 -0.00426 110 3PY -0.01213 0.00718 0.01458 0.00666 0.00406 111 3PZ 0.02263 -0.00785 -0.00631 0.01510 0.00471 112 4XX -0.00254 -0.00105 -0.00469 0.00162 -0.00118 113 4YY 0.00324 -0.00246 -0.00025 0.00015 0.00103 114 4ZZ -0.00403 0.00364 0.00504 -0.00307 -0.00062 115 4XY 0.00299 0.00146 0.00170 0.00118 0.00004 116 4XZ 0.00343 -0.00118 -0.00144 -0.00020 0.00109 117 4YZ -0.00226 0.00087 -0.00046 -0.00139 -0.00100 118 14 H 1S -0.01180 -0.01728 -0.03147 0.00171 0.00128 119 2S -0.00880 -0.01791 -0.02121 -0.00007 0.00601 120 15 H 1S -0.01847 0.02424 0.01830 -0.02399 -0.00801 121 2S -0.02826 0.02857 0.04465 -0.03126 -0.00485 122 16 C 1S -0.00234 0.01248 0.00587 0.00317 -0.00123 123 2S 0.00174 -0.02236 -0.01418 -0.00523 0.00108 124 2PX 0.00417 0.06964 0.03362 0.01422 -0.01596 125 2PY -0.02806 0.01791 -0.01176 -0.00790 -0.01684 126 2PZ -0.00448 -0.03528 -0.01573 -0.02162 -0.00139 127 3S 0.01169 -0.05641 -0.02648 -0.02062 0.00191 128 3PX 0.00363 0.03815 0.01490 0.01106 -0.00909 129 3PY -0.02894 0.01496 -0.02085 0.00082 -0.01718 130 3PZ -0.00124 -0.01625 -0.00657 -0.01148 -0.00087 131 4XX 0.00014 -0.00087 0.00170 -0.00214 0.00057 132 4YY -0.00001 0.00088 -0.00174 0.00177 -0.00001 133 4ZZ -0.00041 0.00216 -0.00006 0.00069 -0.00135 134 4XY 0.00102 0.00154 0.00141 0.00023 -0.00084 135 4XZ 0.00071 0.00247 0.00138 0.00079 0.00025 136 4YZ -0.00102 0.00070 0.00015 -0.00128 -0.00051 137 17 H 1S 0.00057 0.02436 0.01614 -0.00458 -0.00856 138 2S 0.01034 0.02284 0.03610 -0.00883 0.00293 139 18 H 1S -0.00085 0.01453 -0.00264 0.01178 -0.00439 140 2S 0.00529 0.02242 0.00205 0.01605 -0.00480 141 19 C 1S -0.00101 0.00277 -0.00433 -0.00069 -0.00204 142 2S 0.00301 0.00068 0.01183 -0.00023 0.00371 143 2PX -0.00085 0.00108 0.00796 -0.00118 0.00209 144 2PY 0.00269 -0.00606 -0.00037 -0.00191 0.00275 145 2PZ 0.00021 -0.01423 0.01195 0.00312 0.00435 146 3S 0.00506 0.00048 0.02297 -0.00015 0.00798 147 3PX -0.00693 0.00185 -0.01384 0.00184 -0.00743 148 3PY -0.00040 -0.00592 0.00266 -0.00149 0.00331 149 3PZ 0.00027 0.00157 0.01127 0.00231 -0.00136 150 4XX -0.00053 0.00201 -0.00222 0.00028 -0.00179 151 4YY -0.00049 0.00062 -0.00089 0.00002 -0.00067 152 4ZZ 0.00020 -0.00253 0.00198 -0.00022 0.00197 153 4XY -0.00085 -0.00127 -0.00106 -0.00020 -0.00001 154 4XZ -0.00060 0.00016 -0.00128 0.00017 -0.00073 155 4YZ -0.00096 -0.00150 -0.00111 -0.00004 0.00054 156 20 H 1S 0.00199 -0.01361 0.01159 0.00063 0.00848 157 2S 0.00003 -0.02221 -0.00689 -0.00108 0.00879 158 21 H 1S -0.00135 0.00664 -0.00961 0.00132 -0.00673 159 2S -0.01030 0.01055 -0.02843 0.00405 -0.01850 160 22 O 1S -0.00033 -0.00424 -0.00108 -0.00031 0.00230 161 2S 0.00168 0.01273 0.00207 0.00219 -0.00609 162 2PX -0.01265 0.00865 -0.01948 0.00153 -0.01627 163 2PY -0.00151 -0.00445 -0.00549 0.00350 0.00193 164 2PZ -0.01570 -0.00475 -0.03473 -0.00102 -0.01224 165 3S -0.00362 0.01455 0.00491 -0.00038 -0.00581 166 3PX -0.01616 0.00544 -0.02062 0.00182 -0.01437 167 3PY -0.00368 -0.00483 -0.01012 0.00349 -0.00115 168 3PZ -0.01662 0.00073 -0.03507 0.00225 -0.01578 169 4XX 0.00124 -0.00024 0.00164 -0.00050 0.00095 170 4YY 0.00086 0.00045 0.00083 0.00010 0.00028 171 4ZZ -0.00150 -0.00025 -0.00234 0.00086 -0.00117 172 4XY 0.00052 0.00012 0.00066 0.00007 0.00049 173 4XZ -0.00027 -0.00068 -0.00037 -0.00041 0.00014 174 4YZ 0.00001 0.00011 0.00029 0.00014 -0.00003 175 23 O 1S -0.00286 0.00488 -0.00064 -0.00020 -0.00270 176 2S 0.00446 -0.01363 0.00343 -0.00080 0.00771 177 2PX 0.01631 0.02691 0.01018 0.00304 -0.01109 178 2PY 0.00396 0.00622 0.01011 -0.00194 0.00946 179 2PZ 0.00090 0.05885 -0.00544 0.01074 -0.04169 180 3S 0.02533 -0.01443 0.00854 -0.00021 0.00972 181 3PX 0.01470 0.02283 0.00575 0.00219 -0.01065 182 3PY 0.01007 0.00357 0.01271 -0.00190 0.00951 183 3PZ -0.00415 0.03954 -0.00879 0.00651 -0.03162 184 4XX 0.00001 0.00096 0.00025 0.00032 -0.00011 185 4YY 0.00012 0.00036 0.00165 -0.00017 0.00097 186 4ZZ -0.00170 -0.00041 -0.00065 -0.00041 -0.00026 187 4XY 0.00102 0.00093 0.00017 0.00034 -0.00028 188 4XZ -0.00095 0.00099 -0.00182 0.00046 -0.00109 189 4YZ 0.00027 0.00221 0.00089 0.00028 -0.00113 91 92 93 94 95 91 4XX 0.00073 92 4YY 0.00010 0.00109 93 4ZZ 0.00023 -0.00051 0.00107 94 4XY -0.00014 -0.00010 0.00022 0.00080 95 4XZ 0.00008 0.00031 -0.00015 -0.00004 0.00070 96 4YZ -0.00002 0.00004 -0.00009 -0.00037 0.00036 97 10 H 1S -0.00180 -0.00368 0.00494 0.00646 -0.00806 98 2S 0.00104 -0.00318 0.00543 0.00614 -0.00590 99 11 H 1S -0.00060 0.00792 -0.00349 -0.00138 0.00270 100 2S -0.00026 0.00859 -0.00615 -0.00141 0.00334 101 12 H 1S -0.00044 -0.00130 -0.00064 -0.00023 0.00039 102 2S -0.00116 -0.00118 -0.00077 0.00037 0.00097 103 13 C 1S -0.00098 0.00075 -0.00098 0.00015 0.00102 104 2S 0.00167 -0.00154 0.00150 -0.00019 -0.00218 105 2PX -0.00169 0.00303 -0.00433 0.00106 0.00556 106 2PY -0.00110 0.00117 -0.00113 0.00139 0.00178 107 2PZ 0.00327 -0.00264 0.00325 -0.00069 -0.00449 108 3S 0.00211 -0.00428 0.00294 0.00066 -0.00315 109 3PX -0.00127 0.00170 -0.00205 0.00010 0.00319 110 3PY -0.00098 -0.00023 0.00019 0.00123 0.00096 111 3PZ 0.00182 -0.00134 0.00089 -0.00027 -0.00235 112 4XX -0.00005 -0.00020 0.00045 0.00022 0.00019 113 4YY 0.00005 0.00035 -0.00027 -0.00008 0.00009 114 4ZZ -0.00008 -0.00006 -0.00024 -0.00024 -0.00016 115 4XY 0.00004 0.00010 0.00004 -0.00007 -0.00014 116 4XZ 0.00001 0.00022 -0.00019 0.00017 0.00031 117 4YZ -0.00012 -0.00005 -0.00001 0.00005 0.00016 118 14 H 1S 0.00027 -0.00011 0.00012 0.00102 0.00165 119 2S -0.00046 -0.00014 0.00121 0.00241 0.00262 120 15 H 1S -0.00105 0.00028 -0.00148 -0.00073 0.00071 121 2S -0.00112 0.00046 -0.00273 -0.00154 0.00032 122 16 C 1S -0.00038 -0.00018 0.00013 0.00024 0.00007 123 2S 0.00064 0.00035 -0.00028 -0.00063 -0.00011 124 2PX -0.00049 0.00026 -0.00024 -0.00068 -0.00010 125 2PY 0.00010 -0.00182 0.00126 -0.00109 -0.00049 126 2PZ 0.00080 -0.00076 0.00007 -0.00084 -0.00046 127 3S 0.00192 0.00215 -0.00218 -0.00313 -0.00074 128 3PX -0.00037 0.00049 -0.00051 -0.00052 -0.00013 129 3PY 0.00003 -0.00219 0.00157 -0.00088 -0.00068 130 3PZ 0.00042 -0.00025 -0.00027 -0.00014 -0.00024 131 4XX 0.00006 0.00001 -0.00004 -0.00036 -0.00004 132 4YY 0.00000 -0.00009 0.00002 0.00003 0.00000 133 4ZZ -0.00008 0.00003 0.00008 0.00036 0.00002 134 4XY 0.00004 -0.00007 0.00015 -0.00005 -0.00017 135 4XZ 0.00001 -0.00005 0.00000 -0.00013 0.00000 136 4YZ -0.00007 0.00002 -0.00008 0.00005 0.00012 137 17 H 1S 0.00035 -0.00027 0.00003 -0.00188 -0.00066 138 2S 0.00026 -0.00052 0.00047 -0.00176 -0.00072 139 18 H 1S -0.00018 0.00010 0.00058 0.00104 -0.00002 140 2S -0.00045 -0.00011 0.00103 0.00296 0.00001 141 19 C 1S -0.00038 -0.00006 -0.00010 -0.00008 -0.00019 142 2S 0.00033 -0.00015 0.00010 0.00037 0.00028 143 2PX 0.00051 -0.00003 0.00044 0.00010 0.00026 144 2PY -0.00012 -0.00019 -0.00025 -0.00010 -0.00022 145 2PZ 0.00119 -0.00013 -0.00055 0.00020 0.00000 146 3S 0.00015 -0.00003 0.00026 0.00081 0.00058 147 3PX 0.00028 -0.00006 -0.00010 -0.00066 0.00011 148 3PY 0.00009 0.00013 -0.00030 -0.00045 -0.00012 149 3PZ 0.00068 -0.00010 -0.00121 0.00029 -0.00011 150 4XX 0.00003 -0.00003 -0.00015 -0.00008 0.00000 151 4YY -0.00006 -0.00001 -0.00005 -0.00001 -0.00001 152 4ZZ 0.00000 0.00005 0.00020 0.00005 0.00001 153 4XY -0.00009 -0.00001 0.00010 0.00011 0.00000 154 4XZ -0.00001 -0.00002 -0.00004 -0.00004 -0.00001 155 4YZ -0.00006 0.00003 0.00014 0.00012 0.00002 156 20 H 1S 0.00064 -0.00002 0.00050 0.00026 0.00018 157 2S 0.00021 0.00001 0.00171 -0.00035 0.00007 158 21 H 1S -0.00012 -0.00009 -0.00067 -0.00028 -0.00013 159 2S 0.00017 -0.00015 -0.00148 -0.00111 -0.00035 160 22 O 1S 0.00013 0.00004 -0.00003 -0.00032 0.00006 161 2S -0.00050 -0.00016 0.00010 0.00082 -0.00002 162 2PX 0.00013 -0.00062 -0.00002 0.00151 -0.00016 163 2PY -0.00004 0.00048 -0.00048 -0.00011 -0.00004 164 2PZ -0.00022 -0.00039 -0.00145 0.00079 -0.00029 165 3S -0.00068 -0.00061 -0.00024 0.00105 -0.00055 166 3PX -0.00007 -0.00052 -0.00007 0.00101 -0.00023 167 3PY -0.00005 0.00050 -0.00032 -0.00031 0.00013 168 3PZ -0.00020 -0.00024 -0.00109 0.00054 -0.00033 169 4XX -0.00001 0.00000 0.00000 0.00000 0.00004 170 4YY 0.00000 0.00000 0.00004 0.00007 0.00005 171 4ZZ -0.00001 0.00003 0.00004 0.00001 0.00003 172 4XY -0.00002 0.00002 0.00003 -0.00002 0.00000 173 4XZ 0.00001 0.00002 -0.00002 -0.00011 0.00000 174 4YZ 0.00001 0.00004 0.00000 -0.00010 -0.00003 175 23 O 1S -0.00013 0.00023 0.00055 0.00003 0.00001 176 2S 0.00054 -0.00026 -0.00102 -0.00016 0.00007 177 2PX 0.00269 -0.00052 -0.00373 -0.00199 0.00001 178 2PY 0.00040 0.00072 0.00118 0.00006 0.00039 179 2PZ 0.00202 -0.00105 -0.00490 -0.00231 0.00007 180 3S 0.00095 -0.00009 -0.00206 0.00026 -0.00072 181 3PX 0.00203 -0.00013 -0.00316 -0.00175 -0.00043 182 3PY 0.00038 0.00055 0.00072 0.00042 0.00019 183 3PZ 0.00158 -0.00049 -0.00412 -0.00240 -0.00030 184 4XX -0.00003 -0.00010 0.00012 0.00014 0.00015 185 4YY 0.00001 0.00006 0.00005 -0.00002 0.00002 186 4ZZ -0.00001 0.00004 -0.00003 -0.00017 -0.00011 187 4XY 0.00013 -0.00002 -0.00013 -0.00006 0.00002 188 4XZ -0.00007 -0.00004 0.00007 0.00003 0.00006 189 4YZ 0.00008 -0.00008 -0.00014 -0.00004 0.00004 96 97 98 99 100 96 4YZ 0.00133 97 10 H 1S -0.01185 0.21712 98 2S -0.01139 0.17545 0.16461 99 11 H 1S 0.00524 -0.02240 -0.02605 0.21686 100 2S 0.00307 -0.02783 -0.03239 0.17350 0.16206 101 12 H 1S 0.00182 -0.00981 -0.01845 0.00169 -0.00081 102 2S 0.00228 -0.01989 -0.02672 -0.00081 -0.00315 103 13 C 1S 0.00091 -0.00688 -0.00894 0.01152 0.01434 104 2S -0.00193 0.01533 0.02093 -0.02258 -0.02536 105 2PX 0.00337 -0.02584 -0.04972 0.02739 0.05563 106 2PY 0.00224 -0.01081 -0.01662 0.03146 0.05926 107 2PZ -0.00243 0.02148 0.04422 -0.01829 -0.03454 108 3S -0.00361 0.03827 0.04555 -0.06954 -0.06725 109 3PX 0.00272 -0.02539 -0.03706 0.02406 0.03288 110 3PY 0.00219 -0.01220 -0.01473 0.00883 0.01663 111 3PZ -0.00141 0.01193 0.02299 -0.01575 -0.01998 112 4XX -0.00001 0.00078 0.00152 -0.00126 -0.00309 113 4YY 0.00004 0.00002 -0.00021 0.00663 0.00729 114 4ZZ 0.00019 -0.00214 -0.00335 -0.00219 -0.00200 115 4XY -0.00004 0.00057 0.00143 0.00399 0.00167 116 4XZ -0.00009 0.00086 0.00014 0.00081 0.00266 117 4YZ 0.00002 -0.00056 -0.00137 -0.00280 -0.00135 118 14 H 1S 0.00019 0.00058 -0.00369 -0.00885 -0.00448 119 2S 0.00062 0.00186 -0.00148 -0.00641 -0.00406 120 15 H 1S 0.00061 -0.00943 -0.02114 -0.01340 -0.00888 121 2S 0.00189 -0.02253 -0.03593 -0.01172 -0.00381 122 16 C 1S -0.00013 -0.00066 0.00020 -0.00751 -0.00960 123 2S 0.00062 0.00088 -0.00143 0.01490 0.01944 124 2PX -0.00126 -0.00228 0.00432 -0.00381 -0.01756 125 2PY -0.00002 -0.00122 -0.00128 -0.03613 -0.05993 126 2PZ 0.00076 0.00113 -0.00463 0.00229 0.01227 127 3S 0.00090 0.00359 -0.00102 0.04961 0.05421 128 3PX -0.00146 -0.00132 0.00278 -0.00015 -0.00509 129 3PY 0.00000 0.00027 0.00077 -0.03677 -0.04908 130 3PZ 0.00076 0.00003 -0.00365 0.00309 0.00667 131 4XX -0.00012 -0.00007 -0.00046 -0.00025 0.00000 132 4YY 0.00009 -0.00009 -0.00040 -0.00015 0.00024 133 4ZZ -0.00009 0.00074 0.00169 -0.00080 -0.00219 134 4XY -0.00022 0.00095 0.00211 -0.00173 -0.00267 135 4XZ 0.00008 -0.00032 -0.00053 -0.00024 -0.00082 136 4YZ 0.00017 -0.00057 -0.00147 0.00101 0.00140 137 17 H 1S -0.00074 -0.00043 0.00116 -0.00591 -0.01372 138 2S -0.00086 0.00039 0.00181 -0.01302 -0.01918 139 18 H 1S -0.00067 0.00330 0.00942 -0.00678 -0.01827 140 2S -0.00108 0.00729 0.01689 -0.01312 -0.02668 141 19 C 1S -0.00006 0.00109 -0.00020 -0.00014 0.00090 142 2S 0.00022 -0.00249 -0.00066 -0.00015 -0.00368 143 2PX 0.00010 -0.00172 -0.00001 0.00140 -0.00457 144 2PY -0.00022 0.00091 0.00045 -0.00181 0.00569 145 2PZ 0.00046 -0.00614 0.00086 0.00151 0.00599 146 3S 0.00051 -0.00642 -0.00421 0.00087 -0.00302 147 3PX -0.00032 0.00008 0.00029 0.00032 -0.00193 148 3PY 0.00010 -0.00237 -0.00363 0.00126 0.00295 149 3PZ 0.00055 -0.00787 -0.00396 0.00044 0.00367 150 4XX -0.00003 0.00009 -0.00015 -0.00039 -0.00030 151 4YY -0.00001 -0.00008 -0.00012 0.00007 0.00037 152 4ZZ 0.00000 0.00009 0.00025 0.00020 -0.00002 153 4XY 0.00005 0.00018 -0.00011 0.00008 0.00004 154 4XZ -0.00002 0.00010 0.00016 -0.00024 0.00013 155 4YZ 0.00005 0.00030 -0.00036 0.00044 -0.00071 156 20 H 1S 0.00016 -0.00145 0.00246 0.00088 0.00089 157 2S -0.00057 0.00836 0.00939 -0.00006 -0.00077 158 21 H 1S -0.00012 0.00055 -0.00088 -0.00156 0.00010 159 2S -0.00039 -0.00008 -0.00139 -0.00163 0.00147 160 22 O 1S -0.00017 -0.00029 -0.00071 0.00048 0.00100 161 2S 0.00023 0.00087 0.00249 -0.00140 -0.00282 162 2PX 0.00106 0.00077 -0.00151 -0.00154 -0.01114 163 2PY 0.00002 0.00021 -0.00289 0.00488 0.00105 164 2PZ 0.00063 0.00065 -0.00918 0.00587 0.00048 165 3S 0.00136 -0.00106 -0.00194 -0.00321 -0.00368 166 3PX 0.00104 -0.00077 -0.00369 -0.00077 -0.00834 167 3PY -0.00028 0.00022 -0.00167 0.00495 0.00213 168 3PZ 0.00033 0.00131 -0.00508 0.00480 -0.00029 169 4XX -0.00002 -0.00002 -0.00014 -0.00019 0.00000 170 4YY -0.00002 0.00003 0.00026 -0.00005 -0.00007 171 4ZZ -0.00005 -0.00007 0.00029 0.00001 -0.00017 172 4XY -0.00006 0.00013 0.00024 -0.00016 -0.00006 173 4XZ -0.00004 -0.00003 -0.00029 0.00006 0.00017 174 4YZ -0.00002 -0.00011 0.00011 0.00012 0.00046 175 23 O 1S 0.00002 0.00100 -0.00012 0.00148 -0.00442 176 2S 0.00012 -0.00348 -0.00177 -0.00291 0.00950 177 2PX -0.00045 -0.00792 -0.00153 -0.00806 0.00302 178 2PY -0.00013 0.00322 -0.00433 0.00418 -0.01899 179 2PZ -0.00004 -0.01464 0.00105 -0.00406 0.00747 180 3S -0.00075 0.00281 0.00881 -0.00641 0.01510 181 3PX -0.00077 -0.00389 0.00123 -0.00601 0.00297 182 3PY -0.00010 0.00348 -0.00082 0.00280 -0.01217 183 3PZ -0.00005 -0.01203 -0.00267 -0.00081 0.00935 184 4XX 0.00005 -0.00013 0.00015 -0.00067 -0.00085 185 4YY 0.00006 -0.00035 -0.00091 0.00099 -0.00059 186 4ZZ -0.00002 -0.00020 -0.00062 0.00020 0.00019 187 4XY -0.00005 -0.00006 0.00020 -0.00043 -0.00007 188 4XZ -0.00001 0.00037 0.00043 0.00029 -0.00010 189 4YZ 0.00002 -0.00071 0.00005 -0.00070 -0.00024 101 102 103 104 105 101 12 H 1S 0.21686 102 2S 0.17350 0.16207 103 13 C 1S -0.00751 -0.00960 2.05114 104 2S 0.01490 0.01944 -0.05361 0.30652 105 2PX -0.00384 -0.01760 -0.00133 0.00037 0.39666 106 2PY 0.03613 0.05990 0.00127 0.00120 -0.00231 107 2PZ 0.00233 0.01233 0.00062 0.00120 0.00648 108 3S 0.04961 0.05420 -0.19023 0.28650 -0.03192 109 3PX -0.00017 -0.00511 0.00148 0.00353 0.18778 110 3PY 0.03676 0.04907 -0.00041 -0.00368 -0.00914 111 3PZ 0.00313 0.00672 0.00094 -0.00436 -0.00085 112 4XX -0.00025 0.00000 -0.01674 -0.00252 0.00970 113 4YY -0.00015 0.00024 -0.01539 -0.00534 -0.00102 114 4ZZ -0.00080 -0.00220 -0.01741 -0.00107 -0.00429 115 4XY 0.00174 0.00267 0.00109 -0.00207 -0.01297 116 4XZ -0.00023 -0.00082 -0.00077 0.00193 0.01516 117 4YZ -0.00101 -0.00139 -0.00087 0.00158 -0.00096 118 14 H 1S -0.00591 -0.01371 -0.05153 0.10010 0.23317 119 2S -0.01303 -0.01916 -0.00653 0.02099 0.21101 120 15 H 1S -0.00677 -0.01828 -0.05206 0.10035 -0.02447 121 2S -0.01311 -0.02669 -0.00589 0.02010 -0.02790 122 16 C 1S 0.01151 0.01433 0.01053 -0.02062 0.00378 123 2S -0.02257 -0.02535 -0.02062 0.03299 -0.00837 124 2PX 0.02742 0.05565 0.00374 -0.00828 0.00602 125 2PY -0.03141 -0.05917 0.06331 -0.13056 0.00157 126 2PZ -0.01831 -0.03456 -0.00214 0.00445 -0.00589 127 3S -0.06953 -0.06724 0.00746 0.01143 -0.00872 128 3PX 0.02406 0.03287 0.00181 -0.00684 -0.00927 129 3PY -0.00879 -0.01657 0.01267 -0.03970 -0.01800 130 3PZ -0.01574 -0.01997 -0.00169 0.00498 0.00156 131 4XX -0.00125 -0.00309 0.00223 -0.00518 0.00024 132 4YY 0.00662 0.00729 -0.00706 0.01217 0.00035 133 4ZZ -0.00218 -0.00200 0.00202 -0.00493 0.00073 134 4XY -0.00399 -0.00169 0.00025 -0.00025 -0.01113 135 4XZ 0.00081 0.00265 0.00007 -0.00026 -0.00052 136 4YZ 0.00280 0.00136 -0.00015 0.00013 -0.00061 137 17 H 1S -0.00886 -0.00449 0.00852 -0.02103 -0.02096 138 2S -0.00642 -0.00408 0.01135 -0.02444 -0.02962 139 18 H 1S -0.01340 -0.00888 0.00779 -0.01967 0.00478 140 2S -0.01171 -0.00380 0.00888 -0.01988 0.01569 141 19 C 1S -0.00015 0.00090 -0.00050 0.00072 -0.00123 142 2S -0.00015 -0.00369 0.00124 -0.00252 0.00340 143 2PX 0.00140 -0.00457 0.00154 -0.00266 0.00328 144 2PY 0.00182 -0.00570 -0.00171 0.00228 -0.00572 145 2PZ 0.00151 0.00600 -0.00016 0.00005 -0.00195 146 3S 0.00087 -0.00302 0.00261 -0.00512 0.00895 147 3PX 0.00032 -0.00193 -0.00080 0.00209 -0.00120 148 3PY -0.00126 -0.00296 -0.00059 0.00136 -0.00487 149 3PZ 0.00043 0.00366 -0.00061 0.00082 -0.00361 150 4XX -0.00039 -0.00030 -0.00037 0.00088 -0.00103 151 4YY 0.00007 0.00037 0.00012 -0.00037 0.00039 152 4ZZ 0.00020 -0.00002 0.00018 -0.00042 0.00069 153 4XY -0.00008 -0.00004 -0.00010 -0.00010 0.00034 154 4XZ -0.00024 0.00013 -0.00004 -0.00002 0.00008 155 4YZ -0.00044 0.00071 0.00000 0.00018 0.00017 156 20 H 1S 0.00088 0.00089 0.00091 -0.00183 0.00230 157 2S -0.00005 -0.00075 0.00033 -0.00042 0.00176 158 21 H 1S -0.00156 0.00010 -0.00161 0.00346 -0.00432 159 2S -0.00164 0.00145 -0.00380 0.00821 -0.01104 160 22 O 1S 0.00148 -0.00443 0.00001 0.00064 -0.00034 161 2S -0.00292 0.00952 0.00015 -0.00146 0.00140 162 2PX -0.00809 0.00297 -0.00445 0.00827 -0.00957 163 2PY -0.00418 0.01903 0.00088 0.00101 0.00093 164 2PZ -0.00407 0.00748 -0.00384 0.00808 -0.00852 165 3S -0.00643 0.01513 -0.00038 -0.00485 0.00351 166 3PX -0.00603 0.00293 -0.00404 0.00661 -0.00787 167 3PY -0.00281 0.01219 0.00054 0.00140 0.00138 168 3PZ -0.00082 0.00936 -0.00406 0.00893 -0.00969 169 4XX -0.00067 -0.00086 0.00023 -0.00036 0.00052 170 4YY 0.00099 -0.00059 0.00008 0.00001 0.00017 171 4ZZ 0.00020 0.00019 -0.00005 0.00035 -0.00016 172 4XY 0.00043 0.00007 0.00014 -0.00018 0.00023 173 4XZ 0.00029 -0.00010 0.00001 0.00003 0.00002 174 4YZ 0.00070 0.00024 0.00000 -0.00002 -0.00014 175 23 O 1S 0.00048 0.00100 0.00064 -0.00193 0.00414 176 2S -0.00140 -0.00282 -0.00176 0.00365 -0.00772 177 2PX -0.00153 -0.01118 -0.00403 0.01288 -0.01996 178 2PY -0.00490 -0.00106 0.00155 0.00305 0.00016 179 2PZ 0.00588 0.00046 -0.00059 -0.00016 -0.00691 180 3S -0.00321 -0.00367 -0.00204 0.01350 -0.03284 181 3PX -0.00076 -0.00837 -0.00294 0.01177 -0.02030 182 3PY -0.00496 -0.00214 0.00148 0.00235 -0.00209 183 3PZ 0.00480 -0.00030 -0.00117 0.00057 -0.00402 184 4XX -0.00019 0.00000 0.00011 -0.00083 0.00175 185 4YY -0.00005 -0.00007 -0.00011 -0.00040 0.00054 186 4ZZ 0.00001 -0.00017 -0.00029 -0.00036 0.00021 187 4XY 0.00016 0.00006 -0.00011 0.00077 -0.00099 188 4XZ 0.00006 0.00017 -0.00009 -0.00010 0.00046 189 4YZ -0.00012 -0.00046 0.00007 -0.00040 0.00031 106 107 108 109 110 106 2PY 0.38322 107 2PZ 0.00315 0.39949 108 3S 0.00216 0.02233 0.32367 109 3PX -0.00202 0.00482 -0.01634 0.09296 110 3PY 0.17346 -0.00026 0.00064 -0.00427 0.08647 111 3PZ 0.00159 0.17747 0.01081 -0.00154 -0.00037 112 4XX -0.00854 0.01359 -0.00064 0.00504 -0.00320 113 4YY 0.01551 0.00047 -0.00522 -0.00065 0.00595 114 4ZZ -0.01054 -0.01670 -0.00056 -0.00222 -0.00452 115 4XY 0.00021 -0.00087 -0.00178 -0.00630 0.00085 116 4XZ -0.00018 -0.00316 0.00069 0.00693 -0.00062 117 4YZ -0.00022 -0.01424 0.00149 -0.00055 -0.00014 118 14 H 1S -0.08009 0.09888 0.08408 0.11315 -0.04154 119 2S -0.06614 0.08873 0.00469 0.10197 -0.03099 120 15 H 1S -0.08963 -0.25009 0.08369 -0.01209 -0.04101 121 2S -0.07891 -0.23142 0.00271 -0.01553 -0.03521 122 16 C 1S -0.06330 -0.00220 0.00746 0.00181 -0.01266 123 2S 0.13055 0.00458 0.01143 -0.00686 0.03968 124 2PX -0.00134 -0.00588 -0.00862 -0.00930 0.01810 125 2PY -0.31634 -0.00005 -0.12498 -0.00023 -0.14595 126 2PZ -0.00026 0.00474 0.00614 -0.00198 -0.00880 127 3S 0.12497 0.00622 -0.01704 -0.00593 0.02500 128 3PX 0.00033 -0.00196 -0.00592 -0.01047 0.00891 129 3PY -0.14597 0.00867 -0.02503 -0.00887 -0.06562 130 3PZ -0.00368 -0.00564 0.00727 0.00133 -0.00600 131 4XX -0.00784 -0.00090 -0.00731 -0.00033 -0.00388 132 4YY 0.00836 0.00007 0.01379 0.00054 0.00456 133 4ZZ -0.00793 0.00002 -0.00396 0.00035 -0.00349 134 4XY 0.00019 -0.00059 -0.00016 -0.00577 0.00040 135 4XZ 0.00091 0.00006 -0.00043 -0.00071 0.00122 136 4YZ -0.00021 -0.01138 0.00057 -0.00027 0.00012 137 17 H 1S -0.02620 -0.01112 -0.03281 -0.01853 -0.01113 138 2S -0.05048 -0.02459 -0.04050 -0.02197 -0.01664 139 18 H 1S -0.02940 0.02207 -0.02397 0.00126 -0.01644 140 2S -0.05579 0.03784 -0.01490 0.00736 -0.02244 141 19 C 1S -0.00126 0.00031 0.00435 -0.00141 -0.00143 142 2S 0.00219 -0.00056 -0.01041 0.00228 0.00414 143 2PX 0.00234 0.00016 -0.01859 0.00182 0.00674 144 2PY -0.00213 -0.00242 0.01405 -0.00666 -0.00264 145 2PZ -0.00043 -0.00434 -0.00164 -0.00139 0.00024 146 3S 0.00823 -0.00377 -0.01773 0.00458 0.00902 147 3PX 0.00161 0.00483 0.00292 -0.00020 0.00047 148 3PY -0.00139 -0.00302 -0.00094 -0.00136 -0.00281 149 3PZ 0.00064 -0.00274 0.00633 -0.00203 -0.00048 150 4XX -0.00025 0.00042 0.00335 -0.00019 -0.00089 151 4YY -0.00001 0.00033 0.00023 -0.00023 -0.00006 152 4ZZ -0.00003 -0.00072 -0.00326 0.00055 0.00064 153 4XY 0.00018 0.00018 0.00169 -0.00040 0.00054 154 4XZ -0.00025 0.00028 0.00121 -0.00014 -0.00047 155 4YZ 0.00019 -0.00010 -0.00112 0.00082 0.00025 156 20 H 1S 0.00000 -0.00341 -0.01356 0.00161 0.00300 157 2S -0.00445 0.00077 -0.01440 0.00154 -0.00016 158 21 H 1S -0.00059 0.00196 0.01713 -0.00138 -0.00454 159 2S -0.00185 0.00602 0.03348 -0.00439 -0.00890 160 22 O 1S -0.00026 -0.00049 -0.00425 0.00121 -0.00172 161 2S 0.00007 0.00058 0.01043 -0.00321 0.00463 162 2PX 0.00576 0.00505 0.04153 -0.00466 0.00573 163 2PY -0.00276 -0.00171 -0.01334 0.00930 -0.00786 164 2PZ 0.00255 0.00622 0.03609 -0.00166 -0.00518 165 3S 0.00364 0.00457 0.01262 -0.00273 0.00555 166 3PX 0.00663 0.00574 0.03322 -0.00317 0.00438 167 3PY -0.00181 -0.00081 -0.00879 0.00709 -0.00597 168 3PZ 0.00195 0.00540 0.03578 -0.00264 -0.00394 169 4XX -0.00043 -0.00041 -0.00100 0.00015 -0.00019 170 4YY 0.00004 -0.00027 0.00005 -0.00019 0.00057 171 4ZZ -0.00031 -0.00001 0.00059 0.00019 -0.00031 172 4XY -0.00004 -0.00008 -0.00158 0.00022 -0.00009 173 4XZ -0.00011 0.00004 -0.00062 0.00010 -0.00026 174 4YZ 0.00004 -0.00014 -0.00032 -0.00014 0.00003 175 23 O 1S 0.00136 0.00133 -0.00161 0.00119 0.00393 176 2S -0.00301 -0.00112 -0.00384 0.00056 -0.00851 177 2PX -0.00289 -0.00122 0.02132 -0.00140 -0.01611 178 2PY 0.00234 -0.00320 -0.04256 0.01661 0.00365 179 2PZ 0.00119 0.00936 0.04301 -0.01318 -0.00756 180 3S -0.00842 -0.01486 0.01905 -0.01655 -0.01504 181 3PX -0.00157 -0.00387 0.02114 -0.00600 -0.01187 182 3PY 0.00060 -0.00347 -0.02861 0.00979 0.00185 183 3PZ 0.00125 0.00925 0.03290 -0.00797 -0.00799 184 4XX 0.00010 0.00099 -0.00092 0.00107 0.00032 185 4YY 0.00023 0.00054 -0.00336 0.00111 0.00052 186 4ZZ -0.00014 0.00100 -0.00053 -0.00004 -0.00003 187 4XY -0.00041 -0.00011 0.00078 0.00007 -0.00081 188 4XZ 0.00006 0.00004 0.00109 -0.00001 0.00009 189 4YZ -0.00002 0.00041 0.00068 -0.00032 -0.00006 111 112 113 114 115 111 3PZ 0.08271 112 4XX 0.00536 0.00153 113 4YY 0.00046 -0.00038 0.00127 114 4ZZ -0.00690 -0.00058 -0.00033 0.00155 115 4XY -0.00022 -0.00036 0.00020 0.00014 0.00088 116 4XZ -0.00156 0.00030 -0.00004 -0.00018 -0.00052 117 4YZ -0.00661 -0.00044 -0.00014 0.00057 -0.00002 118 14 H 1S 0.03862 0.01138 -0.00572 -0.00523 -0.00927 119 2S 0.03302 0.01197 -0.00453 -0.00596 -0.00842 120 15 H 1S -0.11152 -0.00846 -0.00539 0.01400 0.00040 121 2S -0.09961 -0.00909 -0.00364 0.01435 0.00121 122 16 C 1S -0.00171 0.00223 -0.00706 0.00202 -0.00024 123 2S 0.00502 -0.00519 0.01217 -0.00493 0.00023 124 2PX 0.00160 0.00021 0.00037 0.00073 0.01113 125 2PY 0.00355 0.00784 -0.00836 0.00793 0.00021 126 2PZ -0.00563 -0.00089 0.00005 0.00005 0.00059 127 3S 0.00729 -0.00732 0.01379 -0.00395 0.00015 128 3PX 0.00135 -0.00034 0.00055 0.00035 0.00577 129 3PY 0.00594 0.00388 -0.00456 0.00349 0.00041 130 3PZ -0.00517 -0.00074 -0.00021 0.00062 0.00005 131 4XX -0.00074 0.00007 -0.00014 0.00032 0.00029 132 4YY -0.00019 -0.00014 -0.00008 -0.00021 -0.00009 133 4ZZ 0.00061 0.00032 -0.00021 0.00015 -0.00014 134 4XY -0.00005 -0.00030 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 -0.00304 -0.00128 0.00263 0.00141 0.00739 138 2S -0.01157 -0.00073 -0.00057 0.00308 0.00693 139 18 H 1S 0.01653 0.00176 0.00199 -0.00106 -0.00105 140 2S 0.02269 0.00410 -0.00144 -0.00103 -0.00160 141 19 C 1S 0.00028 -0.00013 -0.00003 0.00000 -0.00003 142 2S -0.00004 0.00034 -0.00015 -0.00003 0.00002 143 2PX -0.00224 0.00069 -0.00023 -0.00040 -0.00002 144 2PY -0.00127 -0.00076 -0.00011 0.00028 0.00032 145 2PZ -0.00602 -0.00068 -0.00005 0.00037 0.00006 146 3S -0.00191 0.00058 -0.00022 -0.00026 0.00003 147 3PX 0.00334 0.00017 0.00021 -0.00035 0.00000 148 3PY -0.00266 -0.00069 0.00012 0.00055 0.00032 149 3PZ 0.00137 -0.00120 0.00021 0.00100 0.00006 150 4XX 0.00137 -0.00018 0.00010 0.00015 0.00000 151 4YY 0.00035 0.00006 -0.00003 -0.00004 0.00000 152 4ZZ -0.00178 0.00012 -0.00006 -0.00010 0.00000 153 4XY -0.00047 0.00009 -0.00005 -0.00012 -0.00003 154 4XZ 0.00038 0.00001 -0.00001 0.00000 0.00000 155 4YZ -0.00108 0.00013 -0.00003 -0.00009 -0.00001 156 20 H 1S -0.00781 0.00035 -0.00029 -0.00032 0.00000 157 2S -0.01051 0.00134 -0.00047 -0.00133 -0.00007 158 21 H 1S 0.00618 -0.00076 0.00041 0.00057 0.00003 159 2S 0.01144 -0.00152 0.00085 0.00091 0.00005 160 22 O 1S -0.00038 -0.00011 0.00001 0.00008 0.00018 161 2S 0.00061 0.00040 -0.00012 -0.00030 -0.00041 162 2PX 0.00653 -0.00057 0.00045 0.00016 -0.00040 163 2PY -0.00618 0.00000 0.00020 0.00044 0.00005 164 2PZ 0.00342 -0.00092 0.00033 0.00053 0.00015 165 3S 0.00330 0.00014 0.00006 -0.00011 -0.00126 166 3PX 0.00567 -0.00048 0.00042 0.00002 -0.00041 167 3PY -0.00458 0.00011 0.00023 0.00010 0.00009 168 3PZ 0.00401 -0.00081 0.00033 0.00037 0.00027 169 4XX -0.00023 0.00003 -0.00003 0.00003 0.00002 170 4YY 0.00006 0.00004 -0.00003 -0.00004 0.00001 171 4ZZ -0.00016 0.00007 -0.00003 -0.00006 0.00002 172 4XY -0.00011 0.00005 -0.00003 -0.00003 0.00003 173 4XZ -0.00008 -0.00002 0.00001 0.00001 0.00002 174 4YZ 0.00001 -0.00005 0.00004 0.00002 0.00000 175 23 O 1S 0.00018 0.00050 -0.00002 -0.00035 -0.00018 176 2S -0.00042 -0.00096 0.00017 0.00085 0.00032 177 2PX 0.02097 -0.00466 0.00196 0.00403 0.00041 178 2PY -0.00733 0.00042 0.00047 0.00049 -0.00003 179 2PZ 0.03868 -0.00284 0.00139 0.00260 0.00014 180 3S -0.00409 -0.00305 0.00000 0.00217 0.00120 181 3PX 0.01547 -0.00405 0.00153 0.00324 0.00049 182 3PY -0.00515 0.00008 0.00027 0.00050 0.00005 183 3PZ 0.02937 -0.00276 0.00145 0.00224 0.00003 184 4XX 0.00081 0.00026 -0.00006 -0.00013 -0.00006 185 4YY -0.00018 0.00005 0.00004 0.00001 0.00000 186 4ZZ 0.00022 -0.00003 0.00002 0.00000 -0.00001 187 4XY 0.00057 -0.00018 0.00007 0.00016 0.00002 188 4XZ 0.00006 0.00012 -0.00002 -0.00009 -0.00001 189 4YZ 0.00144 -0.00002 0.00000 0.00006 -0.00001 116 117 118 119 120 116 4XZ 0.00075 117 4YZ 0.00012 0.00092 118 14 H 1S 0.00900 -0.00337 0.21404 119 2S 0.00805 -0.00345 0.17436 0.16536 120 15 H 1S 0.00149 0.01016 -0.02492 -0.05040 0.21600 121 2S 0.00023 0.00935 -0.05567 -0.06343 0.17997 122 16 C 1S 0.00007 0.00014 0.00853 0.01136 0.00778 123 2S -0.00026 -0.00011 -0.02103 -0.02445 -0.01967 124 2PX -0.00051 0.00061 -0.02097 -0.02965 0.00476 125 2PY -0.00091 -0.00024 0.02620 0.05048 0.02938 126 2PZ 0.00006 0.01138 -0.01109 -0.02452 0.02210 127 3S -0.00043 -0.00056 -0.03285 -0.04057 -0.02393 128 3PX -0.00070 0.00027 -0.01852 -0.02195 0.00124 129 3PY -0.00122 0.00011 0.01112 0.01664 0.01644 130 3PZ 0.00024 0.00525 -0.00304 -0.01157 0.01655 131 4XX -0.00001 0.00040 -0.00127 -0.00071 0.00176 132 4YY 0.00009 0.00006 0.00262 -0.00058 0.00198 133 4ZZ -0.00002 -0.00049 0.00140 0.00307 -0.00105 134 4XY -0.00045 0.00010 -0.00739 -0.00693 0.00105 135 4XZ -0.00004 -0.00008 -0.00126 -0.00134 -0.00032 136 4YZ 0.00008 0.00081 -0.00335 -0.00364 0.00799 137 17 H 1S -0.00125 0.00336 -0.03163 -0.03405 0.01649 138 2S -0.00134 0.00364 -0.03405 -0.03094 0.02913 139 18 H 1S -0.00032 -0.00799 0.01646 0.02910 -0.02861 140 2S 0.00009 -0.00790 0.03361 0.04537 -0.03352 141 19 C 1S -0.00014 -0.00001 -0.00031 -0.00120 0.00032 142 2S 0.00021 0.00010 0.00105 0.00378 -0.00085 143 2PX 0.00037 0.00021 0.00242 0.00918 -0.00206 144 2PY -0.00044 0.00010 -0.00420 -0.00611 0.00340 145 2PZ -0.00027 0.00000 -0.00261 -0.00021 0.00260 146 3S 0.00046 0.00017 0.00206 0.00800 -0.00175 147 3PX 0.00005 0.00003 0.00077 -0.00139 -0.00238 148 3PY -0.00031 0.00010 -0.00463 -0.00671 0.00355 149 3PZ -0.00041 -0.00023 -0.00496 -0.00879 0.00360 150 4XX -0.00008 -0.00004 -0.00070 -0.00269 0.00046 151 4YY 0.00004 -0.00002 0.00027 0.00044 -0.00031 152 4ZZ 0.00004 0.00006 0.00052 0.00215 -0.00010 153 4XY 0.00000 0.00001 0.00055 0.00105 -0.00047 154 4XZ -0.00001 -0.00001 0.00009 -0.00028 -0.00007 155 4YZ 0.00004 0.00003 0.00047 0.00082 -0.00027 156 20 H 1S 0.00013 0.00025 0.00147 0.00858 -0.00002 157 2S 0.00033 0.00046 0.00573 0.01583 -0.00306 158 21 H 1S -0.00036 -0.00021 -0.00315 -0.01202 0.00167 159 2S -0.00075 -0.00040 -0.00622 -0.02294 0.00248 160 22 O 1S 0.00001 0.00005 -0.00077 -0.00186 0.00075 161 2S 0.00003 0.00003 0.00248 0.00570 -0.00153 162 2PX -0.00074 -0.00015 -0.00215 -0.01262 -0.00108 163 2PY 0.00021 -0.00010 -0.00012 -0.00372 0.00119 164 2PZ -0.00043 -0.00048 -0.00372 -0.02049 -0.00062 165 3S -0.00011 -0.00072 0.00388 0.00792 -0.00568 166 3PX -0.00065 -0.00030 -0.00164 -0.01031 -0.00257 167 3PY 0.00022 -0.00002 0.00063 -0.00249 0.00037 168 3PZ -0.00050 -0.00030 -0.00385 -0.01888 0.00011 169 4XX 0.00003 0.00004 0.00007 0.00020 0.00032 170 4YY 0.00002 0.00005 0.00014 0.00048 0.00012 171 4ZZ 0.00000 0.00005 0.00022 0.00009 0.00004 172 4XY 0.00003 0.00001 0.00010 0.00051 -0.00003 173 4XZ 0.00001 -0.00001 -0.00007 -0.00021 0.00008 174 4YZ -0.00002 -0.00001 -0.00022 -0.00011 0.00010 175 23 O 1S 0.00015 0.00006 0.00273 0.00418 -0.00244 176 2S -0.00024 -0.00018 -0.00508 -0.00822 0.00415 177 2PX -0.00146 -0.00063 -0.02055 -0.05011 0.01493 178 2PY 0.00040 0.00048 -0.00017 -0.00078 0.00162 179 2PZ -0.00075 -0.00133 -0.01207 -0.03543 0.00401 180 3S -0.00098 0.00017 -0.02107 -0.02806 0.01953 181 3PX -0.00119 -0.00036 -0.01922 -0.04218 0.01454 182 3PY 0.00023 0.00031 -0.00157 -0.00168 0.00239 183 3PZ -0.00070 -0.00117 -0.00951 -0.03073 0.00248 184 4XX 0.00008 -0.00002 0.00136 0.00184 -0.00118 185 4YY 0.00002 -0.00002 0.00023 0.00045 -0.00057 186 4ZZ -0.00003 -0.00004 0.00012 0.00006 -0.00054 187 4XY -0.00005 -0.00002 -0.00079 -0.00202 0.00069 188 4XZ 0.00001 0.00001 0.00048 0.00064 -0.00032 189 4YZ 0.00000 -0.00003 -0.00005 -0.00039 -0.00005 121 122 123 124 125 121 2S 0.17432 122 16 C 1S 0.00888 2.05115 123 2S -0.01987 -0.05361 0.30652 124 2PX 0.01568 -0.00133 0.00037 0.39665 125 2PY 0.05576 -0.00128 -0.00120 0.00232 0.38323 126 2PZ 0.03790 0.00062 0.00120 0.00649 -0.00316 127 3S -0.01483 -0.19024 0.28653 -0.03196 -0.00219 128 3PX 0.00734 0.00149 0.00353 0.18779 0.00202 129 3PY 0.02244 0.00041 0.00369 0.00914 0.17347 130 3PZ 0.02273 0.00094 -0.00435 -0.00084 -0.00158 131 4XX 0.00410 -0.01674 -0.00252 0.00966 0.00854 132 4YY -0.00145 -0.01539 -0.00534 -0.00100 -0.01551 133 4ZZ -0.00101 -0.01741 -0.00107 -0.00428 0.01055 134 4XY 0.00161 -0.00110 0.00207 0.01297 0.00024 135 4XZ 0.00009 -0.00077 0.00193 0.01518 0.00019 136 4YZ 0.00790 0.00087 -0.00158 0.00098 -0.00026 137 17 H 1S 0.03365 -0.05153 0.10010 0.23307 0.08017 138 2S 0.04540 -0.00653 0.02099 0.21092 0.06620 139 18 H 1S -0.03352 -0.05206 0.10035 -0.02441 0.08985 140 2S -0.04024 -0.00589 0.02010 -0.02784 0.07911 141 19 C 1S -0.00049 -0.00050 0.00072 -0.00123 0.00126 142 2S 0.00186 0.00125 -0.00252 0.00340 -0.00218 143 2PX 0.00050 0.00154 -0.00266 0.00328 -0.00234 144 2PY 0.00101 0.00171 -0.00228 0.00573 -0.00214 145 2PZ -0.00021 -0.00016 0.00005 -0.00195 0.00044 146 3S 0.00226 0.00261 -0.00512 0.00897 -0.00822 147 3PX -0.00191 -0.00080 0.00210 -0.00120 -0.00162 148 3PY 0.00314 0.00059 -0.00136 0.00487 -0.00139 149 3PZ 0.00554 -0.00061 0.00082 -0.00361 -0.00064 150 4XX 0.00071 -0.00037 0.00088 -0.00103 0.00025 151 4YY -0.00007 0.00012 -0.00037 0.00039 0.00001 152 4ZZ -0.00079 0.00018 -0.00042 0.00069 0.00003 153 4XY -0.00118 0.00010 0.00010 -0.00034 0.00019 154 4XZ -0.00011 -0.00004 -0.00002 0.00008 0.00025 155 4YZ -0.00106 0.00000 -0.00018 -0.00017 0.00019 156 20 H 1S -0.00284 0.00091 -0.00183 0.00231 0.00000 157 2S -0.01090 0.00033 -0.00042 0.00177 0.00445 158 21 H 1S 0.00239 -0.00162 0.00346 -0.00433 0.00059 159 2S 0.00287 -0.00381 0.00822 -0.01106 0.00184 160 22 O 1S 0.00087 0.00064 -0.00193 0.00414 -0.00136 161 2S -0.00203 -0.00176 0.00366 -0.00773 0.00301 162 2PX -0.00527 -0.00404 0.01289 -0.02000 0.00290 163 2PY -0.00151 -0.00155 -0.00305 -0.00016 0.00235 164 2PZ -0.00528 -0.00060 -0.00016 -0.00692 -0.00119 165 3S -0.00446 -0.00204 0.01351 -0.03289 0.00843 166 3PX -0.00619 -0.00295 0.01178 -0.02034 0.00157 167 3PY -0.00246 -0.00148 -0.00235 0.00210 0.00060 168 3PZ -0.00475 -0.00117 0.00057 -0.00404 -0.00125 169 4XX 0.00058 0.00011 -0.00083 0.00175 -0.00010 170 4YY 0.00022 -0.00011 -0.00040 0.00054 -0.00023 171 4ZZ -0.00048 -0.00029 -0.00036 0.00021 0.00013 172 4XY 0.00012 0.00011 -0.00077 0.00099 -0.00042 173 4XZ 0.00015 -0.00009 -0.00010 0.00046 -0.00006 174 4YZ 0.00020 -0.00007 0.00040 -0.00031 -0.00002 175 23 O 1S -0.00140 0.00002 0.00064 -0.00034 0.00026 176 2S 0.00217 0.00015 -0.00146 0.00140 -0.00007 177 2PX 0.02742 -0.00446 0.00828 -0.00960 -0.00577 178 2PY 0.00404 -0.00088 -0.00102 -0.00093 -0.00275 179 2PZ 0.02763 -0.00386 0.00809 -0.00854 -0.00257 180 3S 0.01452 -0.00038 -0.00485 0.00351 -0.00365 181 3PX 0.02441 -0.00405 0.00662 -0.00789 -0.00665 182 3PY 0.00418 -0.00054 -0.00140 -0.00137 -0.00180 183 3PZ 0.02002 -0.00407 0.00893 -0.00971 -0.00196 184 4XX -0.00093 0.00023 -0.00036 0.00052 0.00043 185 4YY -0.00010 0.00008 0.00001 0.00017 -0.00004 186 4ZZ -0.00031 -0.00005 0.00035 -0.00016 0.00031 187 4XY 0.00094 -0.00014 0.00018 -0.00023 -0.00004 188 4XZ -0.00061 0.00001 0.00003 0.00002 0.00011 189 4YZ 0.00100 0.00000 0.00002 0.00014 0.00004 126 127 128 129 130 126 2PZ 0.39949 127 3S 0.02232 0.32381 128 3PX 0.00484 -0.01638 0.09297 129 3PY 0.00028 -0.00064 0.00427 0.08648 130 3PZ 0.17746 0.01083 -0.00153 0.00038 0.08271 131 4XX 0.01360 -0.00065 0.00503 0.00320 0.00536 132 4YY 0.00043 -0.00522 -0.00064 -0.00595 0.00044 133 4ZZ -0.01667 -0.00056 -0.00222 0.00452 -0.00689 134 4XY 0.00088 0.00178 0.00630 0.00086 0.00023 135 4XZ -0.00314 0.00069 0.00694 0.00062 -0.00155 136 4YZ 0.01425 -0.00149 0.00056 -0.00016 0.00661 137 17 H 1S 0.09908 0.08407 0.11311 0.04159 0.03871 138 2S 0.08889 0.00463 0.10195 0.03104 0.03309 139 18 H 1S -0.25002 0.08370 -0.01208 0.04110 -0.11149 140 2S -0.23136 0.00271 -0.01551 0.03528 -0.09958 141 19 C 1S 0.00031 0.00436 -0.00141 0.00143 0.00029 142 2S -0.00057 -0.01042 0.00229 -0.00414 -0.00005 143 2PX 0.00015 -0.01861 0.00184 -0.00675 -0.00226 144 2PY 0.00242 -0.01406 0.00668 -0.00265 0.00128 145 2PZ -0.00434 -0.00167 -0.00138 -0.00023 -0.00602 146 3S -0.00379 -0.01777 0.00460 -0.00902 -0.00192 147 3PX 0.00483 0.00294 -0.00020 -0.00048 0.00334 148 3PY 0.00302 0.00094 0.00137 -0.00281 0.00265 149 3PZ -0.00273 0.00637 -0.00205 0.00047 0.00139 150 4XX 0.00042 0.00337 -0.00019 0.00089 0.00137 151 4YY 0.00033 0.00022 -0.00023 0.00006 0.00035 152 4ZZ -0.00072 -0.00328 0.00056 -0.00063 -0.00178 153 4XY -0.00018 -0.00169 0.00040 0.00054 0.00047 154 4XZ 0.00028 0.00121 -0.00015 0.00047 0.00038 155 4YZ 0.00010 0.00112 -0.00082 0.00025 0.00109 156 20 H 1S -0.00341 -0.01362 0.00164 -0.00299 -0.00783 157 2S 0.00077 -0.01449 0.00159 0.00018 -0.01054 158 21 H 1S 0.00197 0.01719 -0.00141 0.00453 0.00620 159 2S 0.00603 0.03360 -0.00444 0.00888 0.01148 160 22 O 1S 0.00133 -0.00161 0.00120 -0.00393 0.00017 161 2S -0.00111 -0.00382 0.00054 0.00852 -0.00040 162 2PX -0.00120 0.02147 -0.00150 0.01608 0.02104 163 2PY 0.00320 0.04254 -0.01662 0.00365 0.00730 164 2PZ 0.00939 0.04324 -0.01330 0.00751 0.03875 165 3S -0.01485 0.01908 -0.01660 0.01505 -0.00408 166 3PX -0.00385 0.02126 -0.00608 0.01185 0.01552 167 3PY 0.00346 0.02861 -0.00979 0.00186 0.00513 168 3PZ 0.00928 0.03308 -0.00806 0.00796 0.02943 169 4XX 0.00099 -0.00092 0.00107 -0.00032 0.00081 170 4YY 0.00054 -0.00337 0.00111 -0.00052 -0.00018 171 4ZZ 0.00100 -0.00053 -0.00004 0.00003 0.00022 172 4XY 0.00011 -0.00079 -0.00006 -0.00081 -0.00057 173 4XZ 0.00004 0.00109 -0.00001 -0.00009 0.00006 174 4YZ -0.00041 -0.00068 0.00033 -0.00005 -0.00145 175 23 O 1S -0.00049 -0.00425 0.00121 0.00172 -0.00038 176 2S 0.00058 0.01043 -0.00321 -0.00463 0.00061 177 2PX 0.00505 0.04165 -0.00472 -0.00577 0.00656 178 2PY 0.00170 0.01332 -0.00930 -0.00789 0.00618 179 2PZ 0.00624 0.03627 -0.00175 0.00515 0.00346 180 3S 0.00458 0.01265 -0.00275 -0.00555 0.00331 181 3PX 0.00575 0.03332 -0.00322 -0.00440 0.00570 182 3PY 0.00081 0.00878 -0.00709 -0.00599 0.00458 183 3PZ 0.00541 0.03593 -0.00271 0.00391 0.00405 184 4XX -0.00041 -0.00100 0.00015 0.00019 -0.00023 185 4YY -0.00027 0.00005 -0.00019 -0.00057 0.00005 186 4ZZ -0.00001 0.00059 0.00019 0.00031 -0.00016 187 4XY 0.00008 0.00158 -0.00022 -0.00009 0.00012 188 4XZ 0.00004 -0.00062 0.00010 0.00026 -0.00008 189 4YZ 0.00014 0.00032 0.00014 0.00002 -0.00001 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 -0.00018 0.00052 0.00075 136 4YZ 0.00044 0.00014 -0.00057 -0.00002 -0.00012 137 17 H 1S 0.01136 -0.00571 -0.00522 0.00927 0.00901 138 2S 0.01195 -0.00452 -0.00595 0.00842 0.00807 139 18 H 1S -0.00846 -0.00537 0.01399 -0.00040 0.00149 140 2S -0.00909 -0.00363 0.01434 -0.00121 0.00022 141 19 C 1S -0.00013 -0.00003 0.00000 0.00003 -0.00014 142 2S 0.00034 -0.00014 -0.00003 -0.00002 0.00021 143 2PX 0.00069 -0.00023 -0.00040 0.00003 0.00037 144 2PY 0.00076 0.00011 -0.00028 0.00032 0.00044 145 2PZ -0.00068 -0.00005 0.00037 -0.00006 -0.00027 146 3S 0.00058 -0.00022 -0.00026 -0.00003 0.00046 147 3PX 0.00017 0.00021 -0.00035 0.00000 0.00005 148 3PY 0.00069 -0.00012 -0.00055 0.00032 0.00031 149 3PZ -0.00120 0.00021 0.00100 -0.00006 -0.00041 150 4XX -0.00018 0.00010 0.00015 0.00000 -0.00008 151 4YY 0.00006 -0.00003 -0.00004 0.00000 0.00004 152 4ZZ 0.00012 -0.00006 -0.00010 0.00000 0.00004 153 4XY -0.00009 0.00005 0.00012 -0.00003 0.00000 154 4XZ 0.00001 -0.00001 0.00000 0.00000 -0.00001 155 4YZ -0.00013 0.00003 0.00009 -0.00001 -0.00004 156 20 H 1S 0.00035 -0.00029 -0.00032 0.00000 0.00013 157 2S 0.00134 -0.00047 -0.00133 0.00007 0.00033 158 21 H 1S -0.00076 0.00041 0.00057 -0.00003 -0.00036 159 2S -0.00152 0.00085 0.00091 -0.00005 -0.00075 160 22 O 1S 0.00050 -0.00002 -0.00035 0.00018 0.00016 161 2S -0.00096 0.00017 0.00085 -0.00032 -0.00024 162 2PX -0.00466 0.00196 0.00403 -0.00041 -0.00147 163 2PY -0.00041 -0.00047 -0.00049 -0.00003 -0.00040 164 2PZ -0.00284 0.00139 0.00259 -0.00015 -0.00075 165 3S -0.00305 0.00000 0.00216 -0.00120 -0.00099 166 3PX -0.00405 0.00152 0.00324 -0.00049 -0.00119 167 3PY -0.00008 -0.00027 -0.00050 0.00005 -0.00023 168 3PZ -0.00276 0.00145 0.00224 -0.00003 -0.00070 169 4XX 0.00026 -0.00006 -0.00013 0.00006 0.00008 170 4YY 0.00005 0.00004 0.00001 0.00000 0.00002 171 4ZZ -0.00003 0.00002 0.00000 0.00001 -0.00003 172 4XY 0.00018 -0.00007 -0.00016 0.00002 0.00005 173 4XZ 0.00012 -0.00002 -0.00009 0.00001 0.00001 174 4YZ 0.00002 0.00000 -0.00006 -0.00001 0.00000 175 23 O 1S -0.00011 0.00001 0.00008 -0.00018 0.00001 176 2S 0.00039 -0.00012 -0.00030 0.00041 0.00003 177 2PX -0.00058 0.00045 0.00016 0.00040 -0.00074 178 2PY 0.00000 -0.00020 -0.00044 0.00005 -0.00021 179 2PZ -0.00092 0.00033 0.00053 -0.00015 -0.00043 180 3S 0.00014 0.00006 -0.00010 0.00126 -0.00011 181 3PX -0.00048 0.00042 0.00002 0.00041 -0.00065 182 3PY -0.00011 -0.00023 -0.00010 0.00009 -0.00022 183 3PZ -0.00081 0.00033 0.00037 -0.00027 -0.00050 184 4XX 0.00003 -0.00003 0.00003 -0.00002 0.00003 185 4YY 0.00004 -0.00003 -0.00004 -0.00001 0.00002 186 4ZZ 0.00007 -0.00003 -0.00006 -0.00002 0.00000 187 4XY -0.00005 0.00003 0.00003 0.00003 -0.00003 188 4XZ -0.00002 0.00001 0.00001 -0.00002 0.00001 189 4YZ 0.00005 -0.00004 -0.00002 0.00000 0.00002 136 137 138 139 140 136 4YZ 0.00093 137 17 H 1S 0.00338 0.21404 138 2S 0.00347 0.17435 0.16533 139 18 H 1S -0.01018 -0.02492 -0.05039 0.21600 140 2S -0.00937 -0.05566 -0.06339 0.17997 0.17431 141 19 C 1S 0.00001 -0.00031 -0.00120 0.00031 -0.00050 142 2S -0.00010 0.00105 0.00377 -0.00085 0.00187 143 2PX -0.00021 0.00242 0.00918 -0.00206 0.00051 144 2PY 0.00010 0.00420 0.00610 -0.00340 -0.00101 145 2PZ 0.00000 -0.00261 -0.00021 0.00259 -0.00021 146 3S -0.00017 0.00206 0.00799 -0.00174 0.00229 147 3PX -0.00003 0.00078 -0.00138 -0.00238 -0.00192 148 3PY 0.00011 0.00464 0.00672 -0.00355 -0.00315 149 3PZ 0.00023 -0.00496 -0.00879 0.00360 0.00554 150 4XX 0.00004 -0.00070 -0.00269 0.00046 0.00071 151 4YY 0.00002 0.00027 0.00045 -0.00031 -0.00007 152 4ZZ -0.00006 0.00052 0.00215 -0.00010 -0.00079 153 4XY 0.00001 -0.00055 -0.00105 0.00047 0.00118 154 4XZ 0.00001 0.00009 -0.00028 -0.00007 -0.00011 155 4YZ 0.00003 -0.00047 -0.00082 0.00027 0.00106 156 20 H 1S -0.00025 0.00147 0.00858 -0.00001 -0.00284 157 2S -0.00046 0.00574 0.01584 -0.00306 -0.01090 158 21 H 1S 0.00021 -0.00315 -0.01202 0.00166 0.00239 159 2S 0.00040 -0.00621 -0.02294 0.00246 0.00285 160 22 O 1S -0.00006 0.00273 0.00418 -0.00244 -0.00140 161 2S 0.00018 -0.00508 -0.00822 0.00415 0.00216 162 2PX 0.00062 -0.02055 -0.05010 0.01492 0.02741 163 2PY 0.00047 0.00018 0.00081 -0.00162 -0.00407 164 2PZ 0.00132 -0.01206 -0.03539 0.00398 0.02759 165 3S -0.00017 -0.02108 -0.02806 0.01953 0.01450 166 3PX 0.00035 -0.01922 -0.04217 0.01454 0.02440 167 3PY 0.00031 0.00158 0.00170 -0.00239 -0.00420 168 3PZ 0.00117 -0.00949 -0.03070 0.00246 0.01998 169 4XX 0.00002 0.00136 0.00184 -0.00118 -0.00093 170 4YY 0.00002 0.00023 0.00045 -0.00057 -0.00010 171 4ZZ 0.00004 0.00012 0.00006 -0.00054 -0.00031 172 4XY -0.00002 0.00079 0.00202 -0.00069 -0.00094 173 4XZ -0.00001 0.00048 0.00064 -0.00032 -0.00061 174 4YZ -0.00003 0.00005 0.00039 0.00005 -0.00100 175 23 O 1S -0.00005 -0.00077 -0.00185 0.00075 0.00087 176 2S -0.00002 0.00248 0.00569 -0.00153 -0.00203 177 2PX 0.00015 -0.00217 -0.01265 -0.00108 -0.00527 178 2PY -0.00010 0.00012 0.00374 -0.00119 0.00152 179 2PZ 0.00048 -0.00373 -0.02051 -0.00063 -0.00530 180 3S 0.00072 0.00387 0.00789 -0.00568 -0.00446 181 3PX 0.00030 -0.00166 -0.01034 -0.00258 -0.00619 182 3PY -0.00002 -0.00063 0.00250 -0.00037 0.00247 183 3PZ 0.00030 -0.00386 -0.01890 0.00010 -0.00477 184 4XX -0.00004 0.00007 0.00020 0.00032 0.00059 185 4YY -0.00005 0.00014 0.00048 0.00012 0.00022 186 4ZZ -0.00005 0.00022 0.00009 0.00004 -0.00048 187 4XY 0.00001 -0.00010 -0.00051 0.00003 -0.00012 188 4XZ 0.00001 -0.00006 -0.00021 0.00008 0.00015 189 4YZ -0.00001 0.00022 0.00011 -0.00010 -0.00020 141 142 143 144 145 141 19 C 1S 2.05023 142 2S -0.06648 0.34655 143 2PX 0.01632 -0.02966 0.41473 144 2PY 0.00001 -0.00001 0.00001 0.28591 145 2PZ -0.01500 0.02729 0.04767 -0.00007 0.42971 146 3S -0.15429 0.26711 -0.04514 -0.00003 0.04943 147 3PX 0.01016 -0.02412 0.14633 0.00002 0.00509 148 3PY 0.00001 -0.00002 0.00001 0.07634 -0.00003 149 3PZ -0.01131 0.02314 0.00595 -0.00003 0.14561 150 4XX -0.01762 0.00004 -0.02003 0.00000 -0.01312 151 4YY -0.01281 -0.01105 0.01679 0.00003 -0.01465 152 4ZZ -0.01807 0.00086 0.00643 -0.00003 0.02472 153 4XY 0.00000 0.00000 0.00000 0.02129 0.00001 154 4XZ -0.00144 0.00315 -0.01661 0.00001 0.00818 155 4YZ 0.00000 -0.00001 0.00000 -0.01823 -0.00003 156 20 H 1S -0.06158 0.12817 0.05362 -0.00012 0.27249 157 2S -0.01161 0.03518 0.05652 -0.00010 0.22084 158 21 H 1S -0.06067 0.12620 -0.26216 -0.00001 -0.09480 159 2S -0.01209 0.03469 -0.21217 0.00001 -0.09301 160 22 O 1S 0.00261 -0.00063 -0.01590 -0.02588 0.01292 161 2S -0.00453 -0.00086 0.03856 0.06155 -0.03122 162 2PX 0.02557 -0.05157 -0.06543 -0.13434 0.05308 163 2PY 0.05674 -0.12411 -0.15301 -0.21716 0.13217 164 2PZ -0.02100 0.04267 0.05089 0.12541 -0.05163 165 3S 0.02251 -0.05386 0.02856 0.03424 -0.02214 166 3PX 0.00744 -0.01692 -0.04134 -0.05729 0.01453 167 3PY 0.03382 -0.07383 -0.09150 -0.13544 0.07908 168 3PZ -0.00560 0.01233 0.01365 0.06078 -0.04170 169 4XX -0.00005 -0.00053 -0.00976 -0.00190 -0.00019 170 4YY -0.00693 0.01272 0.01187 0.01030 -0.01011 171 4ZZ 0.00036 -0.00089 -0.00029 -0.00133 0.00820 172 4XY -0.00330 0.00620 -0.00237 0.00329 -0.00383 173 4XZ 0.00131 -0.00186 0.00193 -0.00114 -0.00303 174 4YZ 0.00331 -0.00621 -0.00479 -0.00471 -0.00271 175 23 O 1S 0.00261 -0.00062 -0.01590 0.02586 0.01295 176 2S -0.00453 -0.00086 0.03858 -0.06150 -0.03127 177 2PX 0.02559 -0.05160 -0.06553 0.13435 0.05323 178 2PY -0.05670 0.12403 0.15300 -0.21685 -0.13228 179 2PZ -0.02104 0.04276 0.05106 -0.12550 -0.05187 180 3S 0.02251 -0.05386 0.02857 -0.03423 -0.02219 181 3PX 0.00745 -0.01694 -0.04140 0.05731 0.01461 182 3PY -0.03381 0.07380 0.09151 -0.13528 -0.07915 183 3PZ -0.00562 0.01238 0.01375 -0.06083 -0.04183 184 4XX -0.00005 -0.00053 -0.00976 0.00190 -0.00019 185 4YY -0.00692 0.01271 0.01187 -0.01028 -0.01012 186 4ZZ 0.00035 -0.00089 -0.00028 0.00132 0.00821 187 4XY 0.00331 -0.00621 0.00235 0.00329 0.00384 188 4XZ 0.00132 -0.00186 0.00193 0.00114 -0.00303 189 4YZ -0.00332 0.00623 0.00480 -0.00472 0.00269 146 147 148 149 150 146 3S 0.24011 147 3PX -0.02220 0.06032 148 3PY -0.00002 0.00001 0.02914 149 3PZ 0.02104 0.00047 -0.00001 0.06328 150 4XX 0.00142 -0.00470 0.00000 -0.00098 0.00296 151 4YY -0.01308 0.00614 0.00001 -0.00458 -0.00099 152 4ZZ 0.00438 -0.00035 -0.00001 0.00450 -0.00153 153 4XY 0.00000 0.00000 0.00434 0.00000 0.00000 154 4XZ 0.00468 -0.00527 0.00000 0.00362 0.00050 155 4YZ -0.00001 0.00000 -0.00323 0.00000 0.00000 156 20 H 1S 0.11823 0.00186 -0.00004 0.08529 -0.01171 157 2S 0.03948 0.00144 -0.00003 0.05039 -0.01459 158 21 H 1S 0.10664 -0.08850 -0.00001 -0.01261 0.01827 159 2S 0.02616 -0.05999 -0.00001 -0.00541 0.01930 160 22 O 1S 0.02978 0.00352 -0.00249 -0.00285 0.00214 161 2S -0.07506 -0.00817 0.00231 0.00610 -0.00437 162 2PX -0.03357 -0.00164 -0.05728 0.05577 0.02167 163 2PY -0.09770 -0.05594 -0.02414 0.04950 -0.00250 164 2PZ 0.01645 0.05031 0.05837 0.03519 0.00978 165 3S -0.13591 -0.01468 -0.00495 0.01640 -0.00738 166 3PX -0.00999 0.00238 -0.02697 0.03260 0.01471 167 3PY -0.05883 -0.03284 -0.01239 0.02876 -0.00189 168 3PZ -0.00447 0.02926 0.03097 0.02443 0.00895 169 4XX 0.00107 -0.00301 -0.00032 0.00068 0.00085 170 4YY 0.01017 0.00408 0.00128 -0.00379 0.00011 171 4ZZ 0.00093 -0.00004 0.00017 0.00155 -0.00047 172 4XY 0.00478 -0.00168 0.00219 -0.00266 -0.00074 173 4XZ -0.00074 0.00152 0.00025 -0.00126 0.00003 174 4YZ -0.00449 -0.00256 -0.00233 -0.00295 -0.00005 175 23 O 1S 0.02978 0.00351 0.00250 -0.00284 0.00213 176 2S -0.07506 -0.00817 -0.00232 0.00609 -0.00437 177 2PX -0.03360 -0.00166 0.05724 0.05581 0.02167 178 2PY 0.09767 0.05590 -0.02402 -0.04953 0.00251 179 2PZ 0.01651 0.05039 -0.05839 0.03506 0.00979 180 3S -0.13590 -0.01467 0.00494 0.01641 -0.00737 181 3PX -0.01001 0.00237 0.02694 0.03262 0.01471 182 3PY 0.05882 0.03282 -0.01233 -0.02877 0.00190 183 3PZ -0.00445 0.02931 -0.03098 0.02434 0.00896 184 4XX 0.00107 -0.00301 0.00032 0.00068 0.00084 185 4YY 0.01016 0.00407 -0.00128 -0.00379 0.00011 186 4ZZ 0.00093 -0.00003 -0.00018 0.00155 -0.00047 187 4XY -0.00478 0.00168 0.00219 0.00267 0.00074 188 4XZ -0.00074 0.00152 -0.00024 -0.00126 0.00003 189 4YZ 0.00449 0.00257 -0.00233 0.00294 0.00005 151 152 153 154 155 151 4YY 0.00328 152 4ZZ -0.00132 0.00318 153 4XY 0.00000 0.00000 0.00247 154 4XZ -0.00070 -0.00014 0.00000 0.00121 155 4YZ 0.00000 0.00000 -0.00091 0.00000 0.00240 156 20 H 1S -0.01246 0.02017 0.00000 0.00349 -0.00002 157 2S -0.00840 0.02148 0.00000 0.00097 -0.00002 158 21 H 1S -0.01177 -0.01030 0.00000 0.00963 0.00000 159 2S -0.00675 -0.01396 0.00000 0.00801 0.00001 160 22 O 1S -0.00587 0.00222 -0.00402 0.00158 0.00384 161 2S 0.01419 -0.00428 0.00963 -0.00402 -0.00933 162 2PX -0.01438 -0.00557 0.00427 0.00204 0.01705 163 2PY 0.00314 0.00032 -0.02028 0.01238 0.01882 164 2PZ 0.01411 -0.02536 0.01735 0.00418 0.01105 165 3S 0.02248 -0.00806 0.00838 -0.00220 -0.00766 166 3PX -0.00794 -0.00615 0.00546 0.00156 0.01062 167 3PY 0.00235 0.00009 -0.01308 0.00761 0.01209 168 3PZ 0.00884 -0.01828 0.01078 0.00328 0.00924 169 4XX -0.00061 -0.00030 0.00006 0.00045 0.00036 170 4YY -0.00027 0.00001 0.00087 -0.00094 -0.00088 171 4ZZ -0.00041 0.00077 -0.00036 0.00023 0.00007 172 4XY 0.00054 0.00002 -0.00039 0.00021 -0.00048 173 4XZ 0.00027 -0.00034 -0.00016 -0.00001 0.00031 174 4YZ -0.00052 0.00072 -0.00064 -0.00023 -0.00043 175 23 O 1S -0.00586 0.00222 0.00402 0.00158 -0.00385 176 2S 0.01417 -0.00427 -0.00963 -0.00403 0.00935 177 2PX -0.01435 -0.00559 -0.00425 0.00205 -0.01707 178 2PY -0.00319 -0.00027 -0.02026 -0.01241 0.01881 179 2PZ 0.01411 -0.02538 -0.01737 0.00415 -0.01098 180 3S 0.02246 -0.00806 -0.00839 -0.00221 0.00769 181 3PX -0.00793 -0.00616 -0.00545 0.00157 -0.01063 182 3PY -0.00238 -0.00007 -0.01307 -0.00763 0.01209 183 3PZ 0.00884 -0.01828 -0.01079 0.00327 -0.00920 184 4XX -0.00061 -0.00030 -0.00006 0.00045 -0.00036 185 4YY -0.00027 0.00002 -0.00086 -0.00094 0.00088 186 4ZZ -0.00041 0.00077 0.00036 0.00023 -0.00007 187 4XY -0.00054 -0.00002 -0.00039 -0.00021 -0.00048 188 4XZ 0.00027 -0.00034 0.00016 -0.00001 -0.00031 189 4YZ 0.00052 -0.00072 -0.00064 0.00023 -0.00042 156 157 158 159 160 156 20 H 1S 0.22308 157 2S 0.17402 0.17390 158 21 H 1S -0.04515 -0.08008 0.22324 159 2S -0.08157 -0.10413 0.17383 0.16800 160 22 O 1S 0.00882 0.00380 0.01031 0.00524 2.07617 161 2S -0.02026 -0.00804 -0.02485 -0.01381 -0.17852 162 2PX -0.01764 -0.05783 0.06007 0.10764 0.01194 163 2PY 0.01429 0.03377 0.01622 0.03908 -0.03979 164 2PZ -0.07324 -0.14385 0.03285 0.08459 -0.00484 165 3S -0.04229 -0.01941 -0.04234 -0.01283 -0.25025 166 3PX -0.02176 -0.05370 0.04933 0.07992 0.00831 167 3PY 0.00880 0.02171 0.00919 0.02316 -0.02498 168 3PZ -0.06277 -0.10769 0.03364 0.07528 -0.00412 169 4XX -0.00169 -0.00269 0.00641 0.00592 -0.01542 170 4YY 0.00011 -0.00215 -0.00046 -0.00329 -0.01261 171 4ZZ 0.00542 0.00591 -0.00220 -0.00256 -0.01307 172 4XY 0.00048 0.00124 0.00197 -0.00153 -0.00149 173 4XZ -0.00271 -0.00231 -0.00098 -0.00005 0.00386 174 4YZ -0.00172 0.00267 -0.00007 -0.00097 0.00138 175 23 O 1S 0.00882 0.00380 0.01030 0.00523 0.00097 176 2S -0.02026 -0.00804 -0.02485 -0.01381 -0.00182 177 2PX -0.01763 -0.05778 0.06007 0.10765 0.00678 178 2PY -0.01424 -0.03367 -0.01623 -0.03911 0.01024 179 2PZ -0.07323 -0.14381 0.03282 0.08455 -0.00700 180 3S -0.04232 -0.01946 -0.04232 -0.01279 -0.01230 181 3PX -0.02175 -0.05367 0.04934 0.07993 0.00894 182 3PY -0.00877 -0.02165 -0.00920 -0.02319 0.00420 183 3PZ -0.06276 -0.10765 0.03362 0.07525 -0.00790 184 4XX -0.00169 -0.00269 0.00642 0.00592 0.00029 185 4YY 0.00010 -0.00215 -0.00047 -0.00329 0.00035 186 4ZZ 0.00543 0.00591 -0.00220 -0.00256 -0.00011 187 4XY -0.00048 -0.00123 -0.00197 0.00153 0.00085 188 4XZ -0.00271 -0.00230 -0.00099 -0.00005 -0.00016 189 4YZ 0.00172 -0.00268 0.00007 0.00097 -0.00062 161 162 163 164 165 161 2S 0.50326 162 2PX -0.02524 0.62835 163 2PY 0.07416 -0.02426 0.65644 164 2PZ 0.00412 0.14124 0.03804 0.73539 165 3S 0.60139 -0.05335 0.21833 0.05359 0.77284 166 3PX -0.01710 0.38923 -0.03315 0.15998 -0.03274 167 3PY 0.04692 -0.03304 0.42293 0.03398 0.13842 168 3PZ 0.00397 0.14645 0.04280 0.48997 0.04008 169 4XX -0.00223 0.01333 0.00386 0.00315 -0.00367 170 4YY -0.00825 -0.00183 -0.04033 -0.00212 -0.01808 171 4ZZ -0.00727 -0.00441 0.00475 -0.00750 -0.00848 172 4XY 0.00330 -0.02684 0.00749 -0.00425 0.00512 173 4XZ -0.00825 -0.00222 0.00148 0.00755 -0.00798 174 4YZ -0.00283 -0.00383 -0.00271 -0.02912 -0.00456 175 23 O 1S -0.00182 0.00678 -0.01024 -0.00702 -0.01229 176 2S 0.00426 -0.01314 0.02662 0.01230 0.02537 177 2PX -0.01312 -0.01234 0.00269 0.00605 -0.05122 178 2PY -0.02663 -0.00276 0.13340 0.00485 -0.05485 179 2PZ 0.01228 0.00607 -0.00472 0.00048 0.05291 180 3S 0.02538 -0.05116 0.05483 0.05308 0.07892 181 3PX -0.01958 -0.00796 0.00172 -0.00422 -0.04293 182 3PY -0.01141 -0.00446 0.10354 0.00871 -0.02628 183 3PZ 0.01507 0.00036 -0.00112 0.01008 0.04399 184 4XX -0.00037 0.00263 0.00298 -0.00164 -0.00096 185 4YY -0.00113 -0.00076 -0.00222 0.00043 -0.00485 186 4ZZ 0.00041 0.00103 0.00167 -0.00342 0.00054 187 4XY -0.00205 -0.00013 0.00306 0.00019 -0.00296 188 4XZ 0.00058 -0.00079 -0.00312 0.00099 0.00047 189 4YZ 0.00139 -0.00010 -0.00158 0.00051 0.00224 166 167 168 169 170 166 3PX 0.25206 167 3PY -0.03041 0.27429 168 3PZ 0.13863 0.03241 0.33516 169 4XX 0.00774 0.00194 0.00294 0.00095 170 4YY 0.00009 -0.02560 -0.00291 -0.00023 0.00288 171 4ZZ -0.00339 0.00311 -0.00491 0.00003 -0.00016 172 4XY -0.01636 0.00556 -0.00483 -0.00039 -0.00028 173 4XZ -0.00074 0.00127 0.00455 -0.00008 0.00001 174 4YZ -0.00498 -0.00211 -0.01868 -0.00016 0.00011 175 23 O 1S 0.00894 -0.00419 -0.00791 0.00029 0.00035 176 2S -0.01959 0.01140 0.01508 -0.00037 -0.00113 177 2PX -0.00798 0.00443 0.00036 0.00264 -0.00076 178 2PY -0.00177 0.10354 0.00120 -0.00298 0.00222 179 2PZ -0.00424 -0.00859 0.01009 -0.00164 0.00044 180 3S -0.04288 0.02626 0.04411 -0.00096 -0.00484 181 3PX -0.00551 0.00284 -0.00259 0.00128 -0.00003 182 3PY -0.00286 0.07783 0.00411 -0.00161 0.00026 183 3PZ -0.00261 -0.00403 0.01501 -0.00106 -0.00040 184 4XX 0.00128 0.00161 -0.00106 0.00042 -0.00027 185 4YY -0.00004 -0.00026 -0.00040 -0.00027 0.00083 186 4ZZ 0.00050 0.00097 -0.00229 -0.00003 -0.00026 187 4XY -0.00043 0.00232 0.00000 -0.00005 -0.00012 188 4XZ -0.00025 -0.00190 0.00055 -0.00003 0.00015 189 4YZ -0.00057 -0.00135 0.00007 0.00000 0.00012 171 172 173 174 175 171 4ZZ 0.00071 172 4XY 0.00027 0.00152 173 4XZ -0.00008 0.00008 0.00049 174 4YZ 0.00022 -0.00006 -0.00026 0.00141 175 23 O 1S -0.00011 -0.00085 -0.00016 0.00062 2.07617 176 2S 0.00041 0.00205 0.00058 -0.00139 -0.17852 177 2PX 0.00104 0.00014 -0.00079 0.00009 0.01193 178 2PY -0.00167 0.00306 0.00312 -0.00157 0.03980 179 2PZ -0.00342 -0.00019 0.00100 -0.00051 -0.00482 180 3S 0.00053 0.00296 0.00047 -0.00225 -0.25025 181 3PX 0.00051 0.00043 -0.00025 0.00057 0.00831 182 3PY -0.00097 0.00232 0.00190 -0.00135 0.02498 183 3PZ -0.00228 0.00000 0.00056 -0.00007 -0.00412 184 4XX -0.00003 0.00005 -0.00003 0.00000 -0.01542 185 4YY -0.00026 0.00012 0.00015 -0.00012 -0.01261 186 4ZZ 0.00024 -0.00001 -0.00007 0.00006 -0.01308 187 4XY 0.00001 -0.00026 0.00003 0.00012 0.00149 188 4XZ -0.00007 -0.00003 0.00003 -0.00002 0.00386 189 4YZ -0.00006 0.00013 0.00002 -0.00028 -0.00138 176 177 178 179 180 176 2S 0.50327 177 2PX -0.02521 0.62836 178 2PY -0.07418 0.02414 0.65657 179 2PZ 0.00407 0.14123 -0.03805 0.73526 180 3S 0.60138 -0.05328 -0.21837 0.05352 0.77281 181 3PX -0.01710 0.38923 0.03300 0.16001 -0.03270 182 3PY -0.04692 0.03291 0.42304 -0.03395 -0.13844 183 3PZ 0.00395 0.14647 -0.04280 0.48982 0.04004 184 4XX -0.00223 0.01331 -0.00387 0.00315 -0.00367 185 4YY -0.00825 -0.00183 0.04034 -0.00213 -0.01809 186 4ZZ -0.00726 -0.00440 -0.00475 -0.00747 -0.00847 187 4XY -0.00330 0.02684 0.00748 0.00426 -0.00511 188 4XZ -0.00826 -0.00221 -0.00148 0.00754 -0.00798 189 4YZ 0.00283 0.00383 -0.00269 0.02912 0.00456 181 182 183 184 185 181 3PX 0.25205 182 3PY 0.03027 0.27438 183 3PZ 0.13867 -0.03240 0.33503 184 4XX 0.00773 -0.00194 0.00293 0.00095 185 4YY 0.00009 0.02560 -0.00291 -0.00023 0.00288 186 4ZZ -0.00339 -0.00311 -0.00490 0.00003 -0.00016 187 4XY 0.01637 0.00555 0.00483 0.00039 0.00028 188 4XZ -0.00073 -0.00127 0.00454 -0.00008 0.00001 189 4YZ 0.00498 -0.00210 0.01868 0.00016 -0.00011 186 187 188 189 186 4ZZ 0.00071 187 4XY -0.00027 0.00152 188 4XZ -0.00008 -0.00008 0.00048 189 4YZ -0.00022 -0.00006 0.00026 0.00141 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05293 2 2S -0.01378 0.33275 3 2PX 0.00000 0.00000 0.34114 4 2PY 0.00000 0.00000 0.00000 0.42503 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38253 6 3S -0.03309 0.22574 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08946 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06494 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10082 10 4XX -0.00100 -0.00784 0.00000 0.00000 0.00000 11 4YY -0.00140 0.00046 0.00000 0.00000 0.00000 12 4ZZ -0.00111 -0.00521 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 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00021 0.00016 -0.00003 0.00026 18 2PX -0.00001 0.00045 0.00304 0.00046 0.00289 19 2PY 0.00000 0.00007 0.00065 -0.00002 0.00038 20 2PZ 0.00000 0.00024 0.00207 0.00019 0.00123 21 3S 0.00009 -0.00042 0.00080 -0.00006 0.00332 22 3PX 0.00003 0.00022 0.00632 0.00099 0.00876 23 3PY -0.00003 0.00050 0.00133 -0.00007 0.00159 24 3PZ -0.00016 0.00164 0.00766 0.00146 0.00194 25 4XX 0.00000 0.00004 0.00007 0.00004 0.00012 26 4YY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 27 4ZZ 0.00000 0.00001 0.00005 0.00002 -0.00002 28 4XY 0.00000 0.00001 0.00004 0.00000 0.00004 29 4XZ 0.00000 0.00008 0.00022 0.00006 0.00007 30 4YZ 0.00000 0.00001 0.00004 0.00000 0.00002 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 33 2PX 0.00000 -0.00001 0.00000 -0.00002 -0.00001 34 2PY 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 35 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 36 3S 0.00000 -0.00013 0.00010 -0.00016 -0.00011 37 3PX 0.00001 -0.00028 -0.00022 -0.00060 -0.00058 38 3PY 0.00000 -0.00014 0.00046 0.00003 0.00025 39 3PZ 0.00001 -0.00024 -0.00002 -0.00070 0.00000 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 -0.00062 0.00000 -0.00277 0.00000 47 2S -0.00062 0.01362 0.00000 0.04241 0.00000 48 2PX 0.00000 0.00000 0.01277 0.00000 0.00000 49 2PY -0.00277 0.04239 0.00000 0.09860 0.00001 50 2PZ 0.00000 0.00000 0.00000 -0.00001 0.01317 51 3S 0.00036 0.00826 0.00000 0.03482 -0.00001 52 3PX 0.00000 0.00000 0.01836 0.00000 0.00000 53 3PY -0.00001 0.01014 0.00000 0.01762 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00001 0.02090 55 4XX 0.00000 -0.00061 0.00000 -0.00170 0.00000 56 4YY -0.00026 0.00344 0.00000 0.00304 0.00000 57 4ZZ 0.00000 -0.00059 0.00000 -0.00119 0.00000 58 4XY 0.00000 0.00000 0.00181 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 0.00223 61 5 H 1S -0.00238 0.03800 0.00902 0.04465 0.04670 62 2S -0.00168 0.02001 0.00309 0.02487 0.02929 63 6 H 1S 0.00000 -0.00015 -0.00001 -0.00040 0.00000 64 2S 0.00020 -0.00317 -0.00026 -0.00563 -0.00045 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00001 -0.00002 0.00000 -0.00005 67 2PX 0.00000 -0.00002 -0.00001 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 -0.00004 -0.00006 0.00000 -0.00010 70 3S 0.00001 -0.00009 0.00021 0.00000 -0.00007 71 3PX 0.00003 -0.00061 -0.00021 0.00000 -0.00082 72 3PY 0.00000 0.00000 0.00000 0.00016 0.00000 73 3PZ 0.00005 -0.00104 -0.00062 0.00000 -0.00147 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 0.00002 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00003 0.00000 0.00013 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 -0.00003 85 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 86 2PZ 0.00000 -0.00001 -0.00002 0.00000 -0.00003 87 3S 0.00000 -0.00001 -0.00016 -0.00012 -0.00032 88 3PX 0.00001 -0.00032 -0.00020 0.00015 -0.00159 89 3PY 0.00000 -0.00003 -0.00025 0.00002 -0.00061 90 3PZ 0.00002 -0.00034 -0.00100 0.00001 -0.00158 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 0.00002 0.00000 0.00008 0.00001 101 12 H 1S 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 102 2S 0.00002 -0.00037 -0.00091 -0.00095 -0.00047 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 -0.00002 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 -0.00006 -0.00094 0.00007 -0.00011 109 3PX 0.00000 0.00000 -0.00036 -0.00001 -0.00002 110 3PY 0.00000 -0.00001 -0.00006 -0.00003 0.00001 111 3PZ 0.00000 0.00001 0.00008 0.00001 -0.00007 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 0.00002 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00003 0.00009 -0.00002 -0.00002 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00001 -0.00005 0.00000 0.00000 124 2PX 0.00000 -0.00004 -0.00015 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 0.00004 -0.00081 -0.00106 -0.00003 -0.00010 128 3PX 0.00009 -0.00137 -0.00054 -0.00003 -0.00024 129 3PY 0.00000 0.00001 0.00007 -0.00016 0.00000 130 3PZ 0.00001 -0.00007 -0.00002 0.00000 -0.00022 131 4XX 0.00000 0.00000 0.00004 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 0.00003 0.00016 0.00001 0.00002 139 18 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 140 2S 0.00001 -0.00014 -0.00070 0.00000 0.00020 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00011 -0.00027 -0.00014 -0.00004 143 2PX 0.00000 -0.00035 -0.00045 -0.00014 -0.00031 144 2PY 0.00000 -0.00001 -0.00033 0.00000 -0.00019 145 2PZ 0.00000 -0.00018 -0.00037 -0.00010 -0.00004 146 3S 0.00007 -0.00071 -0.00273 -0.00123 -0.00007 147 3PX 0.00020 -0.00240 -0.00054 -0.00080 -0.00217 148 3PY 0.00001 -0.00020 -0.00213 -0.00001 -0.00100 149 3PZ 0.00011 -0.00156 -0.00185 -0.00062 -0.00004 150 4XX 0.00000 0.00004 0.00012 -0.00001 0.00007 151 4YY 0.00000 -0.00001 -0.00005 0.00000 -0.00003 152 4ZZ 0.00000 0.00001 0.00005 -0.00001 0.00001 153 4XY 0.00000 0.00001 0.00001 0.00000 0.00002 154 4XZ 0.00000 0.00000 0.00005 0.00000 0.00002 155 4YZ 0.00000 0.00000 0.00002 0.00000 -0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00002 0.00018 0.00001 0.00017 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00016 0.00074 0.00003 -0.00002 160 22 O 1S 0.00000 -0.00005 -0.00046 -0.00005 -0.00020 161 2S -0.00002 0.00089 0.00862 0.00146 0.00381 162 2PX -0.00023 0.01233 0.02104 0.00673 0.01645 163 2PY -0.00004 0.00222 0.00643 -0.00060 0.00247 164 2PZ -0.00008 0.00346 0.01579 0.00227 0.00094 165 3S 0.00067 -0.00641 0.01284 -0.00336 0.00506 166 3PX -0.00227 0.02482 0.01632 0.00819 0.01788 167 3PY -0.00073 0.00669 0.01005 -0.00375 0.00432 168 3PZ -0.00075 0.00586 0.01637 0.00300 -0.00307 169 4XX -0.00010 0.00141 -0.00071 0.00104 0.00145 170 4YY -0.00001 0.00014 0.00063 0.00000 0.00029 171 4ZZ 0.00000 -0.00004 0.00013 0.00034 -0.00024 172 4XY -0.00008 0.00091 0.00112 0.00017 0.00096 173 4XZ -0.00012 0.00115 0.00076 0.00033 -0.00008 174 4YZ -0.00003 0.00028 0.00099 0.00011 0.00001 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00002 -0.00004 -0.00006 -0.00001 177 2PX 0.00000 -0.00003 0.00006 -0.00013 -0.00004 178 2PY 0.00000 -0.00014 -0.00010 -0.00028 -0.00002 179 2PZ 0.00000 0.00000 -0.00004 -0.00009 0.00001 180 3S -0.00001 -0.00001 -0.00113 0.00107 -0.00069 181 3PX 0.00003 -0.00068 0.00058 -0.00143 -0.00081 182 3PY 0.00010 -0.00301 -0.00164 -0.00332 -0.00028 183 3PZ 0.00000 0.00000 -0.00089 -0.00141 -0.00040 184 4XX 0.00000 0.00000 -0.00001 -0.00004 0.00002 185 4YY 0.00000 -0.00003 -0.00002 -0.00005 0.00002 186 4ZZ 0.00000 0.00000 0.00001 -0.00002 0.00000 187 4XY 0.00000 0.00002 0.00002 0.00010 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 189 4YZ 0.00000 0.00001 0.00001 0.00004 0.00000 6 7 8 9 10 6 3S 0.31745 7 3PX 0.00000 0.09924 8 3PY 0.00000 0.00000 0.05251 9 3PZ 0.00000 0.00000 0.00000 0.10075 10 4XX -0.00580 0.00000 0.00000 0.00000 0.00279 11 4YY 0.00066 0.00000 0.00000 0.00000 -0.00032 12 4ZZ -0.00363 0.00000 0.00000 0.00000 -0.00014 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 0.00020 0.00012 0.00002 0.00000 0.00000 17 2S 0.00029 -0.00169 -0.00074 0.00158 0.00006 18 2PX 0.00460 0.00511 0.00207 0.00947 0.00009 19 2PY 0.00173 0.00186 0.00040 0.00127 0.00004 20 2PZ 0.00043 0.00771 0.00164 0.00119 0.00017 21 3S 0.00511 -0.00093 -0.00038 0.00746 0.00083 22 3PX 0.00666 0.00517 0.00356 0.01396 0.00048 23 3PY 0.00275 0.00187 -0.00003 0.00240 0.00027 24 3PZ 0.00512 0.01335 0.00296 -0.00060 0.00084 25 4XX 0.00023 0.00045 0.00016 0.00034 0.00000 26 4YY -0.00026 -0.00031 0.00000 -0.00010 0.00000 27 4ZZ 0.00013 0.00028 -0.00003 -0.00001 0.00000 28 4XY 0.00005 0.00004 0.00000 0.00008 0.00000 29 4XZ 0.00025 0.00028 0.00010 0.00009 -0.00001 30 4YZ 0.00002 0.00010 -0.00002 0.00001 0.00000 31 3 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 32 2S -0.00045 -0.00034 -0.00026 -0.00050 0.00000 33 2PX -0.00015 -0.00004 0.00007 -0.00014 0.00000 34 2PY -0.00095 -0.00022 -0.00062 -0.00021 0.00000 35 2PZ 0.00006 -0.00046 0.00039 0.00004 0.00000 36 3S -0.00177 0.00011 -0.00123 -0.00072 0.00000 37 3PX -0.00093 -0.00059 0.00116 -0.00158 -0.00002 38 3PY -0.00113 0.00097 -0.00044 0.00065 0.00003 39 3PZ -0.00043 -0.00093 -0.00007 -0.00004 0.00000 40 4XX -0.00001 -0.00002 0.00002 0.00001 0.00000 41 4YY 0.00004 -0.00001 0.00005 -0.00001 0.00000 42 4ZZ 0.00001 0.00007 -0.00006 0.00003 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 44 4XZ 0.00002 0.00004 -0.00003 0.00002 0.00000 45 4YZ 0.00001 0.00001 0.00001 0.00001 0.00000 46 4 C 1S 0.00035 0.00000 -0.00002 0.00000 0.00000 47 2S 0.00827 0.00000 0.01017 0.00000 -0.00061 48 2PX 0.00000 0.01836 0.00000 0.00000 0.00000 49 2PY 0.03480 0.00000 0.01763 0.00001 -0.00170 50 2PZ 0.00001 0.00000 0.00000 0.02089 0.00000 51 3S -0.02541 0.00000 -0.00579 -0.00001 -0.00116 52 3PX 0.00000 0.02338 0.00000 0.00000 0.00000 53 3PY -0.00583 0.00000 0.00146 0.00001 -0.00171 54 3PZ 0.00001 0.00000 -0.00001 0.03145 0.00000 55 4XX -0.00116 0.00000 -0.00171 0.00000 0.00004 56 4YY 0.00356 0.00000 0.00131 0.00000 -0.00003 57 4ZZ -0.00183 0.00000 -0.00069 0.00000 0.00000 58 4XY 0.00000 0.00097 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 0.00110 0.00000 61 5 H 1S 0.05123 0.00403 0.01227 0.02206 -0.00146 62 2S 0.02964 -0.00037 0.00790 0.02379 -0.00269 63 6 H 1S -0.00373 -0.00007 -0.00411 0.00000 0.00000 64 2S -0.01293 -0.00012 -0.00998 -0.00028 0.00026 65 7 C 1S 0.00001 0.00002 0.00000 0.00007 0.00000 66 2S 0.00019 -0.00076 0.00000 -0.00060 0.00000 67 2PX -0.00047 -0.00013 0.00000 -0.00077 0.00000 68 2PY 0.00000 0.00000 -0.00005 0.00000 0.00000 69 2PZ 0.00027 -0.00205 0.00000 -0.00030 0.00000 70 3S 0.00091 0.00102 0.00000 0.00016 -0.00005 71 3PX -0.00256 0.00031 0.00000 -0.00388 0.00002 72 3PY 0.00000 0.00000 -0.00011 0.00000 0.00000 73 3PZ -0.00280 -0.00316 0.00000 -0.00336 -0.00010 74 4XX -0.00001 -0.00001 0.00000 -0.00008 0.00000 75 4YY -0.00004 -0.00004 0.00000 -0.00009 0.00000 76 4ZZ 0.00011 0.00019 0.00000 0.00031 0.00000 77 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 78 4XZ 0.00002 0.00002 0.00000 0.00013 0.00000 79 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 80 8 H 1S -0.00001 0.00004 0.00002 -0.00003 0.00000 81 2S -0.00027 0.00048 0.00021 0.00005 0.00000 82 9 C 1S 0.00001 0.00000 0.00000 0.00001 0.00000 83 2S -0.00029 -0.00001 -0.00018 -0.00034 0.00000 84 2PX -0.00025 -0.00021 0.00040 -0.00111 0.00000 85 2PY -0.00006 -0.00025 0.00006 -0.00014 0.00000 86 2PZ -0.00076 -0.00064 -0.00004 -0.00150 0.00000 87 3S -0.00136 -0.00085 -0.00060 -0.00139 -0.00001 88 3PX -0.00201 0.00035 0.00170 -0.00578 -0.00002 89 3PY -0.00061 -0.00127 0.00008 -0.00166 -0.00001 90 3PZ -0.00297 -0.00404 0.00132 -0.00530 -0.00003 91 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 92 4YY 0.00001 -0.00001 0.00001 0.00001 0.00000 93 4ZZ -0.00001 0.00001 -0.00002 0.00003 0.00000 94 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 95 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 96 4YZ 0.00001 -0.00001 0.00001 0.00002 0.00000 97 10 H 1S 0.00001 0.00000 0.00001 0.00001 0.00000 98 2S 0.00019 -0.00005 0.00018 0.00019 0.00000 99 11 H 1S 0.00003 0.00000 0.00005 -0.00001 0.00000 100 2S 0.00066 0.00005 0.00074 0.00002 0.00000 101 12 H 1S -0.00086 -0.00095 0.00036 -0.00025 0.00000 102 2S -0.00527 -0.00376 0.00076 -0.00183 -0.00006 103 13 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 104 2S -0.00013 -0.00060 0.00004 -0.00005 0.00000 105 2PX -0.00028 -0.00079 -0.00010 -0.00009 0.00000 106 2PY -0.00006 -0.00006 -0.00001 -0.00004 0.00000 107 2PZ 0.00003 0.00007 -0.00002 -0.00005 0.00000 108 3S -0.00163 -0.00559 0.00095 -0.00069 -0.00002 109 3PX -0.00044 -0.00128 -0.00015 -0.00014 0.00002 110 3PY -0.00054 0.00027 -0.00012 -0.00002 0.00001 111 3PZ 0.00018 0.00033 -0.00007 -0.00044 0.00000 112 4XX 0.00000 0.00003 0.00000 0.00001 0.00000 113 4YY 0.00000 -0.00002 0.00001 0.00000 0.00000 114 4ZZ 0.00000 0.00001 -0.00001 0.00000 0.00000 115 4XY -0.00001 0.00001 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00001 0.00000 -0.00001 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 0.00005 0.00033 0.00002 0.00006 0.00000 120 15 H 1S 0.00003 0.00002 -0.00005 -0.00001 0.00000 121 2S 0.00050 0.00094 -0.00070 -0.00016 0.00001 122 16 C 1S 0.00002 0.00006 0.00000 0.00000 0.00000 123 2S -0.00055 -0.00059 -0.00002 -0.00015 0.00000 124 2PX -0.00145 -0.00096 -0.00008 -0.00041 0.00002 125 2PY 0.00001 -0.00001 -0.00007 0.00000 0.00000 126 2PZ -0.00015 -0.00002 -0.00001 -0.00008 0.00000 127 3S -0.00380 -0.00360 -0.00009 -0.00072 0.00000 128 3PX -0.00532 -0.00077 -0.00013 -0.00092 0.00015 129 3PY 0.00012 0.00012 -0.00042 0.00001 0.00000 130 3PZ -0.00036 -0.00003 -0.00001 -0.00082 0.00004 131 4XX 0.00021 0.00051 0.00001 0.00009 0.00000 132 4YY -0.00003 -0.00012 0.00000 -0.00001 0.00000 133 4ZZ -0.00004 -0.00014 0.00000 -0.00001 0.00000 134 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 135 4XZ 0.00001 0.00003 0.00000 -0.00002 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00002 0.00004 0.00001 0.00001 0.00000 138 2S 0.00068 0.00146 0.00014 0.00034 0.00000 139 18 H 1S -0.00053 -0.00048 -0.00017 0.00010 0.00000 140 2S -0.00250 -0.00216 -0.00065 0.00063 -0.00006 141 19 C 1S 0.00005 0.00014 0.00006 0.00000 0.00000 142 2S -0.00066 -0.00172 -0.00084 0.00052 0.00001 143 2PX -0.00286 -0.00160 0.00006 -0.00087 0.00006 144 2PY 0.00053 -0.00191 -0.00080 -0.00085 0.00000 145 2PZ -0.00176 -0.00186 0.00009 0.00002 0.00003 146 3S 0.00153 -0.00475 -0.00240 0.00295 -0.00003 147 3PX -0.00654 0.00006 0.00019 -0.00302 -0.00003 148 3PY 0.00090 -0.00245 -0.00035 -0.00065 -0.00016 149 3PZ -0.00231 -0.00241 -0.00042 -0.00001 0.00040 150 4XX 0.00003 0.00037 0.00001 0.00016 -0.00001 151 4YY -0.00022 -0.00045 0.00006 -0.00027 0.00000 152 4ZZ 0.00019 0.00026 -0.00009 0.00013 0.00001 153 4XY 0.00001 -0.00011 -0.00005 -0.00003 0.00000 154 4XZ -0.00008 0.00001 0.00001 0.00002 0.00001 155 4YZ 0.00001 0.00001 -0.00004 -0.00002 0.00001 156 20 H 1S 0.00020 0.00014 -0.00008 0.00020 0.00000 157 2S 0.00138 0.00097 -0.00027 0.00092 0.00008 158 21 H 1S 0.00008 0.00028 -0.00002 0.00003 0.00000 159 2S -0.00009 0.00331 0.00026 -0.00055 -0.00010 160 22 O 1S 0.00139 0.00022 -0.00029 0.00040 -0.00006 161 2S -0.02084 -0.00404 0.00311 -0.00486 0.00152 162 2PX 0.00472 0.00139 0.00125 0.00397 -0.00065 163 2PY 0.00325 -0.00022 0.00484 0.00029 0.00109 164 2PZ 0.00457 0.00770 0.00089 -0.00148 0.00374 165 3S -0.06870 -0.00668 0.00313 -0.01216 0.00241 166 3PX 0.00391 -0.00057 0.00098 0.00299 -0.00155 167 3PY 0.00894 -0.00057 0.01228 0.00080 0.00167 168 3PZ 0.01096 0.00932 0.00178 -0.00776 0.00591 169 4XX 0.00215 -0.00106 0.00054 0.00115 -0.00006 170 4YY 0.00076 -0.00001 -0.00025 0.00026 0.00011 171 4ZZ 0.00050 0.00104 0.00009 -0.00044 -0.00001 172 4XY 0.00024 0.00002 0.00018 0.00008 -0.00003 173 4XZ 0.00034 0.00002 0.00002 0.00014 0.00004 174 4YZ 0.00011 0.00019 0.00008 0.00001 0.00015 175 23 O 1S -0.00013 0.00002 -0.00014 -0.00001 0.00000 176 2S 0.00201 -0.00029 0.00153 0.00038 0.00000 177 2PX -0.00050 0.00031 -0.00035 -0.00009 0.00000 178 2PY -0.00409 0.00074 -0.00405 0.00076 0.00000 179 2PZ 0.00004 -0.00067 -0.00095 -0.00044 0.00000 180 3S 0.01258 -0.00203 0.01009 -0.00082 -0.00008 181 3PX -0.00224 -0.00029 -0.00050 -0.00094 -0.00004 182 3PY -0.01633 0.00151 -0.01026 0.00234 -0.00009 183 3PZ 0.00063 -0.00269 -0.00331 -0.00324 0.00005 184 4XX 0.00000 -0.00005 -0.00022 0.00015 0.00000 185 4YY -0.00058 0.00000 -0.00053 0.00016 0.00000 186 4ZZ -0.00011 0.00008 -0.00014 -0.00003 0.00000 187 4XY -0.00001 0.00003 0.00006 0.00000 0.00000 188 4XZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 189 4YZ 0.00001 0.00001 0.00002 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00119 12 4ZZ -0.00005 0.00147 13 4XY 0.00000 0.00000 0.00154 14 4XZ 0.00000 0.00000 0.00000 0.00159 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00176 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00001 0.00000 0.00002 0.00008 0.00002 18 2PX -0.00002 -0.00001 0.00004 0.00023 0.00002 19 2PY 0.00000 0.00001 0.00000 0.00005 0.00000 20 2PZ -0.00001 -0.00003 0.00004 0.00010 0.00001 21 3S -0.00021 -0.00034 0.00001 0.00024 0.00004 22 3PX -0.00021 -0.00004 0.00005 0.00033 0.00011 23 3PY -0.00005 -0.00013 0.00005 0.00009 0.00001 24 3PZ -0.00022 -0.00017 0.00007 0.00010 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 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 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 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 0.00001 0.00001 0.00003 37 3PX 0.00002 0.00000 0.00005 -0.00002 0.00008 38 3PY 0.00001 -0.00003 0.00003 0.00002 0.00003 39 3PZ 0.00001 -0.00001 0.00006 -0.00001 0.00002 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 0.00344 -0.00059 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00181 0.00000 0.00000 49 2PY 0.00304 -0.00119 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00223 51 3S 0.00356 -0.00183 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00097 0.00000 0.00000 53 3PY 0.00131 -0.00069 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00110 55 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 56 4YY -0.00002 -0.00004 0.00000 0.00000 0.00000 57 4ZZ -0.00004 0.00005 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00007 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 -0.00018 61 5 H 1S 0.00013 0.00129 0.00086 0.00052 0.00373 62 2S 0.00014 0.00239 0.00017 0.00010 0.00067 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 64 2S -0.00032 0.00024 0.00001 0.00001 0.00019 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 0.00001 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 -0.00001 0.00011 0.00000 -0.00001 0.00000 71 3PX -0.00004 0.00017 0.00000 0.00004 0.00000 72 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00004 73 3PZ -0.00004 0.00030 0.00000 0.00008 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 0.00000 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 0.00000 0.00001 0.00000 -0.00002 0.00000 88 3PX 0.00000 0.00007 0.00000 0.00000 0.00000 89 3PY 0.00001 0.00000 0.00000 -0.00001 0.00001 90 3PZ -0.00002 0.00008 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 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00011 -0.00003 0.00000 -0.00001 0.00003 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 0.00000 0.00001 -0.00001 -0.00001 0.00000 109 3PX -0.00002 0.00001 -0.00001 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 111 3PZ 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00003 0.00000 0.00001 0.00000 128 3PX 0.00001 -0.00002 0.00000 0.00001 0.00000 129 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 130 3PZ 0.00000 -0.00001 0.00000 -0.00001 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 0.00001 0.00002 0.00000 0.00003 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00001 0.00001 0.00002 0.00001 0.00001 143 2PX -0.00002 0.00003 0.00005 0.00005 0.00003 144 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 145 2PZ -0.00001 0.00002 0.00004 0.00003 0.00001 146 3S -0.00007 0.00008 0.00007 -0.00003 0.00007 147 3PX -0.00016 0.00043 0.00009 0.00008 0.00004 148 3PY 0.00003 0.00008 -0.00008 -0.00005 -0.00004 149 3PZ -0.00011 -0.00004 0.00005 -0.00002 0.00002 150 4XX 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00012 -0.00001 -0.00005 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00001 0.00003 0.00000 0.00001 -0.00001 160 22 O 1S 0.00000 0.00000 -0.00005 -0.00006 -0.00002 161 2S -0.00016 -0.00001 0.00097 0.00127 0.00040 162 2PX -0.00043 0.00089 0.00071 0.00313 0.00088 163 2PY 0.00014 0.00010 0.00023 0.00094 0.00011 164 2PZ -0.00025 -0.00025 0.00101 -0.00018 -0.00003 165 3S -0.00001 -0.00012 0.00120 0.00092 0.00061 166 3PX -0.00130 0.00280 0.00014 0.00122 0.00055 167 3PY -0.00053 0.00019 0.00072 0.00067 0.00037 168 3PZ -0.00084 -0.00159 0.00062 0.00019 0.00005 169 4XX -0.00001 0.00005 0.00003 0.00007 -0.00001 170 4YY -0.00004 0.00001 0.00002 0.00008 0.00001 171 4ZZ 0.00001 0.00000 -0.00001 -0.00001 0.00000 172 4XY 0.00001 0.00001 -0.00001 0.00014 -0.00002 173 4XZ -0.00002 -0.00001 0.00003 0.00003 -0.00001 174 4YZ 0.00000 -0.00001 -0.00002 -0.00001 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 178 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 3S 0.00012 0.00002 0.00001 -0.00002 0.00001 181 3PX 0.00012 0.00007 0.00010 0.00000 0.00007 182 3PY 0.00035 0.00001 0.00016 -0.00003 0.00008 183 3PZ 0.00003 -0.00003 0.00003 0.00001 -0.00002 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 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 0.35994 19 2PY 0.00000 0.00000 0.00000 0.40873 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38739 21 3S -0.03768 0.23767 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10669 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07896 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10154 25 4XX -0.00096 -0.00809 0.00000 0.00000 0.00000 26 4YY -0.00144 0.00102 0.00000 0.00000 0.00000 27 4ZZ -0.00105 -0.00568 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 0.00000 -0.00001 -0.00001 0.00000 48 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 49 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00001 50 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 51 3S 0.00000 -0.00045 -0.00015 -0.00095 0.00006 52 3PX 0.00001 -0.00034 -0.00004 -0.00022 -0.00047 53 3PY 0.00000 -0.00026 0.00007 -0.00062 0.00039 54 3PZ 0.00001 -0.00050 -0.00014 -0.00021 0.00004 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 0.00000 -0.00004 -0.00006 0.00000 -0.00013 62 2S 0.00006 -0.00094 -0.00198 0.00002 -0.00351 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00002 0.00005 0.00006 0.00009 65 7 C 1S 0.00000 -0.00054 -0.00019 -0.00063 -0.00203 66 2S -0.00058 0.01165 0.00305 0.00913 0.03057 67 2PX -0.00017 0.00255 0.00942 0.00032 0.01708 68 2PY -0.00061 0.00939 0.00140 -0.00045 0.02541 69 2PZ -0.00214 0.03102 0.01349 0.02421 0.03245 70 3S 0.00077 0.00450 0.00095 0.01002 0.01354 71 3PX 0.00021 -0.00033 0.01836 -0.00098 0.00729 72 3PY -0.00044 0.00423 0.00039 0.00109 0.01388 73 3PZ -0.00036 0.01359 0.00485 0.00777 0.00066 74 4XX 0.00001 -0.00032 0.00005 -0.00016 -0.00054 75 4YY 0.00001 -0.00043 -0.00006 -0.00024 -0.00065 76 4ZZ -0.00010 0.00150 0.00067 0.00179 -0.00083 77 4XY -0.00002 0.00018 0.00022 0.00000 0.00048 78 4XZ -0.00003 0.00035 0.00073 0.00036 0.00039 79 4YZ -0.00013 0.00136 0.00045 -0.00002 0.00154 80 8 H 1S 0.00000 -0.00020 -0.00009 0.00000 -0.00061 81 2S 0.00025 -0.00358 -0.00147 0.00000 -0.00933 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00010 -0.00001 -0.00025 -0.00015 84 2PX 0.00000 -0.00003 -0.00004 -0.00002 -0.00004 85 2PY 0.00000 -0.00031 -0.00001 -0.00052 -0.00035 86 2PZ 0.00000 -0.00004 -0.00003 -0.00005 -0.00004 87 3S -0.00003 -0.00089 0.00005 -0.00509 0.00134 88 3PX 0.00000 -0.00018 -0.00114 0.00001 0.00000 89 3PY 0.00009 -0.00205 -0.00027 -0.00538 0.00097 90 3PZ -0.00010 0.00057 -0.00014 0.00033 0.00043 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00002 0.00001 0.00006 0.00002 93 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00001 94 4XY 0.00000 0.00000 0.00001 0.00000 0.00002 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00003 0.00001 0.00008 0.00003 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00013 0.00001 0.00019 0.00033 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 0.00195 0.09568 0.00082 102 2S -0.00122 0.01284 0.00095 0.06305 0.00007 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 -0.00470 -0.00077 111 3PZ 0.00000 -0.00025 -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 0.00006 0.00021 0.00011 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00008 0.00001 0.00016 0.00016 122 16 C 1S 0.00000 -0.00020 -0.00065 -0.00024 -0.00047 123 2S -0.00021 0.00526 0.01252 0.00419 0.00914 124 2PX -0.00081 0.01640 0.01546 0.00961 0.02106 125 2PY -0.00019 0.00386 0.00934 -0.00062 0.00447 126 2PZ -0.00047 0.00908 0.01929 0.00518 0.00372 127 3S 0.00046 0.00527 0.01424 0.00997 0.01300 128 3PX -0.00074 0.01274 0.00186 0.00587 0.01211 129 3PY -0.00021 0.00168 0.00639 0.00055 0.00233 130 3PZ -0.00038 0.00714 0.01300 0.00305 -0.00201 131 4XX -0.00002 0.00048 -0.00069 0.00047 0.00112 132 4YY 0.00000 -0.00018 -0.00021 -0.00006 -0.00014 133 4ZZ 0.00000 0.00007 0.00064 0.00011 -0.00046 134 4XY -0.00003 0.00055 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 -0.00019 -0.00045 -0.00001 -0.00004 138 2S 0.00017 -0.00331 -0.00769 -0.00007 -0.00015 139 18 H 1S 0.00000 -0.00012 -0.00008 0.00000 -0.00044 140 2S 0.00017 -0.00242 -0.00014 -0.00011 -0.00793 141 19 C 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 0.00003 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00007 0.00001 -0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 165 3S 0.00000 -0.00011 -0.00059 0.00000 -0.00001 166 3PX 0.00001 -0.00045 -0.00250 -0.00005 -0.00023 167 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 168 3PZ 0.00000 -0.00006 -0.00049 -0.00001 0.00011 169 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.31809 22 3PX 0.00000 0.11473 23 3PY 0.00000 0.00000 0.06076 24 3PZ 0.00000 0.00000 0.00000 0.10189 25 4XX -0.00571 0.00000 0.00000 0.00000 0.00135 26 4YY 0.00250 0.00000 0.00000 0.00000 -0.00016 27 4ZZ -0.00549 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 0.00000 0.00001 0.00000 0.00001 0.00000 47 2S -0.00013 -0.00028 -0.00014 -0.00025 0.00000 48 2PX 0.00010 -0.00023 0.00046 -0.00002 0.00000 49 2PY -0.00016 -0.00060 0.00003 -0.00070 0.00000 50 2PZ -0.00011 -0.00058 0.00025 0.00000 0.00000 51 3S -0.00177 -0.00094 -0.00112 -0.00043 -0.00001 52 3PX 0.00010 -0.00060 0.00097 -0.00094 -0.00002 53 3PY -0.00123 0.00117 -0.00044 -0.00006 0.00002 54 3PZ -0.00073 -0.00159 0.00065 -0.00004 0.00002 55 4XX 0.00000 -0.00002 0.00003 0.00000 0.00000 56 4YY 0.00002 0.00002 0.00001 0.00001 0.00000 57 4ZZ -0.00001 0.00000 -0.00003 -0.00001 0.00000 58 4XY 0.00001 0.00005 0.00003 0.00006 0.00000 59 4XZ 0.00001 -0.00002 0.00002 -0.00001 0.00000 60 4YZ 0.00003 0.00008 0.00003 0.00002 0.00000 61 5 H 1S -0.00148 -0.00163 0.00004 -0.00098 0.00000 62 2S -0.00767 -0.00799 0.00016 -0.00894 -0.00008 63 6 H 1S 0.00001 0.00004 0.00000 0.00004 0.00000 64 2S 0.00026 0.00073 0.00006 0.00092 0.00000 65 7 C 1S -0.00062 -0.00001 -0.00059 -0.00147 0.00001 66 2S 0.01316 0.00051 0.00698 0.01742 -0.00053 67 2PX 0.00071 0.02021 -0.00091 0.00897 0.00006 68 2PY 0.00612 0.00050 -0.00053 0.01138 -0.00018 69 2PZ 0.03379 0.00593 0.01047 0.00298 -0.00082 70 3S -0.01644 0.00010 0.00379 0.00295 -0.00034 71 3PX -0.00312 0.03464 -0.00164 0.00638 -0.00035 72 3PY 0.00209 -0.00070 0.00152 0.01038 -0.00047 73 3PZ 0.01382 0.00465 0.00395 0.00040 0.00005 74 4XX -0.00084 -0.00020 -0.00029 0.00006 0.00001 75 4YY -0.00069 -0.00021 -0.00055 -0.00034 -0.00001 76 4ZZ 0.00222 0.00072 0.00085 -0.00109 0.00002 77 4XY 0.00007 0.00025 0.00001 0.00014 0.00000 78 4XZ 0.00003 0.00050 0.00001 0.00004 0.00000 79 4YZ 0.00071 0.00006 0.00004 0.00008 -0.00006 80 8 H 1S -0.00361 0.00018 -0.00007 -0.00367 0.00001 81 2S -0.01395 0.00008 -0.00018 -0.01490 0.00036 82 9 C 1S 0.00005 0.00001 0.00007 0.00006 0.00000 83 2S -0.00118 -0.00012 -0.00138 -0.00129 0.00000 84 2PX -0.00027 -0.00093 -0.00029 -0.00059 0.00000 85 2PY -0.00174 -0.00048 0.00050 -0.00215 0.00000 86 2PZ -0.00161 -0.00027 -0.00025 -0.00014 0.00000 87 3S -0.00104 -0.00067 -0.00699 0.00340 -0.00009 88 3PX 0.00000 -0.00431 -0.00010 -0.00090 -0.00001 89 3PY -0.00372 -0.00149 -0.00236 0.00225 -0.00019 90 3PZ -0.00096 -0.00068 0.00047 -0.00075 -0.00003 91 4XX 0.00003 0.00002 0.00000 -0.00002 0.00000 92 4YY 0.00012 0.00004 0.00017 -0.00003 0.00000 93 4ZZ 0.00002 -0.00004 0.00005 0.00011 0.00000 94 4XY 0.00000 0.00016 -0.00001 0.00008 0.00000 95 4XZ 0.00001 -0.00003 0.00000 0.00000 0.00000 96 4YZ 0.00022 0.00004 0.00021 0.00003 0.00000 97 10 H 1S 0.00010 0.00001 0.00005 0.00019 0.00000 98 2S 0.00160 0.00002 0.00097 0.00234 0.00000 99 11 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 100 2S 0.00024 0.00003 -0.00008 0.00002 0.00000 101 12 H 1S 0.04284 0.00022 0.04405 0.00058 -0.00105 102 2S 0.02129 -0.00060 0.04340 -0.00035 -0.00217 103 13 C 1S 0.00000 0.00001 0.00004 0.00003 0.00000 104 2S -0.00030 -0.00026 -0.00097 -0.00048 0.00000 105 2PX 0.00033 -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 0.00005 0.00000 108 3S -0.00179 0.00239 -0.00729 -0.00371 -0.00008 109 3PX 0.00133 0.00054 0.00252 -0.00135 0.00000 110 3PY -0.00436 -0.00073 -0.00395 -0.00206 -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 0.00002 -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 -0.00003 0.00022 -0.00013 0.00003 0.00000 119 2S -0.00019 0.00192 -0.00029 0.00018 -0.00001 120 15 H 1S 0.00005 0.00001 -0.00004 0.00007 0.00000 121 2S 0.00061 -0.00021 -0.00002 0.00116 0.00001 122 16 C 1S 0.00006 -0.00023 -0.00022 -0.00027 -0.00003 123 2S 0.00388 0.00558 0.00301 0.00453 0.00073 124 2PX 0.01299 0.00133 0.00126 0.00979 -0.00076 125 2PY 0.00263 0.00522 -0.00128 0.00241 0.00054 126 2PZ 0.01103 0.00698 0.00176 -0.00164 0.00115 127 3S -0.00922 0.00006 0.00603 0.00745 0.00186 128 3PX 0.00556 -0.00474 0.00058 0.00672 -0.00063 129 3PY -0.00043 0.00522 -0.00004 0.00065 0.00051 130 3PZ 0.00617 0.00738 0.00054 -0.00173 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 0.00005 0.00004 -0.00001 -0.00007 136 4YZ 0.00017 0.00014 0.00008 0.00000 0.00002 137 17 H 1S -0.00058 -0.00513 0.00028 -0.00014 0.00014 138 2S 0.00030 -0.01844 0.00079 0.00093 0.00097 139 18 H 1S -0.00292 0.00038 -0.00004 -0.00296 -0.00001 140 2S -0.01233 0.00417 -0.00036 -0.01455 -0.00037 141 19 C 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 0.00003 -0.00001 0.00000 0.00000 0.00000 144 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 146 3S 0.00008 0.00008 -0.00003 0.00000 0.00000 147 3PX -0.00011 -0.00002 -0.00017 0.00000 0.00000 148 3PY -0.00008 0.00029 0.00000 0.00000 0.00000 149 3PZ 0.00001 0.00001 0.00000 0.00022 0.00000 150 4XX -0.00001 -0.00001 -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 -0.00001 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 H 1S 0.00002 0.00001 0.00002 -0.00001 0.00000 157 2S 0.00066 0.00050 0.00041 -0.00027 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00005 -0.00005 -0.00003 -0.00001 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 161 2S 0.00010 -0.00012 0.00004 -0.00009 0.00000 162 2PX -0.00087 -0.00198 -0.00011 -0.00039 0.00000 163 2PY -0.00003 0.00004 -0.00004 -0.00001 0.00000 164 2PZ -0.00029 -0.00035 -0.00004 0.00022 0.00000 165 3S -0.00076 -0.00178 0.00010 -0.00063 0.00000 166 3PX -0.00683 -0.01003 -0.00059 -0.00203 0.00012 167 3PY -0.00016 0.00021 -0.00032 -0.00006 0.00000 168 3PZ -0.00190 -0.00201 -0.00017 0.00198 0.00002 169 4XX -0.00001 0.00020 0.00000 0.00003 0.00000 170 4YY 0.00004 -0.00006 0.00000 0.00001 0.00000 171 4ZZ 0.00001 -0.00005 0.00000 0.00000 0.00000 172 4XY 0.00001 0.00002 -0.00002 0.00000 0.00000 173 4XZ 0.00000 0.00004 0.00000 -0.00001 0.00000 174 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 177 2PX -0.00001 0.00002 -0.00002 0.00000 0.00000 178 2PY -0.00001 0.00001 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00009 0.00003 -0.00010 -0.00002 0.00000 181 3PX -0.00004 0.00025 -0.00023 0.00002 0.00000 182 3PY -0.00009 0.00008 0.00002 0.00001 0.00000 183 3PZ -0.00001 0.00003 -0.00006 0.00003 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00004 0.00001 0.00000 0.00002 0.00001 52 3PX -0.00001 0.00007 0.00001 0.00004 0.00001 53 3PY 0.00005 -0.00006 0.00000 -0.00003 0.00001 54 3PZ -0.00001 0.00003 0.00001 0.00002 0.00001 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 0.00000 0.00001 0.00000 0.00001 0.00000 62 2S -0.00004 0.00022 0.00000 0.00006 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00002 -0.00013 -0.00001 -0.00004 -0.00012 66 2S -0.00043 0.00173 0.00016 0.00036 0.00130 67 2PX -0.00002 0.00080 0.00019 0.00088 0.00045 68 2PY -0.00023 0.00179 0.00000 0.00026 -0.00003 69 2PZ -0.00034 -0.00096 0.00046 0.00041 0.00165 70 3S -0.00140 0.00251 0.00005 0.00010 0.00034 71 3PX -0.00001 0.00079 0.00019 0.00087 0.00004 72 3PY -0.00040 0.00099 -0.00001 0.00000 -0.00001 73 3PZ -0.00031 -0.00082 0.00007 0.00004 0.00004 74 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 75 4YY 0.00004 -0.00009 0.00000 -0.00003 0.00000 76 4ZZ -0.00015 0.00002 0.00001 0.00003 -0.00008 77 4XY 0.00000 -0.00003 0.00000 -0.00002 0.00000 78 4XZ -0.00005 0.00005 0.00002 -0.00003 0.00000 79 4YZ 0.00001 -0.00007 0.00000 -0.00004 0.00002 80 8 H 1S -0.00001 0.00008 0.00000 0.00003 0.00000 81 2S -0.00034 0.00043 0.00000 0.00011 -0.00003 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00003 -0.00001 0.00000 0.00000 0.00002 84 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 85 2PY 0.00014 -0.00002 0.00001 0.00000 0.00010 86 2PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 87 3S 0.00043 -0.00010 0.00001 -0.00002 0.00014 88 3PX -0.00002 0.00007 0.00003 0.00011 0.00001 89 3PY 0.00069 -0.00016 0.00000 -0.00001 0.00018 90 3PZ 0.00000 -0.00004 0.00002 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 -0.00002 0.00001 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 0.00001 -0.00001 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00002 0.00000 0.00000 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 0.00055 0.00002 126 2PZ -0.00020 -0.00049 0.00056 0.00004 0.00011 127 3S -0.00154 0.00016 0.00022 0.00071 0.00022 128 3PX -0.00071 0.00061 0.00002 0.00003 0.00019 129 3PY -0.00035 0.00007 0.00011 0.00016 0.00004 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 -0.00001 0.00000 0.00001 0.00000 138 2S -0.00013 -0.00020 -0.00003 -0.00004 0.00000 139 18 H 1S 0.00000 0.00009 0.00000 0.00003 0.00000 140 2S -0.00014 0.00094 -0.00001 0.00004 -0.00002 141 19 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX -0.00001 0.00001 -0.00001 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 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 0.35993 34 2PY 0.00000 0.00000 0.00000 0.40871 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38744 36 3S -0.03767 0.23762 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10676 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07893 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10155 40 4XX -0.00096 -0.00810 0.00000 0.00000 0.00000 41 4YY -0.00144 0.00102 0.00000 0.00000 0.00000 42 4ZZ -0.00105 -0.00567 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 -0.00001 0.00000 0.00000 47 2S 0.00000 -0.00021 0.00045 0.00007 0.00023 48 2PX 0.00000 0.00016 0.00303 0.00065 0.00206 49 2PY 0.00000 -0.00003 0.00045 -0.00002 0.00019 50 2PZ 0.00000 0.00026 0.00287 0.00038 0.00123 51 3S 0.00019 0.00029 0.00459 0.00173 0.00042 52 3PX 0.00012 -0.00169 0.00512 0.00186 0.00769 53 3PY 0.00002 -0.00074 0.00208 0.00040 0.00164 54 3PZ 0.00000 0.00157 0.00946 0.00127 0.00119 55 4XX 0.00000 0.00006 0.00009 0.00004 0.00017 56 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00001 57 4ZZ 0.00000 0.00000 -0.00001 0.00001 -0.00003 58 4XY 0.00000 0.00002 0.00004 0.00000 0.00004 59 4XZ 0.00000 0.00008 0.00023 0.00005 0.00009 60 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00002 0.00005 0.00006 0.00009 63 6 H 1S 0.00000 -0.00004 -0.00006 0.00000 -0.00013 64 2S 0.00006 -0.00093 -0.00198 0.00002 -0.00350 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00010 -0.00001 -0.00025 -0.00015 67 2PX 0.00000 -0.00003 -0.00004 -0.00002 -0.00004 68 2PY 0.00000 -0.00031 -0.00001 -0.00052 -0.00035 69 2PZ 0.00000 -0.00004 -0.00003 -0.00005 -0.00004 70 3S -0.00003 -0.00089 0.00005 -0.00509 0.00134 71 3PX 0.00000 -0.00018 -0.00114 0.00001 0.00000 72 3PY 0.00009 -0.00204 -0.00028 -0.00537 0.00097 73 3PZ -0.00010 0.00057 -0.00015 0.00032 0.00044 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00002 0.00001 0.00006 0.00002 76 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00001 77 4XY 0.00000 0.00000 0.00001 0.00000 0.00002 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00003 0.00001 0.00008 0.00003 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00013 0.00001 0.00019 0.00033 82 9 C 1S 0.00000 -0.00054 -0.00019 -0.00063 -0.00203 83 2S -0.00058 0.01166 0.00306 0.00910 0.03060 84 2PX -0.00017 0.00256 0.00940 0.00032 0.01715 85 2PY -0.00061 0.00936 0.00141 -0.00046 0.02534 86 2PZ -0.00214 0.03104 0.01355 0.02415 0.03251 87 3S 0.00077 0.00451 0.00095 0.01000 0.01355 88 3PX 0.00021 -0.00032 0.01836 -0.00098 0.00731 89 3PY -0.00044 0.00422 0.00039 0.00111 0.01385 90 3PZ -0.00036 0.01360 0.00487 0.00775 0.00066 91 4XX 0.00001 -0.00032 0.00005 -0.00016 -0.00054 92 4YY 0.00001 -0.00043 -0.00007 -0.00024 -0.00065 93 4ZZ -0.00010 0.00151 0.00068 0.00179 -0.00083 94 4XY -0.00002 0.00018 0.00022 0.00000 0.00048 95 4XZ -0.00003 0.00035 0.00073 0.00036 0.00040 96 4YZ -0.00013 0.00136 0.00045 -0.00002 0.00153 97 10 H 1S 0.00000 -0.00020 -0.00009 0.00000 -0.00061 98 2S 0.00025 -0.00358 -0.00147 0.00000 -0.00933 99 11 H 1S -0.00196 0.03101 0.00193 0.09568 0.00084 100 2S -0.00122 0.01284 0.00094 0.06306 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 0.01251 0.00421 0.00914 105 2PX -0.00081 0.01638 0.01540 0.00965 0.02103 106 2PY -0.00020 0.00389 0.00937 -0.00062 0.00450 107 2PZ -0.00047 0.00908 0.01926 0.00521 0.00372 108 3S 0.00046 0.00527 0.01420 0.01001 0.01299 109 3PX -0.00074 0.01273 0.00183 0.00590 0.01209 110 3PY -0.00021 0.00170 0.00642 0.00053 0.00234 111 3PZ -0.00038 0.00714 0.01298 0.00307 -0.00201 112 4XX -0.00002 0.00048 -0.00069 0.00047 0.00111 113 4YY 0.00000 -0.00018 -0.00020 -0.00006 -0.00014 114 4ZZ 0.00000 0.00007 0.00064 0.00011 -0.00046 115 4XY -0.00003 0.00056 0.00041 0.00004 0.00063 116 4XZ -0.00007 0.00116 0.00080 0.00061 0.00008 117 4YZ -0.00002 0.00033 0.00063 0.00002 0.00008 118 14 H 1S 0.00000 -0.00019 -0.00044 -0.00001 -0.00004 119 2S 0.00017 -0.00331 -0.00769 -0.00007 -0.00015 120 15 H 1S 0.00000 -0.00012 -0.00008 0.00000 -0.00044 121 2S 0.00017 -0.00242 -0.00014 -0.00011 -0.00793 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 -0.00031 -0.00004 -0.00011 -0.00030 129 3PY 0.00009 -0.00232 -0.00098 -0.00471 -0.00077 130 3PZ 0.00000 -0.00024 -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 0.00006 0.00021 0.00011 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00008 0.00001 0.00016 0.00016 141 19 C 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 0.00003 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00007 0.00001 -0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 180 3S 0.00000 -0.00011 -0.00058 0.00000 -0.00001 181 3PX 0.00001 -0.00045 -0.00249 -0.00005 -0.00023 182 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 183 3PZ 0.00000 -0.00006 -0.00049 -0.00001 0.00011 184 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.31784 37 3PX 0.00000 0.11486 38 3PY 0.00000 0.00000 0.06069 39 3PZ 0.00000 0.00000 0.00000 0.10190 40 4XX -0.00572 0.00000 0.00000 0.00000 0.00135 41 4YY 0.00250 0.00000 0.00000 0.00000 -0.00016 42 4ZZ -0.00548 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 0.00009 0.00003 -0.00003 -0.00016 0.00000 47 2S -0.00042 0.00022 0.00049 0.00163 0.00004 48 2PX 0.00079 0.00633 0.00133 0.00765 0.00007 49 2PY -0.00006 0.00099 -0.00007 0.00146 0.00004 50 2PZ 0.00330 0.00876 0.00159 0.00193 0.00012 51 3S 0.00510 0.00667 0.00275 0.00511 0.00023 52 3PX -0.00093 0.00520 0.00187 0.01335 0.00045 53 3PY -0.00037 0.00357 -0.00004 0.00296 0.00016 54 3PZ 0.00745 0.01399 0.00240 -0.00060 0.00034 55 4XX 0.00083 0.00048 0.00027 0.00084 0.00000 56 4YY -0.00021 -0.00021 -0.00005 -0.00022 0.00000 57 4ZZ -0.00033 -0.00004 -0.00013 -0.00017 0.00000 58 4XY 0.00000 0.00005 0.00005 0.00007 0.00000 59 4XZ 0.00024 0.00033 0.00009 0.00010 0.00000 60 4YZ 0.00004 0.00011 0.00001 0.00000 0.00000 61 5 H 1S 0.00001 0.00004 0.00000 0.00004 0.00000 62 2S 0.00026 0.00073 0.00006 0.00092 0.00000 63 6 H 1S -0.00147 -0.00163 0.00004 -0.00098 0.00000 64 2S -0.00763 -0.00799 0.00015 -0.00893 -0.00008 65 7 C 1S 0.00005 0.00001 0.00006 0.00006 0.00000 66 2S -0.00118 -0.00012 -0.00137 -0.00129 0.00000 67 2PX -0.00027 -0.00092 -0.00029 -0.00060 0.00000 68 2PY -0.00173 -0.00048 0.00050 -0.00215 0.00000 69 2PZ -0.00161 -0.00027 -0.00025 -0.00015 0.00000 70 3S -0.00103 -0.00068 -0.00699 0.00341 -0.00009 71 3PX 0.00001 -0.00432 -0.00010 -0.00091 -0.00001 72 3PY -0.00372 -0.00150 -0.00236 0.00226 -0.00019 73 3PZ -0.00097 -0.00069 0.00046 -0.00074 -0.00003 74 4XX 0.00003 0.00002 0.00000 -0.00002 0.00000 75 4YY 0.00012 0.00004 0.00017 -0.00004 0.00000 76 4ZZ 0.00002 -0.00004 0.00005 0.00011 0.00000 77 4XY 0.00000 0.00016 -0.00001 0.00008 0.00000 78 4XZ 0.00001 -0.00003 0.00000 0.00000 0.00000 79 4YZ 0.00022 0.00004 0.00021 0.00003 0.00000 80 8 H 1S 0.00010 0.00001 0.00005 0.00019 0.00000 81 2S 0.00160 0.00002 0.00097 0.00235 0.00000 82 9 C 1S -0.00062 -0.00001 -0.00059 -0.00147 0.00001 83 2S 0.01317 0.00051 0.00696 0.01743 -0.00053 84 2PX 0.00073 0.02020 -0.00091 0.00900 0.00006 85 2PY 0.00610 0.00051 -0.00051 0.01134 -0.00018 86 2PZ 0.03380 0.00595 0.01044 0.00299 -0.00082 87 3S -0.01639 0.00011 0.00380 0.00294 -0.00034 88 3PX -0.00310 0.03462 -0.00164 0.00640 -0.00035 89 3PY 0.00208 -0.00070 0.00154 0.01036 -0.00047 90 3PZ 0.01383 0.00467 0.00395 0.00039 0.00005 91 4XX -0.00084 -0.00021 -0.00029 0.00007 0.00001 92 4YY -0.00069 -0.00021 -0.00055 -0.00034 -0.00001 93 4ZZ 0.00222 0.00072 0.00085 -0.00109 0.00002 94 4XY 0.00007 0.00025 0.00001 0.00014 0.00000 95 4XZ 0.00003 0.00050 0.00001 0.00004 0.00000 96 4YZ 0.00071 0.00006 0.00004 0.00008 -0.00006 97 10 H 1S -0.00361 0.00018 -0.00007 -0.00367 0.00001 98 2S -0.01395 0.00008 -0.00017 -0.01491 0.00036 99 11 H 1S 0.04284 0.00022 0.04403 0.00059 -0.00105 100 2S 0.02130 -0.00061 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 0.00558 0.00302 0.00453 0.00072 105 2PX 0.01297 0.00131 0.00127 0.00978 -0.00076 106 2PY 0.00265 0.00524 -0.00129 0.00242 0.00054 107 2PZ 0.01103 0.00697 0.00177 -0.00164 0.00115 108 3S -0.00919 0.00006 0.00606 0.00745 0.00186 109 3PX 0.00557 -0.00475 0.00059 0.00672 -0.00063 110 3PY -0.00042 0.00524 -0.00005 0.00065 0.00051 111 3PZ 0.00618 0.00737 0.00054 -0.00174 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 0.00004 0.00004 -0.00001 -0.00007 117 4YZ 0.00017 0.00014 0.00008 0.00000 0.00002 118 14 H 1S -0.00058 -0.00514 0.00029 -0.00014 0.00014 119 2S 0.00030 -0.01847 0.00080 0.00094 0.00097 120 15 H 1S -0.00292 0.00038 -0.00004 -0.00296 -0.00001 121 2S -0.01233 0.00418 -0.00036 -0.01456 -0.00037 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 0.00006 0.00000 127 3S -0.00180 0.00240 -0.00731 -0.00371 -0.00008 128 3PX 0.00132 0.00054 0.00252 -0.00134 0.00000 129 3PY -0.00437 -0.00073 -0.00396 -0.00205 -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 -0.00003 0.00022 -0.00013 0.00003 0.00000 138 2S -0.00019 0.00192 -0.00029 0.00018 -0.00001 139 18 H 1S 0.00005 0.00001 -0.00004 0.00007 0.00000 140 2S 0.00061 -0.00020 -0.00002 0.00116 0.00001 141 19 C 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 0.00003 -0.00001 0.00000 0.00000 0.00000 144 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 146 3S 0.00008 0.00008 -0.00002 0.00000 0.00000 147 3PX -0.00011 -0.00002 -0.00017 0.00000 0.00000 148 3PY -0.00008 0.00029 0.00000 0.00000 0.00000 149 3PZ 0.00001 0.00001 0.00000 0.00022 0.00000 150 4XX -0.00001 -0.00001 -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 -0.00001 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 H 1S 0.00002 0.00001 0.00002 -0.00001 0.00000 157 2S 0.00066 0.00050 0.00041 -0.00027 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00005 -0.00005 -0.00003 -0.00001 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 162 2PX -0.00001 0.00002 -0.00002 0.00000 0.00000 163 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S -0.00009 0.00003 -0.00010 -0.00002 0.00000 166 3PX -0.00004 0.00025 -0.00023 0.00002 0.00000 167 3PY -0.00009 0.00008 0.00002 0.00001 0.00000 168 3PZ -0.00001 0.00003 -0.00006 0.00003 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 176 2S 0.00010 -0.00012 0.00004 -0.00009 0.00000 177 2PX -0.00087 -0.00197 -0.00011 -0.00039 0.00000 178 2PY -0.00003 0.00004 -0.00004 -0.00001 0.00000 179 2PZ -0.00029 -0.00035 -0.00004 0.00022 0.00000 180 3S -0.00076 -0.00178 0.00010 -0.00063 0.00000 181 3PX -0.00680 -0.01004 -0.00059 -0.00203 0.00012 182 3PY -0.00016 0.00021 -0.00032 -0.00006 0.00000 183 3PZ -0.00189 -0.00202 -0.00017 0.00198 0.00002 184 4XX -0.00001 0.00020 0.00000 0.00003 0.00000 185 4YY 0.00004 -0.00006 0.00000 0.00001 0.00000 186 4ZZ 0.00001 -0.00005 0.00000 0.00000 0.00000 187 4XY 0.00001 0.00002 -0.00002 0.00000 0.00000 188 4XZ 0.00000 0.00004 0.00000 -0.00001 0.00000 189 4YZ 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00001 0.00001 0.00008 0.00001 48 2PX -0.00003 0.00004 0.00004 0.00022 0.00004 49 2PY 0.00000 0.00002 0.00000 0.00006 0.00000 50 2PZ -0.00001 -0.00002 0.00004 0.00007 0.00002 51 3S -0.00026 0.00013 0.00005 0.00024 0.00002 52 3PX -0.00031 0.00028 0.00004 0.00028 0.00010 53 3PY 0.00000 -0.00003 0.00000 0.00010 -0.00002 54 3PZ -0.00010 -0.00001 0.00008 0.00009 0.00001 55 4XX 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 64 2S -0.00004 0.00022 0.00000 0.00006 0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00003 -0.00001 0.00000 0.00000 0.00002 67 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 68 2PY 0.00014 -0.00002 0.00001 0.00000 0.00010 69 2PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 70 3S 0.00043 -0.00010 0.00001 -0.00002 0.00014 71 3PX -0.00002 0.00007 0.00003 0.00011 0.00001 72 3PY 0.00069 -0.00016 0.00000 -0.00001 0.00018 73 3PZ 0.00000 -0.00004 0.00002 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 -0.00002 0.00001 0.00000 0.00000 0.00000 82 9 C 1S 0.00002 -0.00013 -0.00001 -0.00004 -0.00012 83 2S -0.00043 0.00174 0.00016 0.00036 0.00130 84 2PX -0.00002 0.00080 0.00019 0.00087 0.00045 85 2PY -0.00022 0.00178 0.00000 0.00026 -0.00003 86 2PZ -0.00034 -0.00095 0.00046 0.00041 0.00165 87 3S -0.00140 0.00251 0.00005 0.00010 0.00034 88 3PX -0.00001 0.00079 0.00019 0.00087 0.00004 89 3PY -0.00040 0.00099 -0.00001 0.00001 0.00000 90 3PZ -0.00031 -0.00082 0.00007 0.00004 0.00004 91 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 92 4YY 0.00004 -0.00009 0.00000 -0.00003 0.00000 93 4ZZ -0.00015 0.00002 0.00001 0.00003 -0.00008 94 4XY 0.00000 -0.00003 0.00000 -0.00002 0.00000 95 4XZ -0.00005 0.00005 0.00002 -0.00003 0.00000 96 4YZ 0.00001 -0.00007 0.00000 -0.00004 0.00002 97 10 H 1S -0.00001 0.00008 0.00000 0.00003 0.00000 98 2S -0.00034 0.00042 0.00000 0.00011 -0.00003 99 11 H 1S 0.00730 -0.00117 0.00024 0.00002 0.00011 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 -0.00002 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 0.00056 0.00002 107 2PZ -0.00020 -0.00049 0.00056 0.00004 0.00011 108 3S -0.00154 0.00015 0.00023 0.00071 0.00022 109 3PX -0.00070 0.00061 0.00002 0.00003 0.00019 110 3PY -0.00035 0.00007 0.00011 0.00017 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 -0.00001 0.00000 0.00001 0.00000 119 2S -0.00013 -0.00020 -0.00003 -0.00004 0.00000 120 15 H 1S 0.00000 0.00009 0.00000 0.00003 0.00000 121 2S -0.00014 0.00094 -0.00001 0.00004 -0.00002 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 0.00001 -0.00001 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00000 0.00000 0.00000 0.00000 141 19 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05292 47 2S -0.01378 0.33278 48 2PX 0.00000 0.00000 0.34117 49 2PY 0.00000 0.00000 0.00000 0.42499 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38257 51 3S -0.03307 0.22568 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.08946 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.06491 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10084 55 4XX -0.00100 -0.00784 0.00000 0.00000 0.00000 56 4YY -0.00140 0.00045 0.00000 0.00000 0.00000 57 4ZZ -0.00111 -0.00521 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 -0.00015 -0.00001 -0.00040 0.00000 62 2S 0.00020 -0.00317 -0.00025 -0.00563 -0.00045 63 6 H 1S -0.00238 0.03802 0.00907 0.04459 0.04673 64 2S -0.00168 0.02001 0.00311 0.02484 0.02930 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 -0.00003 68 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 69 2PZ 0.00000 -0.00001 -0.00002 0.00000 -0.00003 70 3S 0.00000 -0.00001 -0.00016 -0.00012 -0.00032 71 3PX 0.00001 -0.00032 -0.00020 0.00015 -0.00159 72 3PY 0.00000 -0.00004 -0.00025 0.00002 -0.00061 73 3PZ 0.00002 -0.00034 -0.00100 0.00001 -0.00159 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 -0.00001 -0.00002 0.00000 -0.00005 84 2PX 0.00000 -0.00002 -0.00001 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 -0.00004 -0.00006 0.00000 -0.00010 87 3S 0.00001 -0.00009 0.00021 0.00000 -0.00006 88 3PX 0.00003 -0.00061 -0.00021 0.00000 -0.00082 89 3PY 0.00000 0.00000 0.00000 0.00016 0.00000 90 3PZ 0.00005 -0.00103 -0.00061 0.00000 -0.00146 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 0.00002 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 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 0.00002 0.00003 0.00000 0.00013 99 11 H 1S 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 100 2S 0.00002 -0.00036 -0.00090 -0.00095 -0.00047 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00002 0.00000 0.00008 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00001 -0.00005 0.00000 0.00000 105 2PX 0.00000 -0.00004 -0.00015 0.00000 -0.00001 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 0.00004 -0.00081 -0.00106 -0.00003 -0.00010 109 3PX 0.00009 -0.00137 -0.00054 -0.00002 -0.00024 110 3PY 0.00000 0.00001 0.00007 -0.00016 0.00000 111 3PZ 0.00001 -0.00007 -0.00002 0.00000 -0.00022 112 4XX 0.00000 0.00000 0.00004 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 0.00003 0.00016 0.00001 0.00002 120 15 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 121 2S 0.00001 -0.00014 -0.00070 0.00000 0.00020 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 -0.00002 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 0.00000 -0.00006 -0.00094 0.00007 -0.00011 128 3PX 0.00000 0.00000 -0.00036 -0.00001 -0.00002 129 3PY 0.00000 -0.00001 -0.00006 -0.00003 0.00001 130 3PZ 0.00000 0.00001 0.00008 0.00001 -0.00007 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 0.00002 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00003 0.00009 -0.00002 -0.00002 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00011 -0.00027 -0.00014 -0.00004 143 2PX 0.00000 -0.00035 -0.00045 -0.00014 -0.00031 144 2PY 0.00000 -0.00001 -0.00033 0.00000 -0.00019 145 2PZ 0.00000 -0.00018 -0.00037 -0.00010 -0.00004 146 3S 0.00007 -0.00071 -0.00274 -0.00123 -0.00007 147 3PX 0.00020 -0.00240 -0.00054 -0.00080 -0.00217 148 3PY 0.00001 -0.00020 -0.00213 -0.00001 -0.00100 149 3PZ 0.00011 -0.00156 -0.00186 -0.00062 -0.00004 150 4XX 0.00000 0.00004 0.00012 -0.00001 0.00007 151 4YY 0.00000 -0.00001 -0.00005 0.00000 -0.00003 152 4ZZ 0.00000 0.00001 0.00005 -0.00001 0.00001 153 4XY 0.00000 0.00001 0.00001 0.00000 0.00002 154 4XZ 0.00000 0.00000 0.00005 0.00000 0.00002 155 4YZ 0.00000 0.00000 0.00002 0.00000 -0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00002 0.00018 0.00001 0.00017 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00016 0.00074 0.00003 -0.00002 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 -0.00002 -0.00004 -0.00006 -0.00001 162 2PX 0.00000 -0.00003 0.00006 -0.00013 -0.00004 163 2PY 0.00000 -0.00014 -0.00010 -0.00028 -0.00002 164 2PZ 0.00000 0.00000 -0.00004 -0.00010 0.00001 165 3S -0.00001 -0.00001 -0.00114 0.00107 -0.00069 166 3PX 0.00003 -0.00068 0.00058 -0.00143 -0.00081 167 3PY 0.00010 -0.00301 -0.00164 -0.00331 -0.00028 168 3PZ 0.00000 -0.00001 -0.00089 -0.00142 -0.00039 169 4XX 0.00000 0.00000 -0.00001 -0.00004 0.00002 170 4YY 0.00000 -0.00003 -0.00002 -0.00005 0.00002 171 4ZZ 0.00000 0.00000 0.00001 -0.00002 0.00000 172 4XY 0.00000 0.00002 0.00002 0.00010 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 174 4YZ 0.00000 0.00001 0.00001 0.00004 0.00000 175 23 O 1S 0.00000 -0.00005 -0.00046 -0.00005 -0.00020 176 2S -0.00002 0.00089 0.00862 0.00146 0.00381 177 2PX -0.00023 0.01233 0.02101 0.00676 0.01644 178 2PY -0.00004 0.00223 0.00646 -0.00060 0.00248 179 2PZ -0.00008 0.00346 0.01579 0.00228 0.00093 180 3S 0.00067 -0.00641 0.01284 -0.00336 0.00506 181 3PX -0.00228 0.02482 0.01628 0.00822 0.01787 182 3PY -0.00073 0.00671 0.01008 -0.00376 0.00433 183 3PZ -0.00075 0.00585 0.01636 0.00301 -0.00307 184 4XX -0.00010 0.00141 -0.00072 0.00104 0.00144 185 4YY -0.00001 0.00014 0.00063 0.00000 0.00029 186 4ZZ 0.00000 -0.00004 0.00013 0.00034 -0.00024 187 4XY -0.00008 0.00092 0.00112 0.00017 0.00096 188 4XZ -0.00012 0.00115 0.00076 0.00033 -0.00008 189 4YZ -0.00003 0.00029 0.00099 0.00011 0.00001 51 52 53 54 55 51 3S 0.31727 52 3PX 0.00000 0.09925 53 3PY 0.00000 0.00000 0.05249 54 3PZ 0.00000 0.00000 0.00000 0.10081 55 4XX -0.00580 0.00000 0.00000 0.00000 0.00279 56 4YY 0.00065 0.00000 0.00000 0.00000 -0.00032 57 4ZZ -0.00363 0.00000 0.00000 0.00000 -0.00014 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 -0.00373 -0.00007 -0.00411 0.00000 0.00000 62 2S -0.01292 -0.00012 -0.00998 -0.00027 0.00026 63 6 H 1S 0.05124 0.00405 0.01224 0.02206 -0.00146 64 2S 0.02965 -0.00037 0.00787 0.02379 -0.00268 65 7 C 1S 0.00001 0.00000 0.00000 0.00001 0.00000 66 2S -0.00029 -0.00001 -0.00018 -0.00034 0.00000 67 2PX -0.00025 -0.00021 0.00040 -0.00111 0.00000 68 2PY -0.00006 -0.00025 0.00006 -0.00014 0.00000 69 2PZ -0.00076 -0.00064 -0.00004 -0.00150 0.00000 70 3S -0.00137 -0.00085 -0.00060 -0.00140 -0.00001 71 3PX -0.00201 0.00035 0.00170 -0.00579 -0.00002 72 3PY -0.00061 -0.00127 0.00008 -0.00167 -0.00001 73 3PZ -0.00297 -0.00405 0.00132 -0.00532 -0.00003 74 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 75 4YY 0.00001 -0.00001 0.00001 0.00001 0.00000 76 4ZZ -0.00001 0.00001 -0.00002 0.00003 0.00000 77 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 78 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 79 4YZ 0.00001 -0.00001 0.00001 0.00002 0.00000 80 8 H 1S 0.00001 0.00000 0.00001 0.00001 0.00000 81 2S 0.00019 -0.00005 0.00017 0.00019 0.00000 82 9 C 1S 0.00001 0.00002 0.00000 0.00007 0.00000 83 2S 0.00020 -0.00076 0.00000 -0.00059 0.00000 84 2PX -0.00047 -0.00013 0.00000 -0.00077 0.00000 85 2PY 0.00000 0.00000 -0.00005 0.00000 0.00000 86 2PZ 0.00027 -0.00204 -0.00001 -0.00030 0.00000 87 3S 0.00092 0.00102 0.00000 0.00017 -0.00005 88 3PX -0.00255 0.00031 0.00000 -0.00387 0.00002 89 3PY 0.00000 0.00000 -0.00011 0.00000 0.00000 90 3PZ -0.00278 -0.00315 -0.00001 -0.00335 -0.00010 91 4XX -0.00001 -0.00001 0.00000 -0.00008 0.00000 92 4YY -0.00004 -0.00004 0.00000 -0.00009 0.00000 93 4ZZ 0.00011 0.00019 0.00000 0.00031 0.00000 94 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 95 4XZ 0.00002 0.00002 0.00000 0.00013 0.00000 96 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 97 10 H 1S -0.00001 0.00004 0.00002 -0.00003 0.00000 98 2S -0.00027 0.00048 0.00021 0.00005 0.00000 99 11 H 1S -0.00086 -0.00095 0.00036 -0.00025 0.00000 100 2S -0.00525 -0.00376 0.00076 -0.00182 -0.00006 101 12 H 1S 0.00003 0.00000 0.00005 -0.00001 0.00000 102 2S 0.00067 0.00005 0.00074 0.00002 0.00000 103 13 C 1S 0.00002 0.00006 0.00000 0.00000 0.00000 104 2S -0.00055 -0.00058 -0.00002 -0.00015 0.00000 105 2PX -0.00145 -0.00096 -0.00007 -0.00041 0.00002 106 2PY 0.00001 -0.00001 -0.00007 0.00000 0.00000 107 2PZ -0.00015 -0.00002 -0.00001 -0.00008 0.00000 108 3S -0.00379 -0.00358 -0.00009 -0.00072 0.00000 109 3PX -0.00530 -0.00076 -0.00013 -0.00092 0.00015 110 3PY 0.00012 0.00012 -0.00042 0.00001 0.00000 111 3PZ -0.00036 -0.00004 -0.00001 -0.00082 0.00004 112 4XX 0.00021 0.00051 0.00001 0.00009 0.00000 113 4YY -0.00003 -0.00012 0.00000 -0.00001 0.00000 114 4ZZ -0.00004 -0.00014 0.00000 -0.00001 0.00000 115 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 116 4XZ 0.00001 0.00003 0.00000 -0.00002 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00002 0.00004 0.00001 0.00001 0.00000 119 2S 0.00068 0.00146 0.00014 0.00034 0.00000 120 15 H 1S -0.00053 -0.00048 -0.00017 0.00010 0.00000 121 2S -0.00250 -0.00217 -0.00065 0.00063 -0.00006 122 16 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 123 2S -0.00013 -0.00060 0.00004 -0.00005 0.00000 124 2PX -0.00028 -0.00079 -0.00010 -0.00009 0.00000 125 2PY -0.00006 -0.00006 -0.00001 -0.00004 0.00000 126 2PZ 0.00003 0.00007 -0.00002 -0.00005 0.00000 127 3S -0.00164 -0.00560 0.00096 -0.00070 -0.00002 128 3PX -0.00044 -0.00128 -0.00015 -0.00014 0.00002 129 3PY -0.00054 0.00027 -0.00012 -0.00002 0.00001 130 3PZ 0.00018 0.00033 -0.00007 -0.00044 0.00000 131 4XX 0.00000 0.00003 0.00000 0.00001 0.00000 132 4YY 0.00000 -0.00002 0.00001 0.00000 0.00000 133 4ZZ 0.00000 0.00001 -0.00001 0.00000 0.00000 134 4XY -0.00001 0.00001 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 0.00000 -0.00001 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 0.00005 0.00033 0.00002 0.00007 0.00000 139 18 H 1S 0.00003 0.00002 -0.00005 -0.00001 0.00000 140 2S 0.00049 0.00095 -0.00070 -0.00016 0.00001 141 19 C 1S 0.00005 0.00014 0.00006 0.00000 0.00000 142 2S -0.00067 -0.00172 -0.00084 0.00052 0.00001 143 2PX -0.00286 -0.00159 0.00006 -0.00087 0.00006 144 2PY 0.00053 -0.00190 -0.00080 -0.00085 0.00000 145 2PZ -0.00176 -0.00186 0.00009 0.00002 0.00003 146 3S 0.00152 -0.00475 -0.00240 0.00295 -0.00002 147 3PX -0.00654 0.00006 0.00019 -0.00303 -0.00003 148 3PY 0.00090 -0.00245 -0.00035 -0.00065 -0.00016 149 3PZ -0.00230 -0.00241 -0.00042 -0.00001 0.00040 150 4XX 0.00003 0.00037 0.00001 0.00016 -0.00001 151 4YY -0.00022 -0.00045 0.00006 -0.00027 0.00000 152 4ZZ 0.00019 0.00026 -0.00009 0.00013 0.00001 153 4XY 0.00001 -0.00011 -0.00005 -0.00003 0.00000 154 4XZ -0.00008 0.00001 0.00001 0.00002 0.00001 155 4YZ 0.00001 0.00001 -0.00004 -0.00002 0.00001 156 20 H 1S 0.00020 0.00014 -0.00008 0.00020 0.00000 157 2S 0.00139 0.00098 -0.00027 0.00093 0.00008 158 21 H 1S 0.00008 0.00028 -0.00002 0.00003 0.00000 159 2S -0.00009 0.00331 0.00025 -0.00055 -0.00010 160 22 O 1S -0.00013 0.00002 -0.00014 -0.00001 0.00000 161 2S 0.00201 -0.00029 0.00152 0.00038 0.00000 162 2PX -0.00051 0.00031 -0.00035 -0.00010 0.00000 163 2PY -0.00409 0.00075 -0.00404 0.00076 0.00000 164 2PZ 0.00004 -0.00067 -0.00095 -0.00043 0.00000 165 3S 0.01258 -0.00204 0.01008 -0.00082 -0.00008 166 3PX -0.00224 -0.00029 -0.00051 -0.00095 -0.00004 167 3PY -0.01632 0.00152 -0.01024 0.00234 -0.00009 168 3PZ 0.00063 -0.00269 -0.00332 -0.00323 0.00005 169 4XX 0.00000 -0.00005 -0.00022 0.00015 0.00000 170 4YY -0.00057 0.00000 -0.00053 0.00016 0.00000 171 4ZZ -0.00011 0.00008 -0.00014 -0.00003 0.00000 172 4XY -0.00001 0.00003 0.00006 0.00000 0.00000 173 4XZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 174 4YZ 0.00001 0.00001 0.00002 0.00000 0.00000 175 23 O 1S 0.00139 0.00022 -0.00029 0.00040 -0.00006 176 2S -0.02084 -0.00404 0.00311 -0.00486 0.00151 177 2PX 0.00470 0.00139 0.00125 0.00396 -0.00066 178 2PY 0.00326 -0.00022 0.00484 0.00030 0.00110 179 2PZ 0.00458 0.00770 0.00089 -0.00148 0.00373 180 3S -0.06870 -0.00668 0.00313 -0.01217 0.00241 181 3PX 0.00388 -0.00058 0.00099 0.00297 -0.00156 182 3PY 0.00897 -0.00057 0.01227 0.00081 0.00168 183 3PZ 0.01096 0.00931 0.00178 -0.00778 0.00590 184 4XX 0.00214 -0.00106 0.00054 0.00115 -0.00006 185 4YY 0.00077 -0.00001 -0.00025 0.00026 0.00011 186 4ZZ 0.00050 0.00104 0.00009 -0.00044 -0.00001 187 4XY 0.00024 0.00002 0.00018 0.00008 -0.00003 188 4XZ 0.00034 0.00002 0.00002 0.00014 0.00004 189 4YZ 0.00011 0.00019 0.00008 0.00001 0.00015 56 57 58 59 60 56 4YY 0.00119 57 4ZZ -0.00005 0.00147 58 4XY 0.00000 0.00000 0.00154 59 4XZ 0.00000 0.00000 0.00000 0.00159 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00176 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 62 2S -0.00032 0.00024 0.00001 0.00001 0.00019 63 6 H 1S 0.00012 0.00129 0.00087 0.00053 0.00373 64 2S 0.00014 0.00239 0.00017 0.00010 0.00067 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 0.00000 0.00001 0.00000 -0.00002 0.00000 71 3PX 0.00000 0.00007 0.00000 0.00000 -0.00001 72 3PY 0.00001 0.00000 0.00000 -0.00001 0.00001 73 3PZ -0.00002 0.00008 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 0.00001 0.00000 0.00001 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 -0.00001 0.00011 0.00000 -0.00001 0.00000 88 3PX -0.00004 0.00017 0.00000 0.00004 0.00000 89 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00004 90 3PZ -0.00004 0.00029 0.00000 0.00008 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 0.00011 -0.00003 0.00000 -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 0.00000 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 0.00000 0.00003 0.00000 0.00001 0.00000 109 3PX 0.00001 -0.00002 0.00000 0.00001 0.00000 110 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 111 3PZ 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00001 0.00002 0.00000 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 0.00000 0.00001 -0.00001 -0.00001 0.00000 128 3PX -0.00002 0.00001 -0.00001 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00001 0.00000 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 -0.00001 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00001 0.00001 0.00002 0.00001 0.00001 143 2PX -0.00002 0.00003 0.00004 0.00005 0.00003 144 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 145 2PZ -0.00001 0.00002 0.00004 0.00003 0.00001 146 3S -0.00007 0.00008 0.00007 -0.00003 0.00007 147 3PX -0.00016 0.00043 0.00009 0.00008 0.00004 148 3PY 0.00002 0.00008 -0.00008 -0.00005 -0.00004 149 3PZ -0.00011 -0.00004 0.00005 -0.00002 0.00002 150 4XX 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00012 -0.00001 -0.00005 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00001 0.00003 0.00000 0.00001 -0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 163 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 164 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 165 3S 0.00012 0.00002 0.00001 -0.00002 0.00001 166 3PX 0.00012 0.00007 0.00010 0.00000 0.00007 167 3PY 0.00034 0.00001 0.00016 -0.00003 0.00008 168 3PZ 0.00003 -0.00003 0.00003 0.00001 -0.00002 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 -0.00005 -0.00006 -0.00002 176 2S -0.00016 -0.00001 0.00098 0.00127 0.00040 177 2PX -0.00043 0.00089 0.00071 0.00313 0.00088 178 2PY 0.00014 0.00010 0.00022 0.00094 0.00011 179 2PZ -0.00025 -0.00025 0.00102 -0.00018 -0.00003 180 3S -0.00001 -0.00012 0.00120 0.00092 0.00062 181 3PX -0.00129 0.00280 0.00014 0.00121 0.00055 182 3PY -0.00053 0.00019 0.00072 0.00068 0.00036 183 3PZ -0.00084 -0.00159 0.00063 0.00019 0.00005 184 4XX -0.00001 0.00005 0.00003 0.00006 -0.00001 185 4YY -0.00004 0.00001 0.00002 0.00008 0.00001 186 4ZZ 0.00001 0.00000 -0.00001 -0.00001 0.00000 187 4XY 0.00001 0.00001 -0.00001 0.00014 -0.00002 188 4XZ -0.00002 -0.00001 0.00003 0.00003 -0.00001 189 4YZ 0.00000 -0.00001 -0.00002 -0.00001 0.00000 61 62 63 64 65 61 5 H 1S 0.21633 62 2S 0.10365 0.13909 63 6 H 1S 0.00000 -0.00015 0.21633 64 2S -0.00015 -0.00131 0.10363 0.13905 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05295 66 2S 0.00000 0.00007 0.00000 0.00000 -0.01349 67 2PX 0.00000 -0.00008 0.00000 0.00002 0.00000 68 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 69 2PZ 0.00000 0.00005 0.00000 0.00002 0.00000 70 3S 0.00003 0.00037 0.00001 0.00020 -0.02978 71 3PX -0.00006 -0.00054 0.00001 0.00026 0.00000 72 3PY 0.00004 0.00033 0.00001 0.00032 0.00000 73 3PZ -0.00003 0.00004 0.00002 0.00051 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00099 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00134 76 4ZZ 0.00000 -0.00002 0.00000 0.00000 -0.00138 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 -0.00202 81 2S 0.00000 -0.00017 0.00000 0.00001 -0.00127 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00007 -0.00047 84 2PX 0.00000 0.00002 0.00000 -0.00008 0.00000 85 2PY 0.00000 0.00001 0.00000 0.00001 -0.00258 86 2PZ 0.00000 0.00002 0.00000 0.00005 0.00000 87 3S 0.00001 0.00020 0.00003 0.00036 -0.00031 88 3PX 0.00001 0.00026 -0.00006 -0.00054 0.00000 89 3PY 0.00001 0.00032 0.00004 0.00032 -0.00164 90 3PZ 0.00002 0.00051 -0.00003 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 -0.00025 93 4ZZ 0.00000 0.00000 0.00000 -0.00002 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 0.00019 99 11 H 1S 0.00000 0.00000 -0.00001 -0.00024 0.00000 100 2S 0.00000 -0.00006 -0.00034 0.00005 0.00000 101 12 H 1S -0.00001 -0.00024 0.00000 0.00000 0.00000 102 2S -0.00035 0.00005 0.00000 -0.00006 0.00017 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00003 0.00000 -0.00018 0.00000 105 2PX 0.00000 0.00001 -0.00001 -0.00007 0.00000 106 2PY 0.00000 -0.00002 0.00000 0.00004 0.00000 107 2PZ 0.00000 -0.00003 0.00000 0.00025 0.00000 108 3S 0.00002 0.00066 -0.00046 -0.00187 0.00002 109 3PX -0.00001 -0.00021 -0.00025 0.00064 0.00001 110 3PY 0.00000 -0.00007 -0.00009 0.00010 0.00001 111 3PZ -0.00001 -0.00023 -0.00032 -0.00029 0.00001 112 4XX 0.00000 0.00001 0.00000 -0.00011 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00007 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 -0.00001 0.00000 119 2S 0.00000 0.00002 0.00001 -0.00034 0.00000 120 15 H 1S 0.00000 -0.00002 0.00000 0.00089 0.00000 121 2S -0.00001 -0.00055 0.00067 0.00707 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00018 0.00000 0.00003 0.00000 124 2PX -0.00001 -0.00007 0.00000 0.00001 0.00000 125 2PY 0.00000 0.00004 0.00000 -0.00002 0.00000 126 2PZ 0.00000 0.00025 0.00000 -0.00003 0.00000 127 3S -0.00046 -0.00187 0.00002 0.00067 0.00004 128 3PX -0.00025 0.00064 -0.00001 -0.00021 0.00006 129 3PY -0.00009 0.00010 0.00000 -0.00007 0.00000 130 3PZ -0.00032 -0.00029 -0.00001 -0.00023 0.00010 131 4XX 0.00000 -0.00011 0.00000 0.00001 0.00000 132 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00007 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 -0.00001 0.00000 0.00000 0.00000 138 2S 0.00001 -0.00034 0.00000 0.00002 0.00000 139 18 H 1S 0.00000 0.00089 0.00000 -0.00002 0.00000 140 2S 0.00067 0.00707 -0.00001 -0.00055 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00017 0.00000 0.00017 0.00000 143 2PX 0.00000 0.00024 0.00000 0.00024 0.00000 144 2PY 0.00000 0.00016 0.00000 0.00016 0.00000 145 2PZ 0.00000 0.00023 0.00000 0.00023 0.00000 146 3S 0.00012 0.00113 0.00012 0.00113 0.00000 147 3PX 0.00017 0.00157 0.00017 0.00158 0.00000 148 3PY 0.00016 0.00097 0.00016 0.00097 0.00000 149 3PZ 0.00007 0.00058 0.00007 0.00058 0.00000 150 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 151 4YY 0.00000 0.00001 0.00000 0.00001 0.00000 152 4ZZ 0.00000 -0.00002 0.00000 -0.00002 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 H 1S 0.00000 -0.00001 0.00000 -0.00001 0.00000 157 2S -0.00001 -0.00033 -0.00001 -0.00033 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00007 0.00000 0.00007 0.00000 160 22 O 1S 0.00000 0.00015 0.00000 0.00000 0.00000 161 2S -0.00006 -0.00218 0.00000 0.00002 0.00000 162 2PX -0.00004 -0.00058 0.00000 0.00007 0.00000 163 2PY -0.00001 -0.00015 0.00000 0.00013 0.00000 164 2PZ -0.00014 -0.00327 0.00000 0.00000 0.00000 165 3S -0.00289 -0.01223 0.00001 0.00004 0.00000 166 3PX -0.00009 0.00108 0.00002 0.00060 0.00000 167 3PY -0.00014 -0.00039 0.00003 0.00116 0.00000 168 3PZ -0.00282 -0.01204 0.00000 -0.00002 0.00000 169 4XX 0.00004 0.00008 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00015 0.00000 0.00002 0.00000 171 4ZZ 0.00006 0.00042 0.00000 -0.00001 0.00000 172 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 173 4XZ 0.00007 0.00010 0.00000 0.00000 0.00000 174 4YZ 0.00001 0.00004 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00015 0.00000 176 2S 0.00000 0.00002 -0.00006 -0.00219 0.00000 177 2PX 0.00000 0.00007 -0.00004 -0.00059 0.00000 178 2PY 0.00000 0.00013 -0.00001 -0.00015 0.00000 179 2PZ 0.00000 0.00000 -0.00014 -0.00327 0.00000 180 3S 0.00001 0.00005 -0.00289 -0.01224 0.00000 181 3PX 0.00002 0.00060 -0.00009 0.00107 0.00000 182 3PY 0.00003 0.00116 -0.00014 -0.00039 0.00000 183 3PZ 0.00000 -0.00002 -0.00282 -0.01202 0.00000 184 4XX 0.00000 0.00000 0.00004 0.00008 0.00000 185 4YY 0.00000 0.00002 0.00000 0.00015 0.00000 186 4ZZ 0.00000 -0.00001 0.00006 0.00042 0.00000 187 4XY 0.00000 0.00000 0.00001 0.00003 0.00000 188 4XZ 0.00000 0.00000 0.00007 0.00010 0.00000 189 4YZ 0.00000 0.00000 0.00001 0.00004 0.00000 66 67 68 69 70 66 2S 0.32501 67 2PX 0.00000 0.36342 68 2PY 0.00000 0.00000 0.41332 69 2PZ 0.00000 0.00000 0.00000 0.39763 70 3S 0.19852 0.00000 0.00000 0.00000 0.24268 71 3PX 0.00000 0.12725 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.07745 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.07063 0.00000 74 4XX -0.00888 0.00000 0.00000 0.00000 -0.00516 75 4YY -0.00218 0.00000 0.00000 0.00000 -0.00166 76 4ZZ -0.00161 0.00000 0.00000 0.00000 -0.00035 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 0.03149 0.01814 0.02475 0.05559 0.04384 81 2S 0.01259 0.01205 0.01569 0.03695 0.03818 82 9 C 1S -0.00047 0.00000 -0.00258 0.00000 -0.00031 83 2S 0.00944 0.00000 0.03986 0.00000 0.01124 84 2PX 0.00000 0.01700 0.00000 0.00000 -0.00001 85 2PY 0.03986 0.00000 0.09659 0.00000 0.03186 86 2PZ 0.00000 0.00000 0.00000 0.00487 0.00000 87 3S 0.01123 0.00001 0.03184 0.00000 -0.00469 88 3PX 0.00000 0.02856 0.00000 0.00000 -0.00001 89 3PY 0.02304 0.00000 0.01794 0.00000 0.01201 90 3PZ 0.00000 0.00000 0.00000 0.01310 0.00000 91 4XX -0.00038 0.00000 -0.00085 0.00000 -0.00089 92 4YY 0.00350 0.00000 0.00213 0.00000 0.00371 93 4ZZ -0.00051 0.00000 -0.00132 0.00000 -0.00191 94 4XY 0.00000 0.00210 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 0.00201 0.00000 97 10 H 1S -0.00017 -0.00002 -0.00056 -0.00012 -0.00419 98 2S -0.00256 -0.00052 -0.00815 -0.00191 -0.01671 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00014 100 2S 0.00013 0.00000 0.00051 0.00003 0.00198 101 12 H 1S -0.00017 -0.00001 -0.00045 -0.00024 -0.00377 102 2S -0.00257 0.00006 -0.00632 -0.00279 -0.01258 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 104 2S 0.00000 -0.00001 0.00000 0.00000 -0.00039 105 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00086 106 2PY 0.00000 0.00001 0.00001 -0.00002 -0.00022 107 2PZ -0.00001 -0.00002 -0.00001 0.00000 -0.00060 108 3S -0.00042 -0.00039 -0.00030 -0.00020 -0.00439 109 3PX -0.00020 -0.00009 -0.00046 0.00011 -0.00341 110 3PY -0.00024 0.00051 0.00007 -0.00086 -0.00133 111 3PZ -0.00018 -0.00020 -0.00030 0.00004 -0.00199 112 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00004 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 116 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 117 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 119 2S 0.00001 0.00015 -0.00002 -0.00003 0.00065 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 121 2S 0.00000 0.00000 0.00000 -0.00001 0.00028 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 123 2S -0.00004 -0.00009 0.00000 -0.00012 -0.00047 124 2PX -0.00008 0.00002 0.00000 -0.00031 0.00035 125 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 126 2PZ -0.00016 -0.00019 0.00000 -0.00028 -0.00160 127 3S -0.00066 -0.00255 0.00001 -0.00116 0.00222 128 3PX -0.00109 0.00015 0.00003 -0.00344 0.00148 129 3PY 0.00003 0.00006 0.00011 0.00005 0.00006 130 3PZ -0.00166 -0.00039 -0.00001 -0.00190 -0.00185 131 4XX 0.00000 -0.00002 0.00000 0.00001 -0.00004 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00007 133 4ZZ 0.00001 0.00006 0.00000 0.00003 0.00019 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00001 0.00002 0.00000 0.00003 0.00004 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00016 138 2S -0.00005 -0.00052 0.00001 0.00011 -0.00131 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00006 140 2S 0.00013 0.00022 0.00002 0.00019 0.00094 141 19 C 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 0.00001 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 145 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 146 3S -0.00002 -0.00024 0.00000 -0.00002 0.00002 147 3PX -0.00003 0.00053 0.00002 0.00008 0.00017 148 3PY 0.00000 0.00004 0.00000 0.00000 0.00013 149 3PZ -0.00002 -0.00026 0.00001 0.00000 0.00005 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00015 157 2S -0.00001 0.00050 -0.00004 0.00000 -0.00179 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00001 0.00000 0.00000 0.00004 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 -0.00010 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00018 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00029 165 3S -0.00004 -0.00014 0.00000 -0.00011 -0.00057 166 3PX -0.00012 -0.00028 -0.00001 -0.00020 0.00160 167 3PY 0.00000 -0.00004 -0.00001 -0.00003 0.00005 168 3PZ -0.00008 -0.00008 -0.00001 0.00003 0.00200 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00002 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00000 0.00000 0.00017 181 3PX 0.00001 0.00004 0.00000 0.00003 0.00011 182 3PY 0.00000 -0.00003 -0.00001 0.00000 0.00008 183 3PZ 0.00000 0.00006 0.00001 0.00001 0.00001 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3PX 0.15167 72 3PY 0.00000 0.05599 73 3PZ 0.00000 0.00000 0.06052 74 4XX 0.00000 0.00000 0.00000 0.00073 75 4YY 0.00000 0.00000 0.00000 0.00003 0.00109 76 4ZZ 0.00000 0.00000 0.00000 0.00008 -0.00017 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 0.00880 0.01007 0.02196 -0.00032 -0.00076 81 2S 0.00852 0.00797 0.01784 0.00039 -0.00120 82 9 C 1S 0.00000 -0.00164 0.00000 0.00000 -0.00025 83 2S 0.00000 0.02304 0.00000 -0.00038 0.00350 84 2PX 0.02856 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.01795 0.00000 -0.00085 0.00213 86 2PZ 0.00000 0.00000 0.01310 0.00000 0.00000 87 3S 0.00001 0.01201 0.00000 -0.00089 0.00372 88 3PX 0.05008 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00204 0.00000 -0.00071 0.00108 90 3PZ 0.00000 0.00000 0.01631 0.00000 0.00000 91 4XX 0.00000 -0.00071 0.00000 0.00002 -0.00006 92 4YY 0.00000 0.00108 0.00000 -0.00006 -0.00008 93 4ZZ 0.00000 -0.00198 0.00000 0.00001 -0.00001 94 4XY 0.00132 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 0.00045 0.00000 0.00000 97 10 H 1S 0.00002 -0.00349 0.00027 0.00000 0.00002 98 2S -0.00040 -0.01357 0.00063 0.00011 -0.00016 99 11 H 1S 0.00000 0.00033 -0.00001 0.00000 0.00000 100 2S -0.00003 0.00371 0.00008 0.00000 -0.00001 101 12 H 1S 0.00002 -0.00018 -0.00156 0.00000 0.00008 102 2S 0.00033 -0.00268 -0.00479 -0.00002 0.00091 103 13 C 1S 0.00002 0.00001 0.00001 0.00000 0.00000 104 2S -0.00043 -0.00016 -0.00004 0.00000 0.00000 105 2PX -0.00038 -0.00031 -0.00048 0.00000 0.00000 106 2PY 0.00026 0.00009 -0.00050 0.00000 0.00000 107 2PZ -0.00047 -0.00065 0.00004 0.00000 0.00000 108 3S -0.00237 -0.00183 -0.00024 0.00003 0.00003 109 3PX -0.00037 -0.00113 -0.00128 0.00001 -0.00001 110 3PY 0.00214 -0.00002 -0.00241 0.00000 0.00004 111 3PZ -0.00093 -0.00161 0.00010 0.00001 -0.00001 112 4XX 0.00003 -0.00005 -0.00002 0.00000 0.00000 113 4YY -0.00004 0.00003 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00002 0.00005 0.00000 0.00000 115 4XY 0.00001 0.00000 0.00002 0.00000 0.00000 116 4XZ -0.00001 -0.00002 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00001 -0.00001 0.00000 0.00000 118 14 H 1S 0.00010 -0.00002 0.00003 0.00000 0.00000 119 2S 0.00191 -0.00035 -0.00010 0.00000 0.00000 120 15 H 1S 0.00000 0.00001 0.00001 0.00000 0.00000 121 2S 0.00003 0.00029 0.00014 0.00000 0.00000 122 16 C 1S 0.00009 0.00000 0.00004 0.00000 0.00000 123 2S -0.00146 -0.00004 -0.00043 0.00000 0.00000 124 2PX 0.00045 -0.00005 0.00016 0.00000 0.00000 125 2PY 0.00002 0.00016 -0.00003 0.00000 0.00000 126 2PZ -0.00203 -0.00013 -0.00095 0.00002 0.00000 127 3S -0.00921 -0.00016 0.00284 0.00008 -0.00012 128 3PX 0.00060 -0.00004 -0.00115 0.00007 -0.00009 129 3PY 0.00013 0.00100 -0.00005 0.00000 0.00000 130 3PZ -0.00171 -0.00019 -0.00103 0.00019 -0.00010 131 4XX -0.00025 -0.00001 0.00012 0.00000 0.00000 132 4YY -0.00001 0.00000 -0.00007 0.00000 0.00000 133 4ZZ 0.00049 0.00001 0.00006 0.00000 0.00000 134 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 135 4XZ 0.00004 0.00000 0.00006 0.00000 0.00000 136 4YZ 0.00000 -0.00004 0.00000 0.00000 0.00000 137 17 H 1S -0.00087 -0.00001 -0.00002 0.00000 0.00000 138 2S -0.00288 0.00000 -0.00055 -0.00001 0.00000 139 18 H 1S 0.00008 0.00003 0.00008 0.00000 0.00000 140 2S 0.00158 0.00036 0.00037 0.00000 0.00000 141 19 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 142 2S -0.00025 0.00000 -0.00003 0.00000 0.00000 143 2PX -0.00022 -0.00001 -0.00002 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 145 2PZ -0.00014 0.00001 0.00000 0.00000 0.00000 146 3S -0.00208 0.00000 -0.00027 0.00000 0.00000 147 3PX 0.00239 0.00009 0.00059 0.00001 0.00000 148 3PY 0.00013 -0.00004 0.00006 0.00000 0.00000 149 3PZ -0.00089 0.00004 -0.00001 0.00001 0.00000 150 4XX 0.00006 0.00000 0.00002 0.00000 0.00000 151 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 152 4ZZ -0.00003 0.00000 -0.00001 0.00000 0.00000 153 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S -0.00044 0.00001 0.00000 0.00000 0.00000 157 2S 0.00120 -0.00005 -0.00002 0.00001 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00032 0.00001 0.00008 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00001 0.00000 0.00000 161 2S -0.00008 0.00000 -0.00013 0.00000 0.00000 162 2PX -0.00018 -0.00001 0.00017 0.00000 0.00000 163 2PY -0.00004 -0.00001 -0.00003 0.00000 0.00000 164 2PZ 0.00008 -0.00003 0.00031 0.00000 0.00000 165 3S -0.00076 0.00000 -0.00062 0.00000 0.00000 166 3PX -0.00069 -0.00007 0.00121 0.00003 0.00000 167 3PY -0.00039 -0.00006 -0.00021 0.00000 0.00000 168 3PZ 0.00100 -0.00014 0.00138 0.00002 0.00000 169 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 170 4YY -0.00005 0.00000 -0.00002 0.00000 0.00000 171 4ZZ 0.00003 0.00000 0.00001 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00006 0.00000 0.00002 0.00000 0.00000 174 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S -0.00001 0.00001 0.00002 0.00000 0.00000 177 2PX 0.00006 0.00000 0.00005 0.00000 0.00000 178 2PY -0.00002 -0.00001 0.00000 0.00000 0.00000 179 2PZ 0.00010 0.00000 0.00002 0.00000 0.00000 180 3S -0.00013 -0.00001 0.00011 0.00000 0.00000 181 3PX 0.00073 0.00007 0.00049 0.00000 0.00000 182 3PY -0.00038 -0.00006 -0.00003 0.00000 0.00000 183 3PZ 0.00118 0.00006 0.00020 0.00000 0.00000 184 4XX -0.00001 0.00000 -0.00001 0.00000 0.00000 185 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00002 0.00001 0.00001 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4ZZ 0.00107 77 4XY 0.00000 0.00080 78 4XZ 0.00000 0.00000 0.00070 79 4YZ 0.00000 0.00000 0.00000 0.00133 80 8 H 1S 0.00155 0.00081 0.00152 0.00264 0.21711 81 2S 0.00217 0.00018 0.00026 0.00060 0.11549 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00051 0.00000 0.00000 0.00000 -0.00017 84 2PX 0.00000 0.00210 0.00000 0.00000 -0.00002 85 2PY -0.00132 0.00000 0.00000 0.00000 -0.00056 86 2PZ 0.00000 0.00000 0.00000 0.00201 -0.00012 87 3S -0.00191 0.00000 0.00000 0.00000 -0.00419 88 3PX 0.00000 0.00132 0.00000 0.00000 0.00002 89 3PY -0.00198 0.00000 0.00000 0.00000 -0.00349 90 3PZ 0.00000 0.00000 0.00000 0.00045 0.00027 91 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 92 4YY -0.00001 0.00000 0.00000 0.00000 0.00002 93 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 -0.00008 0.00000 0.00000 0.00002 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 -0.00024 0.00006 97 10 H 1S 0.00000 0.00002 0.00000 0.00006 -0.00001 98 2S 0.00015 0.00009 0.00000 0.00028 -0.00091 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 101 12 H 1S -0.00002 0.00000 0.00000 0.00006 -0.00001 102 2S -0.00054 0.00001 -0.00002 0.00015 -0.00100 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 -0.00004 -0.00002 0.00001 -0.00001 0.00000 109 3PX 0.00002 0.00000 0.00000 -0.00003 0.00000 110 3PY -0.00005 0.00001 -0.00001 0.00000 0.00000 111 3PZ -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00001 0.00000 0.00000 124 2PX 0.00003 0.00000 0.00003 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00002 0.00000 0.00004 0.00000 0.00000 127 3S 0.00015 0.00000 0.00009 0.00000 0.00007 128 3PX 0.00020 0.00000 0.00010 -0.00001 0.00012 129 3PY 0.00000 0.00002 0.00000 -0.00006 0.00001 130 3PZ 0.00009 0.00000 0.00014 0.00000 0.00008 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 -0.00001 -0.00003 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00000 0.00000 0.00000 0.00000 141 19 C 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 -0.00001 147 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 149 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00002 0.00000 0.00000 0.00000 0.00013 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S -0.00001 0.00000 0.00000 0.00000 0.00000 166 3PX -0.00004 -0.00001 -0.00001 0.00000 -0.00001 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ -0.00002 -0.00001 0.00000 0.00000 -0.00004 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.16459 82 9 C 1S 0.00019 2.05295 83 2S -0.00256 -0.01349 0.32503 84 2PX -0.00052 0.00000 0.00000 0.36337 85 2PY -0.00814 0.00000 0.00000 0.00000 0.41334 86 2PZ -0.00192 0.00000 0.00000 0.00000 0.00000 87 3S -0.01671 -0.02978 0.19849 0.00000 0.00000 88 3PX -0.00040 0.00000 0.00000 0.12720 0.00000 89 3PY -0.01356 0.00000 0.00000 0.00000 0.07743 90 3PZ 0.00062 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00011 -0.00099 -0.00888 0.00000 0.00000 92 4YY -0.00016 -0.00134 -0.00217 0.00000 0.00000 93 4ZZ 0.00015 -0.00138 -0.00161 0.00000 0.00000 94 4XY 0.00009 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00028 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00091 -0.00202 0.03148 0.01811 0.02484 98 2S -0.00540 -0.00127 0.01258 0.01203 0.01575 99 11 H 1S 0.00000 0.00000 -0.00017 -0.00001 -0.00045 100 2S -0.00014 0.00017 -0.00257 0.00006 -0.00632 101 12 H 1S -0.00094 0.00000 0.00000 0.00000 0.00000 102 2S -0.00541 0.00000 0.00013 0.00000 0.00051 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00004 -0.00009 0.00000 105 2PX 0.00000 0.00000 -0.00008 0.00002 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 -0.00016 -0.00019 0.00000 108 3S -0.00001 0.00004 -0.00066 -0.00255 0.00001 109 3PX -0.00004 0.00006 -0.00109 0.00015 0.00003 110 3PY -0.00001 0.00000 0.00003 0.00006 0.00011 111 3PZ -0.00007 0.00010 -0.00166 -0.00039 -0.00001 112 4XX 0.00000 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 0.00001 0.00006 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00001 0.00002 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 119 2S 0.00001 0.00000 -0.00005 -0.00052 0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00002 0.00000 0.00013 0.00022 0.00002 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00008 0.00000 0.00000 -0.00001 0.00000 124 2PX 0.00017 0.00000 0.00000 -0.00001 -0.00001 125 2PY 0.00001 0.00000 0.00000 0.00001 0.00001 126 2PZ 0.00022 0.00000 -0.00001 -0.00002 -0.00001 127 3S 0.00129 0.00002 -0.00041 -0.00039 -0.00030 128 3PX 0.00155 0.00001 -0.00020 -0.00009 -0.00046 129 3PY 0.00015 0.00001 -0.00024 0.00051 0.00007 130 3PZ 0.00141 0.00001 -0.00017 -0.00020 -0.00030 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 -0.00002 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 0.00001 0.00015 -0.00002 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00017 0.00000 0.00000 0.00000 0.00000 141 19 C 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 -0.00013 0.00000 -0.00002 -0.00024 0.00000 147 3PX 0.00002 0.00000 -0.00003 0.00053 0.00002 148 3PY 0.00011 0.00000 0.00000 0.00004 0.00000 149 3PZ -0.00018 0.00000 -0.00002 -0.00026 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 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 157 2S 0.00095 0.00000 -0.00001 0.00050 -0.00004 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00001 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S -0.00001 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00024 0.00000 0.00000 -0.00001 0.00000 166 3PX 0.00005 0.00000 0.00001 0.00004 0.00000 167 3PY 0.00000 0.00000 0.00000 -0.00003 -0.00001 168 3PZ -0.00013 0.00000 0.00000 0.00006 0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00001 0.00000 -0.00004 -0.00014 0.00000 181 3PX -0.00002 0.00000 -0.00012 -0.00028 -0.00001 182 3PY 0.00001 0.00000 0.00000 -0.00004 -0.00001 183 3PZ -0.00003 0.00000 -0.00008 -0.00008 -0.00001 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 2PZ 0.39764 87 3S 0.00000 0.24258 88 3PX 0.00000 0.00000 0.15159 89 3PY 0.00000 0.00000 0.00000 0.05596 90 3PZ 0.07063 0.00000 0.00000 0.00000 0.06049 91 4XX 0.00000 -0.00517 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00166 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.00036 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 0.05553 0.04384 0.00878 0.01010 0.02194 98 2S 0.03691 0.03818 0.00850 0.00800 0.01782 99 11 H 1S -0.00024 -0.00377 0.00002 -0.00018 -0.00156 100 2S -0.00280 -0.01257 0.00033 -0.00267 -0.00480 101 12 H 1S 0.00000 0.00014 0.00000 0.00033 -0.00001 102 2S 0.00003 0.00198 -0.00003 0.00371 0.00008 103 13 C 1S 0.00000 0.00002 0.00009 0.00000 0.00004 104 2S -0.00012 -0.00047 -0.00146 -0.00004 -0.00043 105 2PX -0.00031 0.00035 0.00045 -0.00005 0.00015 106 2PY 0.00000 -0.00002 0.00002 0.00016 -0.00003 107 2PZ -0.00028 -0.00160 -0.00203 -0.00012 -0.00095 108 3S -0.00116 0.00222 -0.00920 -0.00015 0.00282 109 3PX -0.00344 0.00148 0.00060 -0.00004 -0.00115 110 3PY 0.00004 0.00005 0.00013 0.00099 -0.00005 111 3PZ -0.00190 -0.00185 -0.00171 -0.00018 -0.00104 112 4XX 0.00001 -0.00004 -0.00025 -0.00001 0.00012 113 4YY 0.00000 -0.00007 -0.00001 0.00000 -0.00007 114 4ZZ 0.00003 0.00019 0.00049 0.00001 0.00006 115 4XY 0.00000 0.00000 0.00000 -0.00002 0.00000 116 4XZ 0.00003 0.00004 0.00004 0.00000 0.00006 117 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 118 14 H 1S 0.00000 -0.00016 -0.00087 -0.00001 -0.00002 119 2S 0.00011 -0.00131 -0.00289 0.00000 -0.00055 120 15 H 1S 0.00000 0.00006 0.00008 0.00003 0.00008 121 2S 0.00019 0.00094 0.00158 0.00035 0.00037 122 16 C 1S 0.00000 0.00002 0.00002 0.00001 0.00000 123 2S 0.00000 -0.00039 -0.00043 -0.00016 -0.00004 124 2PX 0.00000 -0.00086 -0.00038 -0.00031 -0.00048 125 2PY -0.00002 -0.00022 0.00026 0.00009 -0.00050 126 2PZ 0.00000 -0.00060 -0.00047 -0.00065 0.00004 127 3S -0.00020 -0.00439 -0.00237 -0.00184 -0.00023 128 3PX 0.00011 -0.00341 -0.00037 -0.00113 -0.00128 129 3PY -0.00087 -0.00133 0.00214 -0.00002 -0.00241 130 3PZ 0.00004 -0.00199 -0.00092 -0.00161 0.00010 131 4XX 0.00000 -0.00001 0.00003 -0.00005 -0.00002 132 4YY 0.00000 0.00001 -0.00004 0.00003 0.00000 133 4ZZ 0.00000 0.00004 0.00000 0.00002 0.00005 134 4XY 0.00000 0.00001 0.00001 0.00000 0.00002 135 4XZ 0.00000 -0.00002 -0.00001 -0.00002 0.00000 136 4YZ 0.00000 -0.00001 0.00000 0.00001 -0.00001 137 17 H 1S 0.00000 0.00005 0.00010 -0.00002 0.00003 138 2S -0.00003 0.00065 0.00191 -0.00035 -0.00010 139 18 H 1S 0.00000 0.00001 0.00000 0.00001 0.00001 140 2S -0.00001 0.00028 0.00003 0.00029 0.00014 141 19 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 142 2S 0.00000 0.00000 -0.00025 0.00000 -0.00003 143 2PX 0.00000 0.00001 -0.00022 -0.00001 -0.00002 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00001 145 2PZ 0.00000 -0.00005 -0.00014 0.00001 0.00000 146 3S -0.00002 0.00002 -0.00208 0.00000 -0.00027 147 3PX 0.00008 0.00017 0.00238 0.00009 0.00059 148 3PY 0.00000 0.00013 0.00013 -0.00004 0.00006 149 3PZ 0.00000 0.00005 -0.00089 0.00004 -0.00001 150 4XX 0.00000 0.00002 0.00006 0.00000 0.00002 151 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 152 4ZZ 0.00000 -0.00001 -0.00003 0.00000 -0.00001 153 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 -0.00015 -0.00044 0.00001 0.00000 157 2S 0.00000 -0.00179 0.00120 -0.00005 -0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00004 0.00032 0.00001 0.00008 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00002 -0.00001 0.00001 0.00002 162 2PX 0.00000 0.00001 0.00006 0.00000 0.00005 163 2PY 0.00000 0.00000 -0.00002 -0.00001 0.00000 164 2PZ 0.00000 0.00000 0.00010 0.00000 0.00002 165 3S 0.00000 0.00017 -0.00013 -0.00001 0.00011 166 3PX 0.00003 0.00011 0.00073 0.00007 0.00048 167 3PY 0.00000 0.00008 -0.00037 -0.00006 -0.00003 168 3PZ 0.00001 0.00001 0.00118 0.00006 0.00020 169 4XX 0.00000 0.00000 -0.00001 0.00000 -0.00001 170 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00002 0.00001 0.00001 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00001 176 2S 0.00000 -0.00010 -0.00008 0.00000 -0.00013 177 2PX 0.00000 0.00018 -0.00018 -0.00001 0.00017 178 2PY 0.00000 0.00001 -0.00004 -0.00001 -0.00003 179 2PZ 0.00000 0.00029 0.00008 -0.00003 0.00031 180 3S -0.00011 -0.00057 -0.00076 0.00000 -0.00062 181 3PX -0.00020 0.00160 -0.00068 -0.00007 0.00121 182 3PY -0.00003 0.00005 -0.00039 -0.00006 -0.00021 183 3PZ 0.00003 0.00200 0.00100 -0.00014 0.00137 184 4XX 0.00000 0.00002 -0.00001 0.00000 0.00000 185 4YY 0.00000 0.00000 -0.00005 0.00000 -0.00002 186 4ZZ 0.00000 -0.00001 0.00003 0.00000 0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00001 0.00006 0.00000 0.00002 189 4YZ 0.00000 0.00001 -0.00001 0.00000 0.00000 91 92 93 94 95 91 4XX 0.00073 92 4YY 0.00003 0.00109 93 4ZZ 0.00008 -0.00017 0.00107 94 4XY 0.00000 0.00000 0.00000 0.00080 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00070 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00033 -0.00075 0.00154 0.00081 0.00152 98 2S 0.00038 -0.00119 0.00216 0.00018 0.00026 99 11 H 1S 0.00000 0.00008 -0.00002 0.00000 0.00000 100 2S -0.00002 0.00091 -0.00054 0.00001 -0.00002 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 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 0.00001 0.00000 0.00001 105 2PX 0.00000 0.00000 0.00003 0.00000 0.00003 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00002 0.00000 0.00002 0.00000 0.00004 108 3S 0.00008 -0.00012 0.00015 0.00000 0.00009 109 3PX 0.00007 -0.00009 0.00020 0.00000 0.00010 110 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 111 3PZ 0.00019 -0.00010 0.00009 0.00000 0.00014 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 -0.00001 0.00000 0.00002 -0.00001 -0.00003 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 -0.00002 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 0.00003 0.00003 -0.00004 -0.00002 0.00001 128 3PX 0.00001 -0.00001 0.00002 0.00000 0.00000 129 3PY 0.00000 0.00004 -0.00005 0.00001 -0.00001 130 3PZ 0.00001 -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 0.00000 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 C 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 0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00000 0.00002 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 181 3PX 0.00003 0.00000 -0.00004 -0.00001 -0.00001 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00002 0.00000 -0.00002 -0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4YZ 0.00133 97 10 H 1S 0.00264 0.21712 98 2S 0.00060 0.11550 0.16461 99 11 H 1S 0.00006 -0.00001 -0.00094 0.21686 100 2S 0.00015 -0.00100 -0.00541 0.11422 0.16206 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 -0.00014 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00017 104 2S 0.00000 0.00000 0.00008 -0.00012 -0.00240 105 2PX 0.00000 0.00000 0.00017 -0.00019 -0.00316 106 2PY 0.00000 0.00000 0.00001 -0.00029 -0.00449 107 2PZ 0.00000 0.00000 0.00022 -0.00008 -0.00120 108 3S 0.00000 0.00007 0.00129 -0.00437 -0.01596 109 3PX -0.00001 0.00012 0.00155 -0.00234 -0.00736 110 3PY -0.00006 0.00001 0.00015 -0.00115 -0.00497 111 3PZ 0.00000 0.00008 0.00141 -0.00094 -0.00274 112 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00024 113 4YY 0.00000 0.00000 0.00000 0.00005 0.00067 114 4ZZ 0.00000 0.00000 -0.00002 -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 0.00000 0.00000 -0.00013 119 2S 0.00000 0.00000 -0.00002 -0.00018 -0.00058 120 15 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00031 121 2S 0.00000 0.00000 -0.00017 -0.00042 -0.00063 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00007 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00003 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00030 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 127 3S -0.00001 0.00000 -0.00001 0.00008 0.00141 128 3PX -0.00003 0.00000 -0.00004 0.00000 0.00013 129 3PY 0.00000 0.00000 -0.00001 0.00025 0.00311 130 3PZ -0.00001 0.00000 -0.00007 0.00000 0.00010 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 -0.00001 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 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00001 0.00000 -0.00011 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00002 0.00000 -0.00017 141 19 C 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 -0.00013 0.00000 -0.00002 147 3PX 0.00000 0.00000 0.00002 0.00000 -0.00004 148 3PY 0.00000 0.00001 0.00011 0.00000 -0.00004 149 3PZ 0.00000 -0.00004 -0.00018 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 H 1S 0.00000 0.00000 0.00004 0.00000 0.00000 157 2S 0.00000 0.00013 0.00095 0.00000 -0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 166 3PX 0.00000 0.00000 -0.00002 0.00000 -0.00001 167 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 168 3PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 -0.00001 0.00000 0.00009 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00003 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00008 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 180 3S 0.00000 0.00000 0.00024 -0.00001 0.00068 181 3PX 0.00000 -0.00001 0.00005 -0.00005 0.00025 182 3PY 0.00000 0.00000 0.00000 -0.00001 0.00051 183 3PZ 0.00000 -0.00004 -0.00013 0.00000 0.00013 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00002 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 186 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.21686 102 2S 0.11421 0.16207 103 13 C 1S 0.00000 0.00000 2.05114 104 2S 0.00000 0.00007 -0.01174 0.30652 105 2PX 0.00000 0.00003 0.00000 0.00000 0.39666 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 0.00001 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 -0.00380 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 -0.00153 0.02607 0.07271 119 2S 0.00000 -0.00011 -0.00059 0.00979 0.04904 120 15 H 1S 0.00000 0.00000 -0.00159 0.02648 0.00050 121 2S 0.00000 -0.00017 -0.00053 0.00943 0.00042 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 -0.00317 0.00000 0.00000 0.00038 125 2PY -0.00029 -0.00448 -0.00115 0.02418 0.00000 126 2PZ -0.00008 -0.00121 0.00000 0.00000 0.00000 127 3S -0.00437 -0.01596 0.00035 0.00318 0.00000 128 3PX -0.00235 -0.00737 0.00000 0.00000 -0.00172 129 3PY -0.00114 -0.00495 -0.00135 0.01982 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 0.00000 -0.00013 0.00000 -0.00013 -0.00013 138 2S -0.00018 -0.00059 0.00015 -0.00246 -0.00140 139 18 H 1S -0.00001 -0.00031 0.00000 -0.00012 0.00000 140 2S -0.00041 -0.00063 0.00011 -0.00196 -0.00005 141 19 C 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 0.00000 0.00000 0.00000 147 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 148 3PY 0.00000 -0.00004 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00009 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00008 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 165 3S -0.00002 0.00068 0.00000 0.00000 0.00000 166 3PX -0.00005 0.00025 0.00000 0.00000 0.00000 167 3PY -0.00001 0.00051 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00013 0.00000 0.00000 0.00000 169 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 170 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00001 181 3PX 0.00000 -0.00001 0.00000 0.00000 0.00002 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2PY 0.38322 107 2PZ 0.00000 0.39949 108 3S 0.00000 0.00000 0.32367 109 3PX 0.00000 0.00000 0.00000 0.09296 110 3PY 0.09883 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 -0.00040 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 0.00937 0.01239 0.03099 0.05088 0.00701 119 2S 0.00577 0.00829 0.00326 0.05235 0.00597 120 15 H 1S 0.01123 0.08410 0.03103 0.00035 0.00734 121 2S 0.00730 0.05746 0.00189 0.00051 0.00718 122 16 C 1S -0.00115 0.00000 0.00035 0.00000 -0.00135 123 2S 0.02418 0.00000 0.00318 0.00000 0.01981 124 2PX 0.00000 0.00000 0.00000 -0.00173 0.00000 125 2PY 0.07982 0.00000 0.02780 0.00000 0.03352 126 2PZ 0.00000 0.00030 0.00000 0.00000 0.00000 127 3S 0.02779 0.00000 -0.00832 0.00000 0.01462 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 -0.00105 0.00000 0.00000 0.00000 131 4XX -0.00065 0.00000 -0.00141 0.00000 -0.00148 132 4YY 0.00261 0.00000 0.00399 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 -0.00032 -0.00003 -0.00221 -0.00151 -0.00178 138 2S -0.00469 -0.00047 -0.01002 -0.00401 -0.00596 139 18 H 1S -0.00035 -0.00014 -0.00157 -0.00001 -0.00260 140 2S -0.00512 -0.00186 -0.00363 -0.00009 -0.00801 141 19 C 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 -0.00003 -0.00002 0.00001 147 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 -0.00001 -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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00002 -0.00001 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00001 0.00001 0.00001 166 3PX 0.00000 0.00000 0.00010 0.00003 0.00002 167 3PY 0.00000 0.00000 0.00001 0.00004 0.00001 168 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00007 0.00023 0.00002 181 3PX 0.00000 0.00000 0.00023 0.00022 0.00005 182 3PY 0.00000 0.00000 -0.00003 -0.00004 0.00001 183 3PZ 0.00000 0.00000 -0.00003 -0.00003 0.00000 184 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3PZ 0.08271 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 0.00698 0.00413 -0.00084 -0.00079 0.00152 119 2S 0.00681 0.00486 -0.00160 -0.00211 0.00034 120 15 H 1S 0.05360 -0.00096 -0.00082 0.00564 0.00000 121 2S 0.05453 -0.00314 -0.00129 0.00598 0.00000 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 0.00116 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 -0.00010 0.00000 0.00003 0.00000 0.00006 138 2S -0.00085 -0.00005 -0.00006 0.00020 0.00028 139 18 H 1S -0.00140 0.00000 0.00002 0.00000 0.00000 140 2S -0.00434 0.00026 -0.00015 -0.00008 0.00000 141 19 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00002 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00005 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00010 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4XZ 0.00075 117 4YZ 0.00000 0.00092 118 14 H 1S 0.00158 0.00022 0.21404 119 2S 0.00035 0.00006 0.11478 0.16536 120 15 H 1S 0.00005 0.00190 -0.00049 -0.00773 0.21600 121 2S 0.00000 0.00043 -0.00854 -0.02592 0.11848 122 16 C 1S 0.00000 0.00000 0.00000 0.00015 0.00000 123 2S 0.00000 0.00000 -0.00013 -0.00246 -0.00012 124 2PX 0.00000 0.00000 -0.00013 -0.00141 0.00000 125 2PY 0.00000 0.00000 -0.00032 -0.00469 -0.00035 126 2PZ 0.00000 0.00118 -0.00003 -0.00047 -0.00014 127 3S 0.00000 0.00000 -0.00221 -0.01004 -0.00157 128 3PX 0.00000 0.00000 -0.00151 -0.00401 -0.00001 129 3PY 0.00000 0.00000 -0.00178 -0.00596 -0.00259 130 3PZ 0.00000 0.00073 -0.00010 -0.00085 -0.00140 131 4XX 0.00000 0.00000 0.00000 -0.00005 0.00000 132 4YY 0.00000 0.00000 0.00003 -0.00006 0.00002 133 4ZZ 0.00000 0.00000 0.00000 0.00020 0.00000 134 4XY 0.00000 0.00000 0.00006 0.00028 0.00000 135 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 136 4YZ 0.00000 -0.00016 0.00001 0.00006 0.00007 137 17 H 1S 0.00000 0.00001 -0.00006 -0.00199 0.00000 138 2S -0.00001 0.00006 -0.00199 -0.00698 0.00038 139 18 H 1S 0.00000 0.00007 0.00000 0.00038 -0.00004 140 2S 0.00000 0.00033 0.00044 0.00408 -0.00180 141 19 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 181 3PX 0.00000 0.00000 0.00000 -0.00003 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 2S 0.17432 122 16 C 1S 0.00011 2.05115 123 2S -0.00196 -0.01174 0.30652 124 2PX -0.00005 0.00000 0.00000 0.39665 125 2PY -0.00512 0.00000 0.00000 0.00000 0.38323 126 2PZ -0.00187 0.00000 0.00000 0.00000 0.00000 127 3S -0.00362 -0.03505 0.23274 0.00000 0.00000 128 3PX -0.00008 0.00000 0.00000 0.10699 0.00000 129 3PY -0.00800 0.00000 0.00000 0.00000 0.09884 130 3PZ -0.00435 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00026 -0.00132 -0.00179 0.00000 0.00000 132 4YY -0.00016 -0.00122 -0.00379 0.00000 0.00000 133 4ZZ -0.00008 -0.00138 -0.00076 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 0.00033 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00044 -0.00153 0.02607 0.07264 0.00939 138 2S 0.00408 -0.00059 0.00979 0.04900 0.00578 139 18 H 1S -0.00180 -0.00159 0.02648 0.00049 0.01128 140 2S -0.00861 -0.00053 0.00943 0.00042 0.00733 141 19 C 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 -0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00001 0.00000 166 3PX -0.00001 0.00000 0.00000 0.00002 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00004 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00020 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ -0.00006 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2PZ 0.39949 127 3S 0.00000 0.32381 128 3PX 0.00000 0.00000 0.09297 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 -0.00041 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00329 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00035 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 0.01245 0.03098 0.05084 0.00703 0.00701 138 2S 0.00832 0.00322 0.05231 0.00598 0.00684 139 18 H 1S 0.08405 0.03103 0.00035 0.00738 0.05357 140 2S 0.05743 0.00189 0.00051 0.00721 0.05449 141 19 C 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 -0.00003 -0.00002 0.00001 0.00000 147 3PX 0.00000 0.00002 0.00000 0.00000 0.00001 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00001 -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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00002 -0.00001 0.00000 -0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00007 0.00023 0.00002 0.00000 166 3PX 0.00000 0.00023 0.00022 0.00005 0.00005 167 3PY 0.00000 -0.00003 -0.00004 0.00001 0.00000 168 3PZ 0.00000 -0.00003 -0.00003 0.00000 0.00010 169 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00001 0.00001 0.00001 0.00000 181 3PX 0.00000 0.00010 0.00003 0.00002 0.00001 182 3PY 0.00000 0.00001 0.00004 0.00001 0.00000 183 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00412 -0.00084 -0.00079 0.00152 0.00159 138 2S 0.00485 -0.00159 -0.00210 0.00034 0.00035 139 18 H 1S -0.00096 -0.00082 0.00563 0.00000 0.00004 140 2S -0.00314 -0.00129 0.00598 0.00000 0.00000 141 19 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 4YZ 0.00093 137 17 H 1S 0.00022 0.21404 138 2S 0.00006 0.11477 0.16533 139 18 H 1S 0.00191 -0.00049 -0.00773 0.21600 140 2S 0.00043 -0.00854 -0.02590 0.11847 0.17431 141 19 C 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 -0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 -0.00001 0.00000 0.00004 166 3PX 0.00000 0.00000 -0.00003 0.00000 0.00020 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 19 C 1S 2.05023 142 2S -0.01456 0.34655 143 2PX 0.00000 0.00000 0.41473 144 2PY 0.00000 0.00000 0.00000 0.28591 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.42971 146 3S -0.02843 0.21697 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.08337 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.04349 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.08296 150 4XX -0.00139 0.00003 0.00000 0.00000 0.00000 151 4YY -0.00101 -0.00785 0.00000 0.00000 0.00000 152 4ZZ -0.00143 0.00061 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 H 1S -0.00195 0.03445 0.00296 0.00000 0.09814 157 2S -0.00106 0.01662 0.00227 0.00000 0.05797 158 21 H 1S -0.00192 0.03397 0.09114 0.00000 0.01048 159 2S -0.00110 0.01640 0.05370 0.00000 0.00749 160 22 O 1S 0.00000 0.00000 -0.00012 -0.00034 -0.00008 161 2S -0.00001 -0.00007 0.00246 0.00700 0.00174 162 2PX -0.00004 0.00254 0.00036 0.01028 0.00199 163 2PY -0.00016 0.01086 0.01171 0.02144 0.00883 164 2PZ -0.00003 0.00183 0.00191 0.00838 -0.00024 165 3S 0.00084 -0.01345 0.00338 0.00721 0.00229 166 3PX -0.00034 0.00354 -0.00326 0.01071 0.00133 167 3PY -0.00271 0.02750 0.01710 0.02012 0.01291 168 3PZ -0.00022 0.00225 0.00125 0.00992 -0.00433 169 4XX 0.00000 -0.00006 -0.00015 -0.00029 0.00001 170 4YY -0.00013 0.00251 0.00199 0.00177 0.00148 171 4ZZ 0.00000 -0.00009 -0.00002 -0.00018 -0.00005 172 4XY -0.00006 0.00079 -0.00002 0.00048 0.00039 173 4XZ -0.00001 0.00012 -0.00001 0.00011 0.00004 174 4YZ -0.00005 0.00069 0.00048 0.00059 0.00006 175 23 O 1S 0.00000 0.00000 -0.00012 -0.00034 -0.00008 176 2S -0.00001 -0.00007 0.00247 0.00699 0.00175 177 2PX -0.00004 0.00254 0.00037 0.01028 0.00200 178 2PY -0.00016 0.01084 0.01171 0.02137 0.00885 179 2PZ -0.00003 0.00184 0.00192 0.00840 -0.00024 180 3S 0.00084 -0.01345 0.00338 0.00720 0.00230 181 3PX -0.00034 0.00355 -0.00326 0.01071 0.00134 182 3PY -0.00271 0.02747 0.01710 0.02004 0.01293 183 3PZ -0.00022 0.00227 0.00126 0.00994 -0.00434 184 4XX 0.00000 -0.00006 -0.00015 -0.00029 0.00001 185 4YY -0.00013 0.00250 0.00198 0.00176 0.00148 186 4ZZ 0.00000 -0.00009 -0.00002 -0.00018 -0.00005 187 4XY -0.00006 0.00079 -0.00002 0.00048 0.00039 188 4XZ -0.00001 0.00012 -0.00001 0.00012 0.00003 189 4YZ -0.00005 0.00070 0.00049 0.00060 0.00005 146 147 148 149 150 146 3S 0.24011 147 3PX 0.00000 0.06032 148 3PY 0.00000 0.00000 0.02914 149 3PZ 0.00000 0.00000 0.00000 0.06328 150 4XX 0.00089 0.00000 0.00000 0.00000 0.00296 151 4YY -0.00824 0.00000 0.00000 0.00000 -0.00033 152 4ZZ 0.00276 0.00000 0.00000 0.00000 -0.00051 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 H 1S 0.04421 0.00014 0.00000 0.04337 -0.00144 157 2S 0.02767 0.00013 0.00000 0.02908 -0.00511 158 21 H 1S 0.03990 0.04339 0.00000 0.00197 0.00767 159 2S 0.01835 0.03337 0.00000 0.00096 0.00815 160 22 O 1S 0.00102 0.00012 -0.00015 0.00009 0.00001 161 2S -0.01559 -0.00147 0.00074 -0.00096 -0.00023 162 2PX 0.00190 -0.00010 0.00509 0.00243 -0.00007 163 2PY 0.00984 0.00497 0.00112 0.00384 0.00018 164 2PZ 0.00081 0.00219 0.00453 0.00258 0.00035 165 3S -0.05962 -0.00403 -0.00242 -0.00393 -0.00136 166 3PX 0.00217 0.00069 0.00651 0.00386 -0.00115 167 3PY 0.02270 0.00792 0.00003 0.00606 0.00060 168 3PZ -0.00085 0.00346 0.00652 0.00790 0.00138 169 4XX 0.00026 -0.00037 -0.00012 -0.00012 0.00003 170 4YY 0.00288 0.00097 0.00036 0.00079 0.00002 171 4ZZ 0.00022 -0.00001 0.00006 -0.00016 -0.00003 172 4XY 0.00029 0.00012 0.00005 0.00012 -0.00001 173 4XZ 0.00002 0.00005 -0.00001 0.00006 0.00000 174 4YZ 0.00024 0.00011 0.00005 0.00024 0.00001 175 23 O 1S 0.00102 0.00012 -0.00015 0.00009 0.00001 176 2S -0.01559 -0.00147 0.00074 -0.00096 -0.00023 177 2PX 0.00190 -0.00010 0.00508 0.00244 -0.00007 178 2PY 0.00983 0.00497 0.00111 0.00385 0.00018 179 2PZ 0.00082 0.00220 0.00453 0.00257 0.00035 180 3S -0.05962 -0.00403 -0.00241 -0.00394 -0.00136 181 3PX 0.00217 0.00069 0.00650 0.00387 -0.00115 182 3PY 0.02268 0.00792 0.00002 0.00607 0.00060 183 3PZ -0.00084 0.00348 0.00653 0.00786 0.00139 184 4XX 0.00026 -0.00037 -0.00011 -0.00012 0.00003 185 4YY 0.00288 0.00097 0.00036 0.00079 0.00002 186 4ZZ 0.00022 -0.00001 0.00006 -0.00016 -0.00003 187 4XY 0.00029 0.00012 0.00005 0.00012 -0.00001 188 4XZ 0.00002 0.00005 -0.00001 0.00006 0.00000 189 4YZ 0.00024 0.00011 0.00005 0.00024 0.00001 151 152 153 154 155 151 4YY 0.00328 152 4ZZ -0.00044 0.00318 153 4XY 0.00000 0.00000 0.00247 154 4XZ 0.00000 0.00000 0.00000 0.00121 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00240 156 20 H 1S -0.00143 0.00892 0.00000 0.00030 0.00000 157 2S -0.00293 0.00919 0.00000 0.00002 0.00000 158 21 H 1S -0.00136 -0.00150 0.00000 0.00161 0.00000 159 2S -0.00235 -0.00497 0.00000 0.00032 0.00000 160 22 O 1S -0.00006 0.00001 -0.00004 -0.00001 -0.00003 161 2S 0.00173 -0.00019 0.00096 0.00020 0.00081 162 2PX 0.00142 0.00019 -0.00010 0.00002 0.00123 163 2PY -0.00034 -0.00002 0.00231 0.00089 0.00187 164 2PZ 0.00122 0.00007 0.00125 -0.00001 -0.00005 165 3S 0.00569 -0.00143 0.00082 0.00011 0.00066 166 3PX 0.00193 0.00104 0.00032 -0.00004 0.00087 167 3PY -0.00060 -0.00003 0.00107 0.00063 0.00086 168 3PZ 0.00188 -0.00113 0.00089 0.00015 0.00075 169 4XX -0.00011 -0.00002 0.00000 0.00000 -0.00004 170 4YY -0.00004 0.00000 0.00015 0.00014 0.00014 171 4ZZ -0.00006 0.00003 -0.00004 0.00000 0.00000 172 4XY 0.00010 0.00000 -0.00001 0.00000 0.00007 173 4XZ -0.00004 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00008 0.00000 0.00010 0.00000 0.00000 175 23 O 1S -0.00006 0.00001 -0.00004 -0.00001 -0.00003 176 2S 0.00172 -0.00019 0.00096 0.00020 0.00081 177 2PX 0.00142 0.00019 -0.00010 0.00002 0.00123 178 2PY -0.00035 -0.00002 0.00230 0.00089 0.00187 179 2PZ 0.00122 0.00007 0.00125 -0.00001 -0.00005 180 3S 0.00569 -0.00143 0.00082 0.00011 0.00066 181 3PX 0.00193 0.00105 0.00032 -0.00004 0.00088 182 3PY -0.00061 -0.00002 0.00107 0.00063 0.00086 183 3PZ 0.00188 -0.00114 0.00089 0.00015 0.00074 184 4XX -0.00011 -0.00002 0.00000 0.00000 -0.00004 185 4YY -0.00004 0.00000 0.00015 0.00014 0.00014 186 4ZZ -0.00006 0.00003 -0.00004 0.00000 0.00000 187 4XY 0.00010 0.00000 -0.00001 0.00000 0.00007 188 4XZ -0.00004 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00008 0.00000 0.00010 0.00000 0.00000 156 157 158 159 160 156 20 H 1S 0.22308 157 2S 0.11456 0.17390 158 21 H 1S -0.00058 -0.01033 0.22324 159 2S -0.01052 -0.03824 0.11443 0.16800 160 22 O 1S 0.00000 0.00004 0.00000 0.00005 2.07617 161 2S -0.00004 -0.00057 -0.00005 -0.00099 -0.04172 162 2PX 0.00002 0.00078 -0.00021 -0.00515 0.00000 163 2PY -0.00003 -0.00109 -0.00004 -0.00128 0.00000 164 2PZ -0.00024 -0.00659 0.00002 0.00057 0.00000 165 3S -0.00168 -0.00386 -0.00172 -0.00259 -0.04186 166 3PX 0.00059 0.00383 -0.00479 -0.02012 0.00000 167 3PY -0.00057 -0.00370 -0.00061 -0.00399 0.00000 168 3PZ -0.00580 -0.02608 0.00046 0.00266 0.00000 169 4XX -0.00001 -0.00022 0.00010 0.00073 -0.00052 170 4YY 0.00000 -0.00021 0.00000 -0.00033 -0.00042 171 4ZZ 0.00008 0.00070 -0.00001 -0.00020 -0.00044 172 4XY 0.00000 0.00002 0.00003 -0.00008 0.00000 173 4XZ 0.00002 0.00005 0.00000 0.00000 0.00000 174 4YZ 0.00002 -0.00013 0.00000 0.00001 0.00000 175 23 O 1S 0.00000 0.00004 0.00000 0.00005 0.00000 176 2S -0.00004 -0.00057 -0.00005 -0.00099 0.00000 177 2PX 0.00002 0.00078 -0.00021 -0.00515 0.00000 178 2PY -0.00003 -0.00108 -0.00004 -0.00128 0.00000 179 2PZ -0.00024 -0.00659 0.00002 0.00057 0.00000 180 3S -0.00168 -0.00387 -0.00172 -0.00258 -0.00001 181 3PX 0.00059 0.00383 -0.00480 -0.02013 0.00000 182 3PY -0.00057 -0.00368 -0.00061 -0.00400 0.00002 183 3PZ -0.00580 -0.02609 0.00046 0.00267 0.00000 184 4XX -0.00001 -0.00022 0.00010 0.00073 0.00000 185 4YY 0.00000 -0.00021 0.00000 -0.00033 0.00000 186 4ZZ 0.00008 0.00070 -0.00001 -0.00020 0.00000 187 4XY 0.00000 0.00002 0.00003 -0.00008 0.00000 188 4XZ 0.00002 0.00005 0.00000 0.00000 0.00000 189 4YZ 0.00002 -0.00013 0.00000 0.00001 0.00000 161 162 163 164 165 161 2S 0.50326 162 2PX 0.00000 0.62835 163 2PY 0.00000 0.00000 0.65644 164 2PZ 0.00000 0.00000 0.00000 0.73539 165 3S 0.45924 0.00000 0.00000 0.00000 0.77284 166 3PX 0.00000 0.19521 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.21211 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.24573 0.00000 169 4XX -0.00122 0.00000 0.00000 0.00000 -0.00257 170 4YY -0.00451 0.00000 0.00000 0.00000 -0.01264 171 4ZZ -0.00398 0.00000 0.00000 0.00000 -0.00592 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 176 2S 0.00000 0.00000 -0.00001 0.00000 0.00033 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 -0.00007 0.00000 -0.00094 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00033 0.00000 -0.00094 0.00000 0.00578 181 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 182 3PY -0.00053 0.00000 -0.00573 0.00000 -0.00440 183 3PZ 0.00000 0.00000 0.00000 0.00008 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 185 4YY 0.00000 0.00000 0.00001 0.00000 -0.00025 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.25206 167 3PY 0.00000 0.27429 168 3PZ 0.00000 0.00000 0.33516 169 4XX 0.00000 0.00000 0.00000 0.00095 170 4YY 0.00000 0.00000 0.00000 -0.00008 0.00288 171 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00005 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00053 0.00000 0.00000 0.00000 177 2PX -0.00006 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00573 0.00000 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00008 0.00000 0.00000 180 3S 0.00000 -0.00440 0.00000 -0.00001 -0.00025 181 3PX -0.00040 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02410 0.00000 -0.00008 0.00004 183 3PZ 0.00000 0.00000 0.00110 0.00000 0.00000 184 4XX 0.00000 -0.00008 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00004 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 187 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00071 172 4XY 0.00000 0.00152 173 4XZ 0.00000 0.00000 0.00049 174 4YZ 0.00000 0.00000 0.00000 0.00141 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07617 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04172 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 -0.04186 181 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 182 3PY -0.00005 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00052 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00044 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50327 177 2PX 0.00000 0.62836 178 2PY 0.00000 0.00000 0.65657 179 2PZ 0.00000 0.00000 0.00000 0.73526 180 3S 0.45923 0.00000 0.00000 0.00000 0.77281 181 3PX 0.00000 0.19521 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21216 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24566 0.00000 184 4XX -0.00122 0.00000 0.00000 0.00000 -0.00257 185 4YY -0.00451 0.00000 0.00000 0.00000 -0.01265 186 4ZZ -0.00397 0.00000 0.00000 0.00000 -0.00592 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.25205 182 3PY 0.00000 0.27438 183 3PZ 0.00000 0.00000 0.33503 184 4XX 0.00000 0.00000 0.00000 0.00095 185 4YY 0.00000 0.00000 0.00000 -0.00008 0.00288 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00005 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00071 187 4XY 0.00000 0.00152 188 4XZ 0.00000 0.00000 0.00048 189 4YZ 0.00000 0.00000 0.00000 0.00141 Gross orbital populations: 1 1 1 C 1S 1.99235 2 2S 0.70386 3 2PX 0.59062 4 2PY 0.75217 5 2PZ 0.65203 6 3S 0.49979 7 3PX 0.22991 8 3PY 0.17302 9 3PZ 0.28460 10 4XX -0.00429 11 4YY 0.00769 12 4ZZ -0.00639 13 4XY 0.01188 14 4XZ 0.01192 15 4YZ 0.01306 16 2 C 1S 1.99276 17 2S 0.70019 18 2PX 0.62545 19 2PY 0.72147 20 2PZ 0.68650 21 3S 0.59465 22 3PX 0.30053 23 3PY 0.25815 24 3PZ 0.26727 25 4XX -0.01310 26 4YY 0.01112 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 0.62540 34 2PY 0.72145 35 2PZ 0.68659 36 3S 0.59456 37 3PX 0.30075 38 3PY 0.25802 39 3PZ 0.26728 40 4XX -0.01312 41 4YY 0.01112 42 4ZZ -0.00681 43 4XY 0.00435 44 4XZ 0.00834 45 4YZ 0.00663 46 4 C 1S 1.99235 47 2S 0.70390 48 2PX 0.59065 49 2PY 0.75211 50 2PZ 0.65206 51 3S 0.49967 52 3PX 0.22996 53 3PY 0.17289 54 3PZ 0.28462 55 4XX -0.00430 56 4YY 0.00768 57 4ZZ -0.00639 58 4XY 0.01189 59 4XZ 0.01191 60 4YZ 0.01306 61 5 H 1S 0.53159 62 2S 0.30283 63 6 H 1S 0.53160 64 2S 0.30281 65 7 C 1S 1.99202 66 2S 0.70497 67 2PX 0.62054 68 2PY 0.74793 69 2PZ 0.71276 70 3S 0.50203 71 3PX 0.40161 72 3PY 0.19984 73 3PZ 0.21551 74 4XX -0.01877 75 4YY 0.00145 76 4ZZ 0.00195 77 4XY 0.00681 78 4XZ 0.00540 79 4YZ 0.01181 80 8 H 1S 0.53330 81 2S 0.34519 82 9 C 1S 1.99202 83 2S 0.70499 84 2PX 0.62048 85 2PY 0.74795 86 2PZ 0.71277 87 3S 0.50198 88 3PX 0.40153 89 3PY 0.19986 90 3PZ 0.21554 91 4XX -0.01878 92 4YY 0.00146 93 4ZZ 0.00194 94 4XY 0.00682 95 4XZ 0.00540 96 4YZ 0.01181 97 10 H 1S 0.53330 98 2S 0.34519 99 11 H 1S 0.53324 100 2S 0.33866 101 12 H 1S 0.53323 102 2S 0.33863 103 13 C 1S 1.99221 104 2S 0.68115 105 2PX 0.70430 106 2PY 0.68831 107 2PZ 0.70885 108 3S 0.58526 109 3PX 0.30530 110 3PY 0.26730 111 3PZ 0.31052 112 4XX 0.00286 113 4YY -0.00231 114 4ZZ 0.00533 115 4XY 0.00729 116 4XZ 0.00598 117 4YZ 0.00733 118 14 H 1S 0.52576 119 2S 0.32935 120 15 H 1S 0.53124 121 2S 0.34273 122 16 C 1S 1.99221 123 2S 0.68115 124 2PX 0.70428 125 2PY 0.68831 126 2PZ 0.70886 127 3S 0.58525 128 3PX 0.30521 129 3PY 0.26737 130 3PZ 0.31050 131 4XX 0.00285 132 4YY -0.00231 133 4ZZ 0.00532 134 4XY 0.00729 135 4XZ 0.00599 136 4YZ 0.00733 137 17 H 1S 0.52576 138 2S 0.32935 139 18 H 1S 0.53124 140 2S 0.34273 141 19 C 1S 1.99201 142 2S 0.71441 143 2PX 0.70980 144 2PY 0.51692 145 2PZ 0.73152 146 3S 0.46943 147 3PX 0.23152 148 3PY 0.10868 149 3PZ 0.24869 150 4XX 0.01212 151 4YY 0.00097 152 4ZZ 0.01387 153 4XY 0.01753 154 4XZ 0.00775 155 4YZ 0.01664 156 20 H 1S 0.53879 157 2S 0.31008 158 21 H 1S 0.53920 159 2S 0.31089 160 22 O 1S 1.99239 161 2S 0.89948 162 2PX 0.91388 163 2PY 0.95076 164 2PZ 1.03265 165 3S 1.02315 166 3PX 0.50562 167 3PY 0.56732 168 3PZ 0.60000 169 4XX 0.00219 170 4YY -0.00148 171 4ZZ -0.00787 172 4XY 0.00778 173 4XZ 0.00380 174 4YZ 0.00596 175 23 O 1S 1.99239 176 2S 0.89949 177 2PX 0.91390 178 2PY 0.95091 179 2PZ 1.03249 180 3S 1.02312 181 3PX 0.50561 182 3PY 0.56742 183 3PZ 0.59984 184 4XX 0.00218 185 4YY -0.00150 186 4ZZ -0.00786 187 4XY 0.00778 188 4XZ 0.00380 189 4YZ 0.00596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932087 0.159192 -0.012625 0.471487 0.367978 -0.040681 2 C 0.159192 5.034287 -0.023542 -0.012663 -0.034877 0.002270 3 C -0.012625 -0.023542 5.034119 0.159031 0.002268 -0.034815 4 C 0.471487 -0.012663 0.159031 4.931880 -0.040666 0.367988 5 H 0.367978 -0.034877 0.002268 -0.040666 0.562714 -0.001620 6 H -0.040681 0.002270 -0.034815 0.367988 -0.001620 0.562639 7 C -0.021750 0.527907 -0.040502 -0.036117 0.000176 0.001388 8 H 0.000656 -0.050515 0.005936 0.000523 -0.000176 0.000013 9 C -0.036035 -0.040469 0.528073 -0.021643 0.001385 0.000164 10 H 0.000524 0.005936 -0.050520 0.000659 0.000013 -0.000176 11 H 0.001635 0.000278 0.361983 -0.014478 -0.000062 -0.000541 12 H -0.014519 0.361975 0.000279 0.001642 -0.000550 -0.000062 13 C -0.012971 -0.038497 0.365961 -0.025085 0.000140 -0.002551 14 H 0.000493 0.002077 -0.033041 0.002907 0.000025 -0.000344 15 H 0.000641 0.002016 -0.039157 -0.006431 -0.000586 0.008629 16 C -0.025203 0.365840 -0.038528 -0.012998 -0.002547 0.000144 17 H 0.002913 -0.033010 0.002068 0.000493 -0.000344 0.000025 18 H -0.006419 -0.039157 0.002023 0.000642 0.008628 -0.000586 19 C -0.053347 0.000364 0.000365 -0.053331 0.005551 0.005553 20 H 0.003745 0.001405 0.001401 0.003754 -0.000345 -0.000344 21 H 0.004162 -0.000134 -0.000134 0.004154 0.000066 0.000066 22 O 0.226579 -0.033003 -0.000163 -0.036301 -0.034812 0.002058 23 O -0.036307 -0.000169 -0.032942 0.226625 0.002058 -0.034812 7 8 9 10 11 12 1 C -0.021750 0.000656 -0.036035 0.000524 0.001635 -0.014519 2 C 0.527907 -0.050515 -0.040469 0.005936 0.000278 0.361975 3 C -0.040502 0.005936 0.528073 -0.050520 0.361983 0.000279 4 C -0.036117 0.000523 -0.021643 0.000659 -0.014478 0.001642 5 H 0.000176 -0.000176 0.001385 0.000013 -0.000062 -0.000550 6 H 0.001388 0.000013 0.000164 -0.000176 -0.000541 -0.000062 7 C 4.882859 0.368955 0.551360 -0.050677 0.006848 -0.036893 8 H 0.368955 0.612690 -0.050659 -0.007234 -0.000140 -0.007363 9 C 0.551360 -0.050659 4.882415 0.368948 -0.036895 0.006848 10 H -0.050677 -0.007234 0.368948 0.612720 -0.007365 -0.000140 11 H 0.006848 -0.000140 -0.036895 -0.007365 0.607352 -0.000004 12 H -0.036893 -0.007363 0.006848 -0.000140 -0.000004 0.607347 13 C -0.029311 -0.000131 -0.024944 0.005177 -0.051175 0.005493 14 H 0.002365 0.000005 -0.006291 -0.000024 -0.000896 -0.000119 15 H 0.000771 0.000015 0.004049 -0.000175 -0.001367 -0.000179 16 C -0.024934 0.005175 -0.029295 -0.000132 0.005494 -0.051155 17 H -0.006295 -0.000024 0.002368 0.000005 -0.000119 -0.000899 18 H 0.004052 -0.000175 0.000770 0.000015 -0.000179 -0.001365 19 C -0.000104 -0.000235 -0.000111 -0.000234 -0.000118 -0.000119 20 H -0.000766 0.001127 -0.000760 0.001127 -0.000006 -0.000006 21 H 0.000462 -0.000005 0.000461 -0.000005 0.000001 0.000001 22 O 0.003099 0.000096 0.002944 -0.000046 -0.000020 0.001672 23 O 0.002965 -0.000046 0.003093 0.000092 0.001668 -0.000020 13 14 15 16 17 18 1 C -0.012971 0.000493 0.000641 -0.025203 0.002913 -0.006419 2 C -0.038497 0.002077 0.002016 0.365840 -0.033010 -0.039157 3 C 0.365961 -0.033041 -0.039157 -0.038528 0.002068 0.002023 4 C -0.025085 0.002907 -0.006431 -0.012998 0.000493 0.000642 5 H 0.000140 0.000025 -0.000586 -0.002547 -0.000344 0.008628 6 H -0.002551 -0.000344 0.008629 0.000144 0.000025 -0.000586 7 C -0.029311 0.002365 0.000771 -0.024934 -0.006295 0.004052 8 H -0.000131 0.000005 0.000015 0.005175 -0.000024 -0.000175 9 C -0.024944 -0.006291 0.004049 -0.029295 0.002368 0.000770 10 H 0.005177 -0.000024 -0.000175 -0.000132 0.000005 0.000015 11 H -0.051175 -0.000896 -0.001367 0.005494 -0.000119 -0.000179 12 H 0.005493 -0.000119 -0.000179 -0.051155 -0.000899 -0.001365 13 C 5.085974 0.363302 0.359015 0.334336 -0.035432 -0.030678 14 H 0.363302 0.608957 -0.042690 -0.035452 -0.011029 0.004904 15 H 0.359015 -0.042690 0.627271 -0.030669 0.004905 -0.012253 16 C 0.334336 -0.035452 -0.030669 5.086191 0.363280 0.359007 17 H -0.035432 -0.011029 0.004905 0.363280 0.608914 -0.042671 18 H -0.030678 0.004904 -0.012253 0.359007 -0.042671 0.627249 19 C -0.000034 0.000001 -0.000011 -0.000034 0.000001 -0.000011 20 H -0.000039 0.000002 -0.000003 -0.000039 0.000002 -0.000003 21 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 22 O 0.000256 -0.000001 -0.000005 0.000869 -0.000042 0.000186 23 O 0.000863 -0.000042 0.000186 0.000257 -0.000001 -0.000005 19 20 21 22 23 1 C -0.053347 0.003745 0.004162 0.226579 -0.036307 2 C 0.000364 0.001405 -0.000134 -0.033003 -0.000169 3 C 0.000365 0.001401 -0.000134 -0.000163 -0.032942 4 C -0.053331 0.003754 0.004154 -0.036301 0.226625 5 H 0.005551 -0.000345 0.000066 -0.034812 0.002058 6 H 0.005553 -0.000344 0.000066 0.002058 -0.034812 7 C -0.000104 -0.000766 0.000462 0.003099 0.002965 8 H -0.000235 0.001127 -0.000005 0.000096 -0.000046 9 C -0.000111 -0.000760 0.000461 0.002944 0.003093 10 H -0.000234 0.001127 -0.000005 -0.000046 0.000092 11 H -0.000118 -0.000006 0.000001 -0.000020 0.001668 12 H -0.000119 -0.000006 0.000001 0.001672 -0.000020 13 C -0.000034 -0.000039 0.000005 0.000256 0.000863 14 H 0.000001 0.000002 0.000000 -0.000001 -0.000042 15 H -0.000011 -0.000003 0.000000 -0.000005 0.000186 16 C -0.000034 -0.000039 0.000005 0.000869 0.000257 17 H 0.000001 0.000002 0.000000 -0.000042 -0.000001 18 H -0.000011 -0.000003 0.000000 0.000186 -0.000005 19 C 4.669247 0.361532 0.355659 0.250669 0.250613 20 H 0.361532 0.626087 -0.059681 -0.044659 -0.044657 21 H 0.355659 -0.059681 0.620096 -0.037550 -0.037540 22 O 0.250669 -0.044659 -0.037550 8.234662 -0.040875 23 O 0.250613 -0.044657 -0.037540 -0.040875 8.234536 Mulliken charges: 1 1 C 0.087767 2 C -0.157511 3 C -0.157538 4 C 0.087928 5 H 0.165580 6 H 0.165593 7 C -0.105857 8 H 0.121510 9 C -0.105775 10 H 0.121510 11 H 0.128105 12 H 0.128133 13 C -0.269675 14 H 0.144889 15 H 0.126029 16 C -0.269614 17 H 0.144892 18 H 0.126026 19 C 0.208130 20 H 0.151125 21 H 0.149910 22 O -0.495614 23 O -0.495543 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.253347 2 C -0.029378 3 C -0.029433 4 C 0.253521 7 C 0.015652 9 C 0.015735 13 C 0.001243 16 C 0.001304 19 C 0.509165 22 O -0.495614 23 O -0.495543 APT charges: 1 1 C -0.353800 2 C -0.482225 3 C -0.482101 4 C -0.353666 5 H 0.483263 6 H 0.483164 7 C -0.497458 8 H 0.489216 9 C -0.497302 10 H 0.489236 11 H 0.466482 12 H 0.466471 13 C -0.945933 14 H 0.558175 15 H 0.407757 16 C -0.945889 17 H 0.558094 18 H 0.407846 19 C -0.524150 20 H 0.304460 21 H 0.634366 22 O -0.333100 23 O -0.332905 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.129462 2 C -0.015754 3 C -0.015619 4 C 0.129498 7 C -0.008242 9 C -0.008066 13 C 0.019999 16 C 0.020050 19 C 0.414676 22 O -0.333100 23 O -0.332905 Electronic spatial extent (au): = 1410.9190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4377 Y= 0.0000 Z= -0.6647 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6251 YY= -66.2824 ZZ= -62.7799 XY= 0.0024 XZ= -3.8731 YZ= -0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0626 YY= -1.7199 ZZ= 1.7825 XY= 0.0024 XZ= -3.8731 YZ= -0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3748 YYY= 0.0029 ZZZ= -3.1482 XYY= 4.3861 XXY= -0.0079 XXZ= 2.3014 XZZ= -9.8003 YZZ= -0.0039 YYZ= -2.9602 XYZ= 0.0068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7336 YYYY= -455.1763 ZZZZ= -374.2011 XXXY= 0.0306 XXXZ= -9.5889 YYYX= -0.0076 YYYZ= -0.0026 ZZZX= -10.5886 ZZZY= 0.0032 XXYY= -266.3875 XXZZ= -239.5928 YYZZ= -133.2990 XXYZ= -0.0014 YYXZ= -2.6227 ZZXY= -0.0010 N-N= 6.586014965654D+02 E-N=-2.482272072730D+03 KE= 4.957891754234D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163925 29.027137 2 O -19.163884 29.027142 3 O -10.286458 15.889738 4 O -10.242682 15.882572 5 O -10.242146 15.893708 6 O -10.187139 15.884748 7 O -10.187116 15.886229 8 O -10.186833 15.885241 9 O -10.186668 15.891352 10 O -10.168970 15.876895 11 O -10.168461 15.886267 12 O -1.082302 2.281186 13 O -0.993388 2.765546 14 O -0.837187 1.387761 15 O -0.757769 1.701626 16 O -0.738124 1.479136 17 O -0.733939 1.508619 18 O -0.638596 1.878900 19 O -0.608261 1.658227 20 O -0.605050 1.474437 21 O -0.588934 1.404251 22 O -0.528070 1.220370 23 O -0.500991 1.094763 24 O -0.491873 1.131489 25 O -0.473676 1.379851 26 O -0.455840 1.073730 27 O -0.443110 1.579160 28 O -0.425377 1.499283 29 O -0.410443 1.463089 30 O -0.399146 1.225081 31 O -0.392706 1.412797 32 O -0.383717 1.619079 33 O -0.360422 1.478049 34 O -0.355806 1.406774 35 O -0.342288 2.176042 36 O -0.331821 1.831790 37 O -0.323120 1.599421 38 O -0.319419 1.390297 39 O -0.273357 1.543118 40 O -0.198840 1.477052 41 O -0.186871 1.722632 42 V 0.005928 1.530686 43 V 0.019099 1.559244 44 V 0.078061 0.905416 45 V 0.101093 1.301808 46 V 0.106975 1.765893 47 V 0.113313 0.960027 48 V 0.129689 1.412808 49 V 0.136533 1.020782 50 V 0.141432 1.650641 51 V 0.145590 1.326942 52 V 0.165784 1.506778 53 V 0.171162 1.266016 54 V 0.177468 2.081763 55 V 0.186039 1.325452 56 V 0.193995 1.257332 57 V 0.201061 1.189934 58 V 0.204916 1.857737 59 V 0.242636 1.294918 60 V 0.243548 1.344105 61 V 0.246199 1.479848 62 V 0.309025 1.659810 63 V 0.313261 1.479075 64 V 0.327755 1.969966 65 V 0.360821 2.360493 66 V 0.434718 1.985399 67 V 0.467520 1.773601 68 V 0.477455 1.914365 69 V 0.497646 1.773085 70 V 0.506204 2.037294 71 V 0.524938 2.185320 72 V 0.535787 2.539180 73 V 0.537508 1.838507 74 V 0.567292 1.920448 75 V 0.568558 2.043470 76 V 0.577408 1.970590 77 V 0.583394 2.334086 78 V 0.604430 2.045867 79 V 0.641472 2.022222 80 V 0.652265 2.614784 81 V 0.659474 2.489234 82 V 0.688204 2.482614 83 V 0.702205 2.264532 84 V 0.726623 2.406891 85 V 0.744910 2.523388 86 V 0.774380 2.631638 87 V 0.775898 2.353481 88 V 0.801068 2.692994 89 V 0.816248 2.476483 90 V 0.837219 2.554425 91 V 0.837932 2.585343 92 V 0.848574 2.555184 93 V 0.848766 2.770180 94 V 0.863247 2.746174 95 V 0.864895 2.527268 96 V 0.880493 2.371415 97 V 0.884226 2.798427 98 V 0.892384 2.699328 99 V 0.893245 2.452217 100 V 0.907818 2.747391 101 V 0.938219 2.572039 102 V 0.944826 2.524562 103 V 0.954399 2.755096 104 V 0.962557 2.529980 105 V 0.982524 2.441700 106 V 1.029857 2.690013 107 V 1.064449 2.450852 108 V 1.086247 2.994030 109 V 1.122042 2.877285 110 V 1.144910 2.503344 111 V 1.147202 2.553972 112 V 1.196571 2.585894 113 V 1.224695 2.451501 114 V 1.231760 2.876679 115 V 1.245482 2.478493 116 V 1.297421 2.511381 117 V 1.344866 2.607422 118 V 1.374650 3.124139 119 V 1.431262 2.578122 120 V 1.440124 2.656743 121 V 1.463565 2.576159 122 V 1.476335 2.705563 123 V 1.480440 2.654447 124 V 1.543886 2.793706 125 V 1.580733 2.915859 126 V 1.633085 2.802610 127 V 1.652803 2.866645 128 V 1.657500 2.802612 129 V 1.710547 2.860732 130 V 1.726727 2.975184 131 V 1.756305 2.871147 132 V 1.763781 3.101074 133 V 1.787086 3.000160 134 V 1.854112 3.079388 135 V 1.867168 3.244045 136 V 1.890523 3.359332 137 V 1.904256 3.244884 138 V 1.937036 3.850791 139 V 1.971093 3.351417 140 V 1.985226 3.390126 141 V 1.994324 3.626888 142 V 2.016974 3.348545 143 V 2.027831 3.710326 144 V 2.029063 3.573768 145 V 2.070517 3.515223 146 V 2.094949 3.415748 147 V 2.120203 3.509880 148 V 2.152123 3.660095 149 V 2.172407 3.668696 150 V 2.198730 3.524785 151 V 2.241579 3.550201 152 V 2.248875 3.642921 153 V 2.288180 3.667020 154 V 2.297460 3.636210 155 V 2.319312 3.622381 156 V 2.328100 3.671583 157 V 2.367118 3.732828 158 V 2.406995 3.698373 159 V 2.410521 3.830532 160 V 2.447956 3.862674 161 V 2.458531 3.838784 162 V 2.462216 3.861171 163 V 2.515054 3.921180 164 V 2.548448 4.010638 165 V 2.594686 4.321083 166 V 2.632891 4.380273 167 V 2.658510 4.255517 168 V 2.685542 4.264787 169 V 2.695463 4.394555 170 V 2.700907 4.328861 171 V 2.735177 4.248741 172 V 2.755508 4.280790 173 V 2.839758 4.447454 174 V 2.853373 4.627071 175 V 2.869585 4.634583 176 V 2.939295 4.756061 177 V 3.125332 4.954203 178 V 3.132959 4.821474 179 V 4.016004 10.859626 180 V 4.118452 10.602747 181 V 4.151363 10.153194 182 V 4.247199 10.260378 183 V 4.287179 10.375015 184 V 4.389979 10.568819 185 V 4.421292 10.507500 186 V 4.464739 10.424830 187 V 4.521893 10.546732 188 V 4.645705 10.712724 189 V 4.892692 11.636607 Total kinetic energy from orbitals= 4.957891754234D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.806 -0.020 173.588 16.432 0.021 165.685 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 -0.004286898 0.014645109 0.020485817 2 6 -0.011007570 -0.001640315 -0.018263351 3 6 -0.011016900 0.001651607 -0.018273495 4 6 -0.004293657 -0.014656982 0.020486243 5 1 -0.000360047 -0.003919362 -0.011763694 6 1 -0.000363036 0.003913384 -0.011787515 7 6 0.004979340 -0.015266125 0.013692445 8 1 -0.001481282 0.000388136 -0.000137229 9 6 0.004941184 0.015279464 0.013708289 10 1 -0.001474097 -0.000388708 -0.000142377 11 1 0.001651977 -0.000167211 0.003614636 12 1 0.001654575 0.000145584 0.003613259 13 6 0.014051423 -0.008912910 -0.000110508 14 1 -0.005672895 0.002515362 -0.003755102 15 1 -0.000765037 -0.000224321 0.004951444 16 6 0.014050509 0.008928086 -0.000083219 17 1 -0.005674880 -0.002514181 -0.003758214 18 1 -0.000770528 0.000219311 0.004948095 19 6 0.022883407 0.000016015 -0.021285745 20 1 -0.008498130 -0.000001424 -0.002826638 21 1 -0.000565362 -0.000004360 0.007630254 22 8 -0.003988127 -0.018078955 -0.000482677 23 8 -0.003993968 0.018072797 -0.000460716 ------------------------------------------------------------------- Cartesian Forces: Max 0.022883407 RMS 0.009299731 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015476048 RMS 0.003591785 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 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03606 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05539 0.07205 0.07277 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09267 0.09516 Eigenvalues --- 0.09585 0.10108 0.10658 0.10979 0.11817 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23562 0.25504 0.25894 0.26151 0.28653 Eigenvalues --- 0.29814 0.29993 0.30413 0.31515 0.31910 Eigenvalues --- 0.32176 0.32740 0.33970 0.35269 0.35276 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39132 Eigenvalues --- 0.41545 0.41729 0.43886 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D21 1 0.55211 0.55164 -0.18633 0.18632 0.14240 D63 R2 D27 D50 D26 1 -0.14228 -0.13193 0.12185 -0.12179 0.12043 RFO step: Lambda0=4.223278164D-03 Lambda=-1.19705809D-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)= 0.03929323 RMS(Int)= 0.00049659 Iteration 2 RMS(Cart)= 0.00048865 RMS(Int)= 0.00016074 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04648 0.00083 0.00000 0.18385 0.18397 4.23045 R2 2.64436 0.00248 0.00000 -0.02289 -0.02274 2.62163 R3 2.02817 0.00529 0.00000 0.00884 0.00884 2.03701 R4 2.66739 -0.00893 0.00000 -0.03081 -0.03089 2.63650 R5 2.62367 0.01191 0.00000 -0.00454 -0.00468 2.61899 R6 2.05836 -0.00043 0.00000 -0.00076 -0.00076 2.05760 R7 2.85373 0.00361 0.00000 0.00561 0.00556 2.85929 R8 4.04907 0.00083 0.00000 0.18336 0.18348 4.23255 R9 2.62351 0.01193 0.00000 -0.00447 -0.00461 2.61890 R10 2.05830 -0.00041 0.00000 -0.00072 -0.00072 2.05758 R11 2.85362 0.00361 0.00000 0.00566 0.00562 2.85924 R12 2.02806 0.00531 0.00000 0.00889 0.00889 2.03696 R13 2.66715 -0.00893 0.00000 -0.03073 -0.03081 2.63634 R14 2.05225 0.00072 0.00000 0.00193 0.00193 2.05418 R15 2.66067 -0.01158 0.00000 0.00277 0.00248 2.66316 R16 2.05228 0.00071 0.00000 0.00191 0.00191 2.05420 R17 2.10004 -0.00712 0.00000 -0.01745 -0.01745 2.08259 R18 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R19 2.91503 0.00339 0.00000 0.01877 0.01866 2.93369 R20 2.10004 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R21 2.08944 -0.00451 0.00000 -0.01015 -0.01015 2.07929 R22 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07271 R23 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R24 2.74583 -0.01548 0.00000 -0.04366 -0.04345 2.70238 R25 2.74594 -0.01548 0.00000 -0.04369 -0.04348 2.70246 A1 1.88274 -0.00060 0.00000 -0.00886 -0.00864 1.87410 A2 1.53358 0.00226 0.00000 0.00121 0.00037 1.53395 A3 1.77894 0.00558 0.00000 0.01668 0.01660 1.79554 A4 2.29934 -0.00320 0.00000 -0.03807 -0.03815 2.26119 A5 1.90613 -0.00307 0.00000 -0.00136 -0.00144 1.90469 A6 1.94719 0.00302 0.00000 0.03838 0.03851 1.98570 A7 1.70265 0.00252 0.00000 0.00311 0.00312 1.70577 A8 1.71214 0.00002 0.00000 0.00309 0.00327 1.71541 A9 1.66261 0.00102 0.00000 -0.01273 -0.01290 1.64972 A10 2.09650 -0.00077 0.00000 -0.00751 -0.00766 2.08884 A11 2.09433 0.00006 0.00000 0.00591 0.00606 2.10038 A12 2.01601 -0.00079 0.00000 0.00428 0.00427 2.02028 A13 1.70208 0.00252 0.00000 0.00321 0.00323 1.70531 A14 1.71220 0.00001 0.00000 0.00314 0.00333 1.71552 A15 1.66213 0.00102 0.00000 -0.01264 -0.01280 1.64932 A16 2.09663 -0.00076 0.00000 -0.00755 -0.00770 2.08893 A17 2.09455 0.00006 0.00000 0.00585 0.00600 2.10055 A18 2.01607 -0.00078 0.00000 0.00427 0.00426 2.02033 A19 1.88235 -0.00062 0.00000 -0.00884 -0.00862 1.87373 A20 2.29978 -0.00319 0.00000 -0.03819 -0.03827 2.26151 A21 1.90627 -0.00306 0.00000 -0.00137 -0.00145 1.90482 A22 1.53272 0.00227 0.00000 0.00142 0.00058 1.53330 A23 1.77887 0.00558 0.00000 0.01673 0.01664 1.79551 A24 1.94737 0.00303 0.00000 0.03836 0.03849 1.98586 A25 2.10993 -0.00011 0.00000 -0.00750 -0.00759 2.10234 A26 2.06018 -0.00030 0.00000 0.00497 0.00481 2.06499 A27 2.09698 0.00015 0.00000 -0.00217 -0.00229 2.09470 A28 2.06026 -0.00029 0.00000 0.00497 0.00482 2.06508 A29 2.10992 -0.00012 0.00000 -0.00753 -0.00761 2.10231 A30 2.09692 0.00015 0.00000 -0.00214 -0.00226 2.09466 A31 1.87872 0.00170 0.00000 0.00322 0.00327 1.88200 A32 1.93896 -0.00149 0.00000 -0.00835 -0.00828 1.93068 A33 1.96888 -0.00151 0.00000 -0.00031 -0.00051 1.96837 A34 1.83855 -0.00054 0.00000 -0.00058 -0.00061 1.83793 A35 1.90600 0.00023 0.00000 -0.00330 -0.00316 1.90284 A36 1.92718 0.00171 0.00000 0.00917 0.00916 1.93634 A37 1.96886 -0.00150 0.00000 -0.00029 -0.00049 1.96837 A38 1.87869 0.00169 0.00000 0.00319 0.00325 1.88194 A39 1.93899 -0.00149 0.00000 -0.00835 -0.00828 1.93071 A40 1.90600 0.00023 0.00000 -0.00328 -0.00314 1.90285 A41 1.92718 0.00171 0.00000 0.00915 0.00914 1.93632 A42 1.83858 -0.00054 0.00000 -0.00058 -0.00061 1.83797 A43 2.03079 -0.00764 0.00000 -0.07377 -0.07369 1.95710 A44 1.89745 0.00171 0.00000 0.01534 0.01503 1.91248 A45 1.89736 0.00171 0.00000 0.01535 0.01504 1.91240 A46 1.88613 0.00076 0.00000 0.01878 0.01839 1.90452 A47 1.88612 0.00076 0.00000 0.01878 0.01839 1.90451 A48 1.85873 0.00364 0.00000 0.01216 0.01206 1.87079 A49 1.86977 0.00120 0.00000 -0.00280 -0.00280 1.86697 A50 1.86978 0.00119 0.00000 -0.00282 -0.00283 1.86696 D1 -0.99921 0.00063 0.00000 0.00377 0.00367 -0.99554 D2 -3.12883 0.00079 0.00000 0.01005 0.01003 -3.11879 D3 1.11687 0.00138 0.00000 0.00774 0.00775 1.12462 D4 2.95442 0.00331 0.00000 0.04669 0.04664 3.00106 D5 0.82481 0.00347 0.00000 0.05296 0.05300 0.87781 D6 -1.21268 0.00407 0.00000 0.05065 0.05072 -1.16196 D7 1.00669 -0.00050 0.00000 0.00644 0.00620 1.01290 D8 -1.12293 -0.00034 0.00000 0.01271 0.01257 -1.11035 D9 3.12277 0.00025 0.00000 0.01040 0.01028 3.13306 D10 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00014 D11 -1.80712 -0.00092 0.00000 0.02762 0.02729 -1.77983 D12 1.91982 0.00472 0.00000 0.01443 0.01438 1.93419 D13 1.80822 0.00091 0.00000 -0.02792 -0.02759 1.78063 D14 0.00125 0.00000 0.00000 -0.00031 -0.00031 0.00094 D15 -2.55500 0.00563 0.00000 -0.01350 -0.01322 -2.56822 D16 -1.92031 -0.00473 0.00000 -0.01436 -0.01431 -1.93462 D17 2.55590 -0.00564 0.00000 0.01325 0.01297 2.56887 D18 -0.00035 0.00000 0.00000 0.00006 0.00006 -0.00029 D19 -1.89187 -0.00059 0.00000 -0.01093 -0.01101 -1.90288 D20 0.09676 0.00019 0.00000 -0.01351 -0.01341 0.08335 D21 2.77793 -0.00602 0.00000 -0.02777 -0.02785 2.75007 D22 -1.81368 0.00074 0.00000 0.03446 0.03430 -1.77938 D23 1.13635 -0.00079 0.00000 0.00656 0.00636 1.14272 D24 0.00075 0.00214 0.00000 0.03798 0.03798 0.03873 D25 2.95079 0.00061 0.00000 0.01009 0.01004 2.96083 D26 2.71432 -0.00202 0.00000 0.04614 0.04615 2.76047 D27 -0.61883 -0.00355 0.00000 0.01825 0.01822 -0.60062 D28 -1.18886 -0.00059 0.00000 -0.01614 -0.01594 -1.20480 D29 2.99044 -0.00109 0.00000 -0.01402 -0.01390 2.97653 D30 0.98588 -0.00062 0.00000 -0.01074 -0.01065 0.97523 D31 0.58901 0.00301 0.00000 -0.01897 -0.01889 0.57012 D32 -1.51488 0.00251 0.00000 -0.01685 -0.01685 -1.53174 D33 2.76375 0.00297 0.00000 -0.01357 -0.01360 2.75015 D34 -2.96172 -0.00097 0.00000 -0.01399 -0.01387 -2.97558 D35 1.21758 -0.00147 0.00000 -0.01187 -0.01183 1.20575 D36 -0.78697 -0.00101 0.00000 -0.00859 -0.00858 -0.79555 D37 0.99943 -0.00063 0.00000 -0.00379 -0.00368 0.99575 D38 -2.95417 -0.00332 0.00000 -0.04672 -0.04667 -3.00084 D39 -1.00645 0.00050 0.00000 -0.00646 -0.00623 -1.01267 D40 3.12905 -0.00079 0.00000 -0.01007 -0.01006 3.11900 D41 -0.82455 -0.00347 0.00000 -0.05300 -0.05304 -0.87759 D42 1.12317 0.00034 0.00000 -0.01274 -0.01260 1.11058 D43 -1.11668 -0.00138 0.00000 -0.00774 -0.00775 -1.12442 D44 1.21291 -0.00406 0.00000 -0.05067 -0.05073 1.16217 D45 -3.12255 -0.00025 0.00000 -0.01041 -0.01029 -3.13284 D46 -1.13606 0.00078 0.00000 -0.00665 -0.00644 -1.14250 D47 1.81407 -0.00074 0.00000 -0.03450 -0.03434 1.77973 D48 -2.95024 -0.00061 0.00000 -0.01029 -0.01024 -2.96048 D49 -0.00011 -0.00214 0.00000 -0.03814 -0.03814 -0.03824 D50 0.61826 0.00354 0.00000 -0.01818 -0.01815 0.60012 D51 -2.71479 0.00202 0.00000 -0.04603 -0.04604 -2.76083 D52 -2.99048 0.00109 0.00000 0.01410 0.01398 -2.97650 D53 -0.98597 0.00062 0.00000 0.01082 0.01074 -0.97523 D54 1.18877 0.00059 0.00000 0.01623 0.01603 1.20480 D55 1.51575 -0.00251 0.00000 0.01677 0.01678 1.53252 D56 -2.76293 -0.00297 0.00000 0.01349 0.01353 -2.74939 D57 -0.58818 -0.00300 0.00000 0.01890 0.01883 -0.56936 D58 -1.21780 0.00147 0.00000 0.01205 0.01202 -1.20578 D59 0.78671 0.00101 0.00000 0.00877 0.00877 0.79548 D60 2.96145 0.00098 0.00000 0.01418 0.01407 2.97552 D61 -0.09620 -0.00019 0.00000 0.01341 0.01332 -0.08289 D62 1.89201 0.00058 0.00000 0.01087 0.01095 1.90296 D63 -2.77872 0.00602 0.00000 0.02794 0.02803 -2.75069 D64 0.00024 0.00000 0.00000 -0.00004 -0.00004 0.00020 D65 -2.95137 0.00154 0.00000 0.02821 0.02834 -2.92303 D66 2.95175 -0.00154 0.00000 -0.02834 -0.02846 2.92329 D67 0.00014 0.00000 0.00000 -0.00008 -0.00008 0.00006 D68 -0.00046 0.00000 0.00000 0.00004 0.00004 -0.00042 D69 2.08773 0.00132 0.00000 0.00164 0.00168 2.08941 D70 -2.18165 0.00176 0.00000 0.00419 0.00426 -2.17739 D71 -2.08871 -0.00132 0.00000 -0.00156 -0.00160 -2.09031 D72 -0.00052 0.00000 0.00000 0.00004 0.00004 -0.00048 D73 2.01329 0.00044 0.00000 0.00259 0.00262 2.01591 D74 2.18070 -0.00176 0.00000 -0.00410 -0.00418 2.17653 D75 -2.01429 -0.00044 0.00000 -0.00251 -0.00254 -2.01683 D76 -0.00048 0.00000 0.00000 0.00004 0.00004 -0.00044 D77 1.88885 0.00396 0.00000 0.05224 0.05246 1.94131 D78 -2.17559 -0.00393 0.00000 -0.01701 -0.01728 -2.19286 D79 -0.15272 -0.00084 0.00000 0.02008 0.02009 -0.13263 D80 -1.88912 -0.00396 0.00000 -0.05220 -0.05242 -1.94154 D81 2.17539 0.00393 0.00000 0.01704 0.01731 2.19270 D82 0.15252 0.00084 0.00000 -0.02005 -0.02006 0.13246 Item Value Threshold Converged? Maximum Force 0.015476 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190809 0.001800 NO RMS Displacement 0.039249 0.001200 NO Predicted change in Energy=-4.001610D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672461 0.693986 -0.963768 2 6 0 1.031588 1.361958 0.325269 3 6 0 1.032872 -1.362139 0.324352 4 6 0 -0.672429 -0.693319 -0.964519 5 1 0 -0.320357 1.380873 -1.716205 6 1 0 -0.319688 -1.379623 -1.717149 7 6 0 0.656523 0.703981 1.485931 8 1 0 0.179511 1.247262 2.297678 9 6 0 0.657086 -0.705300 1.485368 10 1 0 0.180451 -1.249586 2.296673 11 1 0 0.881448 -2.437060 0.239789 12 1 0 0.879577 2.436886 0.241713 13 6 0 2.098709 -0.775520 -0.575189 14 1 0 3.077291 -1.134628 -0.217487 15 1 0 2.001455 -1.168361 -1.598376 16 6 0 2.098205 0.776920 -0.574423 17 1 0 3.076374 1.136319 -0.215894 18 1 0 2.001145 1.170689 -1.597266 19 6 0 -2.441770 -0.000459 0.278584 20 1 0 -2.338681 -0.000961 1.370557 21 1 0 -3.493597 -0.000498 -0.037788 22 8 0 -1.789522 1.150817 -0.263768 23 8 0 -1.789145 -1.151101 -0.264765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.238657 0.000000 3 C 2.965647 2.724097 0.000000 4 C 1.387305 2.965028 2.239768 0.000000 5 H 1.077939 2.448618 3.676849 2.234113 0.000000 6 H 2.234253 3.676097 2.448970 1.077910 2.760497 7 C 2.786992 1.385909 2.399949 3.118216 3.415575 8 H 3.415992 2.151647 3.381008 3.890191 4.047094 9 C 3.118327 2.399925 1.385861 2.787419 3.944310 10 H 3.890425 3.380981 2.151590 3.416462 4.824242 11 H 3.696841 3.802945 1.088824 2.627837 4.454982 12 H 2.626730 1.088834 3.803015 3.696202 2.527538 13 C 3.160669 2.553113 1.513045 2.799561 3.435670 14 H 4.238090 3.272985 2.127205 3.848794 4.485301 15 H 3.319773 3.323187 2.161616 2.788745 3.450115 16 C 2.799118 1.513072 2.553097 3.160727 2.741874 17 H 3.848213 2.127186 3.272622 4.238106 3.721360 18 H 2.788680 2.161658 3.323459 3.320074 2.334030 19 C 2.270715 3.731297 3.732212 2.270667 3.222988 20 H 2.950984 3.782709 3.783480 2.950989 3.938425 21 H 3.049353 4.739767 4.740690 3.049233 3.846391 22 O 1.395177 2.889672 3.824492 2.267109 2.078688 23 O 2.267142 3.823629 2.890567 1.395089 3.267248 6 7 8 9 10 6 H 0.000000 7 C 3.943871 0.000000 8 H 4.823750 1.087027 0.000000 9 C 3.415394 1.409281 2.168047 0.000000 10 H 4.046952 2.168034 2.496849 1.087034 0.000000 11 H 2.527945 3.386680 4.278067 2.144947 2.476341 12 H 4.454338 2.144946 2.476345 3.386668 4.278051 13 C 2.741835 2.918397 4.003540 2.515771 3.485978 14 H 3.721355 3.484571 4.516258 2.990222 3.837433 15 H 2.333762 3.850644 4.932945 3.395766 4.300472 16 C 3.435508 2.515716 3.485910 2.918311 4.003461 17 H 4.485195 2.989783 3.836947 3.484079 4.515739 18 H 3.450323 3.395870 4.300558 3.850774 4.933094 19 C 3.223085 3.399021 3.536194 3.399418 3.536814 20 H 3.938397 3.079205 2.959545 3.079594 2.960200 21 H 3.846549 4.476774 4.528027 4.477156 4.528638 22 O 3.267392 3.040435 3.232243 3.534195 4.024747 23 O 2.078688 3.533773 4.024160 3.040682 3.232642 11 12 13 14 15 11 H 0.000000 12 H 4.873948 0.000000 13 C 2.215091 3.531738 0.000000 14 H 2.593677 4.218593 1.102059 0.000000 15 H 2.498572 4.200280 1.100315 1.750833 0.000000 16 C 3.531729 2.215089 1.552441 2.177161 2.200446 17 H 4.218339 2.593607 2.177166 2.270948 2.894522 18 H 4.200517 2.498603 2.200429 2.894196 2.339051 19 C 4.120960 4.119874 4.684613 5.656188 4.962784 20 H 4.193143 4.192203 4.906761 5.756721 5.386480 21 H 5.015467 5.014341 5.671274 6.670467 5.830518 22 O 4.501167 3.005591 4.350413 5.376920 4.640180 23 O 3.006714 4.500250 3.918269 4.866694 4.018391 16 17 18 19 20 16 C 0.000000 17 H 1.102055 0.000000 18 H 1.100311 1.750854 0.000000 19 C 4.684369 5.655678 4.962851 0.000000 20 H 4.906527 5.756132 5.386541 1.096828 0.000000 21 H 5.671033 6.669977 5.830595 1.098376 1.821336 22 O 3.918000 4.866153 4.018428 1.430038 2.073447 23 O 4.350246 5.376611 4.640319 1.430078 2.073424 21 22 23 21 H 0.000000 22 O 2.068929 0.000000 23 O 2.068953 2.301917 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 -0.698692 0.693915 -0.944753 2 6 0 1.041697 1.361949 0.294748 3 6 0 1.042834 -1.362148 0.294100 4 6 0 -0.698743 -0.693390 -0.945350 5 1 0 -0.368308 1.380703 -1.707066 6 1 0 -0.367788 -1.379794 -1.707721 7 6 0 0.700085 0.704117 1.465775 8 1 0 0.246602 1.247512 2.290823 9 6 0 0.700570 -0.705164 1.465353 10 1 0 0.247403 -1.249337 2.290071 11 1 0 0.888997 -2.437072 0.214039 12 1 0 0.887397 2.436875 0.215472 13 6 0 2.082428 -0.775680 -0.635741 14 1 0 3.070862 -1.134795 -0.306244 15 1 0 1.955818 -1.168629 -1.655669 16 6 0 2.082016 0.776761 -0.635133 17 1 0 3.070092 1.136153 -0.304880 18 1 0 1.955643 1.170421 -1.654812 19 6 0 -2.431629 -0.000309 0.347968 20 1 0 -2.297228 -0.000694 1.436530 21 1 0 -3.492107 -0.000332 0.061929 22 8 0 -1.795172 1.150876 -0.213018 23 8 0 -1.794925 -1.151041 -0.213767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376604 1.0404389 0.9659665 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 653.9159880927 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000058 -0.013844 0.000020 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=164757868. 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) = -500.489121894 A.U. after 13 cycles NFock= 13 Conv=0.47D-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 -0.000441302 0.006641293 0.006958518 2 6 -0.004613591 -0.000722061 -0.006807305 3 6 -0.004625364 0.000731479 -0.006816338 4 6 -0.000427708 -0.006651163 0.006964862 5 1 -0.000155697 -0.002437488 -0.004636073 6 1 -0.000164513 0.002437605 -0.004646168 7 6 0.002929464 -0.004715411 0.004934154 8 1 -0.000909017 0.000056947 -0.000291794 9 6 0.002918273 0.004718103 0.004937680 10 1 -0.000905931 -0.000057380 -0.000292524 11 1 0.000908967 -0.000176245 0.001931308 12 1 0.000907681 0.000169480 0.001928628 13 6 0.004726758 -0.002879370 0.000218151 14 1 -0.001481419 0.000605819 -0.001114427 15 1 -0.000433347 -0.000034545 0.001383472 16 6 0.004727272 0.002883080 0.000225586 17 1 -0.001481790 -0.000605936 -0.001115569 18 1 -0.000435419 0.000033632 0.001382835 19 6 0.005970685 0.000004732 -0.006587535 20 1 -0.002966423 -0.000000298 -0.000671784 21 1 -0.000466786 -0.000001367 0.002492213 22 8 -0.001790749 -0.004435433 -0.000190892 23 8 -0.001790044 0.004434527 -0.000186996 ------------------------------------------------------------------- Cartesian Forces: Max 0.006964862 RMS 0.003212885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003896769 RMS 0.001175668 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 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05490 0.07203 0.07277 0.07504 Eigenvalues --- 0.07637 0.07910 0.08525 0.09236 0.09515 Eigenvalues --- 0.09550 0.10089 0.10656 0.10976 0.11813 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23560 0.25516 0.25893 0.26144 0.28657 Eigenvalues --- 0.29813 0.29991 0.30415 0.31515 0.31911 Eigenvalues --- 0.32138 0.32741 0.33970 0.35269 0.35276 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39130 Eigenvalues --- 0.41543 0.41745 0.43867 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D21 1 -0.55925 -0.55882 -0.17959 0.17958 -0.14577 D63 R2 D27 D50 D26 1 0.14569 0.12718 -0.11963 0.11958 -0.11608 RFO step: Lambda0=5.928476546D-04 Lambda=-2.37136867D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03506436 RMS(Int)= 0.00048844 Iteration 2 RMS(Cart)= 0.00053771 RMS(Int)= 0.00009792 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23045 0.00085 0.00000 0.11164 0.11167 4.34212 R2 2.62163 0.00190 0.00000 -0.00997 -0.00991 2.61172 R3 2.03701 0.00163 0.00000 0.00457 0.00457 2.04158 R4 2.63650 -0.00146 0.00000 -0.01148 -0.01150 2.62500 R5 2.61899 0.00389 0.00000 -0.00456 -0.00461 2.61438 R6 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R7 2.85929 0.00122 0.00000 0.00294 0.00294 2.86223 R8 4.23255 0.00084 0.00000 0.10981 0.10984 4.34239 R9 2.61890 0.00390 0.00000 -0.00445 -0.00449 2.61440 R10 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R11 2.85924 0.00122 0.00000 0.00300 0.00300 2.86224 R12 2.03696 0.00164 0.00000 0.00463 0.00463 2.04158 R13 2.63634 -0.00147 0.00000 -0.01130 -0.01132 2.62502 R14 2.05418 0.00021 0.00000 0.00081 0.00081 2.05500 R15 2.66316 -0.00350 0.00000 0.00357 0.00347 2.66662 R16 2.05420 0.00021 0.00000 0.00080 0.00080 2.05500 R17 2.08259 -0.00188 0.00000 -0.00630 -0.00630 2.07629 R18 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R19 2.93369 0.00109 0.00000 0.01024 0.01022 2.94391 R20 2.08258 -0.00188 0.00000 -0.00629 -0.00629 2.07630 R21 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R22 2.07271 -0.00095 0.00000 0.00072 0.00072 2.07342 R23 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R24 2.70238 -0.00360 0.00000 -0.01185 -0.01181 2.69057 R25 2.70246 -0.00360 0.00000 -0.01194 -0.01190 2.69056 A1 1.87410 -0.00033 0.00000 -0.00540 -0.00534 1.86876 A2 1.53395 0.00095 0.00000 0.00996 0.00959 1.54353 A3 1.79554 0.00236 0.00000 0.01198 0.01197 1.80751 A4 2.26119 -0.00151 0.00000 -0.03775 -0.03772 2.22347 A5 1.90469 -0.00104 0.00000 0.00235 0.00222 1.90692 A6 1.98570 0.00117 0.00000 0.02811 0.02806 2.01376 A7 1.70577 0.00112 0.00000 0.00219 0.00222 1.70799 A8 1.71541 0.00007 0.00000 0.01325 0.01334 1.72875 A9 1.64972 0.00032 0.00000 -0.00929 -0.00937 1.64034 A10 2.08884 -0.00032 0.00000 -0.00965 -0.00975 2.07909 A11 2.10038 -0.00010 0.00000 0.00319 0.00325 2.10364 A12 2.02028 -0.00020 0.00000 0.00410 0.00413 2.02442 A13 1.70531 0.00112 0.00000 0.00258 0.00260 1.70791 A14 1.71552 0.00007 0.00000 0.01331 0.01340 1.72892 A15 1.64932 0.00032 0.00000 -0.00900 -0.00908 1.64024 A16 2.08893 -0.00032 0.00000 -0.00975 -0.00985 2.07908 A17 2.10055 -0.00011 0.00000 0.00306 0.00313 2.10368 A18 2.02033 -0.00020 0.00000 0.00403 0.00406 2.02440 A19 1.87373 -0.00034 0.00000 -0.00503 -0.00496 1.86877 A20 2.26151 -0.00151 0.00000 -0.03810 -0.03806 2.22344 A21 1.90482 -0.00104 0.00000 0.00221 0.00207 1.90689 A22 1.53330 0.00095 0.00000 0.01058 0.01023 1.54353 A23 1.79551 0.00236 0.00000 0.01210 0.01210 1.80761 A24 1.98586 0.00117 0.00000 0.02798 0.02790 2.01376 A25 2.10234 -0.00008 0.00000 -0.00574 -0.00591 2.09644 A26 2.06499 -0.00011 0.00000 0.00323 0.00317 2.06815 A27 2.09470 0.00005 0.00000 -0.00334 -0.00353 2.09117 A28 2.06508 -0.00011 0.00000 0.00314 0.00308 2.06816 A29 2.10231 -0.00008 0.00000 -0.00572 -0.00589 2.09642 A30 2.09466 0.00005 0.00000 -0.00330 -0.00349 2.09118 A31 1.88200 0.00060 0.00000 0.00302 0.00304 1.88504 A32 1.93068 -0.00058 0.00000 -0.00582 -0.00579 1.92489 A33 1.96837 -0.00044 0.00000 0.00027 0.00018 1.96855 A34 1.83793 -0.00014 0.00000 0.00030 0.00029 1.83822 A35 1.90284 0.00004 0.00000 0.00066 0.00069 1.90354 A36 1.93634 0.00055 0.00000 0.00174 0.00174 1.93808 A37 1.96837 -0.00044 0.00000 0.00028 0.00020 1.96856 A38 1.88194 0.00060 0.00000 0.00303 0.00305 1.88500 A39 1.93071 -0.00058 0.00000 -0.00581 -0.00578 1.92492 A40 1.90285 0.00005 0.00000 0.00064 0.00067 1.90353 A41 1.93632 0.00054 0.00000 0.00175 0.00175 1.93807 A42 1.83797 -0.00014 0.00000 0.00027 0.00026 1.83824 A43 1.95710 -0.00267 0.00000 -0.03499 -0.03498 1.92212 A44 1.91248 0.00062 0.00000 0.00439 0.00443 1.91691 A45 1.91240 0.00062 0.00000 0.00447 0.00451 1.91692 A46 1.90452 0.00032 0.00000 0.00996 0.00991 1.91443 A47 1.90451 0.00032 0.00000 0.00997 0.00992 1.91442 A48 1.87079 0.00096 0.00000 0.00815 0.00776 1.87855 A49 1.86697 0.00056 0.00000 -0.00232 -0.00278 1.86419 A50 1.86696 0.00056 0.00000 -0.00231 -0.00276 1.86420 D1 -0.99554 0.00027 0.00000 0.00270 0.00267 -0.99287 D2 -3.11879 0.00030 0.00000 0.00889 0.00887 -3.10992 D3 1.12462 0.00043 0.00000 0.00443 0.00444 1.12906 D4 3.00106 0.00161 0.00000 0.04055 0.04054 3.04160 D5 0.87781 0.00164 0.00000 0.04673 0.04674 0.92456 D6 -1.16196 0.00176 0.00000 0.04227 0.04232 -1.11964 D7 1.01290 0.00004 0.00000 0.00860 0.00843 1.02132 D8 -1.11035 0.00007 0.00000 0.01479 0.01463 -1.09573 D9 3.13306 0.00019 0.00000 0.01033 0.01020 -3.13992 D10 -0.00014 0.00000 0.00000 0.00004 0.00004 -0.00010 D11 -1.77983 -0.00026 0.00000 0.00879 0.00874 -1.77108 D12 1.93419 0.00208 0.00000 0.01260 0.01257 1.94676 D13 1.78063 0.00026 0.00000 -0.00978 -0.00973 1.77090 D14 0.00094 0.00000 0.00000 -0.00104 -0.00102 -0.00008 D15 -2.56822 0.00234 0.00000 0.00278 0.00280 -2.56543 D16 -1.93462 -0.00208 0.00000 -0.01226 -0.01222 -1.94685 D17 2.56887 -0.00234 0.00000 -0.00351 -0.00352 2.56535 D18 -0.00029 0.00000 0.00000 0.00030 0.00030 0.00001 D19 -1.90288 -0.00032 0.00000 -0.03273 -0.03270 -1.93558 D20 0.08335 0.00001 0.00000 -0.03216 -0.03205 0.05130 D21 2.75007 -0.00275 0.00000 -0.05653 -0.05677 2.69330 D22 -1.77938 0.00043 0.00000 0.03374 0.03368 -1.74570 D23 1.14272 -0.00029 0.00000 0.00341 0.00333 1.14604 D24 0.03873 0.00112 0.00000 0.04807 0.04803 0.08676 D25 2.96083 0.00040 0.00000 0.01774 0.01768 2.97850 D26 2.76047 -0.00062 0.00000 0.04261 0.04262 2.80309 D27 -0.60062 -0.00134 0.00000 0.01228 0.01227 -0.58835 D28 -1.20480 -0.00032 0.00000 -0.01004 -0.00999 -1.21478 D29 2.97653 -0.00051 0.00000 -0.01306 -0.01302 2.96351 D30 0.97523 -0.00039 0.00000 -0.01202 -0.01199 0.96324 D31 0.57012 0.00117 0.00000 -0.01252 -0.01249 0.55762 D32 -1.53174 0.00098 0.00000 -0.01554 -0.01553 -1.54727 D33 2.75015 0.00111 0.00000 -0.01450 -0.01450 2.73565 D34 -2.97558 -0.00053 0.00000 -0.02095 -0.02094 -2.99652 D35 1.20575 -0.00072 0.00000 -0.02397 -0.02397 1.18177 D36 -0.79555 -0.00059 0.00000 -0.02293 -0.02294 -0.81850 D37 0.99575 -0.00028 0.00000 -0.00276 -0.00272 0.99302 D38 -3.00084 -0.00161 0.00000 -0.04064 -0.04064 -3.04148 D39 -1.01267 -0.00004 0.00000 -0.00870 -0.00852 -1.02120 D40 3.11900 -0.00031 0.00000 -0.00894 -0.00892 3.11008 D41 -0.87759 -0.00164 0.00000 -0.04682 -0.04683 -0.92442 D42 1.11058 -0.00007 0.00000 -0.01488 -0.01472 1.09586 D43 -1.12442 -0.00043 0.00000 -0.00449 -0.00450 -1.12892 D44 1.16217 -0.00176 0.00000 -0.04237 -0.04241 1.11976 D45 -3.13284 -0.00019 0.00000 -0.01043 -0.01030 3.14004 D46 -1.14250 0.00029 0.00000 -0.00350 -0.00342 -1.14593 D47 1.77973 -0.00043 0.00000 -0.03397 -0.03391 1.74583 D48 -2.96048 -0.00040 0.00000 -0.01812 -0.01805 -2.97853 D49 -0.03824 -0.00112 0.00000 -0.04858 -0.04853 -0.08678 D50 0.60012 0.00134 0.00000 -0.01183 -0.01182 0.58830 D51 -2.76083 0.00062 0.00000 -0.04229 -0.04231 -2.80314 D52 -2.97650 0.00052 0.00000 0.01323 0.01320 -2.96330 D53 -0.97523 0.00039 0.00000 0.01222 0.01219 -0.96304 D54 1.20480 0.00033 0.00000 0.01021 0.01016 1.21496 D55 1.53252 -0.00098 0.00000 0.01511 0.01511 1.54763 D56 -2.74939 -0.00111 0.00000 0.01410 0.01410 -2.73529 D57 -0.56936 -0.00117 0.00000 0.01209 0.01207 -0.55729 D58 -1.20578 0.00072 0.00000 0.02434 0.02435 -1.18143 D59 0.79548 0.00059 0.00000 0.02333 0.02335 0.81883 D60 2.97552 0.00053 0.00000 0.02132 0.02131 2.99683 D61 -0.08289 -0.00001 0.00000 0.03168 0.03157 -0.05132 D62 1.90296 0.00032 0.00000 0.03268 0.03265 1.93561 D63 -2.75069 0.00276 0.00000 0.05718 0.05746 -2.69323 D64 0.00020 0.00000 0.00000 -0.00024 -0.00024 -0.00004 D65 -2.92303 0.00073 0.00000 0.03041 0.03047 -2.89257 D66 2.92329 -0.00073 0.00000 -0.03075 -0.03081 2.89247 D67 0.00006 0.00000 0.00000 -0.00011 -0.00010 -0.00005 D68 -0.00042 0.00000 0.00000 0.00020 0.00020 -0.00022 D69 2.08941 0.00051 0.00000 0.00463 0.00463 2.09404 D70 -2.17739 0.00068 0.00000 0.00632 0.00634 -2.17104 D71 -2.09031 -0.00050 0.00000 -0.00421 -0.00421 -2.09453 D72 -0.00048 0.00000 0.00000 0.00022 0.00022 -0.00027 D73 2.01591 0.00017 0.00000 0.00191 0.00192 2.01783 D74 2.17653 -0.00067 0.00000 -0.00594 -0.00596 2.17057 D75 -2.01683 -0.00017 0.00000 -0.00151 -0.00153 -2.01836 D76 -0.00044 0.00000 0.00000 0.00018 0.00018 -0.00026 D77 1.94131 0.00148 0.00000 0.06299 0.06297 2.00428 D78 -2.19286 -0.00124 0.00000 0.02884 0.02880 -2.16407 D79 -0.13263 -0.00015 0.00000 0.05054 0.05054 -0.08210 D80 -1.94154 -0.00148 0.00000 -0.06275 -0.06274 -2.00427 D81 2.19270 0.00124 0.00000 -0.02866 -0.02863 2.16407 D82 0.13246 0.00015 0.00000 -0.05036 -0.05036 0.08210 Item Value Threshold Converged? Maximum Force 0.003897 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217497 0.001800 NO RMS Displacement 0.035039 0.001200 NO Predicted change in Energy=-9.744024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701623 0.691254 -0.956246 2 6 0 1.065219 1.365659 0.348786 3 6 0 1.066012 -1.365593 0.347596 4 6 0 -0.701341 -0.690810 -0.956802 5 1 0 -0.339404 1.347755 -1.734048 6 1 0 -0.338912 -1.346517 -1.735179 7 6 0 0.705797 0.704991 1.509960 8 1 0 0.212995 1.245183 2.314883 9 6 0 0.706232 -0.706124 1.509355 10 1 0 0.213803 -1.247314 2.313836 11 1 0 0.924134 -2.443265 0.284367 12 1 0 0.922665 2.443291 0.286442 13 6 0 2.110563 -0.778186 -0.578673 14 1 0 3.095821 -1.137022 -0.250492 15 1 0 1.982275 -1.172064 -1.595844 16 6 0 2.110220 0.779662 -0.577861 17 1 0 3.095238 1.138580 -0.249042 18 1 0 1.982025 1.174532 -1.594657 19 6 0 -2.486569 -0.000610 0.242078 20 1 0 -2.453775 -0.001045 1.338797 21 1 0 -3.530024 -0.000675 -0.105371 22 8 0 -1.813607 1.148904 -0.260819 23 8 0 -1.813162 -1.149450 -0.261747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.297751 0.000000 3 C 3.009178 2.731253 0.000000 4 C 1.382063 3.009046 2.297895 0.000000 5 H 1.080358 2.512267 3.697390 2.211527 0.000000 6 H 2.211517 3.697350 2.512395 1.080360 2.694272 7 C 2.839576 1.383471 2.401700 3.164366 3.468311 8 H 3.441460 2.146239 3.378463 3.909987 4.087727 9 C 3.164476 2.401682 1.383483 2.839617 3.978874 10 H 3.910176 3.378455 2.146240 3.441549 4.840019 11 H 3.742647 3.812080 1.088808 2.693282 4.476869 12 H 2.692994 1.088806 3.812071 3.742411 2.622098 13 C 3.195341 2.559100 1.514631 2.838559 3.443378 14 H 4.273319 3.278092 2.128398 3.887984 4.491751 15 H 3.329316 3.326051 2.157302 2.800317 3.429108 16 C 2.838565 1.514627 2.559094 3.195428 2.767699 17 H 3.887980 2.128366 3.277899 4.273360 3.747768 18 H 2.800552 2.157320 3.326208 3.329686 2.332052 19 C 2.258471 3.807004 3.807249 2.258480 3.214573 20 H 2.969265 3.902733 3.902995 2.969272 3.966384 21 H 3.033579 4.815536 4.815779 3.033590 3.827650 22 O 1.389090 2.950634 3.871055 2.259662 2.093613 23 O 2.259654 3.870865 2.950874 1.389100 3.252024 6 7 8 9 10 6 H 0.000000 7 C 3.978823 0.000000 8 H 4.839888 1.087457 0.000000 9 C 3.468347 1.411115 2.167893 0.000000 10 H 4.087769 2.167895 2.492497 1.087457 0.000000 11 H 2.622347 3.385448 4.270054 2.136758 2.460409 12 H 4.476737 2.136753 2.460421 3.385436 4.270055 13 C 2.767749 2.921569 4.008423 2.517379 3.490613 14 H 3.747743 3.493481 4.535056 2.998811 3.859270 15 H 2.331901 3.846914 4.926178 3.389343 4.291708 16 C 3.443585 2.517335 3.490580 2.921509 4.008359 17 H 4.491960 2.998586 3.859068 3.493171 4.534700 18 H 3.429604 3.389376 4.291732 3.846999 4.926282 19 C 3.214567 3.506651 3.624385 3.506811 3.624701 20 H 3.966392 3.242019 3.101208 3.242202 3.101590 21 H 3.827631 4.587967 4.628172 4.588122 4.628489 22 O 3.252013 3.111288 3.278815 3.595029 4.059692 23 O 2.093621 3.594864 4.059384 3.111380 3.278992 11 12 13 14 15 11 H 0.000000 12 H 4.886556 0.000000 13 C 2.219219 3.540825 0.000000 14 H 2.590090 4.222504 1.098726 0.000000 15 H 2.504158 4.211480 1.098287 1.746764 0.000000 16 C 3.540832 2.219227 1.557849 2.179967 2.204970 17 H 4.222302 2.590191 2.179963 2.275603 2.896832 18 H 4.211688 2.504102 2.204961 2.896654 2.346596 19 C 4.195384 4.194937 4.734119 5.718141 4.972005 20 H 4.299597 4.299137 5.011369 5.883392 5.446279 21 H 5.094866 5.094401 5.713559 6.724148 5.829160 22 O 4.549300 3.076055 4.383356 5.415537 4.645202 23 O 3.076521 4.548961 3.953971 4.909011 4.023142 16 17 18 19 20 16 C 0.000000 17 H 1.098729 0.000000 18 H 1.098285 1.746773 0.000000 19 C 4.734089 5.718001 4.972211 0.000000 20 H 5.011301 5.883157 5.446416 1.097208 0.000000 21 H 5.713539 6.724034 5.829387 1.099781 1.801092 22 O 3.953893 4.908870 4.023257 1.423786 2.071466 23 O 4.383415 5.415499 4.645533 1.423780 2.071463 21 22 23 21 H 0.000000 22 O 2.071662 0.000000 23 O 2.071655 2.298354 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 -0.743362 0.691048 -0.929663 2 6 0 1.079619 1.365604 0.295643 3 6 0 1.079892 -1.365648 0.295447 4 6 0 -0.743340 -0.691015 -0.929712 5 1 0 -0.415808 1.347195 -1.722981 6 1 0 -0.415827 -1.347077 -1.723119 7 6 0 0.771825 0.705431 1.471834 8 1 0 0.315220 1.246012 2.297575 9 6 0 0.771992 -0.705684 1.471742 10 1 0 0.315556 -1.246485 2.297431 11 1 0 0.935172 -2.443316 0.238964 12 1 0 0.934630 2.443240 0.239263 13 6 0 2.082528 -0.778778 -0.676362 14 1 0 3.081283 -1.137677 -0.391971 15 1 0 1.909283 -1.173006 -1.686712 16 6 0 2.082487 0.779070 -0.676123 17 1 0 3.081153 1.137925 -0.391354 18 1 0 1.909485 1.173589 -1.686397 19 6 0 -2.473645 -0.000040 0.346741 20 1 0 -2.392347 -0.000077 1.440933 21 1 0 -3.531453 -0.000037 0.045810 22 8 0 -1.823401 1.149163 -0.185879 23 8 0 -1.823390 -1.149191 -0.185961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282091 1.0116572 0.9431940 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 650.1570357385 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000137 -0.008542 0.000056 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=164757868. 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) = -500.490149321 A.U. after 13 cycles NFock= 13 Conv=0.47D-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 0.000674036 0.001224466 0.000494987 2 6 -0.000537799 0.000001805 -0.000940960 3 6 -0.000536865 0.000006676 -0.000930797 4 6 0.000662080 -0.001228333 0.000484582 5 1 -0.000240786 -0.000255763 -0.000526890 6 1 -0.000239216 0.000254954 -0.000523009 7 6 0.000390998 -0.000462669 0.000599782 8 1 0.000031915 -0.000000627 0.000052818 9 6 0.000393964 0.000457219 0.000588736 10 1 0.000031019 0.000000496 0.000052967 11 1 0.000219190 -0.000045974 0.000260566 12 1 0.000223297 0.000047063 0.000263310 13 6 0.000498654 -0.000109376 0.000202696 14 1 0.000050210 -0.000022241 -0.000074419 15 1 -0.000090155 0.000020100 0.000022644 16 6 0.000505479 0.000108643 0.000203410 17 1 0.000049841 0.000022174 -0.000076347 18 1 -0.000091531 -0.000019505 0.000022796 19 6 -0.000491909 0.000001744 0.000082323 20 1 -0.000191568 0.000000107 -0.000208201 21 1 -0.000063470 0.000000471 -0.000240678 22 8 -0.000629523 -0.000157408 0.000094941 23 8 -0.000617861 0.000155974 0.000094742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228333 RMS 0.000400602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851406 RMS 0.000235512 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 0.01597 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05188 Eigenvalues --- 0.05192 0.05464 0.07199 0.07240 0.07503 Eigenvalues --- 0.07567 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09512 0.10062 0.10655 0.10971 0.11802 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19025 Eigenvalues --- 0.23549 0.25511 0.25892 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31515 0.31909 Eigenvalues --- 0.32086 0.32739 0.33968 0.35269 0.35276 Eigenvalues --- 0.35974 0.36064 0.37504 0.38794 0.39116 Eigenvalues --- 0.41538 0.41740 0.43852 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D63 1 -0.56211 -0.56208 -0.17468 0.17453 0.15439 D21 R2 D50 D27 D57 1 -0.15426 0.12448 0.11764 -0.11759 -0.11193 RFO step: Lambda0=7.357716759D-06 Lambda=-1.89368977D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396638 RMS(Int)= 0.00047525 Iteration 2 RMS(Cart)= 0.00056964 RMS(Int)= 0.00011897 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34212 0.00051 0.00000 0.02058 0.02057 4.36269 R2 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R3 2.04158 0.00014 0.00000 0.00090 0.00090 2.04248 R4 2.62500 0.00072 0.00000 0.00086 0.00087 2.62587 R5 2.61438 0.00051 0.00000 -0.00030 -0.00033 2.61406 R6 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R7 2.86223 0.00019 0.00000 0.00067 0.00070 2.86293 R8 4.34239 0.00050 0.00000 0.02212 0.02212 4.36451 R9 2.61440 0.00050 0.00000 -0.00043 -0.00045 2.61395 R10 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R11 2.86224 0.00018 0.00000 0.00060 0.00063 2.86287 R12 2.04158 0.00014 0.00000 0.00086 0.00086 2.04245 R13 2.62502 0.00071 0.00000 0.00064 0.00065 2.62566 R14 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R15 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R16 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R17 2.07629 0.00003 0.00000 0.00014 0.00014 2.07643 R18 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R19 2.94391 0.00000 0.00000 0.00064 0.00071 2.94462 R20 2.07630 0.00003 0.00000 0.00012 0.00012 2.07641 R21 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R22 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R23 2.07828 0.00014 0.00000 0.00206 0.00206 2.08034 R24 2.69057 0.00007 0.00000 -0.00008 -0.00010 2.69047 R25 2.69056 0.00008 0.00000 0.00004 0.00002 2.69058 A1 1.86876 -0.00012 0.00000 -0.00093 -0.00092 1.86784 A2 1.54353 -0.00001 0.00000 0.00393 0.00389 1.54743 A3 1.80751 0.00078 0.00000 0.00156 0.00168 1.80920 A4 2.22347 -0.00006 0.00000 -0.00617 -0.00611 2.21736 A5 1.90692 -0.00029 0.00000 0.00022 0.00001 1.90692 A6 2.01376 0.00005 0.00000 0.00351 0.00361 2.01737 A7 1.70799 0.00034 0.00000 -0.00010 -0.00007 1.70792 A8 1.72875 -0.00001 0.00000 0.00576 0.00577 1.73452 A9 1.64034 -0.00002 0.00000 -0.00087 -0.00091 1.63943 A10 2.07909 -0.00001 0.00000 -0.00180 -0.00183 2.07726 A11 2.10364 -0.00013 0.00000 0.00015 0.00014 2.10378 A12 2.02442 0.00000 0.00000 -0.00027 -0.00024 2.02418 A13 1.70791 0.00034 0.00000 -0.00043 -0.00040 1.70751 A14 1.72892 -0.00002 0.00000 0.00567 0.00568 1.73460 A15 1.64024 -0.00002 0.00000 -0.00115 -0.00119 1.63905 A16 2.07908 -0.00001 0.00000 -0.00173 -0.00176 2.07731 A17 2.10368 -0.00013 0.00000 0.00031 0.00031 2.10398 A18 2.02440 0.00000 0.00000 -0.00021 -0.00017 2.02422 A19 1.86877 -0.00012 0.00000 -0.00138 -0.00137 1.86740 A20 2.22344 -0.00006 0.00000 -0.00584 -0.00578 2.21767 A21 1.90689 -0.00029 0.00000 0.00037 0.00016 1.90705 A22 1.54353 -0.00001 0.00000 0.00335 0.00332 1.54685 A23 1.80761 0.00078 0.00000 0.00146 0.00159 1.80920 A24 2.01376 0.00004 0.00000 0.00367 0.00377 2.01753 A25 2.09644 0.00003 0.00000 0.00037 0.00036 2.09679 A26 2.06815 -0.00001 0.00000 0.00061 0.00063 2.06878 A27 2.09117 -0.00003 0.00000 -0.00045 -0.00046 2.09071 A28 2.06816 0.00000 0.00000 0.00071 0.00072 2.06889 A29 2.09642 0.00003 0.00000 0.00033 0.00032 2.09675 A30 2.09118 -0.00003 0.00000 -0.00048 -0.00049 2.09068 A31 1.88504 0.00006 0.00000 0.00083 0.00083 1.88587 A32 1.92489 -0.00007 0.00000 -0.00135 -0.00135 1.92354 A33 1.96855 0.00000 0.00000 0.00044 0.00043 1.96898 A34 1.83822 0.00000 0.00000 -0.00006 -0.00006 1.83817 A35 1.90354 -0.00002 0.00000 0.00126 0.00126 1.90479 A36 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93704 A37 1.96856 0.00000 0.00000 0.00042 0.00041 1.96897 A38 1.88500 0.00007 0.00000 0.00081 0.00082 1.88581 A39 1.92492 -0.00007 0.00000 -0.00137 -0.00137 1.92355 A40 1.90353 -0.00002 0.00000 0.00130 0.00129 1.90482 A41 1.93807 0.00002 0.00000 -0.00107 -0.00106 1.93701 A42 1.83824 0.00000 0.00000 -0.00001 -0.00001 1.83822 A43 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A44 1.91691 0.00009 0.00000 -0.00175 -0.00158 1.91533 A45 1.91692 0.00009 0.00000 -0.00186 -0.00169 1.91522 A46 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A47 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91551 A48 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A49 1.86419 0.00037 0.00000 0.00225 0.00143 1.86562 A50 1.86420 0.00037 0.00000 0.00223 0.00140 1.86560 D1 -0.99287 0.00011 0.00000 0.00034 0.00038 -0.99250 D2 -3.10992 0.00003 0.00000 0.00076 0.00081 -3.10911 D3 1.12906 0.00003 0.00000 0.00030 0.00033 1.12939 D4 3.04160 0.00020 0.00000 0.00566 0.00565 3.04725 D5 0.92456 0.00012 0.00000 0.00608 0.00608 0.93063 D6 -1.11964 0.00012 0.00000 0.00562 0.00560 -1.11405 D7 1.02132 0.00009 0.00000 0.00091 0.00077 1.02209 D8 -1.09573 0.00001 0.00000 0.00133 0.00120 -1.09453 D9 -3.13992 0.00001 0.00000 0.00087 0.00072 -3.13921 D10 -0.00010 0.00000 0.00000 -0.00018 -0.00018 -0.00027 D11 -1.77108 0.00014 0.00000 -0.00078 -0.00077 -1.77186 D12 1.94676 0.00071 0.00000 0.00101 0.00105 1.94781 D13 1.77090 -0.00013 0.00000 0.00142 0.00141 1.77232 D14 -0.00008 0.00000 0.00000 0.00082 0.00081 0.00073 D15 -2.56543 0.00058 0.00000 0.00261 0.00264 -2.56278 D16 -1.94685 -0.00071 0.00000 -0.00163 -0.00167 -1.94852 D17 2.56535 -0.00058 0.00000 -0.00223 -0.00227 2.56308 D18 0.00001 0.00000 0.00000 -0.00044 -0.00044 -0.00043 D19 -1.93558 -0.00018 0.00000 -0.04142 -0.04140 -1.97699 D20 0.05130 -0.00006 0.00000 -0.04163 -0.04163 0.00967 D21 2.69330 -0.00058 0.00000 -0.04767 -0.04773 2.64558 D22 -1.74570 -0.00005 0.00000 -0.00097 -0.00099 -1.74669 D23 1.14604 -0.00008 0.00000 0.00132 0.00129 1.14733 D24 0.08676 0.00014 0.00000 0.00525 0.00524 0.09200 D25 2.97850 0.00011 0.00000 0.00754 0.00752 2.98602 D26 2.80309 -0.00020 0.00000 0.00009 0.00010 2.80320 D27 -0.58835 -0.00023 0.00000 0.00238 0.00238 -0.58597 D28 -1.21478 -0.00014 0.00000 -0.00155 -0.00157 -1.21635 D29 2.96351 -0.00016 0.00000 -0.00399 -0.00400 2.95951 D30 0.96324 -0.00016 0.00000 -0.00371 -0.00371 0.95953 D31 0.55762 0.00022 0.00000 -0.00218 -0.00218 0.55544 D32 -1.54727 0.00020 0.00000 -0.00462 -0.00462 -1.55189 D33 2.73565 0.00020 0.00000 -0.00433 -0.00433 2.73131 D34 -2.99652 -0.00012 0.00000 -0.00754 -0.00755 -3.00407 D35 1.18177 -0.00014 0.00000 -0.00998 -0.00998 1.17179 D36 -0.81850 -0.00014 0.00000 -0.00969 -0.00970 -0.82820 D37 0.99302 -0.00011 0.00000 -0.00003 -0.00006 0.99296 D38 -3.04148 -0.00020 0.00000 -0.00530 -0.00529 -3.04677 D39 -1.02120 -0.00009 0.00000 -0.00054 -0.00040 -1.02159 D40 3.11008 -0.00003 0.00000 -0.00049 -0.00054 3.10954 D41 -0.92442 -0.00012 0.00000 -0.00577 -0.00577 -0.93019 D42 1.09586 -0.00001 0.00000 -0.00100 -0.00087 1.09498 D43 -1.12892 -0.00003 0.00000 -0.00004 -0.00007 -1.12899 D44 1.11976 -0.00012 0.00000 -0.00532 -0.00529 1.11447 D45 3.14004 -0.00001 0.00000 -0.00055 -0.00040 3.13964 D46 -1.14593 0.00008 0.00000 -0.00129 -0.00125 -1.14718 D47 1.74583 0.00005 0.00000 0.00114 0.00116 1.74699 D48 -2.97853 -0.00011 0.00000 -0.00722 -0.00720 -2.98573 D49 -0.08678 -0.00014 0.00000 -0.00478 -0.00478 -0.09156 D50 0.58830 0.00023 0.00000 -0.00284 -0.00284 0.58546 D51 -2.80314 0.00020 0.00000 -0.00041 -0.00042 -2.80356 D52 -2.96330 0.00016 0.00000 0.00419 0.00419 -2.95911 D53 -0.96304 0.00016 0.00000 0.00387 0.00387 -0.95917 D54 1.21496 0.00014 0.00000 0.00177 0.00178 1.21674 D55 1.54763 -0.00020 0.00000 0.00534 0.00534 1.55297 D56 -2.73529 -0.00020 0.00000 0.00502 0.00502 -2.73027 D57 -0.55729 -0.00022 0.00000 0.00292 0.00293 -0.55436 D58 -1.18143 0.00013 0.00000 0.00995 0.00995 -1.17148 D59 0.81883 0.00014 0.00000 0.00963 0.00963 0.82846 D60 2.99683 0.00011 0.00000 0.00753 0.00754 3.00437 D61 -0.05132 0.00006 0.00000 0.04232 0.04233 -0.00899 D62 1.93561 0.00019 0.00000 0.04162 0.04161 1.97722 D63 -2.69323 0.00058 0.00000 0.04722 0.04727 -2.64597 D64 -0.00004 0.00000 0.00000 0.00017 0.00017 0.00012 D65 -2.89257 0.00002 0.00000 -0.00238 -0.00236 -2.89493 D66 2.89247 -0.00002 0.00000 0.00257 0.00256 2.89503 D67 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D68 -0.00022 0.00000 0.00000 -0.00042 -0.00042 -0.00064 D69 2.09404 0.00007 0.00000 0.00176 0.00176 2.09580 D70 -2.17104 0.00007 0.00000 0.00191 0.00190 -2.16914 D71 -2.09453 -0.00007 0.00000 -0.00261 -0.00261 -2.09713 D72 -0.00027 0.00000 0.00000 -0.00043 -0.00043 -0.00070 D73 2.01783 0.00000 0.00000 -0.00029 -0.00029 2.01755 D74 2.17057 -0.00007 0.00000 -0.00269 -0.00269 2.16788 D75 -2.01836 0.00000 0.00000 -0.00051 -0.00051 -2.01887 D76 -0.00026 0.00000 0.00000 -0.00037 -0.00037 -0.00063 D77 2.00428 0.00016 0.00000 0.06473 0.06464 2.06892 D78 -2.16407 0.00022 0.00000 0.06449 0.06458 -2.09948 D79 -0.08210 0.00009 0.00000 0.06705 0.06704 -0.01506 D80 -2.00427 -0.00016 0.00000 -0.06506 -0.06497 -2.06924 D81 2.16407 -0.00022 0.00000 -0.06475 -0.06484 2.09923 D82 0.08210 -0.00009 0.00000 -0.06731 -0.06730 0.01480 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178974 0.001800 NO RMS Displacement 0.023924 0.001200 NO Predicted change in Energy=-9.476418D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708461 0.691357 -0.941601 2 6 0 1.078617 1.366474 0.354688 3 6 0 1.079919 -1.366597 0.353679 4 6 0 -0.708481 -0.690954 -0.942227 5 1 0 -0.352243 1.342853 -1.727009 6 1 0 -0.351798 -1.342004 -1.727768 7 6 0 0.728798 0.705088 1.518178 8 1 0 0.244220 1.244787 2.328412 9 6 0 0.729413 -0.706402 1.517576 10 1 0 0.245313 -1.247192 2.327374 11 1 0 0.943088 -2.445333 0.296553 12 1 0 0.941109 2.445179 0.298542 13 6 0 2.114691 -0.778352 -0.583515 14 1 0 3.103688 -1.138505 -0.268024 15 1 0 1.973363 -1.171092 -1.599430 16 6 0 2.114303 0.779873 -0.582576 17 1 0 3.102883 1.140164 -0.265968 18 1 0 1.973414 1.173737 -1.598113 19 6 0 -2.517615 -0.000390 0.222884 20 1 0 -2.548485 -0.000765 1.319505 21 1 0 -3.540083 -0.000451 -0.185123 22 8 0 -1.815738 1.149370 -0.238033 23 8 0 -1.815332 -1.149711 -0.238686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308635 0.000000 3 C 3.018481 2.733071 0.000000 4 C 1.382312 3.018066 2.309598 0.000000 5 H 1.080835 2.526140 3.704250 2.208882 0.000000 6 H 2.209033 3.703858 2.526429 1.080816 2.684856 7 C 2.848932 1.383298 2.402337 3.173059 3.479459 8 H 3.450633 2.146301 3.378948 3.918139 4.100222 9 C 3.173132 2.402305 1.383245 2.849283 3.987074 10 H 3.918399 3.378925 2.146228 3.451002 4.848033 11 H 3.754925 3.814659 1.088879 2.709262 4.485870 12 H 2.708307 1.088882 3.814700 3.754462 2.644000 13 C 3.202884 2.560070 1.514965 2.847212 3.448602 14 H 4.281890 3.280793 2.129361 3.897112 4.497691 15 H 3.330712 3.325417 2.156641 2.802630 3.427045 16 C 2.846881 1.514996 2.560050 3.203247 2.776782 17 H 3.896698 2.129339 3.280274 4.282151 3.756809 18 H 2.802883 2.156674 3.325826 3.331639 2.335357 19 C 2.259994 3.849490 3.850439 2.259939 3.208616 20 H 2.996217 3.994506 3.995451 2.996232 3.988738 21 H 3.011468 4.846883 4.847792 3.011307 3.787375 22 O 1.389548 2.962388 3.881371 2.260243 2.096737 23 O 2.260262 3.880493 2.963176 1.389441 3.250940 6 7 8 9 10 6 H 0.000000 7 C 3.986783 0.000000 8 H 4.847610 1.087460 0.000000 9 C 3.479262 1.411490 2.167950 0.000000 10 H 4.099964 2.167937 2.491980 1.087464 0.000000 11 H 2.644227 3.385770 4.270112 2.135518 2.458997 12 H 4.485565 2.135534 2.459058 3.385753 4.270116 13 C 2.776795 2.922056 4.008874 2.517689 3.491083 14 H 3.756680 3.497064 4.538515 3.002043 3.862409 15 H 2.334963 3.845579 4.924871 3.388079 4.290890 16 C 3.448982 2.517616 3.491018 2.921913 4.008731 17 H 4.498093 3.001458 3.861827 3.496312 4.537686 18 H 3.428173 3.388211 4.291009 3.845774 4.925106 19 C 3.208696 3.565765 3.689369 3.566212 3.690144 20 H 3.988763 3.358315 3.220014 3.358835 3.220976 21 H 3.787438 4.649986 4.710565 4.650392 4.711287 22 O 3.251057 3.123512 3.292289 3.606085 4.070964 23 O 2.096729 3.605475 4.070057 3.123573 3.292480 11 12 13 14 15 11 H 0.000000 12 H 4.890512 0.000000 13 C 2.219459 3.542100 0.000000 14 H 2.587419 4.223805 1.098798 0.000000 15 H 2.505974 4.212513 1.098318 1.746808 0.000000 16 C 3.542113 2.219459 1.558226 2.181284 2.204569 17 H 4.223379 2.587470 2.181299 2.278670 2.897559 18 H 4.212956 2.505896 2.204546 2.897088 2.344830 19 C 4.237881 4.236661 4.765896 5.756330 4.986005 20 H 4.383312 4.382039 5.096208 5.980113 5.507899 21 H 5.129160 5.127975 5.721916 6.741048 5.811089 22 O 4.562761 3.093096 4.391326 5.425497 4.647067 23 O 3.094187 4.561777 3.962562 4.919120 4.025703 16 17 18 19 20 16 C 0.000000 17 H 1.098791 0.000000 18 H 1.098314 1.746837 0.000000 19 C 4.765736 5.755852 4.986375 0.000000 20 H 5.095969 5.979415 5.508131 1.097055 0.000000 21 H 5.721797 6.740664 5.811532 1.100869 1.801991 22 O 3.962381 4.918709 4.025926 1.423735 2.070181 23 O 4.391308 5.425229 4.647693 1.423793 2.070157 21 22 23 21 H 0.000000 22 O 2.073223 0.000000 23 O 2.073267 2.299081 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 -0.753098 0.691306 -0.919026 2 6 0 1.091437 1.366449 0.294098 3 6 0 1.092518 -1.366622 0.293353 4 6 0 -0.753234 -0.691005 -0.919488 5 1 0 -0.433129 1.342687 -1.719981 6 1 0 -0.432891 -1.342170 -1.720442 7 6 0 0.795152 0.705220 1.472447 8 1 0 0.348170 1.245046 2.303930 9 6 0 0.795649 -0.706270 1.471984 10 1 0 0.349056 -1.246933 2.303138 11 1 0 0.953148 -2.445356 0.242672 12 1 0 0.951574 2.445156 0.244172 13 6 0 2.083384 -0.778557 -0.690253 14 1 0 3.085751 -1.138742 -0.420279 15 1 0 1.895717 -1.171405 -1.698596 16 6 0 2.083139 0.779668 -0.689482 17 1 0 3.085187 1.139927 -0.418458 18 1 0 1.895978 1.173425 -1.697559 19 6 0 -2.507146 -0.000182 0.327060 20 1 0 -2.487832 -0.000428 1.423945 21 1 0 -3.547205 -0.000219 -0.033759 22 8 0 -1.827010 1.149476 -0.165609 23 8 0 -1.826781 -1.149605 -0.166009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294197 1.0021271 0.9342771 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 648.8475937958 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000126 -0.002194 -0.000047 Ang= -0.25 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=164757868. 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) = -500.490276961 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 -0.000111207 -0.000197752 -0.000098901 2 6 0.000060368 0.000020608 0.000100490 3 6 0.000046497 -0.000025829 0.000080373 4 6 -0.000074242 0.000198069 -0.000076809 5 1 0.000051557 0.000073244 0.000108281 6 1 0.000045091 -0.000071655 0.000101344 7 6 0.000114663 0.000069722 -0.000106887 8 1 -0.000006333 0.000015950 -0.000026793 9 6 0.000113193 -0.000063445 -0.000090684 10 1 -0.000004794 -0.000015960 -0.000026551 11 1 0.000000069 0.000012018 -0.000032796 12 1 -0.000005196 -0.000013493 -0.000036230 13 6 -0.000063013 0.000080216 -0.000035391 14 1 -0.000042598 0.000015440 0.000015948 15 1 0.000024512 0.000015080 0.000009804 16 6 -0.000075339 -0.000079345 -0.000036825 17 1 -0.000041293 -0.000015380 0.000017006 18 1 0.000025061 -0.000015304 0.000009538 19 6 -0.000012249 -0.000005181 0.000306099 20 1 -0.000162707 0.000000222 -0.000376636 21 1 0.000007721 -0.000000503 -0.000181002 22 8 0.000066238 -0.000157207 0.000188548 23 8 0.000044003 0.000160484 0.000188076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376636 RMS 0.000099703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371510 RMS 0.000069734 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 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02832 0.03216 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05474 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09189 0.09504 Eigenvalues --- 0.09511 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19002 Eigenvalues --- 0.23518 0.25510 0.25892 0.26095 0.28656 Eigenvalues --- 0.29781 0.29950 0.30414 0.31515 0.31907 Eigenvalues --- 0.32074 0.32721 0.33949 0.35268 0.35276 Eigenvalues --- 0.35973 0.36064 0.37482 0.38794 0.39112 Eigenvalues --- 0.41536 0.41725 0.43842 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D63 1 -0.56193 -0.56178 -0.17445 0.17430 0.15277 D21 R2 D50 D27 D57 1 -0.15271 0.12458 0.11761 -0.11758 -0.11188 RFO step: Lambda0=2.233144576D-07 Lambda=-1.57019838D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03956943 RMS(Int)= 0.00176978 Iteration 2 RMS(Cart)= 0.00213441 RMS(Int)= 0.00050178 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00050178 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36269 0.00002 0.00000 0.00409 0.00405 4.36674 R2 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R3 2.04248 -0.00002 0.00000 0.00040 0.00040 2.04289 R4 2.62587 0.00004 0.00000 -0.00084 -0.00084 2.62503 R5 2.61406 -0.00016 0.00000 -0.00041 -0.00049 2.61356 R6 2.05769 -0.00001 0.00000 0.00006 0.00006 2.05775 R7 2.86293 -0.00005 0.00000 -0.00041 -0.00029 2.86263 R8 4.36451 0.00002 0.00000 -0.01013 -0.01017 4.35434 R9 2.61395 -0.00014 0.00000 0.00040 0.00032 2.61428 R10 2.05768 -0.00001 0.00000 0.00011 0.00011 2.05779 R11 2.86287 -0.00005 0.00000 0.00013 0.00025 2.86311 R12 2.04245 -0.00002 0.00000 0.00071 0.00071 2.04315 R13 2.62566 0.00006 0.00000 0.00090 0.00097 2.62663 R14 2.05500 -0.00001 0.00000 -0.00031 -0.00031 2.05469 R15 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R16 2.05501 -0.00001 0.00000 -0.00037 -0.00037 2.05464 R17 2.07643 -0.00004 0.00000 -0.00024 -0.00024 2.07619 R18 2.07552 -0.00002 0.00000 0.00004 0.00004 2.07556 R19 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R20 2.07641 -0.00004 0.00000 -0.00011 -0.00011 2.07630 R21 2.07551 -0.00002 0.00000 0.00012 0.00012 2.07563 R22 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 R23 2.08034 0.00006 0.00000 0.00403 0.00403 2.08437 R24 2.69047 -0.00011 0.00000 -0.00223 -0.00233 2.68814 R25 2.69058 -0.00012 0.00000 -0.00322 -0.00329 2.68729 A1 1.86784 0.00000 0.00000 -0.00170 -0.00167 1.86617 A2 1.54743 -0.00014 0.00000 -0.00339 -0.00349 1.54394 A3 1.80920 0.00017 0.00000 -0.00701 -0.00648 1.80271 A4 2.21736 0.00009 0.00000 0.00213 0.00236 2.21972 A5 1.90692 -0.00005 0.00000 -0.00013 -0.00106 1.90586 A6 2.01737 -0.00004 0.00000 0.00476 0.00522 2.02259 A7 1.70792 0.00006 0.00000 -0.00464 -0.00452 1.70341 A8 1.73452 0.00000 0.00000 0.00180 0.00183 1.73635 A9 1.63943 -0.00007 0.00000 0.00067 0.00050 1.63993 A10 2.07726 0.00002 0.00000 0.00014 0.00003 2.07729 A11 2.10378 -0.00002 0.00000 0.00155 0.00151 2.10529 A12 2.02418 0.00000 0.00000 -0.00070 -0.00056 2.02362 A13 1.70751 0.00006 0.00000 -0.00133 -0.00121 1.70630 A14 1.73460 0.00000 0.00000 0.00160 0.00163 1.73623 A15 1.63905 -0.00007 0.00000 0.00371 0.00354 1.64259 A16 2.07731 0.00002 0.00000 -0.00032 -0.00042 2.07689 A17 2.10398 -0.00002 0.00000 -0.00017 -0.00021 2.10377 A18 2.02422 0.00000 0.00000 -0.00113 -0.00098 2.02324 A19 1.86740 0.00000 0.00000 0.00189 0.00191 1.86931 A20 2.21767 0.00008 0.00000 -0.00044 -0.00019 2.21747 A21 1.90705 -0.00006 0.00000 -0.00131 -0.00219 1.90487 A22 1.54685 -0.00014 0.00000 0.00143 0.00132 1.54816 A23 1.80920 0.00018 0.00000 -0.00668 -0.00614 1.80305 A24 2.01753 -0.00004 0.00000 0.00339 0.00386 2.02139 A25 2.09679 -0.00003 0.00000 0.00020 0.00016 2.09695 A26 2.06878 0.00001 0.00000 0.00029 0.00037 2.06915 A27 2.09071 0.00002 0.00000 0.00036 0.00030 2.09101 A28 2.06889 0.00000 0.00000 -0.00061 -0.00053 2.06836 A29 2.09675 -0.00003 0.00000 0.00059 0.00055 2.09730 A30 2.09068 0.00002 0.00000 0.00059 0.00053 2.09122 A31 1.88587 -0.00002 0.00000 -0.00024 -0.00023 1.88564 A32 1.92354 0.00002 0.00000 -0.00015 -0.00014 1.92340 A33 1.96898 0.00001 0.00000 0.00000 -0.00005 1.96894 A34 1.83817 0.00001 0.00000 0.00015 0.00014 1.83831 A35 1.90479 0.00000 0.00000 0.00043 0.00042 1.90521 A36 1.93704 -0.00001 0.00000 -0.00017 -0.00013 1.93691 A37 1.96897 0.00002 0.00000 0.00002 -0.00003 1.96894 A38 1.88581 -0.00003 0.00000 0.00031 0.00033 1.88614 A39 1.92355 0.00002 0.00000 -0.00026 -0.00025 1.92330 A40 1.90482 0.00000 0.00000 0.00019 0.00018 1.90500 A41 1.93701 -0.00001 0.00000 0.00006 0.00010 1.93711 A42 1.83822 0.00001 0.00000 -0.00033 -0.00034 1.83789 A43 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A44 1.91533 0.00006 0.00000 -0.00247 -0.00176 1.91357 A45 1.91522 0.00006 0.00000 -0.00152 -0.00081 1.91442 A46 1.91552 -0.00001 0.00000 0.00206 0.00270 1.91822 A47 1.91551 -0.00001 0.00000 0.00210 0.00274 1.91825 A48 1.87945 -0.00010 0.00000 0.00053 -0.00219 1.87726 A49 1.86562 0.00011 0.00000 0.00161 -0.00191 1.86371 A50 1.86560 0.00010 0.00000 0.00178 -0.00162 1.86399 D1 -0.99250 0.00003 0.00000 -0.00329 -0.00313 -0.99563 D2 -3.10911 0.00000 0.00000 -0.00262 -0.00239 -3.11150 D3 1.12939 0.00001 0.00000 -0.00233 -0.00222 1.12717 D4 3.04725 -0.00001 0.00000 -0.00394 -0.00400 3.04325 D5 0.93063 -0.00004 0.00000 -0.00327 -0.00326 0.92737 D6 -1.11405 -0.00003 0.00000 -0.00299 -0.00310 -1.11715 D7 1.02209 0.00005 0.00000 -0.00733 -0.00792 1.01417 D8 -1.09453 0.00002 0.00000 -0.00666 -0.00718 -1.10170 D9 -3.13921 0.00003 0.00000 -0.00638 -0.00702 3.13696 D10 -0.00027 0.00000 0.00000 0.00210 0.00209 0.00182 D11 -1.77186 0.00014 0.00000 -0.00119 -0.00117 -1.77303 D12 1.94781 0.00018 0.00000 -0.00532 -0.00509 1.94272 D13 1.77232 -0.00015 0.00000 -0.00285 -0.00287 1.76945 D14 0.00073 0.00000 0.00000 -0.00614 -0.00613 -0.00540 D15 -2.56278 0.00003 0.00000 -0.01026 -0.01005 -2.57284 D16 -1.94852 -0.00017 0.00000 0.01112 0.01090 -1.93761 D17 2.56308 -0.00003 0.00000 0.00784 0.00764 2.57072 D18 -0.00043 0.00000 0.00000 0.00371 0.00372 0.00329 D19 -1.97699 -0.00013 0.00000 -0.08392 -0.08375 -2.06074 D20 0.00967 -0.00007 0.00000 -0.08935 -0.08923 -0.07956 D21 2.64558 -0.00005 0.00000 -0.07789 -0.07795 2.56763 D22 -1.74669 -0.00003 0.00000 -0.00240 -0.00250 -1.74919 D23 1.14733 -0.00004 0.00000 0.00149 0.00134 1.14867 D24 0.09200 0.00001 0.00000 -0.00308 -0.00309 0.08891 D25 2.98602 0.00000 0.00000 0.00081 0.00075 2.98677 D26 2.80320 0.00002 0.00000 -0.00068 -0.00064 2.80256 D27 -0.58597 0.00000 0.00000 0.00321 0.00320 -0.58277 D28 -1.21635 -0.00003 0.00000 -0.00054 -0.00060 -1.21695 D29 2.95951 -0.00002 0.00000 -0.00101 -0.00103 2.95848 D30 0.95953 -0.00002 0.00000 -0.00065 -0.00068 0.95884 D31 0.55544 0.00000 0.00000 -0.00529 -0.00532 0.55012 D32 -1.55189 0.00001 0.00000 -0.00576 -0.00575 -1.55764 D33 2.73131 0.00001 0.00000 -0.00540 -0.00540 2.72591 D34 -3.00407 0.00001 0.00000 -0.00279 -0.00282 -3.00689 D35 1.17179 0.00002 0.00000 -0.00325 -0.00325 1.16854 D36 -0.82820 0.00002 0.00000 -0.00290 -0.00290 -0.83110 D37 0.99296 -0.00003 0.00000 -0.00029 -0.00045 0.99251 D38 -3.04677 0.00001 0.00000 0.00018 0.00025 -3.04652 D39 -1.02159 -0.00005 0.00000 0.00344 0.00401 -1.01759 D40 3.10954 0.00000 0.00000 -0.00057 -0.00080 3.10874 D41 -0.93019 0.00004 0.00000 -0.00010 -0.00010 -0.93029 D42 1.09498 -0.00001 0.00000 0.00316 0.00366 1.09864 D43 -1.12899 -0.00001 0.00000 -0.00065 -0.00075 -1.12974 D44 1.11447 0.00003 0.00000 -0.00018 -0.00006 1.11441 D45 3.13964 -0.00002 0.00000 0.00308 0.00370 -3.13984 D46 -1.14718 0.00004 0.00000 -0.00234 -0.00220 -1.14938 D47 1.74699 0.00003 0.00000 0.00031 0.00040 1.74739 D48 -2.98573 0.00000 0.00000 -0.00332 -0.00326 -2.98899 D49 -0.09156 -0.00001 0.00000 -0.00067 -0.00066 -0.09222 D50 0.58546 0.00000 0.00000 0.00119 0.00120 0.58665 D51 -2.80356 -0.00002 0.00000 0.00383 0.00379 -2.79977 D52 -2.95911 0.00001 0.00000 -0.00246 -0.00243 -2.96154 D53 -0.95917 0.00002 0.00000 -0.00250 -0.00246 -0.96163 D54 1.21674 0.00003 0.00000 -0.00283 -0.00277 1.21397 D55 1.55297 -0.00001 0.00000 -0.00314 -0.00315 1.54982 D56 -2.73027 -0.00001 0.00000 -0.00318 -0.00318 -2.73345 D57 -0.55436 0.00000 0.00000 -0.00352 -0.00349 -0.55785 D58 -1.17148 -0.00002 0.00000 0.00105 0.00105 -1.17044 D59 0.82846 -0.00002 0.00000 0.00101 0.00102 0.82948 D60 3.00437 -0.00001 0.00000 0.00068 0.00071 3.00508 D61 -0.00899 0.00006 0.00000 0.08347 0.08338 0.07439 D62 1.97722 0.00013 0.00000 0.08181 0.08166 2.05887 D63 -2.64597 0.00005 0.00000 0.08106 0.08116 -2.56481 D64 0.00012 0.00000 0.00000 -0.00119 -0.00119 -0.00107 D65 -2.89493 0.00002 0.00000 -0.00383 -0.00378 -2.89871 D66 2.89503 -0.00002 0.00000 0.00266 0.00261 2.89764 D67 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D68 -0.00064 0.00000 0.00000 0.00516 0.00516 0.00452 D69 2.09580 -0.00002 0.00000 0.00570 0.00568 2.10148 D70 -2.16914 -0.00003 0.00000 0.00545 0.00543 -2.16371 D71 -2.09713 0.00002 0.00000 0.00517 0.00519 -2.09194 D72 -0.00070 0.00000 0.00000 0.00571 0.00571 0.00501 D73 2.01755 0.00000 0.00000 0.00546 0.00547 2.02301 D74 2.16788 0.00003 0.00000 0.00483 0.00484 2.17272 D75 -2.01887 0.00000 0.00000 0.00537 0.00536 -2.01351 D76 -0.00063 0.00000 0.00000 0.00512 0.00512 0.00449 D77 2.06892 0.00016 0.00000 0.13644 0.13601 2.20493 D78 -2.09948 0.00019 0.00000 0.13535 0.13573 -1.96375 D79 -0.01506 0.00011 0.00000 0.13936 0.13927 0.12421 D80 -2.06924 -0.00016 0.00000 -0.13362 -0.13320 -2.20244 D81 2.09923 -0.00019 0.00000 -0.13317 -0.13355 1.96568 D82 0.01480 -0.00010 0.00000 -0.13716 -0.13706 -0.12226 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301664 0.001800 NO RMS Displacement 0.039455 0.001200 NO Predicted change in Energy=-9.050227D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713789 0.691672 -0.909613 2 6 0 1.096187 1.367197 0.358199 3 6 0 1.092205 -1.365446 0.355410 4 6 0 -0.711163 -0.690626 -0.910251 5 1 0 -0.368741 1.346001 -1.697941 6 1 0 -0.367277 -1.341067 -1.702489 7 6 0 0.759110 0.705810 1.525137 8 1 0 0.288107 1.246303 2.342593 9 6 0 0.757575 -0.705486 1.524307 10 1 0 0.285462 -1.246091 2.341011 11 1 0 0.955886 -2.444437 0.300825 12 1 0 0.960225 2.446252 0.304430 13 6 0 2.116893 -0.778434 -0.593769 14 1 0 3.108965 -1.138669 -0.288633 15 1 0 1.964197 -1.172275 -1.607637 16 6 0 2.116612 0.779477 -0.594723 17 1 0 3.110194 1.140240 -0.294968 18 1 0 1.959228 1.172242 -1.608330 19 6 0 -2.554296 -0.002595 0.197075 20 1 0 -2.708118 -0.004054 1.281938 21 1 0 -3.526637 -0.002138 -0.323659 22 8 0 -1.803577 1.146049 -0.177820 23 8 0 -1.802664 -1.148788 -0.181773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.310778 0.000000 3 C 3.015565 2.732647 0.000000 4 C 1.382301 3.018297 2.304218 0.000000 5 H 1.081049 2.524712 3.701697 2.210330 0.000000 6 H 2.209242 3.704437 2.523021 1.081190 2.687072 7 C 2.845635 1.383039 2.401940 3.169046 3.474208 8 H 3.447935 2.146026 3.378861 3.915512 4.094790 9 C 3.168742 2.402182 1.383417 2.843323 3.982470 10 H 3.914075 3.379067 2.146553 3.445651 4.843558 11 H 3.753419 3.814646 1.088936 2.705848 4.485211 12 H 2.711969 1.088916 3.814324 3.756195 2.643141 13 C 3.205267 2.559652 1.515095 2.847065 3.451202 14 H 4.283599 3.278572 2.129212 3.896220 4.500464 15 H 3.336636 3.326690 2.156673 2.806400 3.434016 16 C 2.849217 1.514840 2.559855 3.202667 2.777592 17 H 3.898955 2.129404 3.282337 4.281754 3.756815 18 H 2.804313 2.156405 3.323833 3.329952 2.336164 19 C 2.257040 3.902348 3.896075 2.257586 3.191621 20 H 3.043728 4.148055 4.141775 3.043831 4.021818 21 H 2.955813 4.869344 4.863481 2.957194 3.698437 22 O 1.389106 2.957170 3.870077 2.259026 2.099882 23 O 2.258914 3.876221 2.952249 1.389952 3.252518 6 7 8 9 10 6 H 0.000000 7 C 3.984473 0.000000 8 H 4.846308 1.087295 0.000000 9 C 3.475840 1.411298 2.167828 0.000000 10 H 4.096948 2.167928 2.492396 1.087267 0.000000 11 H 2.642244 3.385516 4.270399 2.135459 2.459240 12 H 4.487068 2.135348 2.458806 3.385649 4.270406 13 C 2.777934 2.921698 4.008272 2.517799 3.490813 14 H 3.758220 3.494808 4.535271 3.000572 3.859888 15 H 2.339500 3.846259 4.925760 3.388642 4.291319 16 C 3.448704 2.518341 3.491300 2.922735 4.009310 17 H 4.497867 3.004847 3.864214 3.500182 4.541153 18 H 3.426108 3.387691 4.290445 3.844898 4.924136 19 C 3.191066 3.639265 3.773891 3.636495 3.769214 20 H 4.021685 3.547496 3.415516 3.544261 3.409665 21 H 3.698034 4.720897 4.818691 4.718491 4.814560 22 O 3.251664 3.108253 3.276840 3.589557 4.053509 23 O 2.099972 3.593851 4.059583 3.108384 3.276306 11 12 13 14 15 11 H 0.000000 12 H 4.890692 0.000000 13 C 2.218964 3.541645 0.000000 14 H 2.586163 4.221430 1.098674 0.000000 15 H 2.505456 4.213988 1.098341 1.746824 0.000000 16 C 3.541597 2.218974 1.557912 2.181225 2.204214 17 H 4.224443 2.585984 2.181110 2.278918 2.895537 18 H 4.210930 2.505945 2.204389 2.898932 2.344522 19 C 4.277235 4.284885 4.800768 5.796474 5.004189 20 H 4.510320 4.518436 5.234375 6.131273 5.616486 21 H 5.142744 5.149859 5.703072 6.732321 5.759086 22 O 4.553606 3.092199 4.387111 5.418975 4.649206 23 O 3.085645 4.560073 3.958514 4.912802 4.027764 16 17 18 19 20 16 C 0.000000 17 H 1.098731 0.000000 18 H 1.098377 1.746616 0.000000 19 C 4.801662 5.799537 5.001163 0.000000 20 H 5.235819 6.135862 5.614396 1.095716 0.000000 21 H 5.703565 6.734492 5.755368 1.103001 1.802199 22 O 3.959301 4.915171 4.025636 1.422501 2.066840 23 O 4.387421 5.421129 4.644790 1.422053 2.067055 21 22 23 21 H 0.000000 22 O 2.075702 0.000000 23 O 2.075336 2.294841 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 -0.756558 0.690203 -0.904931 2 6 0 1.103316 1.366860 0.287838 3 6 0 1.096140 -1.365773 0.292611 4 6 0 -0.755520 -0.692094 -0.901930 5 1 0 -0.442494 1.342005 -1.708164 6 1 0 -0.444247 -1.345066 -1.705491 7 6 0 0.812314 0.708999 1.469080 8 1 0 0.374907 1.252247 2.303207 9 6 0 0.809154 -0.702292 1.472133 10 1 0 0.369387 -1.240138 2.308481 11 1 0 0.956534 -2.444736 0.246428 12 1 0 0.966536 2.445937 0.236614 13 6 0 2.082810 -0.782556 -0.698274 14 1 0 3.085857 -1.143204 -0.431980 15 1 0 1.889344 -1.178904 -1.704173 16 6 0 2.084250 0.775346 -0.703434 17 1 0 3.089406 1.135677 -0.444530 18 1 0 1.886999 1.165607 -1.711017 19 6 0 -2.552233 0.001159 0.276170 20 1 0 -2.662656 0.002777 1.366306 21 1 0 -3.544573 0.001433 -0.205363 22 8 0 -1.815771 1.147873 -0.131482 23 8 0 -1.817608 -1.146966 -0.129254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399947 0.9974970 0.9283976 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 648.5647606982 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001236 -0.000518 0.000475 Ang= 0.16 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=164757868. 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) = -500.490424256 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 0.000295220 0.000039876 -0.000511951 2 6 -0.000042148 0.000074902 0.000073055 3 6 0.000080793 -0.000026322 0.000210601 4 6 -0.000047690 -0.000047309 -0.000672534 5 1 0.000170452 -0.000024392 0.000056579 6 1 0.000219565 0.000009733 0.000107669 7 6 0.000118282 0.000167418 -0.000074999 8 1 -0.000126377 -0.000003069 -0.000060038 9 6 0.000097285 -0.000206535 -0.000198966 10 1 -0.000142622 0.000005695 -0.000064016 11 1 -0.000060505 0.000018363 -0.000028027 12 1 -0.000011578 -0.000006957 0.000002799 13 6 -0.000258960 0.000064991 -0.000071101 14 1 -0.000000053 -0.000023103 0.000035584 15 1 -0.000006719 0.000021282 0.000003737 16 6 -0.000155123 -0.000080241 -0.000062966 17 1 -0.000011589 0.000024492 0.000031289 18 1 -0.000009612 -0.000022099 0.000007652 19 6 -0.000053108 0.000062753 0.000168069 20 1 0.000089347 -0.000009389 -0.000217928 21 1 0.000222907 0.000011402 -0.000314764 22 8 -0.000308401 0.000445094 0.000786021 23 8 -0.000059368 -0.000496586 0.000794233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794233 RMS 0.000218691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512882 RMS 0.000108048 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 -0.00010 0.00024 0.00191 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09505 0.10037 0.10655 0.10964 0.11804 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18991 Eigenvalues --- 0.23390 0.25508 0.25891 0.25956 0.28656 Eigenvalues --- 0.29607 0.29901 0.30413 0.31513 0.31907 Eigenvalues --- 0.32031 0.32719 0.33947 0.35268 0.35275 Eigenvalues --- 0.35973 0.36064 0.37398 0.38794 0.39099 Eigenvalues --- 0.41533 0.41664 0.43840 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D63 1 -0.56178 -0.56172 0.17477 -0.17477 0.15251 D21 R2 D27 D50 D31 1 -0.15220 0.12434 -0.11767 0.11761 0.11196 RFO step: Lambda0=4.992350693D-09 Lambda=-4.71308650D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05986880 RMS(Int)= 0.03457920 Iteration 2 RMS(Cart)= 0.04700292 RMS(Int)= 0.00488639 Iteration 3 RMS(Cart)= 0.00305968 RMS(Int)= 0.00406915 Iteration 4 RMS(Cart)= 0.00000192 RMS(Int)= 0.00406915 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00406915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36674 -0.00028 0.00000 -0.07466 -0.07500 4.29174 R2 2.61217 0.00021 0.00000 0.00176 0.00123 2.61340 R3 2.04289 0.00000 0.00000 0.00252 0.00252 2.04540 R4 2.62503 0.00051 0.00000 0.01447 0.01533 2.64036 R5 2.61356 -0.00011 0.00000 0.00206 0.00159 2.61515 R6 2.05775 -0.00001 0.00000 0.00034 0.00034 2.05809 R7 2.86263 -0.00008 0.00000 0.00136 0.00231 2.86494 R8 4.35434 -0.00028 0.00000 0.03321 0.03271 4.38705 R9 2.61428 -0.00020 0.00000 -0.00449 -0.00493 2.60935 R10 2.05779 -0.00001 0.00000 -0.00006 -0.00006 2.05773 R11 2.86311 -0.00012 0.00000 -0.00297 -0.00207 2.86104 R12 2.04315 -0.00002 0.00000 0.00013 0.00013 2.04328 R13 2.62663 0.00037 0.00000 0.00002 -0.00026 2.62636 R14 2.05469 0.00001 0.00000 -0.00111 -0.00111 2.05358 R15 2.66697 0.00019 0.00000 -0.00040 -0.00136 2.66561 R16 2.05464 0.00001 0.00000 -0.00062 -0.00062 2.05402 R17 2.07619 0.00002 0.00000 0.00064 0.00064 2.07683 R18 2.07556 -0.00001 0.00000 0.00041 0.00041 2.07597 R19 2.94403 0.00002 0.00000 -0.00048 0.00189 2.94592 R20 2.07630 0.00001 0.00000 -0.00039 -0.00039 2.07591 R21 2.07563 -0.00001 0.00000 -0.00003 -0.00003 2.07560 R22 2.07060 -0.00023 0.00000 -0.00735 -0.00735 2.06325 R23 2.08437 -0.00005 0.00000 0.00967 0.00967 2.09404 R24 2.68814 0.00003 0.00000 -0.00921 -0.00946 2.67868 R25 2.68729 0.00011 0.00000 -0.00100 -0.00218 2.68511 A1 1.86617 0.00002 0.00000 0.01493 0.01502 1.88119 A2 1.54394 -0.00001 0.00000 0.01631 0.01580 1.55973 A3 1.80271 -0.00017 0.00000 -0.02825 -0.02329 1.77943 A4 2.21972 -0.00002 0.00000 -0.00602 -0.00472 2.21499 A5 1.90586 0.00004 0.00000 -0.01029 -0.01718 1.88868 A6 2.02259 0.00006 0.00000 0.01339 0.01715 2.03974 A7 1.70341 -0.00004 0.00000 0.00063 0.00151 1.70491 A8 1.73635 0.00001 0.00000 0.00132 0.00160 1.73795 A9 1.63993 -0.00005 0.00000 0.01664 0.01539 1.65532 A10 2.07729 0.00001 0.00000 -0.00270 -0.00343 2.07386 A11 2.10529 -0.00002 0.00000 -0.00264 -0.00315 2.10214 A12 2.02362 0.00004 0.00000 -0.00229 -0.00119 2.02243 A13 1.70630 -0.00003 0.00000 -0.02393 -0.02304 1.68326 A14 1.73623 -0.00002 0.00000 0.00027 0.00061 1.73684 A15 1.64259 -0.00005 0.00000 -0.00409 -0.00537 1.63722 A16 2.07689 0.00001 0.00000 0.00111 0.00019 2.07709 A17 2.10377 0.00000 0.00000 0.00917 0.00857 2.11235 A18 2.02324 0.00003 0.00000 0.00173 0.00282 2.02606 A19 1.86931 0.00000 0.00000 -0.01290 -0.01250 1.85680 A20 2.21747 0.00000 0.00000 0.01395 0.01489 2.23237 A21 1.90487 0.00007 0.00000 -0.00057 -0.00869 1.89617 A22 1.54816 -0.00003 0.00000 -0.02034 -0.02057 1.52759 A23 1.80305 -0.00021 0.00000 -0.03399 -0.02954 1.77351 A24 2.02139 0.00005 0.00000 0.02421 0.02739 2.04878 A25 2.09695 -0.00003 0.00000 0.00125 0.00094 2.09789 A26 2.06915 0.00000 0.00000 -0.00349 -0.00287 2.06628 A27 2.09101 0.00002 0.00000 0.00037 -0.00005 2.09096 A28 2.06836 0.00003 0.00000 0.00330 0.00398 2.07234 A29 2.09730 -0.00004 0.00000 -0.00139 -0.00171 2.09559 A30 2.09122 0.00000 0.00000 -0.00143 -0.00187 2.08935 A31 1.88564 -0.00005 0.00000 0.00237 0.00251 1.88815 A32 1.92340 0.00000 0.00000 -0.00115 -0.00103 1.92237 A33 1.96894 0.00005 0.00000 0.00002 -0.00043 1.96851 A34 1.83831 0.00002 0.00000 -0.00167 -0.00173 1.83658 A35 1.90521 -0.00001 0.00000 -0.00024 -0.00028 1.90493 A36 1.93691 -0.00001 0.00000 0.00063 0.00093 1.93784 A37 1.96894 0.00002 0.00000 -0.00028 -0.00065 1.96830 A38 1.88614 -0.00003 0.00000 -0.00090 -0.00080 1.88534 A39 1.92330 0.00000 0.00000 -0.00113 -0.00101 1.92230 A40 1.90500 0.00000 0.00000 0.00186 0.00180 1.90679 A41 1.93711 0.00000 0.00000 -0.00102 -0.00075 1.93636 A42 1.83789 0.00001 0.00000 0.00165 0.00160 1.83949 A43 1.92162 0.00023 0.00000 0.00800 0.00768 1.92930 A44 1.91357 -0.00014 0.00000 -0.00207 0.00427 1.91783 A45 1.91442 -0.00014 0.00000 -0.01007 -0.00371 1.91071 A46 1.91822 -0.00018 0.00000 0.00580 0.01047 1.92869 A47 1.91825 -0.00017 0.00000 0.00567 0.01040 1.92865 A48 1.87726 0.00041 0.00000 -0.00775 -0.03028 1.84698 A49 1.86371 -0.00028 0.00000 -0.01789 -0.04389 1.81982 A50 1.86399 -0.00026 0.00000 -0.02049 -0.04880 1.81519 D1 -0.99563 0.00001 0.00000 0.00602 0.00736 -0.98827 D2 -3.11150 0.00000 0.00000 0.00833 0.01011 -3.10138 D3 1.12717 -0.00003 0.00000 0.00675 0.00755 1.13472 D4 3.04325 0.00003 0.00000 0.00332 0.00294 3.04619 D5 0.92737 0.00002 0.00000 0.00563 0.00570 0.93307 D6 -1.11715 0.00000 0.00000 0.00405 0.00313 -1.11402 D7 1.01417 -0.00002 0.00000 -0.01211 -0.01638 0.99779 D8 -1.10170 -0.00002 0.00000 -0.00980 -0.01362 -1.11532 D9 3.13696 -0.00005 0.00000 -0.01139 -0.01618 3.12078 D10 0.00182 0.00000 0.00000 -0.01287 -0.01287 -0.01105 D11 -1.77303 0.00004 0.00000 0.01856 0.01840 -1.75463 D12 1.94272 -0.00021 0.00000 -0.05876 -0.05653 1.88619 D13 1.76945 0.00000 0.00000 0.01862 0.01867 1.78811 D14 -0.00540 0.00003 0.00000 0.05004 0.04994 0.04454 D15 -2.57284 -0.00021 0.00000 -0.02728 -0.02499 -2.59783 D16 -1.93761 0.00017 0.00000 0.01717 0.01465 -1.92296 D17 2.57072 0.00021 0.00000 0.04860 0.04593 2.61665 D18 0.00329 -0.00004 0.00000 -0.02872 -0.02901 -0.02571 D19 -2.06074 0.00001 0.00000 -0.21746 -0.21416 -2.27489 D20 -0.07956 -0.00004 0.00000 -0.21836 -0.21483 -0.29439 D21 2.56763 0.00008 0.00000 -0.22554 -0.22485 2.34277 D22 -1.74919 0.00004 0.00000 0.01700 0.01628 -1.73291 D23 1.14867 0.00000 0.00000 0.00848 0.00737 1.15604 D24 0.08891 0.00004 0.00000 0.01816 0.01808 0.10699 D25 2.98677 -0.00001 0.00000 0.00964 0.00918 2.99594 D26 2.80256 0.00013 0.00000 -0.00250 -0.00215 2.80041 D27 -0.58277 0.00008 0.00000 -0.01102 -0.01105 -0.59382 D28 -1.21695 0.00000 0.00000 0.01252 0.01216 -1.20480 D29 2.95848 0.00001 0.00000 0.01097 0.01086 2.96934 D30 0.95884 0.00001 0.00000 0.01010 0.00993 0.96877 D31 0.55012 -0.00008 0.00000 0.02304 0.02281 0.57292 D32 -1.55764 -0.00007 0.00000 0.02150 0.02151 -1.53613 D33 2.72591 -0.00007 0.00000 0.02062 0.02058 2.74649 D34 -3.00689 0.00001 0.00000 0.00289 0.00264 -3.00425 D35 1.16854 0.00002 0.00000 0.00135 0.00134 1.16988 D36 -0.83110 0.00002 0.00000 0.00047 0.00042 -0.83068 D37 0.99251 0.00000 0.00000 0.01609 0.01479 1.00730 D38 -3.04652 -0.00001 0.00000 0.02056 0.02074 -3.02578 D39 -1.01759 0.00001 0.00000 0.03730 0.04191 -0.97567 D40 3.10874 -0.00001 0.00000 0.01067 0.00891 3.11765 D41 -0.93029 -0.00002 0.00000 0.01514 0.01486 -0.91543 D42 1.09864 0.00001 0.00000 0.03187 0.03603 1.13467 D43 -1.12974 0.00001 0.00000 0.01157 0.01071 -1.11903 D44 1.11441 0.00000 0.00000 0.01604 0.01666 1.13107 D45 -3.13984 0.00003 0.00000 0.03278 0.03783 -3.10201 D46 -1.14938 -0.00002 0.00000 -0.00445 -0.00319 -1.15257 D47 1.74739 -0.00006 0.00000 -0.00244 -0.00159 1.74580 D48 -2.98899 0.00002 0.00000 0.00956 0.01004 -2.97895 D49 -0.09222 -0.00002 0.00000 0.01157 0.01164 -0.08058 D50 0.58665 -0.00010 0.00000 -0.02199 -0.02201 0.56464 D51 -2.79977 -0.00014 0.00000 -0.01997 -0.02041 -2.82018 D52 -2.96154 0.00000 0.00000 0.00574 0.00580 -2.95574 D53 -0.96163 0.00000 0.00000 0.00446 0.00459 -0.95704 D54 1.21397 0.00001 0.00000 0.00442 0.00471 1.21868 D55 1.54982 0.00007 0.00000 0.03465 0.03471 1.58453 D56 -2.73345 0.00007 0.00000 0.03337 0.03350 -2.69995 D57 -0.55785 0.00009 0.00000 0.03333 0.03361 -0.52423 D58 -1.17044 -0.00004 0.00000 0.00425 0.00423 -1.16621 D59 0.82948 -0.00004 0.00000 0.00297 0.00302 0.83250 D60 3.00508 -0.00002 0.00000 0.00293 0.00313 3.00821 D61 0.07439 0.00010 0.00000 0.26357 0.25941 0.33380 D62 2.05887 0.00003 0.00000 0.23228 0.22830 2.28717 D63 -2.56481 -0.00009 0.00000 0.19854 0.19644 -2.36836 D64 -0.00107 0.00001 0.00000 0.01135 0.01134 0.01028 D65 -2.89871 0.00006 0.00000 0.00934 0.00973 -2.88898 D66 2.89764 -0.00004 0.00000 0.00300 0.00262 2.90026 D67 0.00000 0.00000 0.00000 0.00099 0.00100 0.00100 D68 0.00452 -0.00001 0.00000 -0.03200 -0.03196 -0.02744 D69 2.10148 -0.00004 0.00000 -0.03203 -0.03216 2.06932 D70 -2.16371 -0.00002 0.00000 -0.02951 -0.02958 -2.19329 D71 -2.09194 0.00003 0.00000 -0.03483 -0.03467 -2.12661 D72 0.00501 0.00000 0.00000 -0.03486 -0.03486 -0.02984 D73 2.02301 0.00001 0.00000 -0.03234 -0.03228 1.99073 D74 2.17272 0.00002 0.00000 -0.03302 -0.03293 2.13979 D75 -2.01351 -0.00001 0.00000 -0.03306 -0.03312 -2.04663 D76 0.00449 0.00000 0.00000 -0.03053 -0.03054 -0.02605 D77 2.20493 0.00012 0.00000 0.36027 0.35632 2.56125 D78 -1.96375 0.00020 0.00000 0.37255 0.37549 -1.58826 D79 0.12421 0.00013 0.00000 0.37807 0.37581 0.50002 D80 -2.20244 -0.00015 0.00000 -0.38238 -0.37847 -2.58091 D81 1.96568 -0.00023 0.00000 -0.38947 -0.39231 1.57337 D82 -0.12226 -0.00016 0.00000 -0.39508 -0.39267 -0.51493 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.699935 0.001800 NO RMS Displacement 0.103467 0.001200 NO Predicted change in Energy=-5.210347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717556 0.692056 -0.816731 2 6 0 1.107413 1.360282 0.358348 3 6 0 1.140039 -1.371962 0.367657 4 6 0 -0.735238 -0.690778 -0.819281 5 1 0 -0.416248 1.339789 -1.629877 6 1 0 -0.419450 -1.357695 -1.609611 7 6 0 0.818850 0.699826 1.539724 8 1 0 0.366173 1.236212 2.369368 9 6 0 0.830303 -0.710706 1.539592 10 1 0 0.385042 -1.253129 2.369627 11 1 0 1.002362 -2.450982 0.317938 12 1 0 0.967412 2.439361 0.312346 13 6 0 2.111664 -0.778155 -0.630103 14 1 0 3.120067 -1.138556 -0.383002 15 1 0 1.904977 -1.166676 -1.636661 16 6 0 2.109343 0.780728 -0.620781 17 1 0 3.107693 1.142737 -0.339701 18 1 0 1.927644 1.179128 -1.628083 19 6 0 -2.609933 0.011562 0.128566 20 1 0 -3.078508 0.014485 1.114729 21 1 0 -3.380313 0.006385 -0.667936 22 8 0 -1.763689 1.140692 -0.006455 23 8 0 -1.763462 -1.123469 0.009641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.271089 0.000000 3 C 3.018875 2.732454 0.000000 4 C 1.382950 2.998169 2.321529 0.000000 5 H 1.082381 2.504995 3.710224 2.209530 0.000000 6 H 2.217883 3.686674 2.518293 1.081259 2.697562 7 C 2.813091 1.383878 2.401917 3.148630 3.461414 8 H 3.409076 2.146866 3.377615 3.885084 4.076380 9 C 3.148947 2.400232 1.380807 2.831183 3.975418 10 H 3.892601 3.375941 2.142901 3.426427 4.833355 11 H 3.758229 3.812925 1.088904 2.722286 4.491813 12 H 2.677127 1.089096 3.815631 3.738632 2.625986 13 C 3.193875 2.560950 1.513997 2.854518 3.446096 14 H 4.273945 3.293109 2.130370 3.905665 4.494710 15 H 3.317356 3.316878 2.155125 2.804518 3.416211 16 C 2.835069 1.516061 2.559421 3.208796 2.776587 17 H 3.881134 2.129722 3.270432 4.284844 3.757865 18 H 2.809379 2.156734 3.333370 3.352856 2.349393 19 C 2.222105 3.961125 4.004197 2.214990 3.109431 20 H 3.124697 4.461526 4.502942 3.119087 4.046840 21 H 2.753645 4.798539 4.837962 2.739592 3.389539 22 O 1.397217 2.902503 3.858111 2.252261 2.119135 23 O 2.252319 3.812156 2.936025 1.389812 3.251252 6 7 8 9 10 6 H 0.000000 7 C 3.960440 0.000000 8 H 4.814336 1.086709 0.000000 9 C 3.449342 1.410578 2.166664 0.000000 10 H 4.061093 2.165862 2.489412 1.086940 0.000000 11 H 2.632921 3.384380 4.267142 2.133215 2.454662 12 H 4.476041 2.134130 2.457722 3.383468 4.266854 13 C 2.775219 2.926421 4.012634 2.520717 3.493594 14 H 3.752435 3.517402 4.560591 3.020338 3.882068 15 H 2.332419 3.840953 4.918338 3.383994 4.285792 16 C 3.456216 2.517876 3.491003 2.920194 4.006536 17 H 4.506170 2.994530 3.855350 3.486187 4.526970 18 H 3.456104 3.390302 4.291976 3.848349 4.927187 19 C 3.113574 3.771157 3.921501 3.787861 3.948629 20 H 4.046665 3.979913 3.864268 3.998151 3.895869 21 H 3.393254 4.794537 4.977333 4.807981 4.999106 22 O 3.258684 3.042127 3.192173 3.542135 3.999148 23 O 2.117359 3.511964 3.958756 3.039529 3.194122 11 12 13 14 15 11 H 0.000000 12 H 4.890472 0.000000 13 C 2.219839 3.542588 0.000000 14 H 2.588137 4.233075 1.099011 0.000000 15 H 2.506913 4.204897 1.098557 1.746108 0.000000 16 C 3.542676 2.219414 1.558912 2.182144 2.205937 17 H 4.216601 2.585963 2.183170 2.281737 2.908955 18 H 4.221474 2.505094 2.204718 2.888557 2.345929 19 C 4.375919 4.327284 4.846928 5.866632 4.988856 20 H 4.833932 4.784695 5.532685 6.480357 5.813812 21 H 5.120394 5.077700 5.547859 6.606589 5.499890 22 O 4.544930 3.040902 4.369126 5.402576 4.630402 23 O 3.083362 4.499229 3.942729 4.899311 4.021146 16 17 18 19 20 16 C 0.000000 17 H 1.098526 0.000000 18 H 1.098359 1.747503 0.000000 19 C 4.839908 5.847228 5.003861 0.000000 20 H 5.523850 6.454254 5.825887 1.091827 0.000000 21 H 5.544200 6.594942 5.520110 1.108119 1.808050 22 O 3.937937 4.882767 4.032008 1.417496 2.062558 23 O 4.361423 5.383853 4.648478 1.420898 2.060462 21 22 23 21 H 0.000000 22 O 2.082711 0.000000 23 O 2.085638 2.264217 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 -0.760105 0.698748 -0.850230 2 6 0 1.084876 1.362252 0.295919 3 6 0 1.135997 -1.369533 0.263599 4 6 0 -0.768572 -0.683986 -0.873124 5 1 0 -0.480471 1.360573 -1.659762 6 1 0 -0.465168 -1.336871 -1.679852 7 6 0 0.825884 0.682332 1.473098 8 1 0 0.387334 1.203159 2.320063 9 6 0 0.846781 -0.727928 1.451591 10 1 0 0.422883 -1.285717 2.282626 11 1 0 1.004528 -2.448636 0.200638 12 1 0 0.936703 2.440886 0.269058 13 6 0 2.082226 -0.754185 -0.745452 14 1 0 3.098038 -1.111129 -0.525134 15 1 0 1.856829 -1.129169 -1.753128 16 6 0 2.069659 0.804333 -0.712728 17 1 0 3.071302 1.169127 -0.447406 18 1 0 1.863955 1.216351 -1.709885 19 6 0 -2.627390 -0.008957 0.124527 20 1 0 -3.074937 -0.023954 1.120300 21 1 0 -3.414450 -0.007720 -0.655513 22 8 0 -1.791786 1.127961 -0.011406 23 8 0 -1.776048 -1.136131 -0.029244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9706077 0.9967325 0.9245619 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 649.6889789804 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= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.008579 -0.001000 -0.003417 Ang= -1.06 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=164757868. 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) = -500.489820653 A.U. after 14 cycles NFock= 14 Conv=0.50D-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 0.000862092 0.001761798 -0.001061221 2 6 0.000412931 0.000043754 0.000244131 3 6 -0.000563897 -0.000443332 -0.000834137 4 6 0.004751105 -0.001650274 -0.000048083 5 1 0.000148429 0.000120480 0.000137664 6 1 -0.000215185 0.000049588 -0.000249204 7 6 0.000114818 0.000261524 -0.000161200 8 1 -0.000210884 -0.000021992 -0.000056355 9 6 0.000355341 0.000040772 0.000958900 10 1 -0.000071890 -0.000000482 -0.000022069 11 1 0.000332799 -0.000030853 0.000022527 12 1 -0.000084846 -0.000063455 -0.000203961 13 6 0.000245181 0.000538460 -0.000003134 14 1 -0.000156936 0.000006937 0.000071227 15 1 -0.000059758 0.000133845 0.000116318 16 6 -0.000637381 -0.000408689 -0.000022738 17 1 -0.000058192 -0.000030821 0.000114487 18 1 -0.000000641 -0.000124098 0.000071962 19 6 0.001606223 -0.000613630 0.003511384 20 1 0.000734227 0.000298195 0.000725093 21 1 0.002343907 -0.000219629 0.000337447 22 8 -0.003434635 0.002243211 -0.001722019 23 8 -0.006412809 -0.001891308 -0.001927019 ------------------------------------------------------------------- Cartesian Forces: Max 0.006412809 RMS 0.001343724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003358642 RMS 0.000608046 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 0.00023 0.00184 0.00300 0.00416 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02368 0.02529 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04639 0.05187 Eigenvalues --- 0.05189 0.05472 0.07197 0.07202 0.07502 Eigenvalues --- 0.07548 0.07930 0.08523 0.09185 0.09355 Eigenvalues --- 0.09511 0.09995 0.10655 0.10955 0.11802 Eigenvalues --- 0.11869 0.12540 0.14556 0.18542 0.18958 Eigenvalues --- 0.22652 0.25167 0.25515 0.25887 0.28299 Eigenvalues --- 0.28655 0.29879 0.30407 0.31509 0.31770 Eigenvalues --- 0.31910 0.32732 0.33951 0.35262 0.35271 Eigenvalues --- 0.35972 0.36063 0.36901 0.38790 0.39040 Eigenvalues --- 0.41426 0.41519 0.43836 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D21 1 -0.56333 -0.56042 -0.17539 0.17431 -0.15654 D63 R2 D50 D27 D31 1 0.15442 0.12351 0.11776 -0.11772 0.11205 RFO step: Lambda0=1.220364584D-05 Lambda=-1.92729618D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05538669 RMS(Int)= 0.00370650 Iteration 2 RMS(Cart)= 0.00443036 RMS(Int)= 0.00123609 Iteration 3 RMS(Cart)= 0.00000838 RMS(Int)= 0.00123607 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29174 -0.00027 0.00000 0.04886 0.04878 4.34052 R2 2.61340 0.00221 0.00000 0.00161 0.00143 2.61482 R3 2.04540 0.00001 0.00000 -0.00162 -0.00162 2.04379 R4 2.64036 0.00168 0.00000 -0.00555 -0.00524 2.63512 R5 2.61515 0.00011 0.00000 -0.00174 -0.00192 2.61323 R6 2.05809 -0.00004 0.00000 -0.00039 -0.00039 2.05770 R7 2.86494 -0.00034 0.00000 -0.00300 -0.00270 2.86224 R8 4.38705 -0.00022 0.00000 -0.02227 -0.02242 4.36463 R9 2.60935 0.00087 0.00000 0.00345 0.00330 2.61264 R10 2.05773 -0.00001 0.00000 -0.00001 -0.00001 2.05772 R11 2.86104 -0.00004 0.00000 0.00053 0.00080 2.86184 R12 2.04328 0.00009 0.00000 0.00000 0.00000 2.04329 R13 2.62636 0.00336 0.00000 0.00817 0.00800 2.63437 R14 2.05358 0.00003 0.00000 0.00066 0.00066 2.05424 R15 2.66561 0.00053 0.00000 0.00274 0.00240 2.66800 R16 2.05402 0.00001 0.00000 0.00028 0.00028 2.05429 R17 2.07683 -0.00013 0.00000 -0.00053 -0.00053 2.07630 R18 2.07597 -0.00014 0.00000 -0.00037 -0.00037 2.07560 R19 2.94592 -0.00025 0.00000 -0.00355 -0.00280 2.94311 R20 2.07591 -0.00003 0.00000 0.00038 0.00038 2.07629 R21 2.07560 -0.00011 0.00000 -0.00031 -0.00031 2.07528 R22 2.06325 0.00034 0.00000 0.00361 0.00361 2.06687 R23 2.09404 -0.00187 0.00000 -0.00774 -0.00774 2.08630 R24 2.67868 0.00007 0.00000 0.00649 0.00650 2.68518 R25 2.68511 -0.00083 0.00000 -0.00058 -0.00094 2.68417 A1 1.88119 -0.00021 0.00000 -0.01054 -0.01054 1.87065 A2 1.55973 0.00025 0.00000 -0.00947 -0.00967 1.55006 A3 1.77943 0.00000 0.00000 0.00348 0.00507 1.78450 A4 2.21499 -0.00018 0.00000 0.00380 0.00421 2.21920 A5 1.88868 0.00015 0.00000 0.01467 0.01255 1.90123 A6 2.03974 -0.00001 0.00000 -0.00955 -0.00851 2.03122 A7 1.70491 0.00023 0.00000 -0.00371 -0.00342 1.70150 A8 1.73795 -0.00019 0.00000 -0.00315 -0.00307 1.73488 A9 1.65532 -0.00013 0.00000 -0.00749 -0.00788 1.64743 A10 2.07386 0.00012 0.00000 0.00367 0.00341 2.07727 A11 2.10214 -0.00020 0.00000 0.00170 0.00154 2.10368 A12 2.02243 0.00012 0.00000 0.00082 0.00114 2.02357 A13 1.68326 0.00017 0.00000 0.01197 0.01225 1.69550 A14 1.73684 0.00006 0.00000 0.00051 0.00061 1.73745 A15 1.63722 -0.00013 0.00000 0.00185 0.00144 1.63866 A16 2.07709 0.00014 0.00000 0.00121 0.00090 2.07799 A17 2.11235 -0.00033 0.00000 -0.00393 -0.00408 2.10826 A18 2.02606 0.00015 0.00000 -0.00304 -0.00269 2.02338 A19 1.85680 -0.00004 0.00000 0.00878 0.00894 1.86574 A20 2.23237 -0.00026 0.00000 -0.00934 -0.00909 2.22328 A21 1.89617 -0.00033 0.00000 0.00753 0.00498 1.90115 A22 1.52759 0.00038 0.00000 0.01412 0.01404 1.54163 A23 1.77351 0.00054 0.00000 0.01459 0.01579 1.78930 A24 2.04878 0.00019 0.00000 -0.01734 -0.01632 2.03246 A25 2.09789 -0.00007 0.00000 -0.00074 -0.00083 2.09706 A26 2.06628 0.00015 0.00000 0.00199 0.00218 2.06847 A27 2.09096 -0.00007 0.00000 -0.00079 -0.00091 2.09005 A28 2.07234 -0.00014 0.00000 -0.00275 -0.00253 2.06981 A29 2.09559 0.00004 0.00000 0.00059 0.00048 2.09607 A30 2.08935 0.00008 0.00000 0.00087 0.00072 2.09007 A31 1.88815 -0.00011 0.00000 -0.00141 -0.00137 1.88678 A32 1.92237 -0.00004 0.00000 -0.00036 -0.00032 1.92205 A33 1.96851 0.00017 0.00000 0.00107 0.00095 1.96945 A34 1.83658 0.00008 0.00000 0.00109 0.00107 1.83765 A35 1.90493 -0.00003 0.00000 0.00065 0.00064 1.90557 A36 1.93784 -0.00007 0.00000 -0.00105 -0.00096 1.93688 A37 1.96830 0.00037 0.00000 0.00143 0.00135 1.96965 A38 1.88534 -0.00019 0.00000 -0.00107 -0.00104 1.88430 A39 1.92230 -0.00005 0.00000 0.00136 0.00138 1.92367 A40 1.90679 -0.00014 0.00000 -0.00125 -0.00129 1.90551 A41 1.93636 -0.00013 0.00000 -0.00011 -0.00003 1.93633 A42 1.83949 0.00011 0.00000 -0.00056 -0.00058 1.83891 A43 1.92930 0.00124 0.00000 0.00331 0.00315 1.93245 A44 1.91783 -0.00027 0.00000 -0.00524 -0.00364 1.91419 A45 1.91071 0.00005 0.00000 0.00302 0.00467 1.91538 A46 1.92869 -0.00161 0.00000 -0.01560 -0.01397 1.91471 A47 1.92865 -0.00182 0.00000 -0.01679 -0.01512 1.91353 A48 1.84698 0.00244 0.00000 0.03237 0.02564 1.87261 A49 1.81982 -0.00048 0.00000 0.03512 0.02727 1.84709 A50 1.81519 -0.00059 0.00000 0.04114 0.03226 1.84745 D1 -0.98827 0.00000 0.00000 -0.00369 -0.00329 -0.99155 D2 -3.10138 -0.00014 0.00000 -0.00568 -0.00513 -3.10651 D3 1.13472 -0.00019 0.00000 -0.00420 -0.00394 1.13077 D4 3.04619 0.00014 0.00000 -0.00140 -0.00157 3.04462 D5 0.93307 0.00000 0.00000 -0.00339 -0.00341 0.92966 D6 -1.11402 -0.00005 0.00000 -0.00191 -0.00222 -1.11624 D7 0.99779 0.00009 0.00000 0.01027 0.00896 1.00676 D8 -1.11532 -0.00005 0.00000 0.00828 0.00712 -1.10820 D9 3.12078 -0.00010 0.00000 0.00976 0.00831 3.12908 D10 -0.01105 -0.00002 0.00000 0.00531 0.00531 -0.00574 D11 -1.75463 -0.00037 0.00000 -0.01693 -0.01694 -1.77156 D12 1.88619 0.00044 0.00000 0.02911 0.02970 1.91589 D13 1.78811 0.00006 0.00000 -0.01445 -0.01452 1.77359 D14 0.04454 -0.00030 0.00000 -0.03670 -0.03677 0.00777 D15 -2.59783 0.00051 0.00000 0.00934 0.00987 -2.58796 D16 -1.92296 0.00001 0.00000 -0.00050 -0.00127 -1.92423 D17 2.61665 -0.00035 0.00000 -0.02275 -0.02352 2.59313 D18 -0.02571 0.00046 0.00000 0.02329 0.02312 -0.00260 D19 -2.27489 0.00130 0.00000 0.11232 0.11305 -2.16184 D20 -0.29439 0.00112 0.00000 0.10759 0.10831 -0.18608 D21 2.34277 0.00101 0.00000 0.12386 0.12373 2.46650 D22 -1.73291 0.00009 0.00000 -0.00314 -0.00335 -1.73626 D23 1.15604 0.00012 0.00000 -0.00119 -0.00152 1.15452 D24 0.10699 0.00004 0.00000 -0.00803 -0.00806 0.09893 D25 2.99594 0.00008 0.00000 -0.00608 -0.00623 2.98971 D26 2.80041 0.00015 0.00000 0.00764 0.00775 2.80816 D27 -0.59382 0.00019 0.00000 0.00959 0.00958 -0.58424 D28 -1.20480 -0.00021 0.00000 -0.00077 -0.00090 -1.20570 D29 2.96934 -0.00015 0.00000 0.00063 0.00058 2.96991 D30 0.96877 -0.00015 0.00000 0.00118 0.00111 0.96989 D31 0.57292 -0.00007 0.00000 -0.00942 -0.00948 0.56344 D32 -1.53613 0.00000 0.00000 -0.00802 -0.00801 -1.54413 D33 2.74649 0.00000 0.00000 -0.00747 -0.00747 2.73902 D34 -3.00425 0.00004 0.00000 0.00650 0.00642 -2.99783 D35 1.16988 0.00011 0.00000 0.00790 0.00790 1.17778 D36 -0.83068 0.00011 0.00000 0.00845 0.00843 -0.82225 D37 1.00730 -0.00011 0.00000 -0.00578 -0.00619 1.00111 D38 -3.02578 -0.00026 0.00000 -0.00922 -0.00913 -3.03490 D39 -0.97567 0.00005 0.00000 -0.02316 -0.02166 -0.99734 D40 3.11765 0.00010 0.00000 -0.00125 -0.00182 3.11583 D41 -0.91543 -0.00006 0.00000 -0.00469 -0.00476 -0.92019 D42 1.13467 0.00025 0.00000 -0.01863 -0.01730 1.11738 D43 -1.11903 0.00023 0.00000 -0.00387 -0.00416 -1.12320 D44 1.13107 0.00007 0.00000 -0.00732 -0.00710 1.12397 D45 -3.10201 0.00038 0.00000 -0.02125 -0.01964 -3.12165 D46 -1.15257 0.00009 0.00000 0.00175 0.00215 -1.15042 D47 1.74580 0.00004 0.00000 -0.00404 -0.00377 1.74203 D48 -2.97895 -0.00012 0.00000 -0.00638 -0.00624 -2.98519 D49 -0.08058 -0.00017 0.00000 -0.01217 -0.01215 -0.09274 D50 0.56464 -0.00003 0.00000 0.01062 0.01062 0.57526 D51 -2.82018 -0.00008 0.00000 0.00483 0.00471 -2.81547 D52 -2.95574 0.00004 0.00000 0.00393 0.00396 -2.95178 D53 -0.95704 0.00005 0.00000 0.00426 0.00430 -0.95274 D54 1.21868 0.00006 0.00000 0.00340 0.00350 1.22217 D55 1.58453 -0.00002 0.00000 -0.01066 -0.01065 1.57388 D56 -2.69995 -0.00001 0.00000 -0.01034 -0.01031 -2.71025 D57 -0.52423 0.00000 0.00000 -0.01120 -0.01111 -0.53534 D58 -1.16621 0.00007 0.00000 0.00492 0.00491 -1.16130 D59 0.83250 0.00008 0.00000 0.00525 0.00525 0.83775 D60 3.00821 0.00009 0.00000 0.00439 0.00445 3.01266 D61 0.33380 -0.00175 0.00000 -0.14245 -0.14352 0.19028 D62 2.28717 -0.00167 0.00000 -0.12346 -0.12445 2.16272 D63 -2.36836 -0.00090 0.00000 -0.10356 -0.10412 -2.47248 D64 0.01028 -0.00010 0.00000 -0.01036 -0.01036 -0.00009 D65 -2.88898 -0.00005 0.00000 -0.00456 -0.00444 -2.89342 D66 2.90026 -0.00007 0.00000 -0.00841 -0.00853 2.89173 D67 0.00100 -0.00002 0.00000 -0.00261 -0.00260 -0.00160 D68 -0.02744 0.00005 0.00000 0.00994 0.00995 -0.01750 D69 2.06932 -0.00004 0.00000 0.00866 0.00862 2.07794 D70 -2.19329 -0.00007 0.00000 0.00717 0.00714 -2.18615 D71 -2.12661 0.00011 0.00000 0.01058 0.01062 -2.11598 D72 -0.02984 0.00002 0.00000 0.00929 0.00929 -0.02055 D73 1.99073 -0.00001 0.00000 0.00780 0.00782 1.99855 D74 2.13979 0.00007 0.00000 0.00947 0.00949 2.14929 D75 -2.04663 -0.00002 0.00000 0.00818 0.00816 -2.03846 D76 -0.02605 -0.00004 0.00000 0.00669 0.00669 -0.01937 D77 2.56125 -0.00006 0.00000 -0.17834 -0.17941 2.38184 D78 -1.58826 0.00025 0.00000 -0.18805 -0.18699 -1.77525 D79 0.50002 -0.00134 0.00000 -0.19738 -0.19768 0.30233 D80 -2.58091 0.00066 0.00000 0.19725 0.19821 -2.38269 D81 1.57337 0.00026 0.00000 0.20203 0.20103 1.77439 D82 -0.51493 0.00171 0.00000 0.21059 0.21098 -0.30395 Item Value Threshold Converged? Maximum Force 0.003359 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.358173 0.001800 NO RMS Displacement 0.055407 0.001200 NO Predicted change in Energy=-1.275261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715604 0.689694 -0.870605 2 6 0 1.103807 1.365252 0.357860 3 6 0 1.116377 -1.368352 0.360449 4 6 0 -0.719329 -0.694003 -0.868363 5 1 0 -0.389124 1.340674 -1.670188 6 1 0 -0.391288 -1.352671 -1.660619 7 6 0 0.785348 0.704221 1.530009 8 1 0 0.315792 1.241879 2.349845 9 6 0 0.792051 -0.707610 1.530783 10 1 0 0.328923 -1.248830 2.351969 11 1 0 0.982348 -2.447689 0.307860 12 1 0 0.963680 2.443786 0.304848 13 6 0 2.114441 -0.776764 -0.612875 14 1 0 3.114510 -1.140870 -0.339937 15 1 0 1.931216 -1.164116 -1.624202 16 6 0 2.116961 0.780638 -0.604358 17 1 0 3.112356 1.138333 -0.306964 18 1 0 1.954575 1.178985 -1.614793 19 6 0 -2.582463 0.003836 0.172942 20 1 0 -2.888971 0.007906 1.222847 21 1 0 -3.464223 0.002655 -0.491410 22 8 0 -1.781466 1.146254 -0.096029 23 8 0 -1.785332 -1.142074 -0.089753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.296903 0.000000 3 C 3.017814 2.733634 0.000000 4 C 1.383704 3.011309 2.309663 0.000000 5 H 1.081526 2.518418 3.705246 2.211757 0.000000 6 H 2.213721 3.700902 2.521510 1.081260 2.693363 7 C 2.831257 1.382864 2.402708 3.157732 3.467812 8 H 3.426366 2.145738 3.378156 3.895636 4.082565 9 C 3.161036 2.402019 1.382551 2.835552 3.979555 10 H 3.903062 3.377920 2.144883 3.431793 4.837238 11 H 3.756993 3.815203 1.088898 2.711941 4.488353 12 H 2.697873 1.088890 3.815600 3.748955 2.635849 13 C 3.197824 2.559676 1.514420 2.846467 3.445185 14 H 4.278124 3.287932 2.129513 3.895798 4.494784 15 H 3.318159 3.318264 2.155114 2.796012 3.414684 16 C 2.846504 1.514635 2.559332 3.207617 2.780305 17 H 3.895157 2.127851 3.273048 4.284207 3.762936 18 H 2.814796 2.156354 3.330628 3.348881 2.349923 19 C 2.246008 3.933985 3.949617 2.245566 3.161487 20 H 3.093687 4.304982 4.322109 3.094057 4.049094 21 H 2.858447 4.841986 4.856667 2.856899 3.554722 22 O 1.394445 2.928955 3.863820 2.260792 2.110543 23 O 2.260403 3.851515 2.945131 1.394046 3.257485 6 7 8 9 10 6 H 0.000000 7 C 3.974340 0.000000 8 H 4.828610 1.087056 0.000000 9 C 3.464309 1.411847 2.167532 0.000000 10 H 4.078033 2.167567 2.490744 1.087085 0.000000 11 H 2.638342 3.386295 4.269299 2.135329 2.458172 12 H 4.484649 2.135160 2.458933 3.385804 4.269547 13 C 2.776349 2.924339 4.010956 2.519676 3.493025 14 H 3.752289 3.510848 4.554695 3.013490 3.875244 15 H 2.330429 3.840930 4.918481 3.385266 4.287710 16 C 3.458035 2.516854 3.490597 2.920462 4.006956 17 H 4.506995 2.996313 3.858773 3.488357 4.529457 18 H 3.451732 3.388550 4.290445 3.847772 4.926686 19 C 3.162800 3.697881 3.830345 3.706378 3.846232 20 H 4.050181 3.752309 3.614321 3.762541 3.634438 21 H 3.556246 4.757855 4.888447 4.765460 4.902955 22 O 3.259626 3.070493 3.223342 3.564592 4.022793 23 O 2.110765 3.555394 4.006194 3.075354 3.231637 11 12 13 14 15 11 H 0.000000 12 H 4.891512 0.000000 13 C 2.218418 3.540962 0.000000 14 H 2.583318 4.229844 1.098729 0.000000 15 H 2.506148 4.204083 1.098360 1.746443 0.000000 16 C 3.541411 2.218732 1.557428 2.181105 2.203781 17 H 4.215982 2.587534 2.181058 2.279443 2.903701 18 H 4.218363 2.503321 2.203259 2.890058 2.343236 19 C 4.328517 4.306493 4.825739 5.833430 4.996713 20 H 4.674854 4.649640 5.386995 6.309023 5.719574 21 H 5.139554 5.118542 5.634158 6.679096 5.635187 22 O 4.551728 3.062697 4.375297 5.409344 4.632184 23 O 3.085900 4.535545 3.951625 4.906225 4.020914 16 17 18 19 20 16 C 0.000000 17 H 1.098726 0.000000 18 H 1.098193 1.747148 0.000000 19 C 4.826200 5.826522 5.016143 0.000000 20 H 5.384715 6.295563 5.734420 1.093739 0.000000 21 H 5.636278 6.676464 5.657660 1.104022 1.808209 22 O 3.948393 4.898372 4.033078 1.420937 2.064422 23 O 4.380586 5.406920 4.658322 1.420400 2.064799 21 22 23 21 H 0.000000 22 O 2.072635 0.000000 23 O 2.071330 2.288340 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 -0.756181 0.691220 -0.887375 2 6 0 1.097005 1.365801 0.290082 3 6 0 1.113762 -1.367773 0.283548 4 6 0 -0.757755 -0.692481 -0.889460 5 1 0 -0.453962 1.345244 -1.693982 6 1 0 -0.451790 -1.348118 -1.692983 7 6 0 0.813601 0.700562 1.468832 8 1 0 0.367161 1.234877 2.303631 9 6 0 0.822450 -0.711251 1.464888 10 1 0 0.384100 -1.255802 2.297395 11 1 0 0.979893 -2.447152 0.231402 12 1 0 0.953777 2.444272 0.244603 13 6 0 2.082344 -0.771520 -0.716350 14 1 0 3.090441 -1.134887 -0.473636 15 1 0 1.870507 -1.155967 -1.723188 16 6 0 2.082763 0.785850 -0.702920 17 1 0 3.085809 1.144194 -0.433312 18 1 0 1.890600 1.187127 -1.706952 19 6 0 -2.591019 -0.000914 0.207557 20 1 0 -2.867016 -0.000651 1.265900 21 1 0 -3.491635 -0.001406 -0.431000 22 8 0 -1.799864 1.143627 -0.080820 23 8 0 -1.800100 -1.144713 -0.081767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528201 0.9971682 0.9257809 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 648.8367699593 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.005834 0.001398 0.002257 Ang= 0.73 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=164757868. 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) = -500.490573045 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 -0.000763571 -0.000384116 0.000224294 2 6 0.000105145 -0.000055663 0.000174379 3 6 -0.000169010 0.000135811 0.000085480 4 6 -0.001103511 0.000409617 0.000526696 5 1 0.000137605 0.000022237 0.000104245 6 1 0.000011264 0.000007985 0.000018136 7 6 -0.000129835 -0.000097784 -0.000074471 8 1 0.000005771 -0.000007139 0.000004856 9 6 0.000027737 0.000059107 -0.000184106 10 1 0.000018647 0.000004598 0.000017936 11 1 -0.000015450 -0.000006426 0.000075387 12 1 -0.000051364 0.000005755 0.000018376 13 6 0.000035548 -0.000081568 0.000003799 14 1 0.000004857 -0.000007194 0.000011261 15 1 0.000028984 -0.000015990 -0.000020425 16 6 0.000027561 0.000062316 -0.000007316 17 1 0.000012207 0.000006852 -0.000057985 18 1 -0.000033455 0.000023494 -0.000017975 19 6 0.000357962 0.000303257 -0.001281096 20 1 0.000266636 -0.000078386 -0.000132736 21 1 -0.000637939 0.000078753 0.000289042 22 8 0.000646790 -0.000331032 0.000105614 23 8 0.001217419 -0.000054485 0.000116608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281096 RMS 0.000322219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001094193 RMS 0.000162942 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 --- -0.03892 0.00026 0.00188 0.00393 0.00476 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02373 0.02529 0.02833 0.03217 0.03489 Eigenvalues --- 0.03607 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05474 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09194 0.09438 Eigenvalues --- 0.09535 0.10115 0.10657 0.10961 0.11802 Eigenvalues --- 0.11867 0.12629 0.14564 0.18598 0.18981 Eigenvalues --- 0.23108 0.25512 0.25754 0.25890 0.28656 Eigenvalues --- 0.29131 0.29884 0.30411 0.31511 0.31911 Eigenvalues --- 0.31958 0.32746 0.33963 0.35266 0.35273 Eigenvalues --- 0.35973 0.36065 0.37260 0.38792 0.39083 Eigenvalues --- 0.41527 0.41586 0.43840 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D21 1 0.56350 0.56026 -0.17448 0.17436 0.15731 D63 R2 D27 D50 D31 1 -0.15612 -0.12387 0.11788 -0.11739 -0.11227 RFO step: Lambda0=7.909447324D-07 Lambda=-3.47360517D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01268235 RMS(Int)= 0.00010937 Iteration 2 RMS(Cart)= 0.00012575 RMS(Int)= 0.00003997 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34052 0.00000 0.00000 0.03012 0.03012 4.37063 R2 2.61482 -0.00035 0.00000 -0.00053 -0.00055 2.61428 R3 2.04379 -0.00002 0.00000 -0.00074 -0.00074 2.04305 R4 2.63512 -0.00085 0.00000 -0.00655 -0.00655 2.62856 R5 2.61323 -0.00007 0.00000 -0.00148 -0.00146 2.61177 R6 2.05770 0.00001 0.00000 0.00001 0.00001 2.05771 R7 2.86224 0.00001 0.00000 -0.00095 -0.00095 2.86129 R8 4.36463 -0.00004 0.00000 -0.03780 -0.03781 4.32682 R9 2.61264 -0.00017 0.00000 0.00168 0.00170 2.61434 R10 2.05772 0.00000 0.00000 0.00012 0.00012 2.05784 R11 2.86184 0.00002 0.00000 0.00144 0.00143 2.86326 R12 2.04329 -0.00001 0.00000 0.00078 0.00078 2.04407 R13 2.63437 -0.00109 0.00000 0.00039 0.00039 2.63476 R14 2.05424 0.00000 0.00000 0.00012 0.00012 2.05436 R15 2.66800 -0.00015 0.00000 -0.00087 -0.00083 2.66718 R16 2.05429 0.00000 0.00000 -0.00009 -0.00009 2.05420 R17 2.07630 0.00001 0.00000 -0.00020 -0.00020 2.07610 R18 2.07560 0.00002 0.00000 -0.00023 -0.00023 2.07538 R19 2.94311 0.00001 0.00000 0.00045 0.00042 2.94353 R20 2.07629 0.00000 0.00000 0.00018 0.00018 2.07648 R21 2.07528 0.00003 0.00000 0.00044 0.00044 2.07572 R22 2.06687 -0.00020 0.00000 -0.00051 -0.00051 2.06636 R23 2.08630 0.00034 0.00000 0.00112 0.00112 2.08742 R24 2.68518 -0.00038 0.00000 0.00016 0.00016 2.68534 R25 2.68417 0.00000 0.00000 -0.00091 -0.00091 2.68326 A1 1.87065 0.00003 0.00000 -0.00789 -0.00794 1.86271 A2 1.55006 -0.00003 0.00000 -0.01281 -0.01274 1.53731 A3 1.78450 -0.00022 0.00000 0.00006 0.00010 1.78460 A4 2.21920 0.00004 0.00000 0.00615 0.00601 2.22521 A5 1.90123 0.00008 0.00000 0.00191 0.00186 1.90309 A6 2.03122 -0.00002 0.00000 0.00374 0.00366 2.03489 A7 1.70150 -0.00008 0.00000 -0.00797 -0.00793 1.69356 A8 1.73488 0.00001 0.00000 0.00089 0.00090 1.73577 A9 1.64743 0.00003 0.00000 -0.00875 -0.00875 1.63869 A10 2.07727 -0.00002 0.00000 0.00041 0.00039 2.07767 A11 2.10368 0.00007 0.00000 0.00552 0.00539 2.10907 A12 2.02357 -0.00003 0.00000 0.00080 0.00080 2.02436 A13 1.69550 -0.00005 0.00000 0.00849 0.00853 1.70403 A14 1.73745 0.00001 0.00000 -0.00118 -0.00118 1.73627 A15 1.63866 0.00005 0.00000 0.01041 0.01042 1.64908 A16 2.07799 -0.00003 0.00000 -0.00162 -0.00164 2.07635 A17 2.10826 0.00005 0.00000 -0.00530 -0.00545 2.10281 A18 2.02338 -0.00003 0.00000 -0.00036 -0.00037 2.02300 A19 1.86574 -0.00001 0.00000 0.00824 0.00819 1.87393 A20 2.22328 -0.00002 0.00000 -0.00671 -0.00683 2.21645 A21 1.90115 0.00022 0.00000 -0.00113 -0.00116 1.90000 A22 1.54163 0.00003 0.00000 0.01169 0.01176 1.55339 A23 1.78930 -0.00028 0.00000 -0.00287 -0.00283 1.78647 A24 2.03246 -0.00008 0.00000 -0.00193 -0.00198 2.03048 A25 2.09706 0.00002 0.00000 -0.00098 -0.00097 2.09610 A26 2.06847 -0.00002 0.00000 0.00196 0.00193 2.07040 A27 2.09005 0.00000 0.00000 -0.00016 -0.00014 2.08991 A28 2.06981 0.00002 0.00000 -0.00235 -0.00237 2.06744 A29 2.09607 0.00000 0.00000 0.00138 0.00139 2.09746 A30 2.09007 -0.00002 0.00000 0.00057 0.00059 2.09065 A31 1.88678 0.00002 0.00000 -0.00211 -0.00206 1.88472 A32 1.92205 0.00001 0.00000 0.00101 0.00107 1.92312 A33 1.96945 -0.00004 0.00000 -0.00008 -0.00026 1.96920 A34 1.83765 -0.00001 0.00000 0.00149 0.00146 1.83911 A35 1.90557 0.00001 0.00000 0.00035 0.00041 1.90597 A36 1.93688 0.00002 0.00000 -0.00059 -0.00055 1.93633 A37 1.96965 -0.00007 0.00000 -0.00047 -0.00063 1.96902 A38 1.88430 0.00003 0.00000 0.00287 0.00292 1.88722 A39 1.92367 0.00001 0.00000 -0.00125 -0.00119 1.92248 A40 1.90551 0.00002 0.00000 -0.00039 -0.00033 1.90517 A41 1.93633 0.00003 0.00000 0.00075 0.00079 1.93712 A42 1.83891 -0.00002 0.00000 -0.00151 -0.00154 1.83738 A43 1.93245 -0.00020 0.00000 -0.00260 -0.00260 1.92985 A44 1.91419 -0.00023 0.00000 -0.00379 -0.00378 1.91041 A45 1.91538 -0.00036 0.00000 -0.00201 -0.00201 1.91337 A46 1.91471 0.00032 0.00000 0.00371 0.00370 1.91841 A47 1.91353 0.00044 0.00000 0.00481 0.00480 1.91834 A48 1.87261 0.00004 0.00000 -0.00003 -0.00005 1.87257 A49 1.84709 -0.00019 0.00000 -0.00123 -0.00125 1.84584 A50 1.84745 -0.00027 0.00000 -0.00046 -0.00048 1.84697 D1 -0.99155 0.00000 0.00000 -0.01086 -0.01082 -1.00238 D2 -3.10651 0.00004 0.00000 -0.00934 -0.00930 -3.11581 D3 1.13077 0.00006 0.00000 -0.00835 -0.00831 1.12246 D4 3.04462 -0.00004 0.00000 -0.01083 -0.01086 3.03376 D5 0.92966 0.00000 0.00000 -0.00931 -0.00934 0.92032 D6 -1.11624 0.00002 0.00000 -0.00831 -0.00835 -1.12459 D7 1.00676 0.00001 0.00000 -0.01170 -0.01170 0.99505 D8 -1.10820 0.00005 0.00000 -0.01018 -0.01019 -1.11839 D9 3.12908 0.00007 0.00000 -0.00919 -0.00920 3.11989 D10 -0.00574 -0.00001 0.00000 0.01269 0.01270 0.00696 D11 -1.77156 -0.00004 0.00000 -0.00679 -0.00672 -1.77828 D12 1.91589 -0.00024 0.00000 0.01282 0.01283 1.92872 D13 1.77359 0.00000 0.00000 -0.00819 -0.00825 1.76534 D14 0.00777 -0.00003 0.00000 -0.02767 -0.02767 -0.01990 D15 -2.58796 -0.00023 0.00000 -0.00807 -0.00813 -2.59609 D16 -1.92423 0.00018 0.00000 0.01552 0.01552 -1.90871 D17 2.59313 0.00016 0.00000 -0.00397 -0.00389 2.58924 D18 -0.00260 -0.00004 0.00000 0.01564 0.01565 0.01305 D19 -2.16184 -0.00014 0.00000 -0.00581 -0.00577 -2.16760 D20 -0.18608 -0.00017 0.00000 -0.01392 -0.01393 -0.20001 D21 2.46650 0.00001 0.00000 0.00786 0.00785 2.47435 D22 -1.73626 0.00001 0.00000 -0.00699 -0.00702 -1.74328 D23 1.15452 0.00002 0.00000 -0.00334 -0.00335 1.15117 D24 0.09893 -0.00004 0.00000 -0.01069 -0.01068 0.08825 D25 2.98971 -0.00002 0.00000 -0.00703 -0.00702 2.98269 D26 2.80816 0.00000 0.00000 0.00703 0.00706 2.81522 D27 -0.58424 0.00001 0.00000 0.01069 0.01073 -0.57352 D28 -1.20570 0.00003 0.00000 -0.01490 -0.01487 -1.22056 D29 2.96991 0.00002 0.00000 -0.01608 -0.01605 2.95386 D30 0.96989 0.00002 0.00000 -0.01522 -0.01521 0.95467 D31 0.56344 -0.00003 0.00000 -0.02860 -0.02861 0.53483 D32 -1.54413 -0.00003 0.00000 -0.02978 -0.02979 -1.57392 D33 2.73902 -0.00003 0.00000 -0.02892 -0.02895 2.71007 D34 -2.99783 0.00001 0.00000 -0.01154 -0.01152 -3.00935 D35 1.17778 0.00000 0.00000 -0.01272 -0.01270 1.16508 D36 -0.82225 0.00000 0.00000 -0.01186 -0.01187 -0.83412 D37 1.00111 0.00004 0.00000 -0.01068 -0.01072 0.99040 D38 -3.03490 0.00002 0.00000 -0.01185 -0.01181 -3.04671 D39 -0.99734 -0.00008 0.00000 -0.01133 -0.01132 -1.00866 D40 3.11583 0.00000 0.00000 -0.01035 -0.01039 3.10544 D41 -0.92019 -0.00002 0.00000 -0.01152 -0.01148 -0.93167 D42 1.11738 -0.00012 0.00000 -0.01100 -0.01100 1.10638 D43 -1.12320 -0.00002 0.00000 -0.00858 -0.00861 -1.13181 D44 1.12397 -0.00003 0.00000 -0.00975 -0.00971 1.11427 D45 -3.12165 -0.00013 0.00000 -0.00922 -0.00922 -3.13086 D46 -1.15042 -0.00003 0.00000 -0.00283 -0.00282 -1.15324 D47 1.74203 -0.00002 0.00000 -0.00453 -0.00451 1.73752 D48 -2.98519 0.00000 0.00000 -0.00616 -0.00617 -2.99136 D49 -0.09274 0.00000 0.00000 -0.00786 -0.00786 -0.10060 D50 0.57526 0.00002 0.00000 0.01362 0.01357 0.58884 D51 -2.81547 0.00002 0.00000 0.01192 0.01188 -2.80359 D52 -2.95178 -0.00002 0.00000 -0.01678 -0.01682 -2.96860 D53 -0.95274 -0.00002 0.00000 -0.01565 -0.01566 -0.96839 D54 1.22217 -0.00002 0.00000 -0.01572 -0.01575 1.20642 D55 1.57388 0.00000 0.00000 -0.03226 -0.03226 1.54163 D56 -2.71025 0.00000 0.00000 -0.03113 -0.03110 -2.74135 D57 -0.53534 0.00000 0.00000 -0.03120 -0.03119 -0.56653 D58 -1.16130 0.00002 0.00000 -0.01283 -0.01285 -1.17415 D59 0.83775 0.00002 0.00000 -0.01170 -0.01169 0.82606 D60 3.01266 0.00001 0.00000 -0.01177 -0.01178 3.00088 D61 0.19028 0.00021 0.00000 -0.01068 -0.01066 0.17962 D62 2.16272 0.00015 0.00000 -0.00318 -0.00321 2.15951 D63 -2.47248 0.00002 0.00000 0.00825 0.00829 -2.46419 D64 -0.00009 -0.00002 0.00000 -0.00388 -0.00388 -0.00396 D65 -2.89342 -0.00003 0.00000 -0.00230 -0.00231 -2.89573 D66 2.89173 -0.00001 0.00000 -0.00036 -0.00035 2.89138 D67 -0.00160 -0.00001 0.00000 0.00122 0.00122 -0.00038 D68 -0.01750 0.00002 0.00000 0.03618 0.03617 0.01867 D69 2.07794 0.00003 0.00000 0.03923 0.03922 2.11716 D70 -2.18615 0.00003 0.00000 0.03759 0.03761 -2.14854 D71 -2.11598 0.00001 0.00000 0.03866 0.03866 -2.07732 D72 -0.02055 0.00002 0.00000 0.04172 0.04172 0.02117 D73 1.99855 0.00002 0.00000 0.04008 0.04011 2.03865 D74 2.14929 0.00001 0.00000 0.03699 0.03696 2.18625 D75 -2.03846 0.00002 0.00000 0.04004 0.04002 -1.99845 D76 -0.01937 0.00002 0.00000 0.03841 0.03841 0.01904 D77 2.38184 -0.00024 0.00000 0.00277 0.00277 2.38462 D78 -1.77525 -0.00043 0.00000 -0.00051 -0.00051 -1.77576 D79 0.30233 0.00030 0.00000 0.00730 0.00730 0.30963 D80 -2.38269 0.00014 0.00000 0.00772 0.00772 -2.37497 D81 1.77439 0.00033 0.00000 0.00914 0.00915 1.78355 D82 -0.30395 -0.00032 0.00000 0.00205 0.00205 -0.30190 Item Value Threshold Converged? Maximum Force 0.001094 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.061470 0.001800 NO RMS Displacement 0.012682 0.001200 NO Predicted change in Energy=-1.749419D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721465 0.693288 -0.868770 2 6 0 1.116527 1.368860 0.361927 3 6 0 1.100244 -1.363811 0.354832 4 6 0 -0.712894 -0.690099 -0.870390 5 1 0 -0.390649 1.354357 -1.657694 6 1 0 -0.387457 -1.338022 -1.673076 7 6 0 0.790267 0.707022 1.530558 8 1 0 0.327047 1.247633 2.352142 9 6 0 0.783825 -0.704373 1.529119 10 1 0 0.316228 -1.243073 2.349363 11 1 0 0.961615 -2.442617 0.301989 12 1 0 0.979901 2.447888 0.309728 13 6 0 2.116017 -0.779016 -0.605363 14 1 0 3.110554 -1.138312 -0.307409 15 1 0 1.953961 -1.175841 -1.616501 16 6 0 2.114654 0.778621 -0.611699 17 1 0 3.115072 1.141227 -0.337665 18 1 0 1.932683 1.167798 -1.622624 19 6 0 -2.580307 -0.006831 0.171569 20 1 0 -2.882644 -0.011553 1.222401 21 1 0 -3.466841 -0.003212 -0.487386 22 8 0 -1.781078 1.139569 -0.085911 23 8 0 -1.780676 -1.148368 -0.099821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.312840 0.000000 3 C 3.007903 2.732728 0.000000 4 C 1.383415 3.017399 2.289656 0.000000 5 H 1.081135 2.520051 3.696141 2.214383 0.000000 6 H 2.210134 3.705458 2.515220 1.081674 2.692425 7 C 2.835895 1.382090 2.401410 3.158479 3.461005 8 H 3.432339 2.144511 3.377384 3.901409 4.074956 9 C 3.157408 2.402357 1.383449 2.828076 3.971591 10 H 3.896496 3.378250 2.146489 3.425153 4.827300 11 H 3.746643 3.815095 1.088960 2.692540 4.481739 12 H 2.713324 1.088896 3.813865 3.755689 2.635331 13 C 3.207548 2.558906 1.515174 2.842689 3.455728 14 H 4.284187 3.272624 2.128558 3.890578 4.505008 15 H 3.348231 3.330312 2.156460 2.811538 3.449753 16 C 2.849024 1.514129 2.559927 3.196731 2.775269 17 H 3.898941 2.129655 3.288510 4.276783 3.752063 18 H 2.799635 2.155221 3.318482 3.319144 2.331073 19 C 2.242267 3.949094 3.927013 2.244942 3.161272 20 H 3.088768 4.317328 4.294726 3.089986 4.046072 21 H 2.857911 4.859133 4.839301 2.864042 3.560278 22 O 1.390976 2.940960 3.842289 2.259228 2.109486 23 O 2.259404 3.865674 2.924522 1.394255 3.259261 6 7 8 9 10 6 H 0.000000 7 C 3.979009 0.000000 8 H 4.837201 1.087121 0.000000 9 C 3.468064 1.411410 2.167104 0.000000 10 H 4.084630 2.167493 2.490731 1.087035 0.000000 11 H 2.634579 3.385110 4.268929 2.135170 2.459100 12 H 4.487126 2.134714 2.457292 3.385574 4.268931 13 C 2.778468 2.920288 4.006814 2.517205 3.490701 14 H 3.760454 3.488140 4.529223 2.995798 3.857159 15 H 2.347710 3.847511 4.926480 3.389163 4.291244 16 C 3.444889 2.519602 3.492830 2.924633 4.011168 17 H 4.494186 3.013887 3.875496 3.510817 4.553958 18 H 3.415367 3.385260 4.287564 3.841663 4.919543 19 C 3.159648 3.703675 3.844644 3.694169 3.828967 20 H 4.045895 3.755207 3.628219 3.743937 3.608249 21 H 3.559521 4.764400 4.901134 4.756688 4.888355 22 O 3.255723 3.067880 3.224899 3.547840 4.000779 23 O 2.110014 3.565159 4.024356 3.070381 3.225597 11 12 13 14 15 11 H 0.000000 12 H 4.890546 0.000000 13 C 2.218896 3.541336 0.000000 14 H 2.586603 4.216797 1.098624 0.000000 15 H 2.504012 4.217887 1.098241 1.747238 0.000000 16 C 3.541285 2.218816 1.557651 2.181524 2.203491 17 H 4.229713 2.585621 2.181079 2.279744 2.890053 18 H 4.205021 2.506074 2.204204 2.904362 2.343744 19 C 4.300613 4.326641 4.822380 5.821990 5.012321 20 H 4.640642 4.669162 5.377390 6.287156 5.727799 21 H 5.117132 5.139728 5.637739 6.677049 5.659953 22 O 4.528233 3.080785 4.374717 5.400544 4.653424 23 O 3.058871 4.552096 3.946671 4.895644 4.030954 16 17 18 19 20 16 C 0.000000 17 H 1.098824 0.000000 18 H 1.098426 1.746387 0.000000 19 C 4.824220 5.832212 4.996594 0.000000 20 H 5.381568 6.303594 5.715978 1.093471 0.000000 21 H 5.637358 6.682346 5.640469 1.104617 1.806856 22 O 3.947590 4.902619 4.019242 1.421019 2.061603 23 O 4.375946 5.409914 4.633852 1.419918 2.062753 21 22 23 21 H 0.000000 22 O 2.075796 0.000000 23 O 2.074788 2.287980 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 -0.758604 0.688758 -0.893368 2 6 0 1.116234 1.368094 0.278261 3 6 0 1.090696 -1.364465 0.294846 4 6 0 -0.754668 -0.694616 -0.883483 5 1 0 -0.448411 1.342000 -1.697052 6 1 0 -0.454588 -1.350408 -1.689652 7 6 0 0.821508 0.717254 1.461358 8 1 0 0.383890 1.266388 2.291283 9 6 0 0.810349 -0.694071 1.472092 10 1 0 0.364739 -1.224200 2.309970 11 1 0 0.947030 -2.443177 0.255170 12 1 0 0.981742 2.447125 0.220844 13 6 0 2.080382 -0.791368 -0.699053 14 1 0 3.081876 -1.151687 -0.426740 15 1 0 1.888014 -1.196089 -1.701715 16 6 0 2.084000 0.766156 -0.718577 17 1 0 3.093079 1.127488 -0.476473 18 1 0 1.874337 1.147478 -1.727128 19 6 0 -2.589084 0.004013 0.205828 20 1 0 -2.861104 0.009189 1.264911 21 1 0 -3.494176 0.005255 -0.427405 22 8 0 -1.793791 1.145362 -0.084223 23 8 0 -1.801373 -1.142599 -0.078706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536841 0.9985773 0.9269968 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 649.1098179207 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005352 0.000175 0.002181 Ang= 0.66 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=164757868. 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) = -500.490575569 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 0.000924688 -0.000027929 0.000172807 2 6 -0.000272808 0.000137374 -0.000232907 3 6 0.000256110 0.000094207 0.000233023 4 6 -0.000525254 -0.000076298 -0.000514073 5 1 -0.000072912 -0.000051102 -0.000114381 6 1 0.000104500 -0.000037154 0.000089073 7 6 0.000094243 -0.000047011 0.000232710 8 1 0.000021832 0.000006321 0.000002720 9 6 -0.000085636 -0.000085123 -0.000205764 10 1 -0.000066472 0.000011967 -0.000030031 11 1 -0.000085952 0.000018518 -0.000048908 12 1 0.000114440 0.000023302 0.000072416 13 6 -0.000234543 -0.000046313 -0.000013423 14 1 0.000019680 0.000002416 -0.000005789 15 1 -0.000005686 0.000001172 -0.000012734 16 6 0.000197714 -0.000049956 -0.000014756 17 1 -0.000031606 0.000011107 0.000007698 18 1 -0.000001207 -0.000013724 0.000019327 19 6 -0.000121539 0.000125159 0.000250828 20 1 -0.000028302 -0.000075163 0.000046691 21 1 0.000079257 0.000053485 -0.000036738 22 8 -0.000690471 -0.000009980 0.000003930 23 8 0.000409925 0.000034727 0.000098280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924688 RMS 0.000200584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568873 RMS 0.000072354 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00005 0.00083 0.00285 0.00422 Eigenvalues --- 0.01344 0.01442 0.01500 0.01601 0.02302 Eigenvalues --- 0.02371 0.02529 0.02834 0.03216 0.03503 Eigenvalues --- 0.03608 0.04080 0.04362 0.04646 0.05187 Eigenvalues --- 0.05190 0.05473 0.07200 0.07201 0.07503 Eigenvalues --- 0.07547 0.07938 0.08524 0.09187 0.09434 Eigenvalues --- 0.09534 0.10068 0.10656 0.10957 0.11803 Eigenvalues --- 0.11868 0.12627 0.14563 0.18597 0.18977 Eigenvalues --- 0.23107 0.25510 0.25734 0.25891 0.28656 Eigenvalues --- 0.29132 0.29884 0.30411 0.31511 0.31910 Eigenvalues --- 0.31949 0.32734 0.33957 0.35266 0.35273 Eigenvalues --- 0.35973 0.36064 0.37215 0.38793 0.39076 Eigenvalues --- 0.41530 0.41574 0.43840 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D63 1 0.56238 0.56099 -0.17547 0.17460 -0.15412 D21 R2 D27 D50 D13 1 0.15381 -0.12383 0.11816 -0.11726 -0.11215 RFO step: Lambda0=5.519164615D-09 Lambda=-3.06844031D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01943951 RMS(Int)= 0.00024776 Iteration 2 RMS(Cart)= 0.00030139 RMS(Int)= 0.00007477 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37063 0.00000 0.00000 -0.03374 -0.03375 4.33689 R2 2.61428 -0.00002 0.00000 -0.00003 -0.00004 2.61423 R3 2.04305 0.00003 0.00000 0.00089 0.00089 2.04394 R4 2.62856 0.00057 0.00000 0.00660 0.00660 2.63516 R5 2.61177 0.00015 0.00000 0.00296 0.00293 2.61470 R6 2.05771 0.00001 0.00000 0.00036 0.00036 2.05807 R7 2.86129 0.00009 0.00000 0.00147 0.00150 2.86279 R8 4.32682 -0.00006 0.00000 0.03318 0.03317 4.35999 R9 2.61434 -0.00014 0.00000 -0.00301 -0.00304 2.61130 R10 2.05784 -0.00001 0.00000 -0.00037 -0.00037 2.05746 R11 2.86326 -0.00009 0.00000 -0.00164 -0.00160 2.86166 R12 2.04407 -0.00001 0.00000 -0.00090 -0.00090 2.04317 R13 2.63476 -0.00012 0.00000 -0.00378 -0.00377 2.63099 R14 2.05436 0.00000 0.00000 -0.00028 -0.00028 2.05408 R15 2.66718 0.00002 0.00000 0.00019 0.00012 2.66730 R16 2.05420 0.00000 0.00000 0.00025 0.00025 2.05445 R17 2.07610 0.00002 0.00000 0.00062 0.00062 2.07672 R18 2.07538 0.00001 0.00000 -0.00055 -0.00055 2.07482 R19 2.94353 0.00003 0.00000 -0.00007 0.00003 2.94356 R20 2.07648 -0.00002 0.00000 -0.00062 -0.00062 2.07586 R21 2.07572 -0.00002 0.00000 0.00046 0.00046 2.07618 R22 2.06636 0.00005 0.00000 0.00025 0.00025 2.06661 R23 2.08742 -0.00004 0.00000 -0.00025 -0.00025 2.08717 R24 2.68534 -0.00006 0.00000 -0.00228 -0.00230 2.68303 R25 2.68326 0.00015 0.00000 0.00257 0.00256 2.68581 A1 1.86271 0.00003 0.00000 0.00918 0.00908 1.87179 A2 1.53731 0.00005 0.00000 0.00894 0.00905 1.54637 A3 1.78460 0.00008 0.00000 0.01026 0.01031 1.79491 A4 2.22521 -0.00005 0.00000 -0.00672 -0.00696 2.21825 A5 1.90309 -0.00010 0.00000 -0.00474 -0.00475 1.89834 A6 2.03489 0.00007 0.00000 -0.00315 -0.00335 2.03154 A7 1.69356 -0.00002 0.00000 0.00449 0.00455 1.69812 A8 1.73577 0.00008 0.00000 0.00668 0.00671 1.74248 A9 1.63869 -0.00001 0.00000 -0.00270 -0.00281 1.63588 A10 2.07767 0.00000 0.00000 -0.00253 -0.00258 2.07508 A11 2.10907 -0.00004 0.00000 0.00276 0.00267 2.11174 A12 2.02436 0.00002 0.00000 -0.00360 -0.00348 2.02088 A13 1.70403 0.00000 0.00000 -0.00547 -0.00541 1.69862 A14 1.73627 -0.00005 0.00000 -0.00606 -0.00604 1.73023 A15 1.64908 -0.00001 0.00000 0.00260 0.00249 1.65157 A16 2.07635 -0.00001 0.00000 0.00253 0.00247 2.07882 A17 2.10281 0.00004 0.00000 -0.00249 -0.00258 2.10023 A18 2.02300 0.00000 0.00000 0.00376 0.00387 2.02687 A19 1.87393 -0.00002 0.00000 -0.00921 -0.00931 1.86462 A20 2.21645 0.00004 0.00000 0.00796 0.00772 2.22417 A21 1.90000 0.00003 0.00000 0.00434 0.00430 1.90430 A22 1.55339 -0.00003 0.00000 -0.00780 -0.00768 1.54571 A23 1.78647 -0.00013 0.00000 -0.01241 -0.01236 1.77411 A24 2.03048 0.00001 0.00000 0.00366 0.00345 2.03392 A25 2.09610 0.00001 0.00000 -0.00097 -0.00095 2.09515 A26 2.07040 -0.00005 0.00000 -0.00145 -0.00154 2.06886 A27 2.08991 0.00003 0.00000 0.00047 0.00049 2.09040 A28 2.06744 0.00006 0.00000 0.00145 0.00137 2.06881 A29 2.09746 -0.00002 0.00000 0.00062 0.00065 2.09811 A30 2.09065 -0.00003 0.00000 -0.00061 -0.00058 2.09007 A31 1.88472 -0.00002 0.00000 -0.00340 -0.00332 1.88140 A32 1.92312 0.00000 0.00000 0.00318 0.00327 1.92639 A33 1.96920 0.00004 0.00000 0.00089 0.00061 1.96981 A34 1.83911 0.00001 0.00000 0.00050 0.00046 1.83957 A35 1.90597 -0.00002 0.00000 -0.00135 -0.00127 1.90471 A36 1.93633 -0.00001 0.00000 -0.00002 0.00006 1.93639 A37 1.96902 -0.00004 0.00000 -0.00121 -0.00150 1.96752 A38 1.88722 0.00001 0.00000 0.00346 0.00355 1.89077 A39 1.92248 0.00000 0.00000 -0.00309 -0.00300 1.91948 A40 1.90517 0.00003 0.00000 0.00158 0.00167 1.90684 A41 1.93712 0.00001 0.00000 -0.00001 0.00007 1.93719 A42 1.83738 0.00000 0.00000 -0.00052 -0.00056 1.83682 A43 1.92985 0.00003 0.00000 0.00077 0.00077 1.93063 A44 1.91041 0.00009 0.00000 0.00367 0.00367 1.91408 A45 1.91337 0.00003 0.00000 -0.00212 -0.00212 1.91126 A46 1.91841 -0.00005 0.00000 -0.00118 -0.00118 1.91724 A47 1.91834 -0.00002 0.00000 -0.00082 -0.00081 1.91752 A48 1.87257 -0.00008 0.00000 -0.00034 -0.00037 1.87220 A49 1.84584 0.00002 0.00000 0.00245 0.00245 1.84829 A50 1.84697 0.00016 0.00000 -0.00097 -0.00096 1.84601 D1 -1.00238 0.00001 0.00000 -0.01678 -0.01688 -1.01926 D2 -3.11581 0.00000 0.00000 -0.01698 -0.01710 -3.13291 D3 1.12246 -0.00004 0.00000 -0.01377 -0.01398 1.10848 D4 3.03376 0.00004 0.00000 -0.01466 -0.01467 3.01909 D5 0.92032 0.00003 0.00000 -0.01487 -0.01489 0.90543 D6 -1.12459 -0.00001 0.00000 -0.01166 -0.01177 -1.13636 D7 0.99505 -0.00006 0.00000 -0.01419 -0.01418 0.98087 D8 -1.11839 -0.00007 0.00000 -0.01440 -0.01440 -1.13279 D9 3.11989 -0.00010 0.00000 -0.01119 -0.01128 3.10861 D10 0.00696 0.00002 0.00000 0.01950 0.01950 0.02646 D11 -1.77828 0.00005 0.00000 0.03385 0.03397 -1.74431 D12 1.92872 -0.00012 0.00000 0.00279 0.00281 1.93153 D13 1.76534 0.00010 0.00000 0.03613 0.03601 1.80134 D14 -0.01990 0.00013 0.00000 0.05048 0.05048 0.03058 D15 -2.59609 -0.00004 0.00000 0.01942 0.01931 -2.57677 D16 -1.90871 -0.00004 0.00000 0.00547 0.00546 -1.90325 D17 2.58924 -0.00001 0.00000 0.01982 0.01994 2.60917 D18 0.01305 -0.00018 0.00000 -0.01123 -0.01123 0.00183 D19 -2.16760 0.00013 0.00000 -0.00372 -0.00365 -2.17125 D20 -0.20001 0.00017 0.00000 0.00958 0.00955 -0.19046 D21 2.47435 0.00001 0.00000 -0.01847 -0.01849 2.45586 D22 -1.74328 -0.00003 0.00000 0.00313 0.00308 -1.74020 D23 1.15117 -0.00007 0.00000 -0.00567 -0.00571 1.14546 D24 0.08825 0.00004 0.00000 0.01301 0.01301 0.10126 D25 2.98269 0.00001 0.00000 0.00421 0.00422 2.98692 D26 2.81522 0.00000 0.00000 0.00293 0.00298 2.81820 D27 -0.57352 -0.00003 0.00000 -0.00587 -0.00581 -0.57933 D28 -1.22056 0.00005 0.00000 -0.03283 -0.03281 -1.25338 D29 2.95386 0.00004 0.00000 -0.03642 -0.03640 2.91746 D30 0.95467 0.00003 0.00000 -0.03609 -0.03611 0.91857 D31 0.53483 0.00001 0.00000 -0.02872 -0.02871 0.50613 D32 -1.57392 -0.00001 0.00000 -0.03231 -0.03229 -1.60622 D33 2.71007 -0.00001 0.00000 -0.03198 -0.03200 2.67807 D34 -3.00935 -0.00004 0.00000 -0.03833 -0.03831 -3.04766 D35 1.16508 -0.00005 0.00000 -0.04192 -0.04189 1.12318 D36 -0.83412 -0.00005 0.00000 -0.04159 -0.04160 -0.87572 D37 0.99040 0.00000 0.00000 -0.01646 -0.01635 0.97405 D38 -3.04671 0.00004 0.00000 -0.01304 -0.01304 -3.05975 D39 -1.00866 0.00003 0.00000 -0.01226 -0.01228 -1.02094 D40 3.10544 -0.00002 0.00000 -0.01689 -0.01676 3.08868 D41 -0.93167 0.00001 0.00000 -0.01347 -0.01345 -0.94512 D42 1.10638 0.00000 0.00000 -0.01269 -0.01269 1.09369 D43 -1.13181 -0.00004 0.00000 -0.01349 -0.01327 -1.14508 D44 1.11427 0.00000 0.00000 -0.01007 -0.00996 1.10430 D45 -3.13086 -0.00001 0.00000 -0.00929 -0.00920 -3.14007 D46 -1.15324 -0.00005 0.00000 -0.00613 -0.00609 -1.15933 D47 1.73752 -0.00004 0.00000 0.00030 0.00034 1.73786 D48 -2.99136 0.00001 0.00000 0.00363 0.00362 -2.98773 D49 -0.10060 0.00002 0.00000 0.01006 0.01005 -0.09054 D50 0.58884 -0.00006 0.00000 -0.00704 -0.00709 0.58174 D51 -2.80359 -0.00004 0.00000 -0.00061 -0.00066 -2.80425 D52 -2.96860 0.00002 0.00000 -0.03650 -0.03652 -3.00512 D53 -0.96839 0.00002 0.00000 -0.03611 -0.03610 -1.00449 D54 1.20642 0.00004 0.00000 -0.03305 -0.03305 1.17337 D55 1.54163 0.00002 0.00000 -0.03115 -0.03117 1.51046 D56 -2.74135 0.00002 0.00000 -0.03077 -0.03075 -2.77210 D57 -0.56653 0.00004 0.00000 -0.02770 -0.02770 -0.59424 D58 -1.17415 -0.00004 0.00000 -0.04128 -0.04130 -1.21545 D59 0.82606 -0.00004 0.00000 -0.04089 -0.04088 0.78518 D60 3.00088 -0.00003 0.00000 -0.03782 -0.03784 2.96304 D61 0.17962 0.00011 0.00000 0.00761 0.00764 0.18726 D62 2.15951 0.00005 0.00000 -0.00688 -0.00693 2.15258 D63 -2.46419 -0.00005 0.00000 -0.02126 -0.02123 -2.48541 D64 -0.00396 0.00006 0.00000 0.02339 0.02339 0.01943 D65 -2.89573 0.00005 0.00000 0.01681 0.01681 -2.87892 D66 2.89138 0.00003 0.00000 0.01442 0.01442 2.90580 D67 -0.00038 0.00002 0.00000 0.00784 0.00784 0.00746 D68 0.01867 -0.00003 0.00000 0.04164 0.04163 0.06031 D69 2.11716 -0.00003 0.00000 0.04632 0.04630 2.16346 D70 -2.14854 -0.00001 0.00000 0.04663 0.04665 -2.10189 D71 -2.07732 -0.00002 0.00000 0.04628 0.04630 -2.03102 D72 0.02117 -0.00002 0.00000 0.05096 0.05096 0.07213 D73 2.03865 0.00000 0.00000 0.05127 0.05131 2.08997 D74 2.18625 -0.00001 0.00000 0.04649 0.04646 2.23271 D75 -1.99845 -0.00001 0.00000 0.05117 0.05113 -1.94732 D76 0.01904 0.00001 0.00000 0.05147 0.05147 0.07051 D77 2.38462 -0.00009 0.00000 -0.00544 -0.00544 2.37917 D78 -1.77576 -0.00003 0.00000 -0.00287 -0.00287 -1.77864 D79 0.30963 -0.00013 0.00000 -0.00473 -0.00473 0.30490 D80 -2.37497 -0.00009 0.00000 -0.00455 -0.00454 -2.37951 D81 1.78355 -0.00013 0.00000 -0.00361 -0.00362 1.77993 D82 -0.30190 -0.00001 0.00000 -0.00152 -0.00153 -0.30343 Item Value Threshold Converged? Maximum Force 0.000569 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.088775 0.001800 NO RMS Displacement 0.019437 0.001200 NO Predicted change in Energy=-1.625541D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716921 0.708525 -0.856064 2 6 0 1.116680 1.364756 0.358106 3 6 0 1.099896 -1.367853 0.357848 4 6 0 -0.715900 -0.674558 -0.885309 5 1 0 -0.401178 1.377959 -1.644759 6 1 0 -0.376463 -1.314714 -1.687786 7 6 0 0.795973 0.704833 1.531183 8 1 0 0.339706 1.248728 2.354290 9 6 0 0.775764 -0.706490 1.527041 10 1 0 0.297761 -1.241609 2.343800 11 1 0 0.948761 -2.444467 0.298992 12 1 0 0.993274 2.445838 0.311856 13 6 0 2.126819 -0.785679 -0.590673 14 1 0 3.118898 -1.123927 -0.260431 15 1 0 1.996820 -1.203044 -1.597846 16 6 0 2.103935 0.771421 -0.625905 17 1 0 3.104911 1.153967 -0.384243 18 1 0 1.891052 1.139110 -1.639098 19 6 0 -2.579072 -0.010538 0.173724 20 1 0 -2.880106 -0.037067 1.224745 21 1 0 -3.465829 0.003580 -0.484568 22 8 0 -1.782161 1.139761 -0.066229 23 8 0 -1.778034 -1.147398 -0.119359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.294981 0.000000 3 C 3.014257 2.732660 0.000000 4 C 1.383392 3.010520 2.307209 0.000000 5 H 1.081608 2.513074 3.715258 2.211027 0.000000 6 H 2.213858 3.687100 2.523306 1.081197 2.693130 7 C 2.826271 1.383641 2.401064 3.166688 3.460185 8 H 3.422667 2.145205 3.377894 3.912587 4.069153 9 C 3.147945 2.402642 1.381838 2.836462 3.973718 10 H 3.882232 3.377387 2.145546 3.431647 4.822785 11 H 3.748333 3.813380 1.088762 2.703006 4.495714 12 H 2.703157 1.089086 3.815459 3.753845 2.629298 13 C 3.223341 2.558307 1.514328 2.860107 3.490444 14 H 4.292571 3.253461 2.125592 3.911277 4.535057 15 H 3.401282 3.345742 2.157863 2.854095 3.523375 16 C 2.830928 1.514924 2.559757 3.179562 2.771560 17 H 3.876523 2.132739 3.306110 4.265345 3.732524 18 H 2.756822 2.153925 3.301300 3.264015 2.304648 19 C 2.246135 3.947660 3.925686 2.243632 3.158802 20 H 3.092741 4.323248 4.285198 3.089095 4.047399 21 H 2.862072 4.854101 4.841109 2.860519 3.553456 22 O 1.394468 2.938361 3.843725 2.258220 2.110832 23 O 2.261226 3.862416 2.925544 1.392259 3.255765 6 7 8 9 10 6 H 0.000000 7 C 3.976799 0.000000 8 H 4.839680 1.086972 0.000000 9 C 3.468814 1.411473 2.167340 0.000000 10 H 4.088228 2.167301 2.490712 1.087168 0.000000 11 H 2.641940 3.385221 4.270232 2.135087 2.460062 12 H 4.473980 2.134663 2.455964 3.385433 4.267294 13 C 2.783873 2.914627 4.000674 2.513232 3.487758 14 H 3.780382 3.456910 4.493347 2.976507 3.841183 15 H 2.377610 3.856533 4.937265 3.391528 4.292419 16 C 3.410560 2.523535 3.495982 2.929750 4.016678 17 H 4.462462 3.033443 3.892930 3.541078 4.589237 18 H 3.341444 3.382082 4.285538 3.830736 4.906106 19 C 3.165056 3.707476 3.854852 3.683849 3.808009 20 H 4.047647 3.762695 3.646413 3.728927 3.577995 21 H 3.567886 4.766336 4.908320 4.747829 4.869782 22 O 3.260349 3.063929 3.220730 3.534138 3.975580 23 O 2.110062 3.574990 4.042917 3.070328 3.222569 11 12 13 14 15 11 H 0.000000 12 H 4.890524 0.000000 13 C 2.220563 3.541495 0.000000 14 H 2.601207 4.193926 1.098951 0.000000 15 H 2.497509 4.238916 1.097948 1.747569 0.000000 16 C 3.540028 2.217349 1.557667 2.180841 2.203328 17 H 4.250238 2.571478 2.182088 2.281299 2.873360 18 H 4.181642 2.513915 2.204449 2.920559 2.344904 19 C 4.287809 4.337571 4.830171 5.821941 5.049685 20 H 4.616580 4.690550 5.378239 6.274956 5.754209 21 H 5.108376 5.146117 5.649062 6.684321 5.704021 22 O 4.520841 3.090603 4.388905 5.402072 4.702688 23 O 3.048412 4.558227 3.949791 4.899021 4.054447 16 17 18 19 20 16 C 0.000000 17 H 1.098497 0.000000 18 H 1.098669 1.745948 0.000000 19 C 4.814709 5.828813 4.958833 0.000000 20 H 5.377660 6.310930 5.687613 1.093604 0.000000 21 H 5.624218 6.671438 5.596298 1.104484 1.807339 22 O 3.943432 4.897429 3.995800 1.419800 2.063255 23 O 4.359832 5.404590 4.582567 1.421270 2.062525 21 22 23 21 H 0.000000 22 O 2.073802 0.000000 23 O 2.075278 2.287779 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 -0.755558 0.700702 -0.881892 2 6 0 1.111718 1.367566 0.273751 3 6 0 1.094393 -1.364914 0.299909 4 6 0 -0.755637 -0.682596 -0.898023 5 1 0 -0.462075 1.362479 -1.685506 6 1 0 -0.439116 -1.330492 -1.703647 7 6 0 0.824124 0.718948 1.461625 8 1 0 0.391383 1.270838 2.292083 9 6 0 0.803528 -0.692341 1.471455 10 1 0 0.348668 -1.219467 2.306425 11 1 0 0.941445 -2.441967 0.255568 12 1 0 0.987268 2.448218 0.220741 13 6 0 2.094244 -0.792241 -0.682705 14 1 0 3.095185 -1.127803 -0.377402 15 1 0 1.935782 -1.219079 -1.681799 16 6 0 2.070683 0.764466 -0.732058 17 1 0 3.078157 1.148821 -0.522391 18 1 0 1.829354 1.122628 -1.742283 19 6 0 -2.588038 -0.007695 0.206829 20 1 0 -2.859287 -0.024115 1.266133 21 1 0 -3.493023 0.000591 -0.426274 22 8 0 -1.797992 1.139905 -0.066433 23 8 0 -1.795818 -1.147656 -0.097942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537344 0.9990609 0.9275202 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 649.1553833894 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000790 0.000245 -0.001137 Ang= -0.16 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=164757868. 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) = -500.490539421 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 -0.001409181 -0.000020136 -0.000116160 2 6 0.000163813 -0.000019952 0.000459331 3 6 -0.000078526 -0.000143075 -0.000439495 4 6 0.000786397 -0.000023820 0.000516551 5 1 0.000206151 0.000061619 0.000164058 6 1 -0.000236099 0.000060027 -0.000133726 7 6 0.000042024 0.000121135 -0.000518102 8 1 0.000028067 0.000029801 0.000043902 9 6 -0.000122435 0.000140151 0.000484505 10 1 0.000014277 0.000026987 -0.000018470 11 1 0.000166019 -0.000046539 0.000093176 12 1 -0.000194694 -0.000044106 -0.000095921 13 6 0.000256940 0.000090075 0.000034786 14 1 0.000014034 0.000004405 -0.000158120 15 1 -0.000155120 0.000031270 -0.000030401 16 6 -0.000211516 -0.000144201 -0.000035983 17 1 0.000034369 -0.000067849 0.000185537 18 1 0.000153533 -0.000004699 -0.000013067 19 6 0.000189175 -0.000347732 -0.000288835 20 1 0.000053922 0.000148815 -0.000034655 21 1 -0.000095169 -0.000130685 0.000064131 22 8 0.000842541 0.000148159 -0.000081822 23 8 -0.000448521 0.000130349 -0.000081221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001409181 RMS 0.000286351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000714398 RMS 0.000101777 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 -0.00005 0.00079 0.00327 0.00468 Eigenvalues --- 0.01345 0.01442 0.01500 0.01601 0.02302 Eigenvalues --- 0.02375 0.02529 0.02834 0.03217 0.03517 Eigenvalues --- 0.03611 0.04080 0.04362 0.04647 0.05187 Eigenvalues --- 0.05190 0.05474 0.07199 0.07201 0.07503 Eigenvalues --- 0.07547 0.07938 0.08524 0.09186 0.09446 Eigenvalues --- 0.09537 0.10069 0.10656 0.10961 0.11801 Eigenvalues --- 0.11866 0.12631 0.14563 0.18589 0.18977 Eigenvalues --- 0.23110 0.25508 0.25738 0.25882 0.28652 Eigenvalues --- 0.29159 0.29884 0.30411 0.31511 0.31909 Eigenvalues --- 0.31950 0.32735 0.33957 0.35266 0.35273 Eigenvalues --- 0.35973 0.36064 0.37229 0.38793 0.39078 Eigenvalues --- 0.41545 0.41573 0.43839 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D21 1 -0.56214 -0.56108 -0.17553 0.17477 -0.15361 D63 R2 D27 D50 D31 1 0.15347 0.12382 -0.11844 0.11703 0.11264 RFO step: Lambda0=8.244634753D-08 Lambda=-1.51123265D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08238458 RMS(Int)= 0.00558824 Iteration 2 RMS(Cart)= 0.00612527 RMS(Int)= 0.00114663 Iteration 3 RMS(Cart)= 0.00003478 RMS(Int)= 0.00114615 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33689 0.00007 0.00000 -0.07007 -0.07026 4.26663 R2 2.61423 0.00002 0.00000 -0.00085 -0.00189 2.61235 R3 2.04394 -0.00002 0.00000 0.00072 0.00072 2.04467 R4 2.63516 -0.00071 0.00000 0.00783 0.00727 2.64243 R5 2.61470 -0.00037 0.00000 0.00353 0.00381 2.61851 R6 2.05807 -0.00002 0.00000 -0.00025 -0.00025 2.05783 R7 2.86279 0.00003 0.00000 0.00145 0.00138 2.86417 R8 4.35999 0.00003 0.00000 0.08602 0.08596 4.44595 R9 2.61130 0.00039 0.00000 -0.00359 -0.00325 2.60804 R10 2.05746 0.00002 0.00000 0.00025 0.00025 2.05771 R11 2.86166 0.00006 0.00000 -0.00184 -0.00193 2.85974 R12 2.04317 -0.00001 0.00000 -0.00166 -0.00166 2.04150 R13 2.63099 0.00006 0.00000 -0.01421 -0.01407 2.61692 R14 2.05408 0.00004 0.00000 -0.00008 -0.00008 2.05400 R15 2.66730 0.00000 0.00000 0.00009 0.00073 2.66802 R16 2.05445 -0.00003 0.00000 0.00063 0.00063 2.05508 R17 2.07672 -0.00004 0.00000 0.00008 0.00008 2.07680 R18 2.07482 0.00003 0.00000 0.00170 0.00170 2.07652 R19 2.94356 -0.00015 0.00000 0.00113 0.00091 2.94448 R20 2.07586 0.00005 0.00000 -0.00015 -0.00015 2.07570 R21 2.07618 -0.00002 0.00000 -0.00160 -0.00160 2.07458 R22 2.06661 -0.00005 0.00000 0.00200 0.00200 2.06861 R23 2.08717 0.00004 0.00000 -0.00226 -0.00226 2.08491 R24 2.68303 0.00017 0.00000 -0.00452 -0.00427 2.67876 R25 2.68581 -0.00029 0.00000 0.00921 0.00997 2.69578 A1 1.87179 -0.00006 0.00000 0.02128 0.01929 1.89109 A2 1.54637 -0.00004 0.00000 0.03447 0.03534 1.58171 A3 1.79491 -0.00013 0.00000 -0.01018 -0.00844 1.78648 A4 2.21825 0.00001 0.00000 -0.01329 -0.01395 2.20430 A5 1.89834 0.00018 0.00000 0.00084 -0.00027 1.89806 A6 2.03154 -0.00007 0.00000 -0.01523 -0.01492 2.01662 A7 1.69812 0.00001 0.00000 0.02939 0.03004 1.72816 A8 1.74248 -0.00008 0.00000 -0.01740 -0.01693 1.72555 A9 1.63588 0.00003 0.00000 0.03341 0.03275 1.66863 A10 2.07508 0.00000 0.00000 0.00056 0.00065 2.07573 A11 2.11174 -0.00001 0.00000 -0.02203 -0.02441 2.08734 A12 2.02088 0.00003 0.00000 0.00224 0.00330 2.02418 A13 1.69862 -0.00007 0.00000 -0.01912 -0.01837 1.68025 A14 1.73023 0.00007 0.00000 0.01460 0.01500 1.74523 A15 1.65157 0.00005 0.00000 -0.03863 -0.03937 1.61220 A16 2.07882 0.00002 0.00000 -0.00002 0.00013 2.07895 A17 2.10023 -0.00003 0.00000 0.02341 0.02109 2.12132 A18 2.02687 -0.00001 0.00000 -0.00521 -0.00412 2.02276 A19 1.86462 0.00005 0.00000 -0.01982 -0.02219 1.84243 A20 2.22417 -0.00004 0.00000 0.01032 0.00945 2.23362 A21 1.90430 -0.00007 0.00000 0.00696 0.00650 1.91080 A22 1.54571 0.00004 0.00000 -0.04042 -0.03937 1.50635 A23 1.77411 0.00009 0.00000 0.03368 0.03550 1.80961 A24 2.03392 0.00001 0.00000 -0.00046 0.00015 2.03408 A25 2.09515 -0.00006 0.00000 0.00592 0.00648 2.10163 A26 2.06886 0.00012 0.00000 -0.00645 -0.00762 2.06124 A27 2.09040 -0.00005 0.00000 0.00139 0.00199 2.09239 A28 2.06881 -0.00013 0.00000 0.00735 0.00624 2.07505 A29 2.09811 0.00007 0.00000 -0.00614 -0.00560 2.09251 A30 2.09007 0.00005 0.00000 -0.00105 -0.00047 2.08960 A31 1.88140 0.00007 0.00000 0.01000 0.01173 1.89313 A32 1.92639 0.00001 0.00000 -0.00820 -0.00640 1.91999 A33 1.96981 -0.00009 0.00000 0.00241 -0.00328 1.96653 A34 1.83957 -0.00001 0.00000 -0.00607 -0.00692 1.83264 A35 1.90471 0.00000 0.00000 0.00007 0.00196 1.90666 A36 1.93639 0.00003 0.00000 0.00160 0.00307 1.93946 A37 1.96752 0.00013 0.00000 0.00397 -0.00192 1.96560 A38 1.89077 -0.00005 0.00000 -0.01246 -0.01080 1.87997 A39 1.91948 0.00001 0.00000 0.00622 0.00820 1.92768 A40 1.90684 -0.00005 0.00000 -0.00140 0.00044 1.90729 A41 1.93719 -0.00008 0.00000 -0.00240 -0.00079 1.93640 A42 1.83682 0.00004 0.00000 0.00582 0.00494 1.84176 A43 1.93063 -0.00003 0.00000 -0.00379 -0.00384 1.92679 A44 1.91408 -0.00017 0.00000 0.00737 0.00779 1.92187 A45 1.91126 0.00002 0.00000 -0.00699 -0.00670 1.90456 A46 1.91724 0.00012 0.00000 -0.00276 -0.00216 1.91508 A47 1.91752 -0.00004 0.00000 -0.00136 -0.00066 1.91686 A48 1.87220 0.00011 0.00000 0.00787 0.00582 1.87802 A49 1.84829 -0.00009 0.00000 0.01635 0.01196 1.86025 A50 1.84601 -0.00015 0.00000 0.01190 0.00920 1.85522 D1 -1.01926 -0.00005 0.00000 0.08360 0.08419 -0.93507 D2 -3.13291 -0.00003 0.00000 0.07922 0.07964 -3.05327 D3 1.10848 -0.00005 0.00000 0.07212 0.07179 1.18027 D4 3.01909 -0.00003 0.00000 0.08018 0.08009 3.09918 D5 0.90543 -0.00001 0.00000 0.07579 0.07555 0.98097 D6 -1.13636 -0.00004 0.00000 0.06869 0.06770 -1.06866 D7 0.98087 0.00006 0.00000 0.08837 0.08763 1.06850 D8 -1.13279 0.00008 0.00000 0.08399 0.08308 -1.04971 D9 3.10861 0.00006 0.00000 0.07688 0.07523 -3.09935 D10 0.02646 -0.00004 0.00000 -0.09473 -0.09455 -0.06809 D11 -1.74431 -0.00012 0.00000 -0.02857 -0.02757 -1.77188 D12 1.93153 0.00007 0.00000 -0.06240 -0.06164 1.86989 D13 1.80134 -0.00014 0.00000 -0.03702 -0.03779 1.76356 D14 0.03058 -0.00022 0.00000 0.02913 0.02919 0.05977 D15 -2.57677 -0.00004 0.00000 -0.00470 -0.00488 -2.58165 D16 -1.90325 0.00007 0.00000 -0.09359 -0.09399 -1.99723 D17 2.60917 -0.00002 0.00000 -0.02744 -0.02701 2.58216 D18 0.00183 0.00017 0.00000 -0.06127 -0.06108 -0.05925 D19 -2.17125 -0.00007 0.00000 0.10134 0.10328 -2.06797 D20 -0.19046 -0.00014 0.00000 0.12091 0.12096 -0.06950 D21 2.45586 0.00006 0.00000 0.07114 0.07120 2.52706 D22 -1.74020 0.00002 0.00000 0.01558 0.01466 -1.72554 D23 1.14546 0.00007 0.00000 0.01951 0.01865 1.16411 D24 0.10126 -0.00007 0.00000 0.01313 0.01326 0.11452 D25 2.98692 -0.00002 0.00000 0.01706 0.01724 3.00416 D26 2.81820 -0.00002 0.00000 -0.03763 -0.03664 2.78155 D27 -0.57933 0.00003 0.00000 -0.03370 -0.03266 -0.61199 D28 -1.25338 0.00000 0.00000 0.10482 0.10573 -1.14765 D29 2.91746 0.00002 0.00000 0.11263 0.11372 3.03119 D30 0.91857 0.00000 0.00000 0.10928 0.10951 1.02808 D31 0.50613 0.00003 0.00000 0.15637 0.15613 0.66225 D32 -1.60622 0.00005 0.00000 0.16418 0.16412 -1.44209 D33 2.67807 0.00003 0.00000 0.16083 0.15991 2.83798 D34 -3.04766 0.00007 0.00000 0.10695 0.10729 -2.94037 D35 1.12318 0.00009 0.00000 0.11476 0.11529 1.23847 D36 -0.87572 0.00008 0.00000 0.11141 0.11108 -0.76463 D37 0.97405 -0.00001 0.00000 0.07941 0.07870 1.05275 D38 -3.05975 -0.00003 0.00000 0.07132 0.07156 -2.98819 D39 -1.02094 0.00000 0.00000 0.06459 0.06492 -0.95601 D40 3.08868 0.00001 0.00000 0.07792 0.07751 -3.11699 D41 -0.94512 0.00000 0.00000 0.06984 0.07037 -0.87475 D42 1.09369 0.00002 0.00000 0.06311 0.06373 1.15742 D43 -1.14508 0.00002 0.00000 0.06650 0.06693 -1.07816 D44 1.10430 0.00000 0.00000 0.05841 0.05978 1.16409 D45 -3.14007 0.00003 0.00000 0.05168 0.05315 -3.08692 D46 -1.15933 0.00001 0.00000 0.02439 0.02513 -1.13421 D47 1.73786 0.00001 0.00000 0.02502 0.02585 1.76370 D48 -2.98773 -0.00003 0.00000 0.01886 0.01862 -2.96911 D49 -0.09054 -0.00004 0.00000 0.01948 0.01934 -0.07120 D50 0.58174 0.00003 0.00000 -0.02761 -0.02858 0.55316 D51 -2.80425 0.00002 0.00000 -0.02698 -0.02786 -2.83211 D52 -3.00512 -0.00003 0.00000 0.11871 0.11766 -2.88745 D53 -1.00449 0.00000 0.00000 0.11276 0.11254 -0.89195 D54 1.17337 -0.00002 0.00000 0.11034 0.10926 1.28263 D55 1.51046 0.00002 0.00000 0.16019 0.16016 1.67062 D56 -2.77210 0.00005 0.00000 0.15424 0.15504 -2.61706 D57 -0.59424 0.00003 0.00000 0.15182 0.15176 -0.44248 D58 -1.21545 0.00007 0.00000 0.11410 0.11364 -1.10181 D59 0.78518 0.00010 0.00000 0.10815 0.10852 0.89370 D60 2.96304 0.00008 0.00000 0.10573 0.10523 3.06828 D61 0.18726 -0.00010 0.00000 -0.02523 -0.02508 0.16217 D62 2.15258 -0.00002 0.00000 -0.02935 -0.03086 2.12172 D63 -2.48541 0.00008 0.00000 -0.05831 -0.05772 -2.54313 D64 0.01943 -0.00003 0.00000 -0.02897 -0.02893 -0.00950 D65 -2.87892 -0.00002 0.00000 -0.02885 -0.02891 -2.90783 D66 2.90580 0.00001 0.00000 -0.02437 -0.02428 2.88152 D67 0.00746 0.00002 0.00000 -0.02425 -0.02426 -0.01681 D68 0.06031 -0.00002 0.00000 -0.19969 -0.19949 -0.13918 D69 2.16346 -0.00004 0.00000 -0.21385 -0.21405 1.94941 D70 -2.10189 -0.00007 0.00000 -0.20898 -0.20824 -2.31013 D71 -2.03102 -0.00005 0.00000 -0.21389 -0.21352 -2.24455 D72 0.07213 -0.00007 0.00000 -0.22804 -0.22808 -0.15595 D73 2.08997 -0.00010 0.00000 -0.22318 -0.22227 1.86770 D74 2.23271 -0.00005 0.00000 -0.20748 -0.20803 2.02468 D75 -1.94732 -0.00007 0.00000 -0.22163 -0.22259 -2.16991 D76 0.07051 -0.00010 0.00000 -0.21677 -0.21678 -0.14626 D77 2.37917 0.00011 0.00000 -0.13697 -0.13709 2.24208 D78 -1.77864 0.00003 0.00000 -0.13869 -0.13823 -1.91686 D79 0.30490 0.00011 0.00000 -0.13723 -0.13680 0.16810 D80 -2.37951 0.00014 0.00000 0.09097 0.09129 -2.28822 D81 1.77993 0.00020 0.00000 0.10104 0.10072 1.88065 D82 -0.30343 0.00001 0.00000 0.10047 0.10025 -0.20318 Item Value Threshold Converged? Maximum Force 0.000714 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.387301 0.001800 NO RMS Displacement 0.083864 0.001200 NO Predicted change in Energy=-1.504556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690438 0.663594 -0.913058 2 6 0 1.051336 1.352003 0.347886 3 6 0 1.149619 -1.377556 0.367298 4 6 0 -0.735339 -0.717581 -0.876304 5 1 0 -0.347493 1.271516 -1.739814 6 1 0 -0.395676 -1.414010 -1.629100 7 6 0 0.742214 0.689867 1.525199 8 1 0 0.244234 1.213957 2.336838 9 6 0 0.800716 -0.720769 1.529891 10 1 0 0.360262 -1.275992 2.354750 11 1 0 1.039919 -2.459731 0.316788 12 1 0 0.886636 2.426826 0.289132 13 6 0 2.103516 -0.762523 -0.633658 14 1 0 3.113322 -1.147676 -0.434317 15 1 0 1.861102 -1.111002 -1.647196 16 6 0 2.124753 0.793974 -0.565123 17 1 0 3.097842 1.126763 -0.179292 18 1 0 2.040920 1.232185 -1.568195 19 6 0 -2.564087 0.049341 0.186201 20 1 0 -2.771228 0.094807 1.260126 21 1 0 -3.506745 0.029501 -0.386728 22 8 0 -1.787851 1.167915 -0.208341 23 8 0 -1.802948 -1.124276 -0.093666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.257801 0.000000 3 C 3.031735 2.731396 0.000000 4 C 1.382394 2.995668 2.352696 0.000000 5 H 1.081991 2.514297 3.701195 2.202858 0.000000 6 H 2.217214 3.695016 2.524851 1.080317 2.688239 7 C 2.828123 1.385657 2.404360 3.151395 3.490857 8 H 3.426126 2.150907 3.378571 3.874878 4.119775 9 C 3.179309 2.399235 1.380117 2.854689 3.997318 10 H 3.942656 3.378083 2.140880 3.457148 4.874030 11 H 3.776482 3.811877 1.088893 2.758640 4.480706 12 H 2.653565 1.088955 3.814261 3.725095 2.640915 13 C 3.149295 2.557681 1.513307 2.849560 3.371697 14 H 4.240105 3.333470 2.133439 3.897759 4.419734 15 H 3.193511 3.271462 2.153009 2.736889 3.250056 16 C 2.839606 1.515653 2.556528 3.249886 2.778479 17 H 3.886387 2.125285 3.219618 4.310534 3.785038 18 H 2.865801 2.159860 3.369169 3.462357 2.394893 19 C 2.257485 3.846343 3.982517 2.249757 3.180650 20 H 3.062015 4.126102 4.282293 3.060907 4.032217 21 H 2.934397 4.802580 4.922407 2.911788 3.654356 22 O 1.398314 2.899010 3.929315 2.260322 2.104940 23 O 2.259549 3.804453 2.999049 1.384815 3.250841 6 7 8 9 10 6 H 0.000000 7 C 3.958623 0.000000 8 H 4.800454 1.086928 0.000000 9 C 3.448356 1.411857 2.168870 0.000000 10 H 4.057284 2.167636 2.492714 1.087504 0.000000 11 H 2.634567 3.386569 4.267282 2.133735 2.452848 12 H 4.480620 2.136760 2.465123 3.384408 4.272553 13 C 2.767905 2.936536 4.023338 2.525862 3.497595 14 H 3.716384 3.583074 4.635545 3.064068 3.921059 15 H 2.277101 3.815643 4.887967 3.372030 4.277303 16 C 3.515651 2.508325 3.483406 2.904584 3.990470 17 H 4.556548 2.940263 3.805469 3.407560 4.437223 18 H 3.597646 3.398504 4.298569 3.866558 4.950259 19 C 3.184136 3.624199 3.724008 3.704115 3.874393 20 H 4.033287 3.573323 3.391875 3.673788 3.589362 21 H 3.647734 4.705869 4.784411 4.773945 4.916682 22 O 3.259301 3.104017 3.257211 3.645444 4.142042 23 O 2.102836 3.519899 3.945331 3.094806 3.270664 11 12 13 14 15 11 H 0.000000 12 H 4.889038 0.000000 13 C 2.217002 3.536140 0.000000 14 H 2.566056 4.273005 1.098994 0.000000 15 H 2.520048 4.149117 1.098845 1.743696 0.000000 16 C 3.541360 2.220110 1.558151 2.182747 2.206656 17 H 4.164622 2.607492 2.182781 2.288744 2.948195 18 H 4.264435 2.491826 2.203665 2.845956 2.351404 19 C 4.393330 4.191720 4.808098 5.835312 4.928493 20 H 4.684057 4.445347 5.299487 6.248426 5.600445 21 H 5.231001 5.050322 5.671270 6.724084 5.630570 22 O 4.629456 2.997535 4.364656 5.425360 4.536367 23 O 3.167619 4.471098 3.960166 4.928114 3.979811 16 17 18 19 20 16 C 0.000000 17 H 1.098415 0.000000 18 H 1.097821 1.748499 0.000000 19 C 4.806681 5.775107 5.067851 0.000000 20 H 5.271717 6.130484 5.696472 1.094664 0.000000 21 H 5.685949 6.698327 5.798181 1.103289 1.804820 22 O 3.946593 4.885952 4.063597 1.417538 2.067604 23 O 4.396452 5.393723 4.743676 1.426546 2.063124 21 22 23 21 H 0.000000 22 O 2.069398 0.000000 23 O 2.078463 2.295107 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 -0.745179 0.697848 -0.879115 2 6 0 1.030886 1.349917 0.352982 3 6 0 1.173897 -1.374608 0.222470 4 6 0 -0.766369 -0.683921 -0.914850 5 1 0 -0.443045 1.354826 -1.683975 6 1 0 -0.443701 -1.333225 -1.715709 7 6 0 0.776446 0.620851 1.503533 8 1 0 0.300559 1.092102 2.359609 9 6 0 0.857858 -0.786761 1.430477 10 1 0 0.457373 -1.392788 2.239803 11 1 0 1.079889 -2.454397 0.118029 12 1 0 0.846779 2.423184 0.357936 13 6 0 2.079895 -0.690239 -0.777981 14 1 0 3.102498 -1.067061 -0.636292 15 1 0 1.805659 -0.988866 -1.799293 16 6 0 2.078520 0.860571 -0.626920 17 1 0 3.059767 1.190019 -0.259316 18 1 0 1.950417 1.349717 -1.601362 19 6 0 -2.566535 -0.007608 0.252801 20 1 0 -2.734349 -0.022858 1.334417 21 1 0 -3.529382 -0.014135 -0.285837 22 8 0 -1.823659 1.144171 -0.109077 23 8 0 -1.797462 -1.150773 -0.116972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9452992 0.9976837 0.9278442 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 648.7731545805 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999598 -0.027229 -0.001053 -0.007828 Ang= -3.25 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=164757868. 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) = -500.490301800 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 -0.002852808 0.000545128 -0.000659672 2 6 0.000305271 0.000313881 0.001100871 3 6 -0.000245023 -0.000751783 -0.001056962 4 6 0.002016129 -0.000578373 0.000223943 5 1 0.000267147 0.000152728 0.000295564 6 1 -0.000145978 0.000064214 -0.000148508 7 6 -0.000070006 -0.000017318 -0.001180390 8 1 -0.000037768 0.000028275 0.000062059 9 6 -0.000363886 0.000551030 0.001221798 10 1 -0.000043961 0.000073007 -0.000078155 11 1 0.000161303 -0.000081292 0.000214661 12 1 -0.000168882 -0.000046841 -0.000020959 13 6 0.000684708 0.000588223 -0.000155187 14 1 0.000025796 0.000339223 0.000183204 15 1 0.000077674 0.000068813 -0.000161985 16 6 -0.000494738 -0.000813468 -0.000332189 17 1 0.000178579 -0.000166750 0.000080618 18 1 -0.000135341 -0.000279570 -0.000076681 19 6 -0.000297165 -0.001681851 -0.000282196 20 1 -0.000076131 0.000334736 -0.000048412 21 1 -0.000186555 -0.000399791 0.000056802 22 8 0.002693208 0.000545101 0.000444049 23 8 -0.001291573 0.001212680 0.000317730 ------------------------------------------------------------------- Cartesian Forces: Max 0.002852808 RMS 0.000728957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001296802 RMS 0.000270220 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00061 0.00090 0.00326 0.00468 Eigenvalues --- 0.01345 0.01442 0.01500 0.01601 0.02301 Eigenvalues --- 0.02377 0.02529 0.02834 0.03216 0.03521 Eigenvalues --- 0.03611 0.04079 0.04362 0.04644 0.05184 Eigenvalues --- 0.05186 0.05470 0.07194 0.07201 0.07503 Eigenvalues --- 0.07547 0.07940 0.08523 0.09178 0.09491 Eigenvalues --- 0.09537 0.10089 0.10656 0.10967 0.11800 Eigenvalues --- 0.11867 0.12656 0.14556 0.18565 0.18975 Eigenvalues --- 0.23307 0.25502 0.25847 0.25959 0.28634 Eigenvalues --- 0.29520 0.29892 0.30410 0.31510 0.31908 Eigenvalues --- 0.32019 0.32735 0.33957 0.35267 0.35274 Eigenvalues --- 0.35974 0.36064 0.37358 0.38794 0.39096 Eigenvalues --- 0.41549 0.41636 0.43834 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D21 1 -0.56367 -0.55955 -0.17606 0.17356 -0.15504 D63 R2 D50 D27 D11 1 0.15182 0.12405 0.11850 -0.11678 -0.11446 RFO step: Lambda0=2.275074576D-08 Lambda=-4.20266616D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03943963 RMS(Int)= 0.00105326 Iteration 2 RMS(Cart)= 0.00137984 RMS(Int)= 0.00034071 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00034071 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26663 -0.00011 0.00000 0.06549 0.06542 4.33205 R2 2.61235 0.00027 0.00000 0.00230 0.00216 2.61451 R3 2.04467 -0.00005 0.00000 -0.00105 -0.00105 2.04361 R4 2.64243 -0.00130 0.00000 -0.00983 -0.01002 2.63241 R5 2.61851 -0.00076 0.00000 -0.00507 -0.00498 2.61353 R6 2.05783 -0.00002 0.00000 -0.00019 -0.00019 2.05764 R7 2.86417 0.00032 0.00000 -0.00137 -0.00140 2.86277 R8 4.44595 -0.00008 0.00000 -0.07855 -0.07856 4.36739 R9 2.60804 0.00100 0.00000 0.00508 0.00521 2.61325 R10 2.05771 0.00006 0.00000 0.00019 0.00019 2.05790 R11 2.85974 0.00048 0.00000 0.00283 0.00280 2.86254 R12 2.04150 0.00002 0.00000 0.00165 0.00165 2.04316 R13 2.61692 0.00066 0.00000 0.01299 0.01319 2.63011 R14 2.05400 0.00008 0.00000 0.00035 0.00035 2.05435 R15 2.66802 -0.00020 0.00000 -0.00126 -0.00104 2.66698 R16 2.05508 -0.00008 0.00000 -0.00074 -0.00074 2.05435 R17 2.07680 -0.00006 0.00000 -0.00061 -0.00061 2.07619 R18 2.07652 0.00011 0.00000 -0.00038 -0.00038 2.07613 R19 2.94448 -0.00072 0.00000 -0.00181 -0.00189 2.94259 R20 2.07570 0.00014 0.00000 0.00075 0.00075 2.07645 R21 2.07458 -0.00003 0.00000 0.00044 0.00044 2.07502 R22 2.06861 -0.00002 0.00000 -0.00159 -0.00159 2.06702 R23 2.08491 0.00014 0.00000 0.00195 0.00195 2.08687 R24 2.67876 0.00120 0.00000 0.00709 0.00694 2.68570 R25 2.69578 -0.00098 0.00000 -0.01161 -0.01146 2.68432 A1 1.89109 -0.00015 0.00000 -0.01877 -0.01908 1.87201 A2 1.58171 -0.00004 0.00000 -0.02872 -0.02838 1.55333 A3 1.78648 -0.00042 0.00000 -0.00761 -0.00711 1.77937 A4 2.20430 0.00003 0.00000 0.01504 0.01443 2.21872 A5 1.89806 0.00034 0.00000 0.00575 0.00479 1.90286 A6 2.01662 -0.00003 0.00000 0.01353 0.01321 2.02983 A7 1.72816 -0.00006 0.00000 -0.02328 -0.02317 1.70499 A8 1.72555 -0.00011 0.00000 0.00528 0.00539 1.73094 A9 1.66863 0.00001 0.00000 -0.01541 -0.01540 1.65322 A10 2.07573 -0.00006 0.00000 0.00157 0.00150 2.07723 A11 2.08734 -0.00005 0.00000 0.01274 0.01208 2.09942 A12 2.02418 0.00018 0.00000 0.00132 0.00138 2.02556 A13 1.68025 -0.00028 0.00000 0.01255 0.01268 1.69293 A14 1.74523 0.00019 0.00000 -0.00349 -0.00339 1.74184 A15 1.61220 0.00014 0.00000 0.02164 0.02155 1.63375 A16 2.07895 0.00000 0.00000 -0.00219 -0.00223 2.07671 A17 2.12132 -0.00015 0.00000 -0.00924 -0.00982 2.11150 A18 2.02276 0.00013 0.00000 -0.00005 0.00000 2.02276 A19 1.84243 0.00014 0.00000 0.02242 0.02190 1.86433 A20 2.23362 0.00004 0.00000 -0.00878 -0.00942 2.22420 A21 1.91080 -0.00039 0.00000 -0.00887 -0.00927 1.90153 A22 1.50635 0.00004 0.00000 0.02960 0.02990 1.53624 A23 1.80961 0.00014 0.00000 -0.01478 -0.01413 1.79548 A24 2.03408 0.00022 0.00000 -0.00210 -0.00212 2.03196 A25 2.10163 -0.00016 0.00000 -0.00350 -0.00342 2.09821 A26 2.06124 0.00033 0.00000 0.00659 0.00642 2.06766 A27 2.09239 -0.00014 0.00000 -0.00211 -0.00203 2.09036 A28 2.07505 -0.00023 0.00000 -0.00456 -0.00470 2.07035 A29 2.09251 0.00014 0.00000 0.00264 0.00270 2.09520 A30 2.08960 0.00009 0.00000 0.00061 0.00068 2.09028 A31 1.89313 0.00019 0.00000 -0.00386 -0.00356 1.88956 A32 1.91999 0.00011 0.00000 0.00059 0.00089 1.92088 A33 1.96653 -0.00017 0.00000 0.00303 0.00206 1.96859 A34 1.83264 0.00005 0.00000 0.00456 0.00441 1.83705 A35 1.90666 -0.00012 0.00000 -0.00159 -0.00126 1.90540 A36 1.93946 -0.00003 0.00000 -0.00272 -0.00246 1.93700 A37 1.96560 0.00039 0.00000 0.00479 0.00381 1.96941 A38 1.87997 -0.00010 0.00000 0.00222 0.00249 1.88246 A39 1.92768 0.00004 0.00000 -0.00226 -0.00192 1.92575 A40 1.90729 -0.00026 0.00000 -0.00322 -0.00290 1.90439 A41 1.93640 -0.00025 0.00000 -0.00056 -0.00030 1.93610 A42 1.84176 0.00016 0.00000 -0.00133 -0.00148 1.84028 A43 1.92679 -0.00011 0.00000 0.00204 0.00201 1.92880 A44 1.92187 -0.00026 0.00000 -0.00970 -0.00936 1.91250 A45 1.90456 0.00019 0.00000 0.00746 0.00777 1.91233 A46 1.91508 0.00046 0.00000 0.00267 0.00295 1.91804 A47 1.91686 -0.00011 0.00000 0.00036 0.00066 1.91752 A48 1.87802 -0.00018 0.00000 -0.00292 -0.00418 1.87384 A49 1.86025 0.00000 0.00000 -0.00798 -0.01005 1.85020 A50 1.85522 0.00020 0.00000 -0.00276 -0.00396 1.85126 D1 -0.93507 -0.00018 0.00000 -0.03957 -0.03918 -0.97424 D2 -3.05327 -0.00007 0.00000 -0.03619 -0.03582 -3.08910 D3 1.18027 -0.00024 0.00000 -0.03507 -0.03476 1.14552 D4 3.09918 -0.00015 0.00000 -0.03820 -0.03830 3.06089 D5 0.98097 -0.00004 0.00000 -0.03483 -0.03494 0.94603 D6 -1.06866 -0.00021 0.00000 -0.03371 -0.03388 -1.10254 D7 1.06850 -0.00006 0.00000 -0.04405 -0.04436 1.02414 D8 -1.04971 0.00005 0.00000 -0.04068 -0.04101 -1.09072 D9 -3.09935 -0.00012 0.00000 -0.03956 -0.03994 -3.13929 D10 -0.06809 0.00000 0.00000 0.04247 0.04253 -0.02556 D11 -1.77188 -0.00018 0.00000 -0.01189 -0.01152 -1.78340 D12 1.86989 0.00006 0.00000 0.03257 0.03278 1.90267 D13 1.76356 -0.00018 0.00000 -0.00420 -0.00447 1.75908 D14 0.05977 -0.00036 0.00000 -0.05856 -0.05852 0.00124 D15 -2.58165 -0.00012 0.00000 -0.01410 -0.01423 -2.59587 D16 -1.99723 0.00040 0.00000 0.05767 0.05770 -1.93954 D17 2.58216 0.00022 0.00000 0.00331 0.00365 2.58581 D18 -0.05925 0.00046 0.00000 0.04777 0.04795 -0.01131 D19 -2.06797 -0.00021 0.00000 -0.06929 -0.06873 -2.13670 D20 -0.06950 -0.00045 0.00000 -0.09177 -0.09168 -0.16119 D21 2.52706 0.00006 0.00000 -0.03636 -0.03617 2.49089 D22 -1.72554 0.00009 0.00000 -0.00939 -0.00958 -1.73512 D23 1.16411 0.00018 0.00000 -0.00535 -0.00555 1.15856 D24 0.11452 -0.00009 0.00000 -0.01699 -0.01698 0.09754 D25 3.00416 0.00000 0.00000 -0.01296 -0.01294 2.99122 D26 2.78155 0.00013 0.00000 0.01956 0.01975 2.80130 D27 -0.61199 0.00021 0.00000 0.02359 0.02378 -0.58821 D28 -1.14765 -0.00009 0.00000 -0.03621 -0.03598 -1.18363 D29 3.03119 0.00006 0.00000 -0.03665 -0.03641 2.99478 D30 1.02808 -0.00010 0.00000 -0.03512 -0.03503 0.99305 D31 0.66225 -0.00016 0.00000 -0.06988 -0.06994 0.59231 D32 -1.44209 -0.00001 0.00000 -0.07032 -0.07037 -1.51246 D33 2.83798 -0.00017 0.00000 -0.06879 -0.06898 2.76900 D34 -2.94037 -0.00002 0.00000 -0.03443 -0.03434 -2.97470 D35 1.23847 0.00014 0.00000 -0.03486 -0.03477 1.20371 D36 -0.76463 -0.00003 0.00000 -0.03334 -0.03338 -0.79802 D37 1.05275 -0.00012 0.00000 -0.03427 -0.03471 1.01805 D38 -2.98819 -0.00004 0.00000 -0.03133 -0.03104 -3.01923 D39 -0.95601 0.00020 0.00000 -0.02713 -0.02696 -0.98297 D40 -3.11699 -0.00015 0.00000 -0.03396 -0.03438 3.13181 D41 -0.87475 -0.00008 0.00000 -0.03103 -0.03072 -0.90547 D42 1.15742 0.00017 0.00000 -0.02682 -0.02664 1.13079 D43 -1.07816 0.00004 0.00000 -0.02976 -0.03009 -1.10825 D44 1.16409 0.00012 0.00000 -0.02682 -0.02643 1.13766 D45 -3.08692 0.00036 0.00000 -0.02261 -0.02235 -3.10927 D46 -1.13421 -0.00003 0.00000 -0.01143 -0.01128 -1.14548 D47 1.76370 -0.00001 0.00000 -0.01738 -0.01722 1.74649 D48 -2.96911 -0.00009 0.00000 -0.01437 -0.01438 -2.98349 D49 -0.07120 -0.00006 0.00000 -0.02031 -0.02032 -0.09152 D50 0.55316 -0.00007 0.00000 0.02049 0.02031 0.57347 D51 -2.83211 -0.00005 0.00000 0.01455 0.01437 -2.81774 D52 -2.88745 -0.00036 0.00000 -0.04171 -0.04192 -2.92938 D53 -0.89195 -0.00015 0.00000 -0.03811 -0.03817 -0.93012 D54 1.28263 -0.00023 0.00000 -0.03900 -0.03920 1.24343 D55 1.67062 -0.00010 0.00000 -0.06885 -0.06882 1.60180 D56 -2.61706 0.00011 0.00000 -0.06525 -0.06507 -2.68213 D57 -0.44248 0.00003 0.00000 -0.06613 -0.06610 -0.50858 D58 -1.10181 -0.00006 0.00000 -0.03468 -0.03477 -1.13658 D59 0.89370 0.00016 0.00000 -0.03108 -0.03102 0.86268 D60 3.06828 0.00007 0.00000 -0.03197 -0.03205 3.03623 D61 0.16217 -0.00018 0.00000 0.01691 0.01701 0.17918 D62 2.12172 -0.00011 0.00000 0.03165 0.03136 2.15308 D63 -2.54313 0.00007 0.00000 0.05755 0.05788 -2.48525 D64 -0.00950 0.00001 0.00000 0.00021 0.00021 -0.00930 D65 -2.90783 -0.00002 0.00000 0.00586 0.00584 -2.90198 D66 2.88152 0.00010 0.00000 0.00401 0.00401 2.88553 D67 -0.01681 0.00007 0.00000 0.00965 0.00965 -0.00716 D68 -0.13918 0.00016 0.00000 0.08449 0.08453 -0.05466 D69 1.94941 0.00011 0.00000 0.08816 0.08813 2.03754 D70 -2.31013 0.00001 0.00000 0.08430 0.08444 -2.22569 D71 -2.24455 0.00011 0.00000 0.08850 0.08856 -2.15599 D72 -0.15595 0.00006 0.00000 0.09217 0.09216 -0.06379 D73 1.86770 -0.00004 0.00000 0.08831 0.08847 1.95617 D74 2.02468 0.00015 0.00000 0.08545 0.08536 2.11004 D75 -2.16991 0.00010 0.00000 0.08912 0.08896 -2.08095 D76 -0.14626 0.00000 0.00000 0.08527 0.08527 -0.06099 D77 2.24208 0.00034 0.00000 0.10404 0.10387 2.34595 D78 -1.91686 0.00034 0.00000 0.10204 0.10223 -1.81463 D79 0.16810 0.00036 0.00000 0.10225 0.10222 0.27032 D80 -2.28822 0.00023 0.00000 -0.06504 -0.06481 -2.35303 D81 1.88065 0.00031 0.00000 -0.07249 -0.07266 1.80799 D82 -0.20318 -0.00008 0.00000 -0.07417 -0.07411 -0.27729 Item Value Threshold Converged? Maximum Force 0.001297 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.158023 0.001800 NO RMS Displacement 0.039361 0.001200 NO Predicted change in Energy=-2.586510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710617 0.679784 -0.886675 2 6 0 1.090483 1.363541 0.355784 3 6 0 1.121201 -1.369305 0.358899 4 6 0 -0.720711 -0.703592 -0.868076 5 1 0 -0.374288 1.319272 -1.691309 6 1 0 -0.394408 -1.373826 -1.651205 7 6 0 0.769725 0.701118 1.526705 8 1 0 0.290567 1.234833 2.343634 9 6 0 0.791469 -0.710019 1.528924 10 1 0 0.334788 -1.255506 2.350934 11 1 0 0.996470 -2.449976 0.308945 12 1 0 0.940847 2.440637 0.300302 13 6 0 2.109604 -0.771442 -0.621002 14 1 0 3.111899 -1.145081 -0.370248 15 1 0 1.907475 -1.143897 -1.634628 16 6 0 2.121965 0.785374 -0.591170 17 1 0 3.111971 1.131095 -0.262914 18 1 0 1.987805 1.198109 -1.599819 19 6 0 -2.575135 0.014775 0.178051 20 1 0 -2.850908 0.035117 1.236342 21 1 0 -3.478464 0.005502 -0.457118 22 8 0 -1.779801 1.151937 -0.128786 23 8 0 -1.787353 -1.137314 -0.086254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292420 0.000000 3 C 3.017579 2.733020 0.000000 4 C 1.383538 3.008537 2.311122 0.000000 5 H 1.081433 2.517559 3.697065 2.211267 0.000000 6 H 2.214003 3.704873 2.517461 1.081193 2.693472 7 C 2.831302 1.383020 2.402906 3.151124 3.470806 8 H 3.427148 2.146620 3.377967 3.885261 4.090223 9 C 3.165902 2.401108 1.382873 2.834138 3.980819 10 H 3.914120 3.378033 2.144667 3.432304 4.844791 11 H 3.760194 3.814964 1.088992 2.717342 4.481878 12 H 2.690140 1.088855 3.814659 3.743269 2.636960 13 C 3.182811 2.559467 1.514789 2.841889 3.418533 14 H 4.267138 3.302489 2.131856 3.889942 4.468976 15 H 3.277141 3.304006 2.154805 2.772874 3.358103 16 C 2.849912 1.514912 2.558672 3.220948 2.779683 17 H 3.899351 2.126790 3.256043 4.292057 3.772231 18 H 2.838788 2.157994 3.343530 3.389392 2.366967 19 C 2.247733 3.909924 3.951111 2.247069 3.168588 20 H 3.082798 4.251430 4.303482 3.084153 4.043989 21 H 2.880999 4.835323 4.869589 2.876960 3.589586 22 O 1.393010 2.918580 3.874314 2.260798 2.108304 23 O 2.258735 3.838179 2.951554 1.391792 3.256958 6 7 8 9 10 6 H 0.000000 7 C 3.969850 0.000000 8 H 4.820065 1.087114 0.000000 9 C 3.458347 1.411307 2.167281 0.000000 10 H 4.069747 2.167234 2.490743 1.087113 0.000000 11 H 2.633407 3.385816 4.268030 2.134906 2.456481 12 H 4.487919 2.135245 2.460087 3.385035 4.270114 13 C 2.773853 2.928542 4.015358 2.522585 3.495238 14 H 3.739969 3.534497 4.581383 3.029939 3.889649 15 H 2.313398 3.833090 4.909105 3.382569 4.286082 16 C 3.481085 2.514170 3.488425 2.915685 4.001896 17 H 4.527325 2.978881 3.842548 3.461952 4.498979 18 H 3.506056 3.392030 4.293342 3.855023 4.935701 19 C 3.167010 3.671242 3.793486 3.699217 3.847426 20 H 4.044433 3.692811 3.540378 3.729309 3.613403 21 H 3.583265 4.739888 4.853973 4.763262 4.900631 22 O 3.258304 3.073104 3.225857 3.581385 4.051701 23 O 2.108389 3.538378 3.981104 3.072736 3.233781 11 12 13 14 15 11 H 0.000000 12 H 4.890938 0.000000 13 C 2.218411 3.540092 0.000000 14 H 2.576644 4.245054 1.098672 0.000000 15 H 2.512618 4.186551 1.098643 1.746223 0.000000 16 C 3.541813 2.220284 1.557151 2.180695 2.203836 17 H 4.198385 2.597286 2.180049 2.278705 2.916847 18 H 4.234933 2.500091 2.202737 2.875061 2.343642 19 C 4.341485 4.273393 4.816991 5.829945 4.972134 20 H 4.673122 4.586950 5.357886 6.287215 5.681087 21 H 5.161517 5.102341 5.644201 6.690611 5.631694 22 O 4.568706 3.040854 4.366822 5.409559 4.597218 23 O 3.103053 4.515999 3.950455 4.907483 4.006153 16 17 18 19 20 16 C 0.000000 17 H 1.098811 0.000000 18 H 1.098054 1.748014 0.000000 19 C 4.821646 5.812383 5.038008 0.000000 20 H 5.350903 6.245388 5.727958 1.093821 0.000000 21 H 5.656057 6.688685 5.710357 1.104323 1.806242 22 O 3.946131 4.893655 4.044864 1.421212 2.063525 23 O 4.385709 5.401877 4.690086 1.420481 2.062766 21 22 23 21 H 0.000000 22 O 2.075469 0.000000 23 O 2.074469 2.289659 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 -0.753178 0.689637 -0.891475 2 6 0 1.081428 1.362739 0.307000 3 6 0 1.123169 -1.369684 0.267964 4 6 0 -0.757173 -0.693894 -0.893459 5 1 0 -0.443563 1.342584 -1.696023 6 1 0 -0.451694 -1.350876 -1.695977 7 6 0 0.798394 0.681449 1.476820 8 1 0 0.341684 1.200742 2.315609 9 6 0 0.825847 -0.729453 1.457099 10 1 0 0.396076 -1.289206 2.284014 11 1 0 1.001332 -2.450032 0.205445 12 1 0 0.925892 2.439868 0.272255 13 6 0 2.079502 -0.752832 -0.731790 14 1 0 3.090319 -1.125715 -0.516646 15 1 0 1.848721 -1.110974 -1.744454 16 6 0 2.086513 0.803403 -0.678853 17 1 0 3.084477 1.148579 -0.375030 18 1 0 1.920674 1.230583 -1.676719 19 6 0 -2.582429 0.000476 0.218121 20 1 0 -2.826592 0.003753 1.284338 21 1 0 -3.504258 -0.003314 -0.389947 22 8 0 -1.801162 1.145632 -0.095061 23 8 0 -1.798275 -1.144011 -0.086869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9516855 0.9990195 0.9276831 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 649.0804047509 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 0.017652 0.001057 0.005604 Ang= 2.13 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=164757868. 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) = -500.490558152 A.U. after 12 cycles NFock= 12 Conv=0.60D-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 0.000116717 -0.000265861 -0.000051685 2 6 0.000077361 -0.000038758 -0.000031859 3 6 -0.000042791 0.000179004 0.000149601 4 6 -0.000318555 0.000297535 -0.000014533 5 1 -0.000039822 -0.000019742 -0.000039556 6 1 -0.000001215 0.000077936 -0.000045152 7 6 -0.000054364 0.000097179 0.000076040 8 1 0.000007754 0.000000326 -0.000011523 9 6 0.000128476 -0.000205756 -0.000195464 10 1 -0.000022161 -0.000008277 -0.000004083 11 1 -0.000042900 0.000020341 -0.000024180 12 1 0.000061270 0.000007084 -0.000002910 13 6 -0.000137590 -0.000171897 -0.000001819 14 1 -0.000025454 -0.000036420 0.000067338 15 1 0.000095100 -0.000063797 0.000031381 16 6 0.000070574 0.000131342 0.000130662 17 1 -0.000016200 0.000093680 -0.000134584 18 1 -0.000087642 0.000012484 0.000018536 19 6 0.000012014 0.000421887 -0.000221237 20 1 -0.000005799 -0.000040528 -0.000001179 21 1 0.000001513 0.000069641 -0.000021220 22 8 -0.000211885 -0.000259628 0.000195782 23 8 0.000435597 -0.000297774 0.000131644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435597 RMS 0.000137283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329768 RMS 0.000059536 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 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00062 0.00072 0.00333 0.00482 Eigenvalues --- 0.01345 0.01443 0.01500 0.01601 0.02303 Eigenvalues --- 0.02380 0.02529 0.02835 0.03217 0.03526 Eigenvalues --- 0.03617 0.04080 0.04363 0.04647 0.05188 Eigenvalues --- 0.05190 0.05476 0.07198 0.07201 0.07503 Eigenvalues --- 0.07548 0.07938 0.08524 0.09187 0.09476 Eigenvalues --- 0.09538 0.10073 0.10656 0.10966 0.11803 Eigenvalues --- 0.11868 0.12644 0.14566 0.18597 0.18983 Eigenvalues --- 0.23169 0.25513 0.25804 0.25886 0.28657 Eigenvalues --- 0.29281 0.29886 0.30412 0.31512 0.31910 Eigenvalues --- 0.31974 0.32735 0.33958 0.35267 0.35274 Eigenvalues --- 0.35974 0.36064 0.37270 0.38793 0.39084 Eigenvalues --- 0.41562 0.41594 0.43840 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D21 1 0.56352 0.55952 0.17545 -0.17517 0.15363 D63 R2 D27 D50 D31 1 -0.15229 -0.12382 0.11785 -0.11757 -0.11325 RFO step: Lambda0=1.957465999D-07 Lambda=-7.54585068D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02759055 RMS(Int)= 0.00056704 Iteration 2 RMS(Cart)= 0.00074190 RMS(Int)= 0.00015840 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00015840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33205 0.00006 0.00000 0.00893 0.00891 4.34096 R2 2.61451 -0.00024 0.00000 -0.00038 -0.00047 2.61404 R3 2.04361 0.00001 0.00000 0.00020 0.00020 2.04381 R4 2.63241 0.00007 0.00000 0.00141 0.00138 2.63379 R5 2.61353 0.00004 0.00000 -0.00032 -0.00032 2.61321 R6 2.05764 0.00000 0.00000 0.00016 0.00016 2.05779 R7 2.86277 -0.00009 0.00000 -0.00053 -0.00050 2.86227 R8 4.36739 0.00000 0.00000 -0.01696 -0.01698 4.35041 R9 2.61325 -0.00022 0.00000 -0.00077 -0.00077 2.61248 R10 2.05790 -0.00001 0.00000 -0.00015 -0.00015 2.05775 R11 2.86254 -0.00012 0.00000 -0.00073 -0.00071 2.86183 R12 2.04316 -0.00002 0.00000 0.00053 0.00053 2.04369 R13 2.63011 -0.00017 0.00000 0.00178 0.00181 2.63191 R14 2.05435 -0.00001 0.00000 -0.00020 -0.00020 2.05415 R15 2.66698 0.00010 0.00000 0.00037 0.00037 2.66735 R16 2.05435 0.00001 0.00000 -0.00013 -0.00013 2.05422 R17 2.07619 0.00000 0.00000 0.00016 0.00016 2.07635 R18 2.07613 -0.00003 0.00000 -0.00067 -0.00067 2.07547 R19 2.94259 0.00016 0.00000 0.00122 0.00129 2.94387 R20 2.07645 -0.00002 0.00000 -0.00027 -0.00027 2.07618 R21 2.07502 0.00000 0.00000 0.00050 0.00050 2.07552 R22 2.06702 0.00000 0.00000 -0.00129 -0.00129 2.06573 R23 2.08687 0.00001 0.00000 0.00121 0.00121 2.08808 R24 2.68570 -0.00033 0.00000 -0.00458 -0.00458 2.68112 R25 2.68432 0.00023 0.00000 0.00135 0.00138 2.68570 A1 1.87201 0.00002 0.00000 -0.00215 -0.00228 1.86974 A2 1.55333 0.00001 0.00000 -0.00519 -0.00515 1.54818 A3 1.77937 -0.00001 0.00000 0.00228 0.00254 1.78191 A4 2.21872 -0.00001 0.00000 0.00170 0.00173 2.22046 A5 1.90286 -0.00001 0.00000 -0.00311 -0.00335 1.89951 A6 2.02983 0.00001 0.00000 0.00478 0.00491 2.03475 A7 1.70499 -0.00003 0.00000 -0.00675 -0.00667 1.69832 A8 1.73094 0.00002 0.00000 0.00498 0.00501 1.73595 A9 1.65322 0.00001 0.00000 -0.00747 -0.00757 1.64566 A10 2.07723 0.00001 0.00000 -0.00036 -0.00037 2.07686 A11 2.09942 0.00003 0.00000 0.00660 0.00645 2.10586 A12 2.02556 -0.00004 0.00000 -0.00221 -0.00209 2.02347 A13 1.69293 0.00001 0.00000 0.00304 0.00312 1.69605 A14 1.74184 -0.00001 0.00000 -0.00506 -0.00503 1.73681 A15 1.63375 0.00000 0.00000 0.01055 0.01045 1.64420 A16 2.07671 0.00000 0.00000 0.00024 0.00023 2.07694 A17 2.11150 0.00004 0.00000 -0.00458 -0.00473 2.10677 A18 2.02276 -0.00004 0.00000 0.00083 0.00096 2.02371 A19 1.86433 0.00002 0.00000 0.00319 0.00306 1.86739 A20 2.22420 -0.00005 0.00000 -0.00379 -0.00381 2.22039 A21 1.90153 0.00010 0.00000 -0.00013 -0.00033 1.90120 A22 1.53624 0.00004 0.00000 0.00994 0.01001 1.54625 A23 1.79548 -0.00012 0.00000 -0.01484 -0.01463 1.78085 A24 2.03196 -0.00002 0.00000 0.00386 0.00404 2.03600 A25 2.09821 0.00002 0.00000 -0.00138 -0.00135 2.09686 A26 2.06766 -0.00005 0.00000 0.00097 0.00091 2.06856 A27 2.09036 0.00003 0.00000 -0.00008 -0.00005 2.09031 A28 2.07035 0.00002 0.00000 -0.00106 -0.00112 2.06924 A29 2.09520 -0.00002 0.00000 0.00132 0.00135 2.09655 A30 2.09028 0.00000 0.00000 -0.00035 -0.00032 2.08996 A31 1.88956 -0.00004 0.00000 -0.00369 -0.00357 1.88600 A32 1.92088 -0.00002 0.00000 0.00155 0.00168 1.92257 A33 1.96859 0.00001 0.00000 0.00093 0.00053 1.96912 A34 1.83705 -0.00002 0.00000 0.00095 0.00089 1.83794 A35 1.90540 0.00004 0.00000 0.00027 0.00039 1.90579 A36 1.93700 0.00002 0.00000 -0.00013 -0.00002 1.93698 A37 1.96941 -0.00006 0.00000 0.00007 -0.00033 1.96907 A38 1.88246 0.00001 0.00000 0.00357 0.00369 1.88615 A39 1.92575 -0.00001 0.00000 -0.00360 -0.00347 1.92228 A40 1.90439 0.00007 0.00000 0.00182 0.00194 1.90633 A41 1.93610 0.00003 0.00000 0.00025 0.00036 1.93646 A42 1.84028 -0.00003 0.00000 -0.00207 -0.00212 1.83815 A43 1.92880 0.00001 0.00000 0.00245 0.00243 1.93124 A44 1.91250 0.00000 0.00000 0.00043 0.00061 1.91312 A45 1.91233 -0.00006 0.00000 -0.00185 -0.00169 1.91063 A46 1.91804 -0.00004 0.00000 0.00063 0.00080 1.91884 A47 1.91752 0.00007 0.00000 0.00127 0.00148 1.91900 A48 1.87384 0.00002 0.00000 -0.00309 -0.00383 1.87001 A49 1.85020 -0.00001 0.00000 -0.00684 -0.00788 1.84233 A50 1.85126 -0.00013 0.00000 -0.00988 -0.01075 1.84051 D1 -0.97424 -0.00001 0.00000 -0.02111 -0.02106 -0.99530 D2 -3.08910 -0.00002 0.00000 -0.02018 -0.02013 -3.10923 D3 1.14552 0.00002 0.00000 -0.01711 -0.01715 1.12837 D4 3.06089 -0.00001 0.00000 -0.02044 -0.02044 3.04044 D5 0.94603 -0.00001 0.00000 -0.01951 -0.01952 0.92651 D6 -1.10254 0.00002 0.00000 -0.01645 -0.01653 -1.11907 D7 1.02414 -0.00002 0.00000 -0.02436 -0.02452 0.99962 D8 -1.09072 -0.00003 0.00000 -0.02343 -0.02359 -1.11431 D9 -3.13929 0.00000 0.00000 -0.02037 -0.02061 3.12328 D10 -0.02556 0.00002 0.00000 0.02351 0.02352 -0.00204 D11 -1.78340 -0.00001 0.00000 0.00925 0.00931 -1.77410 D12 1.90267 -0.00006 0.00000 0.00793 0.00803 1.91069 D13 1.75908 0.00006 0.00000 0.01556 0.01552 1.77460 D14 0.00124 0.00002 0.00000 0.00130 0.00130 0.00254 D15 -2.59587 -0.00003 0.00000 -0.00002 0.00002 -2.59585 D16 -1.93954 0.00003 0.00000 0.02332 0.02319 -1.91634 D17 2.58581 0.00000 0.00000 0.00906 0.00898 2.59479 D18 -0.01131 -0.00005 0.00000 0.00774 0.00770 -0.00361 D19 -2.13670 -0.00004 0.00000 -0.04692 -0.04670 -2.18340 D20 -0.16119 -0.00002 0.00000 -0.04944 -0.04934 -0.21053 D21 2.49089 -0.00005 0.00000 -0.04337 -0.04337 2.44753 D22 -1.73512 -0.00001 0.00000 -0.00282 -0.00290 -1.73802 D23 1.15856 -0.00002 0.00000 -0.00500 -0.00508 1.15347 D24 0.09754 0.00000 0.00000 -0.00117 -0.00116 0.09638 D25 2.99122 -0.00001 0.00000 -0.00335 -0.00334 2.98788 D26 2.80130 0.00000 0.00000 0.00859 0.00867 2.80997 D27 -0.58821 -0.00002 0.00000 0.00641 0.00649 -0.58171 D28 -1.18363 0.00002 0.00000 -0.02853 -0.02848 -1.21211 D29 2.99478 -0.00003 0.00000 -0.03328 -0.03321 2.96156 D30 0.99305 0.00001 0.00000 -0.03092 -0.03091 0.96214 D31 0.59231 -0.00001 0.00000 -0.03969 -0.03970 0.55261 D32 -1.51246 -0.00006 0.00000 -0.04444 -0.04444 -1.55690 D33 2.76900 -0.00002 0.00000 -0.04208 -0.04213 2.72687 D34 -2.97470 0.00000 0.00000 -0.02984 -0.02982 -3.00453 D35 1.20371 -0.00006 0.00000 -0.03459 -0.03456 1.16915 D36 -0.79802 -0.00002 0.00000 -0.03223 -0.03225 -0.83027 D37 1.01805 0.00002 0.00000 -0.01917 -0.01921 0.99883 D38 -3.01923 -0.00002 0.00000 -0.01900 -0.01898 -3.03821 D39 -0.98297 -0.00005 0.00000 -0.01379 -0.01365 -0.99663 D40 3.13181 0.00002 0.00000 -0.01934 -0.01937 3.11244 D41 -0.90547 -0.00003 0.00000 -0.01916 -0.01914 -0.92461 D42 1.13079 -0.00005 0.00000 -0.01395 -0.01381 1.11698 D43 -1.10825 -0.00003 0.00000 -0.01690 -0.01685 -1.12510 D44 1.13766 -0.00007 0.00000 -0.01673 -0.01661 1.12104 D45 -3.10927 -0.00009 0.00000 -0.01152 -0.01129 -3.12056 D46 -1.14548 0.00000 0.00000 -0.00710 -0.00702 -1.15250 D47 1.74649 -0.00002 0.00000 -0.00755 -0.00748 1.73901 D48 -2.98349 0.00001 0.00000 -0.00306 -0.00306 -2.98655 D49 -0.09152 -0.00001 0.00000 -0.00351 -0.00352 -0.09504 D50 0.57347 0.00002 0.00000 0.00634 0.00628 0.57975 D51 -2.81774 0.00000 0.00000 0.00589 0.00582 -2.81192 D52 -2.92938 0.00002 0.00000 -0.03157 -0.03163 -2.96101 D53 -0.93012 -0.00003 0.00000 -0.03165 -0.03166 -0.96177 D54 1.24343 -0.00001 0.00000 -0.02996 -0.03001 1.21342 D55 1.60180 0.00000 0.00000 -0.04092 -0.04093 1.56087 D56 -2.68213 -0.00005 0.00000 -0.04101 -0.04096 -2.72309 D57 -0.50858 -0.00004 0.00000 -0.03932 -0.03931 -0.54790 D58 -1.13658 0.00000 0.00000 -0.03172 -0.03175 -1.16833 D59 0.86268 -0.00005 0.00000 -0.03180 -0.03178 0.83090 D60 3.03623 -0.00003 0.00000 -0.03012 -0.03013 3.00609 D61 0.17918 0.00006 0.00000 0.03670 0.03656 0.21575 D62 2.15308 0.00006 0.00000 0.03328 0.03306 2.18614 D63 -2.48525 0.00003 0.00000 0.03807 0.03801 -2.44724 D64 -0.00930 0.00000 0.00000 0.00965 0.00965 0.00036 D65 -2.90198 0.00002 0.00000 0.00985 0.00986 -2.89212 D66 2.88553 -0.00001 0.00000 0.00729 0.00729 2.89282 D67 -0.00716 0.00000 0.00000 0.00750 0.00750 0.00034 D68 -0.05466 0.00001 0.00000 0.05182 0.05182 -0.00284 D69 2.03754 0.00004 0.00000 0.05761 0.05759 2.09513 D70 -2.22569 0.00005 0.00000 0.05633 0.05637 -2.16932 D71 -2.15599 0.00002 0.00000 0.05569 0.05571 -2.10028 D72 -0.06379 0.00005 0.00000 0.06148 0.06148 -0.00230 D73 1.95617 0.00006 0.00000 0.06020 0.06026 2.01643 D74 2.11004 0.00001 0.00000 0.05446 0.05441 2.16445 D75 -2.08095 0.00003 0.00000 0.06025 0.06018 -2.02077 D76 -0.06099 0.00005 0.00000 0.05896 0.05896 -0.00203 D77 2.34595 0.00000 0.00000 0.06868 0.06859 2.41454 D78 -1.81463 -0.00002 0.00000 0.07239 0.07253 -1.74210 D79 0.27032 0.00005 0.00000 0.07245 0.07249 0.34281 D80 -2.35303 -0.00006 0.00000 -0.06518 -0.06505 -2.41808 D81 1.80799 -0.00007 0.00000 -0.06783 -0.06792 1.74006 D82 -0.27729 -0.00008 0.00000 -0.06747 -0.06746 -0.34475 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.123231 0.001800 NO RMS Displacement 0.027640 0.001200 NO Predicted change in Energy=-4.152347D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717271 0.691816 -0.861104 2 6 0 1.108769 1.365502 0.358961 3 6 0 1.112754 -1.367154 0.358093 4 6 0 -0.719192 -0.691472 -0.861442 5 1 0 -0.394234 1.345803 -1.659647 6 1 0 -0.395945 -1.345868 -1.659478 7 6 0 0.790927 0.704055 1.531027 8 1 0 0.325779 1.242546 2.352765 9 6 0 0.792875 -0.707444 1.530129 10 1 0 0.328827 -1.247948 2.351215 11 1 0 0.975978 -2.446157 0.305415 12 1 0 0.970337 2.444379 0.307499 13 6 0 2.115407 -0.778107 -0.612042 14 1 0 3.114245 -1.139324 -0.330771 15 1 0 1.939336 -1.170113 -1.622771 16 6 0 2.114805 0.779723 -0.610014 17 1 0 3.112445 1.141497 -0.325576 18 1 0 1.940442 1.173695 -1.620303 19 6 0 -2.583817 0.001871 0.166596 20 1 0 -2.916119 0.001538 1.208002 21 1 0 -3.450380 0.001308 -0.518981 22 8 0 -1.776208 1.143029 -0.075248 23 8 0 -1.775177 -1.142038 -0.073006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.297135 0.000000 3 C 3.012439 2.732660 0.000000 4 C 1.383289 3.010311 2.302138 0.000000 5 H 1.081538 2.516780 3.701679 2.212062 0.000000 6 H 2.211969 3.699972 2.519369 1.081473 2.691672 7 C 2.827914 1.382850 2.401927 3.154657 3.463646 8 H 3.423479 2.145564 3.377659 3.894036 4.077810 9 C 3.155386 2.401777 1.382465 2.829525 3.974887 10 H 3.895638 3.377500 2.145061 3.424789 4.830878 11 H 3.751630 3.814348 1.088912 2.704455 4.485299 12 H 2.699097 1.088938 3.814528 3.748932 2.634119 13 C 3.201058 2.559537 1.514415 2.846868 3.450619 14 H 4.279584 3.282045 2.128945 3.895821 4.500132 15 H 3.332338 3.323620 2.155432 2.806508 3.431726 16 C 2.844543 1.514649 2.559379 3.202994 2.778030 17 H 3.893036 2.129199 3.280168 4.281165 3.757431 18 H 2.805714 2.155448 3.324911 3.335921 2.341342 19 C 2.239684 3.941026 3.946585 2.239288 3.152078 20 H 3.097195 4.333704 4.339065 3.096668 4.048501 21 H 2.839672 4.839178 4.843979 2.838417 3.528288 22 O 1.393740 2.925940 3.851610 2.258490 2.112177 23 O 2.259045 3.845972 2.928595 1.392747 3.257881 6 7 8 9 10 6 H 0.000000 7 C 3.973685 0.000000 8 H 4.828961 1.087010 0.000000 9 C 3.463304 1.411500 2.167341 0.000000 10 H 4.076830 2.167155 2.490496 1.087045 0.000000 11 H 2.636970 3.385292 4.268598 2.134613 2.457602 12 H 4.483491 2.134932 2.458245 3.385307 4.268675 13 C 2.779634 2.922977 4.009475 2.518528 3.491921 14 H 3.758930 3.501733 4.544250 3.006365 3.868255 15 H 2.342172 3.844188 4.922334 3.386623 4.288632 16 C 3.453024 2.518419 3.491831 2.922222 4.008747 17 H 4.502786 3.004626 3.866424 3.498948 4.541277 18 H 3.436340 3.387156 4.289190 3.844583 4.922866 19 C 3.152417 3.707240 3.845043 3.710040 3.849429 20 H 4.048361 3.786828 3.655200 3.789862 3.660305 21 H 3.527775 4.762885 4.903771 4.765122 4.907247 22 O 3.257226 3.059902 3.213020 3.549883 4.004456 23 O 2.112042 3.544837 3.998077 3.058399 3.211682 11 12 13 14 15 11 H 0.000000 12 H 4.890539 0.000000 13 C 2.218652 3.541350 0.000000 14 H 2.585484 4.224530 1.098757 0.000000 15 H 2.504844 4.210636 1.098291 1.746604 0.000000 16 C 3.541361 2.218720 1.557832 2.181650 2.204161 17 H 4.223021 2.585907 2.181978 2.280828 2.898697 18 H 4.212114 2.504429 2.203800 2.896681 2.343809 19 C 4.322528 4.314824 4.826733 5.832461 5.003428 20 H 4.685541 4.677918 5.407094 6.327296 5.741209 21 H 5.124681 5.118046 5.620866 6.665640 5.624910 22 O 4.538908 3.063252 4.373052 5.402865 4.642275 23 O 3.068026 4.532661 3.944572 4.896212 4.024942 16 17 18 19 20 16 C 0.000000 17 H 1.098668 0.000000 18 H 1.098316 1.746695 0.000000 19 C 4.825477 5.829956 5.003509 0.000000 20 H 5.405641 6.324157 5.741032 1.093138 0.000000 21 H 5.620098 6.663941 5.625688 1.104965 1.807734 22 O 3.944357 4.895059 4.025124 1.418789 2.061341 23 O 4.371899 5.400665 4.643551 1.421209 2.061674 21 22 23 21 H 0.000000 22 O 2.074434 0.000000 23 O 2.076641 2.285068 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 -0.756395 0.692991 -0.884047 2 6 0 1.100533 1.365793 0.288977 3 6 0 1.106745 -1.366852 0.282377 4 6 0 -0.757185 -0.690295 -0.887184 5 1 0 -0.455003 1.348887 -1.689458 6 1 0 -0.454490 -1.342780 -1.694788 7 6 0 0.814160 0.701680 1.467628 8 1 0 0.370332 1.238087 2.302418 9 6 0 0.817246 -0.709812 1.463773 10 1 0 0.375391 -1.252394 2.295659 11 1 0 0.969522 -2.445865 0.231090 12 1 0 0.959906 2.444650 0.243394 13 6 0 2.083062 -0.774949 -0.712566 14 1 0 3.089246 -1.135861 -0.458394 15 1 0 1.880802 -1.165050 -1.719122 16 6 0 2.081230 0.782872 -0.707315 17 1 0 3.085704 1.144942 -0.448457 18 1 0 1.880042 1.178748 -1.711857 19 6 0 -2.594709 -0.000685 0.190943 20 1 0 -2.899517 -0.003431 1.240721 21 1 0 -3.478995 -0.000612 -0.471616 22 8 0 -1.794678 1.141672 -0.069698 23 8 0 -1.791705 -1.143393 -0.072190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9568940 0.9993106 0.9272541 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 649.3207245640 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005420 -0.000091 0.001509 Ang= 0.64 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=164757868. 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) = -500.490566146 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 0.000096260 0.000352304 -0.000006099 2 6 -0.000005378 0.000011756 0.000022214 3 6 -0.000033005 -0.000089247 -0.000134138 4 6 0.000687645 -0.000430249 -0.000128460 5 1 -0.000016526 0.000021599 0.000008442 6 1 0.000028239 -0.000095857 0.000043952 7 6 0.000052119 -0.000105204 -0.000005287 8 1 -0.000012295 -0.000006035 0.000000582 9 6 -0.000046795 0.000181847 0.000178338 10 1 0.000015965 0.000003538 0.000002231 11 1 0.000007536 -0.000012591 0.000000418 12 1 0.000000548 0.000000570 0.000010947 13 6 0.000101951 0.000089248 0.000000863 14 1 0.000000150 0.000030382 0.000006133 15 1 -0.000021471 0.000033385 -0.000025861 16 6 -0.000092191 -0.000073774 -0.000110965 17 1 0.000019474 -0.000040934 0.000045843 18 1 0.000008787 -0.000017296 -0.000011023 19 6 -0.000042679 -0.000746886 0.000545241 20 1 0.000022463 0.000064969 0.000075894 21 1 0.000161204 -0.000111108 -0.000004096 22 8 -0.000010227 0.000566323 -0.000231599 23 8 -0.000921775 0.000373258 -0.000283573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000921775 RMS 0.000219754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556295 RMS 0.000093535 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 6 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03883 0.00069 0.00219 0.00338 0.00501 Eigenvalues --- 0.01345 0.01444 0.01499 0.01602 0.02304 Eigenvalues --- 0.02383 0.02530 0.02834 0.03216 0.03530 Eigenvalues --- 0.03619 0.04080 0.04362 0.04647 0.05185 Eigenvalues --- 0.05189 0.05474 0.07163 0.07200 0.07503 Eigenvalues --- 0.07532 0.07943 0.08524 0.09184 0.09443 Eigenvalues --- 0.09546 0.10104 0.10657 0.10965 0.11803 Eigenvalues --- 0.11867 0.12622 0.14567 0.18589 0.18977 Eigenvalues --- 0.23004 0.25515 0.25681 0.25893 0.28661 Eigenvalues --- 0.29045 0.29883 0.30411 0.31511 0.31912 Eigenvalues --- 0.31931 0.32752 0.33967 0.35266 0.35273 Eigenvalues --- 0.35974 0.36065 0.37251 0.38792 0.39084 Eigenvalues --- 0.41559 0.41568 0.43840 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D21 1 0.56191 0.56148 -0.17533 0.17450 0.15432 D63 R2 D27 D50 D57 1 -0.15351 -0.12349 0.11785 -0.11767 0.11236 RFO step: Lambda0=3.896901515D-07 Lambda=-4.45721761D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01148692 RMS(Int)= 0.00017219 Iteration 2 RMS(Cart)= 0.00020635 RMS(Int)= 0.00005566 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34096 -0.00002 0.00000 0.00585 0.00584 4.34680 R2 2.61404 0.00038 0.00000 0.00028 0.00027 2.61431 R3 2.04381 0.00000 0.00000 -0.00027 -0.00027 2.04354 R4 2.63379 0.00023 0.00000 -0.00161 -0.00160 2.63219 R5 2.61321 0.00002 0.00000 -0.00008 -0.00009 2.61312 R6 2.05779 0.00000 0.00000 -0.00004 -0.00004 2.05776 R7 2.86227 0.00005 0.00000 0.00005 0.00007 2.86234 R8 4.35041 -0.00004 0.00000 0.00019 0.00018 4.35059 R9 2.61248 0.00019 0.00000 0.00063 0.00063 2.61311 R10 2.05775 0.00001 0.00000 0.00003 0.00003 2.05777 R11 2.86183 0.00008 0.00000 0.00044 0.00045 2.86228 R12 2.04369 0.00003 0.00000 -0.00017 -0.00017 2.04352 R13 2.63191 0.00043 0.00000 -0.00005 -0.00006 2.63185 R14 2.05415 0.00000 0.00000 0.00014 0.00014 2.05429 R15 2.66735 -0.00009 0.00000 -0.00011 -0.00013 2.66722 R16 2.05422 -0.00001 0.00000 0.00006 0.00006 2.05428 R17 2.07635 -0.00001 0.00000 -0.00006 -0.00006 2.07629 R18 2.07547 0.00001 0.00000 0.00010 0.00010 2.07557 R19 2.94387 -0.00007 0.00000 -0.00061 -0.00058 2.94330 R20 2.07618 0.00002 0.00000 0.00012 0.00012 2.07630 R21 2.07552 0.00000 0.00000 -0.00002 -0.00002 2.07549 R22 2.06573 0.00006 0.00000 0.00084 0.00084 2.06657 R23 2.08808 -0.00012 0.00000 -0.00087 -0.00087 2.08721 R24 2.68112 0.00056 0.00000 0.00305 0.00305 2.68417 R25 2.68570 -0.00039 0.00000 -0.00099 -0.00100 2.68469 A1 1.86974 -0.00005 0.00000 -0.00100 -0.00100 1.86873 A2 1.54818 0.00001 0.00000 -0.00193 -0.00194 1.54624 A3 1.78191 0.00006 0.00000 0.00278 0.00285 1.78476 A4 2.22046 0.00000 0.00000 0.00040 0.00042 2.22088 A5 1.89951 -0.00001 0.00000 0.00219 0.00210 1.90160 A6 2.03475 0.00000 0.00000 -0.00247 -0.00242 2.03232 A7 1.69832 0.00006 0.00000 0.00082 0.00084 1.69916 A8 1.73595 -0.00002 0.00000 -0.00037 -0.00037 1.73559 A9 1.64566 -0.00004 0.00000 -0.00113 -0.00114 1.64451 A10 2.07686 0.00000 0.00000 0.00021 0.00020 2.07706 A11 2.10586 -0.00003 0.00000 -0.00031 -0.00032 2.10555 A12 2.02347 0.00003 0.00000 0.00036 0.00038 2.02385 A13 1.69605 0.00004 0.00000 0.00185 0.00186 1.69790 A14 1.73681 -0.00001 0.00000 0.00004 0.00004 1.73685 A15 1.64420 -0.00003 0.00000 -0.00083 -0.00085 1.64335 A16 2.07694 0.00000 0.00000 0.00005 0.00004 2.07698 A17 2.10677 -0.00005 0.00000 -0.00044 -0.00045 2.10632 A18 2.02371 0.00004 0.00000 -0.00007 -0.00006 2.02366 A19 1.86739 -0.00002 0.00000 0.00061 0.00062 1.86801 A20 2.22039 0.00008 0.00000 0.00064 0.00066 2.22105 A21 1.90120 -0.00015 0.00000 0.00054 0.00044 1.90163 A22 1.54625 -0.00002 0.00000 -0.00103 -0.00104 1.54521 A23 1.78085 0.00017 0.00000 0.00510 0.00515 1.78599 A24 2.03600 0.00003 0.00000 -0.00355 -0.00349 2.03251 A25 2.09686 -0.00001 0.00000 -0.00007 -0.00007 2.09679 A26 2.06856 0.00004 0.00000 0.00031 0.00032 2.06888 A27 2.09031 -0.00002 0.00000 -0.00005 -0.00005 2.09026 A28 2.06924 0.00000 0.00000 -0.00019 -0.00018 2.06906 A29 2.09655 0.00001 0.00000 0.00005 0.00004 2.09660 A30 2.08996 0.00000 0.00000 0.00026 0.00025 2.09021 A31 1.88600 0.00001 0.00000 0.00011 0.00012 1.88611 A32 1.92257 0.00001 0.00000 0.00015 0.00015 1.92272 A33 1.96912 0.00000 0.00000 0.00011 0.00010 1.96922 A34 1.83794 0.00001 0.00000 0.00031 0.00031 1.83825 A35 1.90579 -0.00003 0.00000 -0.00037 -0.00037 1.90543 A36 1.93698 -0.00001 0.00000 -0.00030 -0.00029 1.93669 A37 1.96907 0.00004 0.00000 0.00021 0.00021 1.96928 A38 1.88615 -0.00002 0.00000 -0.00040 -0.00040 1.88575 A39 1.92228 0.00001 0.00000 0.00067 0.00067 1.92295 A40 1.90633 -0.00006 0.00000 -0.00089 -0.00090 1.90543 A41 1.93646 -0.00001 0.00000 0.00009 0.00010 1.93656 A42 1.83815 0.00002 0.00000 0.00030 0.00030 1.83845 A43 1.93124 0.00007 0.00000 -0.00128 -0.00129 1.92995 A44 1.91312 0.00002 0.00000 -0.00079 -0.00072 1.91240 A45 1.91063 0.00012 0.00000 0.00138 0.00145 1.91208 A46 1.91884 -0.00003 0.00000 -0.00100 -0.00093 1.91791 A47 1.91900 -0.00021 0.00000 -0.00123 -0.00115 1.91785 A48 1.87001 0.00004 0.00000 0.00306 0.00276 1.87277 A49 1.84233 -0.00003 0.00000 0.00559 0.00522 1.84755 A50 1.84051 0.00023 0.00000 0.00728 0.00690 1.84741 D1 -0.99530 0.00000 0.00000 0.00084 0.00085 -0.99445 D2 -3.10923 0.00000 0.00000 0.00049 0.00051 -3.10872 D3 1.12837 -0.00002 0.00000 0.00043 0.00044 1.12881 D4 3.04044 0.00001 0.00000 0.00136 0.00135 3.04179 D5 0.92651 0.00000 0.00000 0.00101 0.00101 0.92752 D6 -1.11907 -0.00001 0.00000 0.00095 0.00094 -1.11813 D7 0.99962 0.00000 0.00000 0.00410 0.00405 1.00366 D8 -1.11431 0.00000 0.00000 0.00376 0.00371 -1.11061 D9 3.12328 -0.00002 0.00000 0.00370 0.00364 3.12692 D10 -0.00204 0.00001 0.00000 -0.00028 -0.00028 -0.00232 D11 -1.77410 0.00002 0.00000 0.00029 0.00028 -1.77381 D12 1.91069 0.00012 0.00000 0.00609 0.00612 1.91681 D13 1.77460 -0.00001 0.00000 -0.00353 -0.00353 1.77107 D14 0.00254 0.00000 0.00000 -0.00296 -0.00297 -0.00042 D15 -2.59585 0.00010 0.00000 0.00285 0.00287 -2.59298 D16 -1.91634 -0.00003 0.00000 -0.00398 -0.00403 -1.92037 D17 2.59479 -0.00002 0.00000 -0.00341 -0.00346 2.59132 D18 -0.00361 0.00008 0.00000 0.00239 0.00237 -0.00123 D19 -2.18340 0.00013 0.00000 0.02468 0.02472 -2.15869 D20 -0.21053 0.00010 0.00000 0.02567 0.02571 -0.18482 D21 2.44753 0.00009 0.00000 0.02609 0.02609 2.47361 D22 -1.73802 0.00000 0.00000 -0.00142 -0.00143 -1.73946 D23 1.15347 0.00000 0.00000 -0.00056 -0.00058 1.15290 D24 0.09638 0.00001 0.00000 -0.00130 -0.00130 0.09508 D25 2.98788 0.00002 0.00000 -0.00044 -0.00044 2.98744 D26 2.80997 0.00001 0.00000 -0.00053 -0.00053 2.80945 D27 -0.58171 0.00001 0.00000 0.00033 0.00033 -0.58138 D28 -1.21211 -0.00006 0.00000 0.00038 0.00037 -1.21174 D29 2.96156 -0.00001 0.00000 0.00164 0.00164 2.96320 D30 0.96214 -0.00003 0.00000 0.00116 0.00116 0.96330 D31 0.55261 -0.00002 0.00000 0.00059 0.00059 0.55320 D32 -1.55690 0.00003 0.00000 0.00186 0.00186 -1.55504 D33 2.72687 0.00001 0.00000 0.00138 0.00138 2.72824 D34 -3.00453 -0.00003 0.00000 0.00131 0.00130 -3.00323 D35 1.16915 0.00002 0.00000 0.00257 0.00257 1.17172 D36 -0.83027 0.00000 0.00000 0.00209 0.00209 -0.82818 D37 0.99883 -0.00006 0.00000 -0.00035 -0.00037 0.99846 D38 -3.03821 0.00001 0.00000 0.00008 0.00008 -3.03813 D39 -0.99663 0.00005 0.00000 -0.00338 -0.00332 -0.99995 D40 3.11244 -0.00004 0.00000 0.00021 0.00019 3.11263 D41 -0.92461 0.00002 0.00000 0.00064 0.00064 -0.92397 D42 1.11698 0.00006 0.00000 -0.00282 -0.00276 1.11421 D43 -1.12510 -0.00001 0.00000 -0.00005 -0.00005 -1.12515 D44 1.12104 0.00005 0.00000 0.00039 0.00039 1.12144 D45 -3.12056 0.00009 0.00000 -0.00307 -0.00301 -3.12356 D46 -1.15250 0.00001 0.00000 0.00075 0.00077 -1.15173 D47 1.73901 0.00002 0.00000 0.00132 0.00133 1.74034 D48 -2.98655 -0.00001 0.00000 -0.00043 -0.00042 -2.98698 D49 -0.09504 0.00000 0.00000 0.00013 0.00014 -0.09491 D50 0.57975 -0.00001 0.00000 0.00082 0.00083 0.58058 D51 -2.81192 0.00000 0.00000 0.00139 0.00138 -2.81054 D52 -2.96101 0.00001 0.00000 0.00135 0.00135 -2.95965 D53 -0.96177 0.00004 0.00000 0.00186 0.00186 -0.95991 D54 1.21342 0.00003 0.00000 0.00167 0.00167 1.21509 D55 1.56087 -0.00002 0.00000 -0.00023 -0.00023 1.56064 D56 -2.72309 0.00001 0.00000 0.00028 0.00028 -2.72281 D57 -0.54790 0.00001 0.00000 0.00008 0.00009 -0.54781 D58 -1.16833 -0.00001 0.00000 0.00096 0.00096 -1.16737 D59 0.83090 0.00002 0.00000 0.00146 0.00146 0.83237 D60 3.00609 0.00001 0.00000 0.00127 0.00127 3.00737 D61 0.21575 -0.00014 0.00000 -0.02896 -0.02902 0.18672 D62 2.18614 -0.00015 0.00000 -0.02572 -0.02577 2.16036 D63 -2.44724 -0.00008 0.00000 -0.02514 -0.02519 -2.47242 D64 0.00036 0.00000 0.00000 -0.00106 -0.00106 -0.00070 D65 -2.89212 -0.00001 0.00000 -0.00159 -0.00158 -2.89370 D66 2.89282 0.00001 0.00000 -0.00020 -0.00021 2.89261 D67 0.00034 0.00000 0.00000 -0.00073 -0.00073 -0.00039 D68 -0.00284 0.00002 0.00000 -0.00070 -0.00070 -0.00355 D69 2.09513 -0.00001 0.00000 -0.00170 -0.00170 2.09343 D70 -2.16932 -0.00002 0.00000 -0.00181 -0.00181 -2.17113 D71 -2.10028 0.00002 0.00000 -0.00067 -0.00067 -2.10094 D72 -0.00230 -0.00001 0.00000 -0.00166 -0.00166 -0.00396 D73 2.01643 -0.00002 0.00000 -0.00178 -0.00178 2.01466 D74 2.16445 0.00003 0.00000 -0.00065 -0.00065 2.16380 D75 -2.02077 0.00000 0.00000 -0.00165 -0.00165 -2.02241 D76 -0.00203 -0.00001 0.00000 -0.00176 -0.00176 -0.00379 D77 2.41454 0.00000 0.00000 -0.04103 -0.04108 2.37346 D78 -1.74210 0.00008 0.00000 -0.04379 -0.04374 -1.78584 D79 0.34281 -0.00017 0.00000 -0.04401 -0.04400 0.29881 D80 -2.41808 0.00009 0.00000 0.04363 0.04368 -2.37440 D81 1.74006 0.00006 0.00000 0.04512 0.04508 1.78514 D82 -0.34475 0.00020 0.00000 0.04520 0.04521 -0.29954 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.076547 0.001800 NO RMS Displacement 0.011474 0.001200 NO Predicted change in Energy=-2.245804D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716232 0.691265 -0.871874 2 6 0 1.106231 1.365950 0.358766 3 6 0 1.109317 -1.366942 0.357272 4 6 0 -0.717125 -0.692167 -0.871165 5 1 0 -0.387278 1.345160 -1.667881 6 1 0 -0.389398 -1.347441 -1.666531 7 6 0 0.784075 0.704266 1.529466 8 1 0 0.316449 1.242820 2.349855 9 6 0 0.786107 -0.707166 1.528749 10 1 0 0.320346 -1.247852 2.348791 11 1 0 0.973188 -2.446025 0.304262 12 1 0 0.967521 2.444739 0.306636 13 6 0 2.115575 -0.777632 -0.609341 14 1 0 3.113382 -1.139128 -0.324919 15 1 0 1.942654 -1.168705 -1.621033 16 6 0 2.115765 0.779890 -0.606449 17 1 0 3.112526 1.140080 -0.316731 18 1 0 1.946772 1.174608 -1.617345 19 6 0 -2.578824 0.001225 0.173812 20 1 0 -2.875612 0.002208 1.226350 21 1 0 -3.468690 0.000695 -0.480457 22 8 0 -1.780896 1.144772 -0.096649 23 8 0 -1.781270 -1.143487 -0.094268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.300227 0.000000 3 C 3.013245 2.732894 0.000000 4 C 1.383433 3.012176 2.302232 0.000000 5 H 1.081396 2.517598 3.700884 2.212297 0.000000 6 H 2.212379 3.701517 2.518394 1.081386 2.692602 7 C 2.831522 1.382805 2.402025 3.157001 3.464944 8 H 3.427854 2.145543 3.377852 3.897104 4.080185 9 C 3.158421 2.401906 1.382797 2.831876 3.975842 10 H 3.899660 3.377836 2.145414 3.428301 4.833021 11 H 3.752336 3.814686 1.088927 2.704590 4.484786 12 H 2.701588 1.088918 3.814654 3.750390 2.635008 13 C 3.200892 2.559483 1.514656 2.846058 3.448337 14 H 4.279654 3.281996 2.129216 3.894990 4.497761 15 H 3.330226 3.323204 2.155792 2.804250 3.427871 16 C 2.845788 1.514683 2.559411 3.203481 2.776939 17 H 3.894740 2.128975 3.279068 4.281443 3.757165 18 H 2.807301 2.155954 3.325646 3.337362 2.340819 19 C 2.244742 3.933995 3.938010 2.244703 3.162415 20 H 3.088732 4.297391 4.302270 3.088817 4.046221 21 H 2.864633 4.847486 4.850811 2.864231 3.565482 22 O 1.392894 2.931182 3.855915 2.259608 2.109763 23 O 2.259489 3.852295 2.934163 1.392718 3.257735 6 7 8 9 10 6 H 0.000000 7 C 3.975039 0.000000 8 H 4.831048 1.087084 0.000000 9 C 3.464329 1.411434 2.167312 0.000000 10 H 4.078782 2.167280 2.490675 1.087079 0.000000 11 H 2.635821 3.385443 4.268880 2.134947 2.458031 12 H 4.485002 2.134997 2.458303 3.385407 4.269011 13 C 2.777988 2.922911 4.009479 2.518706 3.492062 14 H 3.756699 3.501788 4.544329 3.006474 3.868022 15 H 2.339334 3.843952 4.922189 3.386997 4.289248 16 C 3.453281 2.518184 3.491644 2.922054 4.008579 17 H 4.502576 3.003342 3.865137 3.497191 4.539107 18 H 3.438145 3.387552 4.289672 3.845273 4.923800 19 C 3.162174 3.693393 3.828750 3.696002 3.833525 20 H 4.046180 3.738726 3.604253 3.742038 3.610634 21 H 3.564587 4.756133 4.886800 4.758285 4.890839 22 O 3.257594 3.068773 3.223950 3.558244 4.014977 23 O 2.109719 3.554109 4.008568 3.068548 3.224317 11 12 13 14 15 11 H 0.000000 12 H 4.890768 0.000000 13 C 2.218841 3.541288 0.000000 14 H 2.585398 4.224652 1.098724 0.000000 15 H 2.505628 4.209961 1.098344 1.746823 0.000000 16 C 3.541385 2.218989 1.557525 2.181084 2.203718 17 H 4.221677 2.586845 2.181090 2.279223 2.898326 18 H 4.213007 2.504769 2.203590 2.895638 2.343320 19 C 4.315418 4.308708 4.822585 5.826693 5.003396 20 H 4.653746 4.645590 5.374929 6.291036 5.717895 21 H 5.131520 5.125703 5.639718 6.681846 5.652527 22 O 4.543075 3.066977 4.375040 5.405762 4.641202 23 O 3.072860 4.537834 3.947727 4.900086 4.024830 16 17 18 19 20 16 C 0.000000 17 H 1.098729 0.000000 18 H 1.098304 1.746932 0.000000 19 C 4.822270 5.824868 5.006605 0.000000 20 H 5.373806 6.287579 5.719835 1.093581 0.000000 21 H 5.639960 6.681123 5.656661 1.104504 1.806912 22 O 3.946771 4.898371 4.026030 1.420401 2.062567 23 O 4.375910 5.404943 4.646679 1.420677 2.062579 21 22 23 21 H 0.000000 22 O 2.074818 0.000000 23 O 2.075013 2.288260 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 -0.755799 0.691968 -0.889390 2 6 0 1.100858 1.366042 0.289378 3 6 0 1.105104 -1.366845 0.284482 4 6 0 -0.756063 -0.691464 -0.890333 5 1 0 -0.450062 1.346974 -1.693696 6 1 0 -0.450957 -1.345628 -1.695551 7 6 0 0.812648 0.702801 1.468019 8 1 0 0.368469 1.240148 2.302115 9 6 0 0.815281 -0.708629 1.465533 10 1 0 0.373431 -1.250519 2.297918 11 1 0 0.967987 -2.445929 0.234083 12 1 0 0.960237 2.444826 0.242549 13 6 0 2.083010 -0.775899 -0.709833 14 1 0 3.088712 -1.137261 -0.454538 15 1 0 1.881363 -1.165839 -1.716632 16 6 0 2.082597 0.781619 -0.705059 17 1 0 3.087087 1.141935 -0.443565 18 1 0 1.884553 1.177469 -1.710222 19 6 0 -2.587381 -0.000211 0.208364 20 1 0 -2.853908 -0.000631 1.268969 21 1 0 -3.495616 -0.000379 -0.420156 22 8 0 -1.798028 1.144039 -0.083447 23 8 0 -1.797326 -1.144221 -0.083832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532916 0.9988771 0.9272852 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 649.1179473178 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000440 0.000004 0.000184 Ang= 0.05 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=164757868. 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) = -500.490586300 A.U. after 11 cycles NFock= 11 Conv=0.71D-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 -0.000013798 -0.000049858 -0.000000449 2 6 -0.000001541 -0.000032370 -0.000006533 3 6 -0.000006297 0.000041195 0.000040121 4 6 0.000011513 0.000040263 -0.000058250 5 1 -0.000014350 -0.000012221 -0.000017908 6 1 0.000019369 0.000002890 0.000000579 7 6 0.000012869 0.000018346 0.000009269 8 1 -0.000003232 -0.000002509 -0.000004702 9 6 0.000003438 -0.000022208 -0.000033578 10 1 -0.000004119 -0.000001907 -0.000001677 11 1 -0.000005785 0.000001062 -0.000003988 12 1 0.000013496 0.000001527 0.000007823 13 6 -0.000021056 -0.000057582 0.000009161 14 1 -0.000008760 -0.000022243 -0.000007757 15 1 0.000000669 -0.000011336 0.000007571 16 6 -0.000002350 0.000062505 0.000011992 17 1 -0.000008398 0.000021760 -0.000015678 18 1 -0.000002627 0.000012410 0.000004153 19 6 -0.000018630 -0.000078530 -0.000017140 20 1 0.000000423 0.000004459 0.000007670 21 1 -0.000008067 -0.000005559 0.000001172 22 8 0.000057691 0.000042538 0.000032913 23 8 -0.000000457 0.000047364 0.000035238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078530 RMS 0.000024753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069334 RMS 0.000012750 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 7 8 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03877 0.00050 0.00240 0.00337 0.00523 Eigenvalues --- 0.01345 0.01445 0.01499 0.01602 0.02304 Eigenvalues --- 0.02395 0.02531 0.02834 0.03215 0.03537 Eigenvalues --- 0.03623 0.04080 0.04363 0.04646 0.05183 Eigenvalues --- 0.05189 0.05473 0.07140 0.07201 0.07504 Eigenvalues --- 0.07524 0.07943 0.08524 0.09171 0.09480 Eigenvalues --- 0.09556 0.10120 0.10657 0.10971 0.11803 Eigenvalues --- 0.11868 0.12644 0.14569 0.18599 0.18979 Eigenvalues --- 0.23092 0.25516 0.25773 0.25893 0.28658 Eigenvalues --- 0.29215 0.29885 0.30412 0.31512 0.31911 Eigenvalues --- 0.31962 0.32754 0.33968 0.35266 0.35273 Eigenvalues --- 0.35974 0.36065 0.37350 0.38793 0.39100 Eigenvalues --- 0.41572 0.41587 0.43840 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D21 1 0.56309 0.56089 -0.17550 0.17407 0.15486 D63 R2 D50 D27 D31 1 -0.15368 -0.12341 -0.11749 0.11746 -0.11183 RFO step: Lambda0=3.339778926D-09 Lambda=-6.26782747D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00230199 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34680 0.00001 0.00000 0.00157 0.00157 4.34837 R2 2.61431 -0.00005 0.00000 -0.00007 -0.00007 2.61424 R3 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R4 2.63219 0.00000 0.00000 -0.00011 -0.00011 2.63208 R5 2.61312 0.00000 0.00000 -0.00007 -0.00007 2.61305 R6 2.05776 0.00000 0.00000 0.00002 0.00002 2.05778 R7 2.86234 -0.00003 0.00000 -0.00012 -0.00012 2.86221 R8 4.35059 -0.00002 0.00000 -0.00212 -0.00212 4.34847 R9 2.61311 -0.00003 0.00000 -0.00007 -0.00007 2.61304 R10 2.05777 0.00000 0.00000 -0.00001 -0.00001 2.05777 R11 2.86228 -0.00003 0.00000 -0.00004 -0.00004 2.86224 R12 2.04352 0.00000 0.00000 0.00003 0.00003 2.04355 R13 2.63185 0.00001 0.00000 0.00041 0.00041 2.63227 R14 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05427 R15 2.66722 0.00001 0.00000 0.00001 0.00001 2.66724 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R18 2.07557 0.00000 0.00000 -0.00006 -0.00006 2.07551 R19 2.94330 0.00007 0.00000 0.00027 0.00027 2.94357 R20 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07628 R21 2.07549 0.00000 0.00000 0.00005 0.00005 2.07554 R22 2.06657 0.00001 0.00000 -0.00002 -0.00002 2.06655 R23 2.08721 0.00001 0.00000 0.00004 0.00004 2.08725 R24 2.68417 0.00005 0.00000 0.00046 0.00046 2.68463 R25 2.68469 -0.00004 0.00000 -0.00051 -0.00051 2.68418 A1 1.86873 0.00000 0.00000 -0.00036 -0.00036 1.86837 A2 1.54624 0.00001 0.00000 -0.00040 -0.00040 1.54584 A3 1.78476 -0.00002 0.00000 0.00027 0.00027 1.78503 A4 2.22088 -0.00001 0.00000 -0.00001 -0.00001 2.22086 A5 1.90160 0.00001 0.00000 -0.00002 -0.00002 1.90158 A6 2.03232 0.00000 0.00000 0.00035 0.00035 2.03267 A7 1.69916 0.00000 0.00000 -0.00071 -0.00071 1.69845 A8 1.73559 0.00001 0.00000 0.00070 0.00070 1.73629 A9 1.64451 0.00000 0.00000 -0.00077 -0.00077 1.64374 A10 2.07706 0.00000 0.00000 -0.00013 -0.00013 2.07693 A11 2.10555 0.00001 0.00000 0.00069 0.00068 2.10623 A12 2.02385 -0.00001 0.00000 -0.00022 -0.00022 2.02363 A13 1.69790 0.00000 0.00000 0.00072 0.00072 1.69862 A14 1.73685 0.00000 0.00000 -0.00067 -0.00067 1.73618 A15 1.64335 -0.00001 0.00000 0.00073 0.00073 1.64409 A16 2.07698 0.00000 0.00000 0.00002 0.00002 2.07699 A17 2.10632 0.00001 0.00000 -0.00041 -0.00041 2.10591 A18 2.02366 -0.00001 0.00000 0.00006 0.00006 2.02371 A19 1.86801 0.00001 0.00000 0.00037 0.00036 1.86837 A20 2.22105 0.00000 0.00000 -0.00010 -0.00010 2.22094 A21 1.90163 0.00000 0.00000 -0.00011 -0.00011 1.90153 A22 1.54521 0.00000 0.00000 0.00091 0.00091 1.54613 A23 1.78599 -0.00003 0.00000 -0.00114 -0.00113 1.78486 A24 2.03251 0.00001 0.00000 0.00005 0.00005 2.03256 A25 2.09679 0.00000 0.00000 -0.00015 -0.00015 2.09664 A26 2.06888 0.00000 0.00000 0.00008 0.00008 2.06896 A27 2.09026 0.00000 0.00000 -0.00003 -0.00003 2.09023 A28 2.06906 0.00000 0.00000 -0.00016 -0.00016 2.06890 A29 2.09660 0.00000 0.00000 0.00013 0.00013 2.09672 A30 2.09021 0.00000 0.00000 0.00005 0.00005 2.09026 A31 1.88611 -0.00001 0.00000 -0.00025 -0.00025 1.88586 A32 1.92272 -0.00001 0.00000 0.00008 0.00008 1.92279 A33 1.96922 0.00000 0.00000 -0.00002 -0.00002 1.96920 A34 1.83825 -0.00001 0.00000 0.00003 0.00003 1.83827 A35 1.90543 0.00002 0.00000 0.00020 0.00020 1.90563 A36 1.93669 0.00001 0.00000 -0.00003 -0.00003 1.93667 A37 1.96928 -0.00002 0.00000 -0.00013 -0.00014 1.96914 A38 1.88575 0.00000 0.00000 0.00032 0.00032 1.88607 A39 1.92295 0.00000 0.00000 -0.00027 -0.00027 1.92268 A40 1.90543 0.00002 0.00000 0.00022 0.00022 1.90565 A41 1.93656 0.00002 0.00000 0.00013 0.00013 1.93669 A42 1.83845 -0.00001 0.00000 -0.00026 -0.00026 1.83819 A43 1.92995 0.00000 0.00000 0.00013 0.00013 1.93008 A44 1.91240 0.00000 0.00000 -0.00033 -0.00033 1.91207 A45 1.91208 0.00000 0.00000 0.00030 0.00030 1.91238 A46 1.91791 0.00001 0.00000 0.00002 0.00002 1.91794 A47 1.91785 0.00000 0.00000 0.00002 0.00002 1.91787 A48 1.87277 -0.00002 0.00000 -0.00016 -0.00016 1.87260 A49 1.84755 -0.00001 0.00000 -0.00041 -0.00041 1.84714 A50 1.84741 0.00002 0.00000 -0.00013 -0.00013 1.84728 D1 -0.99445 0.00000 0.00000 -0.00277 -0.00277 -0.99722 D2 -3.10872 0.00000 0.00000 -0.00262 -0.00262 -3.11134 D3 1.12881 0.00001 0.00000 -0.00234 -0.00234 1.12647 D4 3.04179 0.00000 0.00000 -0.00253 -0.00253 3.03927 D5 0.92752 0.00000 0.00000 -0.00237 -0.00237 0.92515 D6 -1.11813 0.00001 0.00000 -0.00209 -0.00209 -1.12023 D7 1.00366 0.00000 0.00000 -0.00281 -0.00281 1.00085 D8 -1.11061 0.00000 0.00000 -0.00266 -0.00266 -1.11327 D9 3.12692 0.00001 0.00000 -0.00238 -0.00238 3.12454 D10 -0.00232 0.00001 0.00000 0.00315 0.00315 0.00082 D11 -1.77381 0.00000 0.00000 0.00166 0.00166 -1.77215 D12 1.91681 -0.00002 0.00000 0.00197 0.00197 1.91878 D13 1.77107 0.00002 0.00000 0.00231 0.00231 1.77337 D14 -0.00042 0.00001 0.00000 0.00082 0.00082 0.00040 D15 -2.59298 -0.00001 0.00000 0.00113 0.00113 -2.59186 D16 -1.92037 0.00003 0.00000 0.00302 0.00302 -1.91735 D17 2.59132 0.00002 0.00000 0.00154 0.00154 2.59286 D18 -0.00123 0.00000 0.00000 0.00184 0.00184 0.00061 D19 -2.15869 0.00000 0.00000 -0.00254 -0.00254 -2.16123 D20 -0.18482 -0.00001 0.00000 -0.00283 -0.00283 -0.18765 D21 2.47361 0.00000 0.00000 -0.00232 -0.00232 2.47130 D22 -1.73946 0.00000 0.00000 -0.00024 -0.00024 -1.73970 D23 1.15290 -0.00001 0.00000 -0.00069 -0.00069 1.15220 D24 0.09508 0.00001 0.00000 0.00012 0.00012 0.09520 D25 2.98744 0.00000 0.00000 -0.00033 -0.00033 2.98710 D26 2.80945 0.00000 0.00000 0.00096 0.00096 2.81041 D27 -0.58138 -0.00001 0.00000 0.00051 0.00051 -0.58088 D28 -1.21174 0.00000 0.00000 -0.00264 -0.00264 -1.21438 D29 2.96320 -0.00001 0.00000 -0.00305 -0.00305 2.96015 D30 0.96330 0.00001 0.00000 -0.00277 -0.00277 0.96053 D31 0.55320 0.00000 0.00000 -0.00382 -0.00382 0.54938 D32 -1.55504 -0.00001 0.00000 -0.00423 -0.00423 -1.55927 D33 2.72824 0.00000 0.00000 -0.00395 -0.00395 2.72429 D34 -3.00323 0.00000 0.00000 -0.00300 -0.00299 -3.00622 D35 1.17172 -0.00001 0.00000 -0.00340 -0.00340 1.16832 D36 -0.82818 0.00000 0.00000 -0.00313 -0.00313 -0.83131 D37 0.99846 -0.00001 0.00000 -0.00268 -0.00268 0.99578 D38 -3.03813 0.00000 0.00000 -0.00238 -0.00238 -3.04051 D39 -0.99995 0.00000 0.00000 -0.00221 -0.00221 -1.00215 D40 3.11263 -0.00001 0.00000 -0.00264 -0.00264 3.10999 D41 -0.92397 0.00000 0.00000 -0.00233 -0.00233 -0.92630 D42 1.11421 0.00000 0.00000 -0.00216 -0.00216 1.11205 D43 -1.12515 -0.00002 0.00000 -0.00253 -0.00253 -1.12768 D44 1.12144 -0.00001 0.00000 -0.00222 -0.00222 1.11922 D45 -3.12356 -0.00001 0.00000 -0.00205 -0.00205 -3.12561 D46 -1.15173 0.00000 0.00000 -0.00072 -0.00072 -1.15245 D47 1.74034 0.00000 0.00000 -0.00063 -0.00063 1.73971 D48 -2.98698 0.00000 0.00000 -0.00037 -0.00037 -2.98734 D49 -0.09491 0.00000 0.00000 -0.00028 -0.00028 -0.09518 D50 0.58058 0.00000 0.00000 0.00050 0.00050 0.58108 D51 -2.81054 0.00000 0.00000 0.00059 0.00059 -2.80995 D52 -2.95965 0.00001 0.00000 -0.00252 -0.00252 -2.96217 D53 -0.95991 0.00000 0.00000 -0.00259 -0.00259 -0.96250 D54 1.21509 0.00000 0.00000 -0.00258 -0.00258 1.21251 D55 1.56064 0.00001 0.00000 -0.00374 -0.00374 1.55690 D56 -2.72281 0.00000 0.00000 -0.00381 -0.00381 -2.72662 D57 -0.54781 0.00000 0.00000 -0.00380 -0.00380 -0.55161 D58 -1.16737 0.00001 0.00000 -0.00289 -0.00289 -1.17026 D59 0.83237 -0.00001 0.00000 -0.00296 -0.00296 0.82941 D60 3.00737 -0.00001 0.00000 -0.00295 -0.00295 3.00442 D61 0.18672 0.00001 0.00000 0.00001 0.00001 0.18673 D62 2.16036 0.00001 0.00000 -0.00015 -0.00015 2.16021 D63 -2.47242 0.00000 0.00000 0.00032 0.00032 -2.47210 D64 -0.00070 0.00000 0.00000 0.00108 0.00108 0.00038 D65 -2.89370 0.00001 0.00000 0.00098 0.00098 -2.89272 D66 2.89261 0.00000 0.00000 0.00061 0.00061 2.89322 D67 -0.00039 0.00000 0.00000 0.00051 0.00051 0.00012 D68 -0.00355 0.00000 0.00000 0.00505 0.00505 0.00150 D69 2.09343 0.00000 0.00000 0.00551 0.00551 2.09894 D70 -2.17113 0.00001 0.00000 0.00540 0.00540 -2.16573 D71 -2.10094 0.00000 0.00000 0.00524 0.00524 -2.09570 D72 -0.00396 0.00000 0.00000 0.00571 0.00571 0.00175 D73 2.01466 0.00001 0.00000 0.00560 0.00560 2.02026 D74 2.16380 0.00000 0.00000 0.00511 0.00511 2.16890 D75 -2.02241 -0.00001 0.00000 0.00558 0.00558 -2.01684 D76 -0.00379 0.00000 0.00000 0.00547 0.00547 0.00167 D77 2.37346 0.00000 0.00000 0.00293 0.00293 2.37639 D78 -1.78584 0.00000 0.00000 0.00290 0.00290 -1.78294 D79 0.29881 0.00001 0.00000 0.00284 0.00285 0.30165 D80 -2.37440 0.00000 0.00000 -0.00144 -0.00144 -2.37584 D81 1.78514 0.00000 0.00000 -0.00181 -0.00181 1.78333 D82 -0.29954 -0.00001 0.00000 -0.00176 -0.00176 -0.30130 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.010131 0.001800 NO RMS Displacement 0.002302 0.001200 NO Predicted change in Energy=-3.117357D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716799 0.692577 -0.870341 2 6 0 1.107998 1.366300 0.358924 3 6 0 1.107753 -1.366472 0.357247 4 6 0 -0.716431 -0.690817 -0.871964 5 1 0 -0.389116 1.348105 -1.665540 6 1 0 -0.388104 -1.344371 -1.668517 7 6 0 0.785504 0.704920 1.529659 8 1 0 0.318937 1.244119 2.350215 9 6 0 0.785142 -0.706520 1.528747 10 1 0 0.318209 -1.246573 2.348538 11 1 0 0.970194 -2.445358 0.303963 12 1 0 0.970717 2.445299 0.307142 13 6 0 2.115942 -0.778386 -0.608063 14 1 0 3.113155 -1.139020 -0.320475 15 1 0 1.945676 -1.171338 -1.619443 16 6 0 2.115264 0.779282 -0.607975 17 1 0 3.112652 1.140775 -0.322092 18 1 0 1.942962 1.172229 -1.619029 19 6 0 -2.578883 -0.000840 0.173593 20 1 0 -2.877364 -0.002185 1.225641 21 1 0 -3.467621 -0.000002 -0.482239 22 8 0 -1.780623 1.143755 -0.092706 23 8 0 -1.780579 -1.144344 -0.095969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.301060 0.000000 3 C 3.012580 2.732773 0.000000 4 C 1.383394 3.012533 2.301112 0.000000 5 H 1.081405 2.517963 3.701515 2.212261 0.000000 6 H 2.212302 3.700889 2.518292 1.081402 2.692478 7 C 2.831442 1.382768 2.401887 3.157797 3.464494 8 H 3.427671 2.145411 3.377772 3.898513 4.079025 9 C 3.157359 2.401938 1.382761 2.831674 3.975404 10 H 3.897785 3.377787 2.145460 3.427970 4.831717 11 H 3.751209 3.814544 1.088924 2.702947 4.485201 12 H 2.703000 1.088928 3.814562 3.751264 2.635233 13 C 3.202646 2.559433 1.514632 2.845988 3.451890 14 H 4.280846 3.280071 2.129008 3.894965 4.501210 15 H 3.335281 3.324943 2.155804 2.806499 3.435254 16 C 2.845511 1.514619 2.559490 3.201465 2.777395 17 H 3.894374 2.129150 3.281373 4.280066 3.756357 18 H 2.804448 2.155719 3.323889 3.331879 2.339164 19 C 2.244545 3.936561 3.935730 2.244546 3.161826 20 H 3.089317 4.301984 4.300761 3.089303 4.046429 21 H 2.863095 4.848776 4.848301 2.863243 3.562975 22 O 1.392838 2.932171 3.853104 2.259513 2.109942 23 O 2.259548 3.854107 2.932100 1.392935 3.257611 6 7 8 9 10 6 H 0.000000 7 C 3.975586 0.000000 8 H 4.832225 1.087075 0.000000 9 C 3.464947 1.411441 2.167291 0.000000 10 H 4.079850 2.167315 2.490693 1.087079 0.000000 11 H 2.635873 3.385364 4.268902 2.134923 2.458141 12 H 4.484554 2.134893 2.458007 3.385368 4.268839 13 C 2.777616 2.922348 4.008886 2.518363 3.491781 14 H 3.757419 3.498724 4.540880 3.004384 3.866125 15 H 2.340700 3.844891 4.923302 3.387329 4.289427 16 C 3.449855 2.518586 3.491956 2.922741 4.009298 17 H 4.499345 3.005756 3.867396 3.500773 4.543194 18 H 3.430684 3.387082 4.289234 3.844312 4.922603 19 C 3.161955 3.695418 3.832098 3.694738 3.830846 20 H 4.046484 3.742864 3.610303 3.741913 3.608474 21 H 3.563427 4.757491 4.889648 4.757018 4.888737 22 O 3.257769 3.067515 3.222746 3.554683 4.009793 23 O 2.109954 3.556294 4.012050 3.068275 3.223504 11 12 13 14 15 11 H 0.000000 12 H 4.890658 0.000000 13 C 2.218856 3.541368 0.000000 14 H 2.586256 4.222710 1.098725 0.000000 15 H 2.504832 4.212165 1.098313 1.746817 0.000000 16 C 3.541344 2.218793 1.557668 2.181358 2.203802 17 H 4.224029 2.585653 2.181374 2.279796 2.896691 18 H 4.210832 2.505215 2.203832 2.897838 2.343568 19 C 4.311451 4.312899 4.822546 5.825706 5.005665 20 H 4.649977 4.652048 5.375692 6.290404 5.720414 21 H 5.127581 5.128495 5.638962 6.680579 5.654117 22 O 4.539391 3.069815 4.375321 5.404812 4.644984 23 O 3.069093 4.540668 3.947030 4.898884 4.025752 16 17 18 19 20 16 C 0.000000 17 H 1.098722 0.000000 18 H 1.098328 1.746771 0.000000 19 C 4.822288 5.826025 5.003666 0.000000 20 H 5.375796 6.291433 5.718999 1.093571 0.000000 21 H 5.638413 6.680345 5.651622 1.104523 1.807004 22 O 3.946679 4.898649 4.024370 1.420645 2.062538 23 O 4.374938 5.405240 4.642304 1.420407 2.062551 21 22 23 21 H 0.000000 22 O 2.075061 0.000000 23 O 2.074810 2.288101 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 -0.755885 0.691727 -0.889810 2 6 0 1.103301 1.366468 0.286212 3 6 0 1.102528 -1.366304 0.287665 4 6 0 -0.755807 -0.691667 -0.889862 5 1 0 -0.450869 1.346283 -1.694768 6 1 0 -0.450416 -1.346195 -1.694697 7 6 0 0.814167 0.706487 1.466412 8 1 0 0.371255 1.246716 2.299308 9 6 0 0.813530 -0.704953 1.467124 10 1 0 0.370041 -1.243977 2.300498 11 1 0 0.963318 -2.445221 0.239554 12 1 0 0.964791 2.445436 0.237128 13 6 0 2.082918 -0.779527 -0.706639 14 1 0 3.087853 -1.140041 -0.447159 15 1 0 1.883845 -1.173592 -1.712310 16 6 0 2.082517 0.778140 -0.708313 17 1 0 3.087706 1.139751 -0.451366 18 1 0 1.881557 1.169974 -1.714497 19 6 0 -2.587603 -0.000114 0.207527 20 1 0 -2.855999 -0.000201 1.267651 21 1 0 -3.494660 0.000163 -0.422726 22 8 0 -1.797050 1.144011 -0.082708 23 8 0 -1.797502 -1.144090 -0.083356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534106 0.9989962 0.9273832 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 649.1377451393 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001044 0.000022 0.000285 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.490586497 A.U. after 8 cycles NFock= 8 Conv=0.93D-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 0.000004418 0.000002769 -0.000002595 2 6 0.000001496 0.000007942 0.000004747 3 6 0.000000905 -0.000004566 -0.000002564 4 6 -0.000040514 -0.000001132 0.000011379 5 1 0.000006499 0.000001717 0.000003463 6 1 -0.000006165 0.000003265 -0.000001454 7 6 -0.000002468 -0.000001367 0.000000551 8 1 0.000001664 0.000001006 0.000000999 9 6 -0.000003265 0.000003007 -0.000000196 10 1 0.000000059 0.000001685 -0.000000795 11 1 0.000000107 -0.000000397 0.000001121 12 1 0.000000283 0.000000599 0.000000750 13 6 -0.000003251 0.000001270 -0.000002778 14 1 0.000001001 0.000000745 -0.000003008 15 1 -0.000003307 0.000002410 -0.000002185 16 6 0.000001380 -0.000005661 -0.000004000 17 1 0.000000152 -0.000002913 0.000002051 18 1 0.000000342 -0.000000767 -0.000002034 19 6 0.000008502 0.000079884 -0.000012531 20 1 0.000002638 -0.000008742 0.000000388 21 1 -0.000006800 0.000010921 0.000006345 22 8 -0.000035576 -0.000050103 -0.000001484 23 8 0.000071901 -0.000041573 0.000003830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079884 RMS 0.000016931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052265 RMS 0.000007173 Search for a saddle point. Step number 14 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 7 8 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03874 0.00050 0.00238 0.00338 0.00539 Eigenvalues --- 0.01346 0.01445 0.01499 0.01602 0.02304 Eigenvalues --- 0.02402 0.02533 0.02832 0.03213 0.03535 Eigenvalues --- 0.03625 0.04080 0.04363 0.04645 0.05180 Eigenvalues --- 0.05190 0.05473 0.07110 0.07200 0.07504 Eigenvalues --- 0.07516 0.07943 0.08524 0.09162 0.09501 Eigenvalues --- 0.09558 0.10119 0.10657 0.10974 0.11804 Eigenvalues --- 0.11867 0.12646 0.14570 0.18600 0.18977 Eigenvalues --- 0.23101 0.25516 0.25761 0.25893 0.28657 Eigenvalues --- 0.29219 0.29885 0.30412 0.31512 0.31911 Eigenvalues --- 0.31951 0.32754 0.33969 0.35266 0.35273 Eigenvalues --- 0.35975 0.36065 0.37364 0.38793 0.39103 Eigenvalues --- 0.41574 0.41581 0.43840 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D21 1 0.56466 0.55942 -0.17497 0.17460 0.15432 D63 R2 D50 D27 D11 1 -0.15432 -0.12337 -0.11770 0.11704 0.11204 RFO step: Lambda0=1.622347499D-10 Lambda=-8.87965121D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044851 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34837 0.00000 0.00000 0.00000 0.00000 4.34837 R2 2.61424 0.00000 0.00000 0.00001 0.00001 2.61424 R3 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R4 2.63208 0.00000 0.00000 0.00004 0.00004 2.63212 R5 2.61305 0.00000 0.00000 0.00000 0.00000 2.61306 R6 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86221 0.00000 0.00000 0.00002 0.00002 2.86224 R8 4.34847 -0.00001 0.00000 -0.00012 -0.00012 4.34835 R9 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R12 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.63227 -0.00004 0.00000 -0.00014 -0.00014 2.63212 R14 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R15 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R18 2.07551 0.00000 0.00000 0.00001 0.00001 2.07552 R19 2.94357 0.00000 0.00000 -0.00002 -0.00002 2.94355 R20 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R22 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R23 2.08725 0.00000 0.00000 0.00001 0.00001 2.08725 R24 2.68463 -0.00005 0.00000 -0.00029 -0.00029 2.68434 R25 2.68418 0.00005 0.00000 0.00028 0.00028 2.68446 A1 1.86837 0.00000 0.00000 0.00000 0.00000 1.86837 A2 1.54584 0.00000 0.00000 0.00005 0.00005 1.54590 A3 1.78503 0.00000 0.00000 -0.00006 -0.00006 1.78497 A4 2.22086 0.00000 0.00000 0.00008 0.00008 2.22094 A5 1.90158 0.00000 0.00000 -0.00004 -0.00004 1.90154 A6 2.03267 0.00000 0.00000 -0.00004 -0.00004 2.03263 A7 1.69845 0.00000 0.00000 0.00004 0.00004 1.69849 A8 1.73629 0.00000 0.00000 -0.00005 -0.00005 1.73624 A9 1.64374 0.00000 0.00000 0.00008 0.00008 1.64382 A10 2.07693 0.00000 0.00000 0.00003 0.00003 2.07696 A11 2.10623 0.00000 0.00000 -0.00010 -0.00010 2.10613 A12 2.02363 0.00000 0.00000 0.00004 0.00004 2.02367 A13 1.69862 0.00000 0.00000 -0.00009 -0.00009 1.69854 A14 1.73618 0.00000 0.00000 0.00007 0.00007 1.73625 A15 1.64409 0.00000 0.00000 -0.00006 -0.00006 1.64403 A16 2.07699 0.00000 0.00000 -0.00004 -0.00004 2.07695 A17 2.10591 0.00000 0.00000 0.00009 0.00009 2.10600 A18 2.02371 0.00000 0.00000 -0.00002 -0.00002 2.02370 A19 1.86837 0.00000 0.00000 0.00001 0.00001 1.86839 A20 2.22094 0.00000 0.00000 -0.00009 -0.00009 2.22085 A21 1.90153 0.00001 0.00000 0.00005 0.00005 1.90158 A22 1.54613 0.00000 0.00000 -0.00002 -0.00002 1.54611 A23 1.78486 -0.00001 0.00000 -0.00002 -0.00002 1.78484 A24 2.03256 0.00000 0.00000 0.00005 0.00005 2.03261 A25 2.09664 0.00000 0.00000 0.00003 0.00003 2.09667 A26 2.06896 0.00000 0.00000 -0.00001 -0.00001 2.06895 A27 2.09023 0.00000 0.00000 0.00002 0.00002 2.09024 A28 2.06890 0.00000 0.00000 0.00002 0.00002 2.06892 A29 2.09672 0.00000 0.00000 -0.00003 -0.00003 2.09670 A30 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09024 A31 1.88586 0.00000 0.00000 0.00007 0.00007 1.88593 A32 1.92279 0.00000 0.00000 -0.00002 -0.00002 1.92277 A33 1.96920 0.00000 0.00000 -0.00002 -0.00002 1.96918 A34 1.83827 0.00000 0.00000 -0.00001 -0.00001 1.83826 A35 1.90563 0.00000 0.00000 -0.00002 -0.00002 1.90561 A36 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A37 1.96914 0.00000 0.00000 0.00003 0.00003 1.96917 A38 1.88607 0.00000 0.00000 -0.00006 -0.00006 1.88601 A39 1.92268 0.00000 0.00000 0.00004 0.00004 1.92271 A40 1.90565 0.00000 0.00000 -0.00003 -0.00003 1.90562 A41 1.93669 0.00000 0.00000 -0.00002 -0.00002 1.93667 A42 1.83819 0.00000 0.00000 0.00004 0.00004 1.83823 A43 1.93008 0.00000 0.00000 -0.00004 -0.00004 1.93004 A44 1.91207 0.00000 0.00000 0.00016 0.00016 1.91223 A45 1.91238 -0.00001 0.00000 -0.00020 -0.00020 1.91218 A46 1.91794 0.00000 0.00000 0.00001 0.00001 1.91794 A47 1.91787 0.00001 0.00000 0.00007 0.00007 1.91795 A48 1.87260 0.00000 0.00000 0.00001 0.00001 1.87261 A49 1.84714 0.00001 0.00000 0.00011 0.00011 1.84725 A50 1.84728 -0.00001 0.00000 -0.00007 -0.00007 1.84721 D1 -0.99722 0.00000 0.00000 0.00056 0.00056 -0.99666 D2 -3.11134 0.00000 0.00000 0.00053 0.00053 -3.11081 D3 1.12647 0.00000 0.00000 0.00048 0.00048 1.12695 D4 3.03927 0.00000 0.00000 0.00046 0.00046 3.03973 D5 0.92515 0.00000 0.00000 0.00043 0.00043 0.92558 D6 -1.12023 0.00000 0.00000 0.00038 0.00038 -1.11985 D7 1.00085 0.00000 0.00000 0.00049 0.00049 1.00134 D8 -1.11327 0.00000 0.00000 0.00046 0.00046 -1.11281 D9 3.12454 -0.00001 0.00000 0.00041 0.00041 3.12495 D10 0.00082 0.00000 0.00000 -0.00064 -0.00064 0.00018 D11 -1.77215 0.00000 0.00000 -0.00059 -0.00059 -1.77274 D12 1.91878 -0.00001 0.00000 -0.00064 -0.00064 1.91814 D13 1.77337 0.00000 0.00000 -0.00054 -0.00054 1.77284 D14 0.00040 0.00000 0.00000 -0.00048 -0.00048 -0.00008 D15 -2.59186 -0.00001 0.00000 -0.00053 -0.00053 -2.59239 D16 -1.91735 0.00000 0.00000 -0.00056 -0.00056 -1.91791 D17 2.59286 0.00000 0.00000 -0.00050 -0.00050 2.59236 D18 0.00061 -0.00001 0.00000 -0.00055 -0.00055 0.00005 D19 -2.16123 0.00000 0.00000 0.00056 0.00056 -2.16067 D20 -0.18765 0.00000 0.00000 0.00052 0.00052 -0.18713 D21 2.47130 0.00000 0.00000 0.00054 0.00054 2.47184 D22 -1.73970 0.00000 0.00000 -0.00004 -0.00004 -1.73974 D23 1.15220 0.00000 0.00000 0.00010 0.00010 1.15230 D24 0.09520 0.00000 0.00000 -0.00007 -0.00007 0.09513 D25 2.98710 0.00000 0.00000 0.00007 0.00007 2.98717 D26 2.81041 0.00000 0.00000 -0.00015 -0.00015 2.81026 D27 -0.58088 0.00000 0.00000 -0.00001 -0.00001 -0.58089 D28 -1.21438 0.00000 0.00000 0.00058 0.00058 -1.21380 D29 2.96015 0.00000 0.00000 0.00064 0.00064 2.96079 D30 0.96053 0.00000 0.00000 0.00061 0.00061 0.96114 D31 0.54938 0.00000 0.00000 0.00067 0.00067 0.55005 D32 -1.55927 0.00000 0.00000 0.00073 0.00073 -1.55855 D33 2.72429 0.00000 0.00000 0.00069 0.00069 2.72498 D34 -3.00622 0.00000 0.00000 0.00059 0.00059 -3.00563 D35 1.16832 0.00000 0.00000 0.00065 0.00065 1.16897 D36 -0.83131 0.00000 0.00000 0.00062 0.00062 -0.83069 D37 0.99578 0.00000 0.00000 0.00057 0.00057 0.99635 D38 -3.04051 0.00000 0.00000 0.00047 0.00047 -3.04004 D39 -1.00215 0.00000 0.00000 0.00052 0.00052 -1.00164 D40 3.10999 0.00000 0.00000 0.00052 0.00052 3.11051 D41 -0.92630 0.00000 0.00000 0.00042 0.00042 -0.92588 D42 1.11205 0.00000 0.00000 0.00047 0.00047 1.11252 D43 -1.12768 0.00000 0.00000 0.00050 0.00050 -1.12718 D44 1.11922 0.00000 0.00000 0.00040 0.00040 1.11962 D45 -3.12561 0.00000 0.00000 0.00045 0.00045 -3.12516 D46 -1.15245 0.00000 0.00000 0.00009 0.00009 -1.15236 D47 1.73971 0.00000 0.00000 -0.00002 -0.00002 1.73969 D48 -2.98734 0.00000 0.00000 0.00006 0.00006 -2.98728 D49 -0.09518 0.00000 0.00000 -0.00004 -0.00004 -0.09523 D50 0.58108 0.00000 0.00000 -0.00002 -0.00002 0.58106 D51 -2.80995 0.00000 0.00000 -0.00013 -0.00013 -2.81007 D52 -2.96217 0.00000 0.00000 0.00057 0.00057 -2.96160 D53 -0.96250 0.00000 0.00000 0.00059 0.00059 -0.96191 D54 1.21251 0.00000 0.00000 0.00056 0.00056 1.21306 D55 1.55690 0.00000 0.00000 0.00069 0.00069 1.55759 D56 -2.72662 0.00000 0.00000 0.00071 0.00071 -2.72591 D57 -0.55161 0.00000 0.00000 0.00068 0.00068 -0.55093 D58 -1.17026 0.00000 0.00000 0.00062 0.00062 -1.16964 D59 0.82941 0.00000 0.00000 0.00064 0.00064 0.83004 D60 3.00442 0.00000 0.00000 0.00061 0.00061 3.00502 D61 0.18673 0.00001 0.00000 0.00031 0.00031 0.18704 D62 2.16021 0.00000 0.00000 0.00033 0.00033 2.16054 D63 -2.47210 0.00000 0.00000 0.00031 0.00031 -2.47179 D64 0.00038 0.00000 0.00000 -0.00030 -0.00030 0.00008 D65 -2.89272 0.00000 0.00000 -0.00019 -0.00019 -2.89291 D66 2.89322 0.00000 0.00000 -0.00016 -0.00016 2.89307 D67 0.00012 0.00000 0.00000 -0.00005 -0.00005 0.00007 D68 0.00150 0.00000 0.00000 -0.00092 -0.00092 0.00057 D69 2.09894 0.00000 0.00000 -0.00100 -0.00100 2.09794 D70 -2.16573 0.00000 0.00000 -0.00098 -0.00098 -2.16671 D71 -2.09570 0.00000 0.00000 -0.00099 -0.00099 -2.09668 D72 0.00175 0.00000 0.00000 -0.00106 -0.00106 0.00069 D73 2.02026 0.00000 0.00000 -0.00104 -0.00104 2.01922 D74 2.16890 0.00000 0.00000 -0.00097 -0.00097 2.16794 D75 -2.01684 0.00000 0.00000 -0.00104 -0.00104 -2.01788 D76 0.00167 0.00000 0.00000 -0.00102 -0.00102 0.00065 D77 2.37639 -0.00001 0.00000 -0.00048 -0.00048 2.37591 D78 -1.78294 -0.00001 0.00000 -0.00042 -0.00042 -1.78336 D79 0.30165 0.00000 0.00000 -0.00033 -0.00033 0.30132 D80 -2.37584 -0.00001 0.00000 -0.00007 -0.00007 -2.37591 D81 1.78333 0.00000 0.00000 0.00007 0.00007 1.78340 D82 -0.30130 -0.00001 0.00000 0.00001 0.00001 -0.30129 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001970 0.001800 NO RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-4.431699D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716699 0.692285 -0.870691 2 6 0 1.107743 1.366293 0.358943 3 6 0 1.107912 -1.366490 0.357169 4 6 0 -0.716493 -0.691113 -0.871750 5 1 0 -0.388763 1.347514 -1.666028 6 1 0 -0.388407 -1.344956 -1.668169 7 6 0 0.785198 0.704833 1.529621 8 1 0 0.318436 1.243914 2.350147 9 6 0 0.785231 -0.706602 1.528700 10 1 0 0.318436 -1.246771 2.348491 11 1 0 0.970573 -2.445408 0.303935 12 1 0 0.970249 2.445261 0.307115 13 6 0 2.115810 -0.778237 -0.608339 14 1 0 3.113102 -1.139134 -0.321359 15 1 0 1.945016 -1.170776 -1.619796 16 6 0 2.115400 0.779422 -0.607659 17 1 0 3.112693 1.140608 -0.321050 18 1 0 1.943738 1.172763 -1.618664 19 6 0 -2.578777 -0.000470 0.173668 20 1 0 -2.877020 -0.001368 1.225783 21 1 0 -3.467693 -0.000056 -0.481930 22 8 0 -1.780704 1.143863 -0.093503 23 8 0 -1.780397 -1.144239 -0.095318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.301059 0.000000 3 C 3.012540 2.732784 0.000000 4 C 1.383398 3.012534 2.301050 0.000000 5 H 1.081401 2.518013 3.701240 2.212303 0.000000 6 H 2.212261 3.701151 2.518219 1.081404 2.692471 7 C 2.831492 1.382770 2.401909 3.157581 3.464591 8 H 3.427768 2.145432 3.377787 3.898208 4.079280 9 C 3.157492 2.401924 1.382773 2.831532 3.975417 10 H 3.898022 3.377782 2.145453 3.427795 4.831853 11 H 3.751233 3.814566 1.088926 2.702958 4.484953 12 H 2.702951 1.088927 3.814565 3.751222 2.635386 13 C 3.202245 2.559461 1.514630 2.845860 3.451146 14 H 4.280565 3.280464 2.129056 3.894799 4.500513 15 H 3.334199 3.324629 2.155791 2.805937 3.433723 16 C 2.845621 1.514631 2.559466 3.201849 2.777356 17 H 3.894526 2.129118 3.280956 4.280320 3.756590 18 H 2.805039 2.155752 3.324203 3.332978 2.339517 19 C 2.244534 3.936090 3.935907 2.244546 3.161914 20 H 3.089231 4.301191 4.300899 3.089218 4.046415 21 H 2.863292 4.848566 4.848442 2.863323 3.563403 22 O 1.392857 2.932117 3.853451 2.259502 2.109931 23 O 2.259531 3.853632 2.931974 1.392860 3.257700 6 7 8 9 10 6 H 0.000000 7 C 3.975530 0.000000 8 H 4.832053 1.087078 0.000000 9 C 3.464807 1.411435 2.167299 0.000000 10 H 4.079561 2.167296 2.490686 1.087078 0.000000 11 H 2.635719 3.385364 4.268883 2.134911 2.458092 12 H 4.484801 2.134913 2.458063 3.385372 4.268861 13 C 2.777682 2.922481 4.009026 2.518433 3.491836 14 H 3.757237 3.499354 4.541588 3.004794 3.866503 15 H 2.340416 3.844725 4.923103 3.387268 4.289387 16 C 3.450611 2.518524 3.491912 2.922609 4.009159 17 H 4.500051 3.005348 3.867019 3.500120 4.542455 18 H 3.432238 3.387162 4.289304 3.844483 4.922811 19 C 3.161918 3.694914 3.831370 3.694765 3.831053 20 H 4.046403 3.742042 3.609136 3.741817 3.608662 21 H 3.563414 4.757129 4.889058 4.757016 4.888798 22 O 3.257650 3.067756 3.223015 3.555248 4.010592 23 O 2.109924 3.555527 4.011069 3.067802 3.223013 11 12 13 14 15 11 H 0.000000 12 H 4.890671 0.000000 13 C 2.218845 3.541371 0.000000 14 H 2.586074 4.223114 1.098725 0.000000 15 H 2.504989 4.211756 1.098318 1.746816 0.000000 16 C 3.541351 2.218829 1.557659 2.181338 2.203798 17 H 4.223600 2.585880 2.181347 2.279743 2.897017 18 H 4.211247 2.505106 2.203807 2.897461 2.343540 19 C 4.311911 4.312192 4.822407 5.825727 5.005081 20 H 4.650495 4.650959 5.375489 6.290447 5.719866 21 H 5.127917 5.128108 5.638887 6.680580 5.653560 22 O 4.539862 3.069507 4.375197 5.404936 4.644149 23 O 3.069247 4.540102 3.946844 4.898720 4.025350 16 17 18 19 20 16 C 0.000000 17 H 1.098723 0.000000 18 H 1.098324 1.746794 0.000000 19 C 4.822240 5.825773 5.004205 0.000000 20 H 5.375444 6.290744 5.719193 1.093570 0.000000 21 H 5.638645 6.680454 5.652543 1.104527 1.806981 22 O 3.946745 4.898685 4.024726 1.420493 2.062517 23 O 4.374951 5.404980 4.643087 1.420554 2.062533 21 22 23 21 H 0.000000 22 O 2.074935 0.000000 23 O 2.074992 2.288103 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 -0.755833 0.691779 -0.889831 2 6 0 1.102941 1.366402 0.286909 3 6 0 1.102787 -1.366383 0.286988 4 6 0 -0.755796 -0.691619 -0.889955 5 1 0 -0.450606 1.346430 -1.694626 6 1 0 -0.450580 -1.346041 -1.694946 7 6 0 0.813786 0.705772 1.466744 8 1 0 0.370626 1.245463 2.299859 9 6 0 0.813653 -0.705664 1.466782 10 1 0 0.370330 -1.245222 2.299896 11 1 0 0.963880 -2.445320 0.238420 12 1 0 0.964135 2.445351 0.238283 13 6 0 2.082850 -0.778903 -0.707219 14 1 0 3.087871 -1.139725 -0.448500 15 1 0 1.883292 -1.172106 -1.713137 16 6 0 2.082614 0.778757 -0.707587 17 1 0 3.087698 1.140018 -0.449730 18 1 0 1.882281 1.171433 -1.713562 19 6 0 -2.587496 -0.000047 0.207583 20 1 0 -2.855667 -0.000198 1.267762 21 1 0 -3.494714 0.000030 -0.422444 22 8 0 -1.797237 1.144010 -0.082976 23 8 0 -1.797211 -1.144093 -0.083244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534107 0.9990385 0.9274192 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 649.1435094519 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000196 0.000013 -0.000041 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.490586537 A.U. after 7 cycles NFock= 7 Conv=0.47D-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 -0.000007280 -0.000002310 0.000002769 2 6 -0.000001314 0.000000209 -0.000002495 3 6 0.000001774 -0.000000718 0.000003324 4 6 0.000001644 -0.000001202 -0.000006260 5 1 -0.000003335 -0.000002200 -0.000002302 6 1 0.000001902 -0.000000695 0.000001703 7 6 0.000002527 0.000001010 0.000001158 8 1 0.000000955 -0.000000287 -0.000000246 9 6 -0.000002656 -0.000000334 -0.000002146 10 1 0.000000825 -0.000000067 -0.000000220 11 1 -0.000000368 -0.000000099 -0.000000945 12 1 0.000001674 0.000000211 0.000001518 13 6 -0.000002211 -0.000000058 -0.000001266 14 1 -0.000000185 -0.000000822 -0.000002964 15 1 -0.000002389 0.000000425 -0.000000657 16 6 0.000000385 0.000001689 -0.000001040 17 1 -0.000000685 -0.000000065 -0.000000457 18 1 0.000000240 0.000000231 -0.000001153 19 6 0.000000901 -0.000021852 -0.000000052 20 1 0.000000510 0.000001828 0.000002292 21 1 -0.000000476 -0.000002771 0.000002382 22 8 0.000013004 0.000014061 0.000003416 23 8 -0.000005440 0.000013815 0.000003641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021852 RMS 0.000004391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013368 RMS 0.000001920 Search for a saddle point. Step number 15 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 7 8 9 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03872 -0.00029 0.00243 0.00353 0.00543 Eigenvalues --- 0.01346 0.01444 0.01498 0.01603 0.02303 Eigenvalues --- 0.02421 0.02539 0.02829 0.03212 0.03525 Eigenvalues --- 0.03626 0.04080 0.04363 0.04649 0.05178 Eigenvalues --- 0.05191 0.05472 0.07077 0.07202 0.07505 Eigenvalues --- 0.07509 0.07943 0.08525 0.09153 0.09532 Eigenvalues --- 0.09603 0.10128 0.10657 0.10986 0.11804 Eigenvalues --- 0.11868 0.12655 0.14570 0.18602 0.18975 Eigenvalues --- 0.23143 0.25515 0.25757 0.25893 0.28657 Eigenvalues --- 0.29242 0.29885 0.30412 0.31512 0.31910 Eigenvalues --- 0.31945 0.32754 0.33970 0.35267 0.35273 Eigenvalues --- 0.35975 0.36065 0.37390 0.38793 0.39108 Eigenvalues --- 0.41574 0.41578 0.43840 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D21 1 0.56557 0.55866 -0.17527 0.17420 0.15459 D63 R2 D50 D27 D11 1 -0.15421 -0.12327 -0.11776 0.11676 0.11229 RFO step: Lambda0=1.469343744D-11 Lambda=-2.91133428D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06204913 RMS(Int)= 0.00233371 Iteration 2 RMS(Cart)= 0.00287733 RMS(Int)= 0.00064991 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00064991 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34837 0.00000 0.00000 -0.05528 -0.05535 4.29302 R2 2.61424 0.00000 0.00000 -0.00027 -0.00089 2.61335 R3 2.04355 0.00000 0.00000 0.00121 0.00121 2.04476 R4 2.63212 0.00000 0.00000 0.00223 0.00212 2.63424 R5 2.61306 0.00000 0.00000 0.00184 0.00202 2.61508 R6 2.05777 0.00000 0.00000 -0.00029 -0.00029 2.05749 R7 2.86224 0.00000 0.00000 0.00036 0.00030 2.86254 R8 4.34835 0.00000 0.00000 0.05357 0.05349 4.40185 R9 2.61306 0.00000 0.00000 -0.00215 -0.00195 2.61111 R10 2.05777 0.00000 0.00000 0.00032 0.00032 2.05809 R11 2.86224 0.00000 0.00000 -0.00035 -0.00042 2.86181 R12 2.04356 0.00000 0.00000 -0.00111 -0.00111 2.04244 R13 2.63212 0.00000 0.00000 -0.00252 -0.00266 2.62946 R14 2.05428 0.00000 0.00000 -0.00027 -0.00027 2.05401 R15 2.66723 0.00000 0.00000 0.00001 0.00041 2.66764 R16 2.05428 0.00000 0.00000 0.00022 0.00022 2.05450 R17 2.07629 0.00000 0.00000 -0.00013 -0.00013 2.07615 R18 2.07552 0.00000 0.00000 0.00142 0.00142 2.07694 R19 2.94355 0.00000 0.00000 -0.00003 -0.00020 2.94335 R20 2.07629 0.00000 0.00000 0.00008 0.00008 2.07637 R21 2.07553 0.00000 0.00000 -0.00144 -0.00144 2.07409 R22 2.06655 0.00000 0.00000 -0.00005 -0.00005 2.06650 R23 2.08725 0.00000 0.00000 0.00016 0.00016 2.08741 R24 2.68434 0.00001 0.00000 0.01443 0.01475 2.69909 R25 2.68446 -0.00001 0.00000 -0.01446 -0.01416 2.67029 A1 1.86837 0.00000 0.00000 0.01219 0.01099 1.87936 A2 1.54590 0.00000 0.00000 0.03369 0.03437 1.58026 A3 1.78497 0.00000 0.00000 -0.02652 -0.02577 1.75920 A4 2.22094 0.00000 0.00000 -0.01466 -0.01525 2.20569 A5 1.90154 0.00000 0.00000 0.00405 0.00417 1.90571 A6 2.03263 0.00000 0.00000 -0.00263 -0.00245 2.03018 A7 1.69849 0.00000 0.00000 0.01664 0.01716 1.71566 A8 1.73624 0.00000 0.00000 -0.01004 -0.00990 1.72633 A9 1.64382 0.00000 0.00000 0.03128 0.03092 1.67474 A10 2.07696 0.00000 0.00000 -0.00170 -0.00165 2.07531 A11 2.10613 0.00000 0.00000 -0.01820 -0.01972 2.08641 A12 2.02367 0.00000 0.00000 0.00400 0.00462 2.02829 A13 1.69854 0.00000 0.00000 -0.01906 -0.01851 1.68002 A14 1.73625 0.00000 0.00000 0.01158 0.01177 1.74802 A15 1.64403 0.00000 0.00000 -0.02997 -0.03039 1.61363 A16 2.07695 0.00000 0.00000 0.00089 0.00097 2.07792 A17 2.10600 0.00000 0.00000 0.01866 0.01706 2.12306 A18 2.02370 0.00000 0.00000 -0.00376 -0.00307 2.02062 A19 1.86839 0.00000 0.00000 -0.01197 -0.01319 1.85520 A20 2.22085 0.00000 0.00000 0.01370 0.01311 2.23396 A21 1.90158 0.00000 0.00000 -0.00396 -0.00381 1.89776 A22 1.54611 0.00000 0.00000 -0.03029 -0.02959 1.51652 A23 1.78484 0.00000 0.00000 0.02027 0.02097 1.80581 A24 2.03261 0.00000 0.00000 0.00455 0.00465 2.03726 A25 2.09667 0.00000 0.00000 0.00436 0.00471 2.10138 A26 2.06895 0.00000 0.00000 -0.00406 -0.00480 2.06415 A27 2.09024 0.00000 0.00000 -0.00025 0.00014 2.09038 A28 2.06892 0.00000 0.00000 0.00417 0.00345 2.07237 A29 2.09670 0.00000 0.00000 -0.00429 -0.00395 2.09275 A30 2.09024 0.00000 0.00000 0.00034 0.00072 2.09096 A31 1.88593 0.00000 0.00000 0.00970 0.01085 1.89677 A32 1.92277 0.00000 0.00000 -0.00739 -0.00624 1.91653 A33 1.96918 0.00000 0.00000 0.00008 -0.00362 1.96555 A34 1.83826 0.00000 0.00000 -0.00498 -0.00553 1.83273 A35 1.90561 0.00000 0.00000 0.00085 0.00204 1.90765 A36 1.93667 0.00000 0.00000 0.00175 0.00273 1.93940 A37 1.96917 0.00000 0.00000 0.00002 -0.00378 1.96539 A38 1.88601 0.00000 0.00000 -0.00957 -0.00853 1.87748 A39 1.92271 0.00000 0.00000 0.00715 0.00845 1.93116 A40 1.90562 0.00000 0.00000 -0.00077 0.00034 1.90597 A41 1.93667 0.00000 0.00000 -0.00186 -0.00075 1.93592 A42 1.83823 0.00000 0.00000 0.00503 0.00447 1.84270 A43 1.93004 0.00000 0.00000 -0.00040 -0.00040 1.92964 A44 1.91223 0.00000 0.00000 -0.00666 -0.00674 1.90549 A45 1.91218 0.00000 0.00000 0.00560 0.00552 1.91770 A46 1.91794 0.00000 0.00000 0.00199 0.00205 1.91999 A47 1.91795 0.00000 0.00000 -0.00045 -0.00039 1.91756 A48 1.87261 0.00000 0.00000 -0.00007 -0.00004 1.87257 A49 1.84725 -0.00001 0.00000 -0.00653 -0.00693 1.84032 A50 1.84721 0.00000 0.00000 0.00466 0.00419 1.85140 D1 -0.99666 0.00000 0.00000 0.05871 0.05884 -0.93781 D2 -3.11081 0.00000 0.00000 0.05847 0.05845 -3.05236 D3 1.12695 0.00000 0.00000 0.04900 0.04845 1.17540 D4 3.03973 0.00000 0.00000 0.05918 0.05903 3.09876 D5 0.92558 0.00000 0.00000 0.05894 0.05864 0.98422 D6 -1.11985 0.00000 0.00000 0.04947 0.04864 -1.07121 D7 1.00134 0.00000 0.00000 0.05626 0.05625 1.05760 D8 -1.11281 0.00000 0.00000 0.05602 0.05586 -1.05694 D9 3.12495 0.00000 0.00000 0.04655 0.04586 -3.11237 D10 0.00018 0.00000 0.00000 -0.06851 -0.06847 -0.06829 D11 -1.77274 0.00000 0.00000 -0.02427 -0.02364 -1.79638 D12 1.91814 0.00000 0.00000 -0.05269 -0.05238 1.86576 D13 1.77284 0.00000 0.00000 -0.01998 -0.02060 1.75223 D14 -0.00008 0.00000 0.00000 0.02426 0.02423 0.02414 D15 -2.59239 0.00000 0.00000 -0.00416 -0.00451 -2.59690 D16 -1.91791 0.00000 0.00000 -0.04565 -0.04593 -1.96383 D17 2.59236 0.00000 0.00000 -0.00142 -0.00110 2.59126 D18 0.00005 0.00000 0.00000 -0.02984 -0.02984 -0.02978 D19 -2.16067 0.00000 0.00000 0.01886 0.01973 -2.14094 D20 -0.18713 0.00000 0.00000 0.02176 0.02165 -0.16548 D21 2.47184 0.00000 0.00000 -0.00538 -0.00565 2.46619 D22 -1.73974 0.00000 0.00000 0.01671 0.01625 -1.72349 D23 1.15230 0.00000 0.00000 0.01687 0.01649 1.16879 D24 0.09513 0.00000 0.00000 0.01453 0.01456 0.10969 D25 2.98717 0.00000 0.00000 0.01469 0.01480 3.00198 D26 2.81026 0.00000 0.00000 -0.02657 -0.02599 2.78427 D27 -0.58089 0.00000 0.00000 -0.02641 -0.02575 -0.60663 D28 -1.21380 0.00000 0.00000 0.08868 0.08912 -1.12468 D29 2.96079 0.00000 0.00000 0.09618 0.09681 3.05760 D30 0.96114 0.00000 0.00000 0.09173 0.09181 1.05295 D31 0.55005 0.00000 0.00000 0.12417 0.12399 0.67404 D32 -1.55855 0.00000 0.00000 0.13167 0.13168 -1.42687 D33 2.72498 0.00000 0.00000 0.12722 0.12668 2.85166 D34 -3.00563 0.00000 0.00000 0.08314 0.08325 -2.92238 D35 1.16897 0.00000 0.00000 0.09064 0.09093 1.25990 D36 -0.83069 0.00000 0.00000 0.08619 0.08593 -0.74476 D37 0.99635 0.00000 0.00000 0.05960 0.05946 1.05581 D38 -3.04004 0.00000 0.00000 0.06036 0.06045 -2.97960 D39 -1.00164 0.00000 0.00000 0.05970 0.05973 -0.94190 D40 3.11051 0.00000 0.00000 0.05824 0.05826 -3.11441 D41 -0.92588 0.00000 0.00000 0.05900 0.05925 -0.86663 D42 1.11252 0.00000 0.00000 0.05833 0.05854 1.17106 D43 -1.12718 0.00000 0.00000 0.04957 0.05011 -1.07706 D44 1.11962 0.00000 0.00000 0.05033 0.05109 1.17072 D45 -3.12516 0.00000 0.00000 0.04966 0.05038 -3.07478 D46 -1.15236 0.00000 0.00000 0.01558 0.01598 -1.13639 D47 1.73969 0.00000 0.00000 0.01664 0.01713 1.75681 D48 -2.98728 0.00000 0.00000 0.01330 0.01312 -2.97416 D49 -0.09523 0.00000 0.00000 0.01435 0.01427 -0.08096 D50 0.58106 0.00000 0.00000 -0.02753 -0.02820 0.55286 D51 -2.81007 0.00000 0.00000 -0.02647 -0.02705 -2.83712 D52 -2.96160 0.00000 0.00000 0.09557 0.09497 -2.86663 D53 -0.96191 0.00000 0.00000 0.09112 0.09105 -0.87086 D54 1.21306 0.00000 0.00000 0.08782 0.08725 1.30031 D55 1.55759 0.00000 0.00000 0.13300 0.13297 1.69056 D56 -2.72591 0.00000 0.00000 0.12855 0.12905 -2.59685 D57 -0.55093 0.00000 0.00000 0.12525 0.12525 -0.42568 D58 -1.16964 0.00000 0.00000 0.09249 0.09219 -1.07745 D59 0.83004 0.00000 0.00000 0.08804 0.08827 0.91832 D60 3.00502 0.00000 0.00000 0.08474 0.08447 3.08949 D61 0.18704 0.00000 0.00000 0.02800 0.02811 0.21514 D62 2.16054 0.00000 0.00000 0.02247 0.02154 2.18208 D63 -2.47179 0.00000 0.00000 -0.00061 -0.00037 -2.47216 D64 0.00008 0.00000 0.00000 -0.02067 -0.02066 -0.02057 D65 -2.89291 0.00000 0.00000 -0.02104 -0.02112 -2.91403 D66 2.89307 0.00000 0.00000 -0.01983 -0.01974 2.87333 D67 0.00007 0.00000 0.00000 -0.02020 -0.02020 -0.02013 D68 0.00057 0.00000 0.00000 -0.16096 -0.16078 -0.16020 D69 2.09794 0.00000 0.00000 -0.17356 -0.17370 1.92424 D70 -2.16671 0.00000 0.00000 -0.16897 -0.16850 -2.33521 D71 -2.09668 0.00000 0.00000 -0.17384 -0.17355 -2.27023 D72 0.00069 0.00000 0.00000 -0.18645 -0.18648 -0.18579 D73 2.01922 0.00000 0.00000 -0.18186 -0.18127 1.83794 D74 2.16794 0.00000 0.00000 -0.16930 -0.16960 1.99834 D75 -2.01788 0.00000 0.00000 -0.18190 -0.18253 -2.20041 D76 0.00065 0.00000 0.00000 -0.17731 -0.17732 -0.17667 D77 2.37591 0.00000 0.00000 -0.00163 -0.00158 2.37433 D78 -1.78336 0.00000 0.00000 -0.00514 -0.00511 -1.78847 D79 0.30132 0.00000 0.00000 -0.00461 -0.00445 0.29688 D80 -2.37591 0.00000 0.00000 -0.00989 -0.00994 -2.38585 D81 1.78340 0.00000 0.00000 -0.01273 -0.01276 1.77063 D82 -0.30129 0.00000 0.00000 -0.01482 -0.01499 -0.31627 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.293311 0.001800 NO RMS Displacement 0.062052 0.001200 NO Predicted change in Energy=-8.393910D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701646 0.658351 -0.896455 2 6 0 1.064982 1.357594 0.348946 3 6 0 1.151128 -1.372496 0.364092 4 6 0 -0.730493 -0.723348 -0.845872 5 1 0 -0.367297 1.263207 -1.729024 6 1 0 -0.411557 -1.423746 -1.604742 7 6 0 0.755638 0.695322 1.523986 8 1 0 0.258992 1.219464 2.336420 9 6 0 0.813604 -0.715119 1.531629 10 1 0 0.377849 -1.269371 2.359221 11 1 0 1.045328 -2.455429 0.317271 12 1 0 0.897801 2.431873 0.290597 13 6 0 2.094652 -0.758646 -0.649012 14 1 0 3.103826 -1.157233 -0.476572 15 1 0 1.825037 -1.094295 -1.660250 16 6 0 2.134058 0.796177 -0.565645 17 1 0 3.108966 1.112280 -0.169513 18 1 0 2.062680 1.244166 -1.565069 19 6 0 -2.575808 0.036739 0.173423 20 1 0 -2.874876 0.098763 1.223446 21 1 0 -3.464475 0.009287 -0.482079 22 8 0 -1.764166 1.166426 -0.150743 23 8 0 -1.789640 -1.118831 -0.034737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.271771 0.000000 3 C 3.024251 2.731491 0.000000 4 C 1.382926 2.996939 2.329357 0.000000 5 H 1.082040 2.525528 3.692381 2.204149 0.000000 6 H 2.218322 3.705795 2.514144 1.080815 2.690190 7 C 2.825523 1.383841 2.403672 3.136469 3.487915 8 H 3.418941 2.149128 3.377016 3.857536 4.113635 9 C 3.174586 2.399597 1.381741 2.834927 3.992513 10 H 3.934571 3.378505 2.142226 3.434994 4.866512 11 H 3.771031 3.813204 1.089095 2.739807 4.473375 12 H 2.666966 1.088775 3.813503 3.728046 2.654265 13 C 3.144582 2.556289 1.514407 2.832215 3.363854 14 H 4.237248 3.341066 2.136840 3.876421 4.413147 15 H 3.168482 3.259802 2.151630 2.707683 3.220073 16 C 2.858260 1.514790 2.556111 3.254710 2.797918 17 H 3.905799 2.122934 3.208111 4.309111 3.813038 18 H 2.903743 2.161417 3.376316 3.491443 2.435577 19 C 2.245778 3.876960 3.989028 2.240955 3.162443 20 H 3.087077 4.227516 4.371704 3.091330 4.044868 21 H 2.868138 4.798387 4.891740 2.853727 3.566469 22 O 1.393978 2.879291 3.900015 2.263389 2.109877 23 O 2.254920 3.798521 2.978510 1.391452 3.250811 6 7 8 9 10 6 H 0.000000 7 C 3.954964 0.000000 8 H 4.792594 1.086936 0.000000 9 C 3.440930 1.411653 2.167463 0.000000 10 H 4.044749 2.168031 2.491775 1.087192 0.000000 11 H 2.623169 3.386342 4.266160 2.134722 2.453940 12 H 4.491384 2.134730 2.462399 3.383905 4.271857 13 C 2.763488 2.937500 4.024347 2.529461 3.501102 14 H 3.701583 3.598359 4.653461 3.077898 3.935130 15 H 2.261410 3.806009 4.876407 3.369697 4.275646 16 C 3.533828 2.505349 3.480952 2.902787 3.988182 17 H 4.570054 2.929154 3.796516 3.391453 4.418795 18 H 3.638843 3.398802 4.298316 3.871502 4.955459 19 C 3.158934 3.654625 3.756792 3.728019 3.899708 20 H 4.047792 3.691455 3.509390 3.789759 3.707020 21 H 3.554471 4.722743 4.824176 4.783487 4.946858 22 O 3.263841 3.062037 3.206550 3.607698 4.101372 23 O 2.111161 3.492737 3.909847 3.064860 3.232910 11 12 13 14 15 11 H 0.000000 12 H 4.889601 0.000000 13 C 2.216721 3.534789 0.000000 14 H 2.559866 4.282147 1.098654 0.000000 15 H 2.524127 4.135146 1.099070 1.743662 0.000000 16 C 3.540877 2.221933 1.557555 2.182704 2.206249 17 H 4.150193 2.615775 2.181540 2.290197 2.956305 18 H 4.273781 2.492206 2.202599 2.834701 2.352431 19 C 4.398206 4.220942 4.808558 5.840060 4.899901 20 H 4.765821 4.532847 5.379355 6.341331 5.641655 21 H 5.201164 5.049298 5.614400 6.671086 5.530363 22 O 4.607616 2.980303 4.341043 5.403972 4.502427 23 O 3.153957 4.464939 3.949024 4.913523 3.963431 16 17 18 19 20 16 C 0.000000 17 H 1.098766 0.000000 18 H 1.097560 1.749196 0.000000 19 C 4.827608 5.795778 5.098608 0.000000 20 H 5.364388 6.226870 5.785087 1.093543 0.000000 21 H 5.654180 6.672662 5.766042 1.104611 1.806778 22 O 3.937687 4.873469 4.080578 1.428299 2.064456 23 O 4.398241 5.384455 4.771377 1.413058 2.059927 21 22 23 21 H 0.000000 22 O 2.083220 0.000000 23 O 2.068294 2.288341 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 -0.749042 0.684941 -0.888281 2 6 0 1.044776 1.353549 0.334880 3 6 0 1.160020 -1.373710 0.235787 4 6 0 -0.761910 -0.697915 -0.893543 5 1 0 -0.444839 1.326995 -1.704393 6 1 0 -0.457297 -1.363123 -1.689075 7 6 0 0.775892 0.640503 1.489992 8 1 0 0.297023 1.125362 2.336767 9 6 0 0.848880 -0.768311 1.438240 10 1 0 0.442644 -1.360786 2.254287 11 1 0 1.064327 -2.455005 0.147626 12 1 0 0.864718 2.427289 0.325270 13 6 0 2.067899 -0.708227 -0.777285 14 1 0 3.085697 -1.101694 -0.649572 15 1 0 1.773233 -1.005620 -1.793496 16 6 0 2.093304 0.842277 -0.631442 17 1 0 3.075685 1.153370 -0.250083 18 1 0 1.988879 1.329653 -1.609296 19 6 0 -2.585439 -0.001460 0.207173 20 1 0 -2.855217 0.014343 1.266799 21 1 0 -3.492017 -0.012613 -0.423824 22 8 0 -1.795250 1.149859 -0.092998 23 8 0 -1.793389 -1.138366 -0.070018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9554348 1.0005770 0.9289847 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 649.4623740410 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 -0.017690 0.000073 -0.004895 Ang= -2.10 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=164757868. 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) = -500.490305449 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 0.001093112 0.000759117 -0.000943628 2 6 0.000616330 0.000539373 0.000570256 3 6 -0.000221113 -0.000322195 -0.000472538 4 6 -0.000918967 -0.000087083 0.000806669 5 1 0.000340836 0.000434034 0.000388686 6 1 -0.000358132 0.000206296 -0.000178619 7 6 -0.000440158 -0.000259400 -0.000103632 8 1 -0.000020007 0.000036238 0.000008737 9 6 0.000323668 0.000241991 0.000197909 10 1 -0.000010630 0.000061193 -0.000014364 11 1 -0.000028207 0.000011677 0.000176294 12 1 -0.000053455 0.000011965 -0.000169557 13 6 0.000262450 0.000464518 -0.000077046 14 1 0.000072130 0.000262080 0.000406194 15 1 0.000275885 0.000125088 -0.000151642 16 6 -0.000152756 -0.000905970 -0.000282795 17 1 0.000166862 -0.000165719 -0.000154622 18 1 -0.000285736 -0.000191123 -0.000078535 19 6 -0.000183715 0.005745877 0.000160222 20 1 -0.000024437 -0.000499660 0.000021298 21 1 0.000136081 0.000742761 -0.000123826 22 8 -0.003104295 -0.003694870 0.000131327 23 8 0.002514257 -0.003516188 -0.000116789 ------------------------------------------------------------------- Cartesian Forces: Max 0.005745877 RMS 0.001106148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003587070 RMS 0.000458574 Search for a saddle point. Step number 16 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 10 11 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03870 -0.00006 0.00074 0.00356 0.00528 Eigenvalues --- 0.01346 0.01444 0.01498 0.01603 0.02303 Eigenvalues --- 0.02430 0.02542 0.02827 0.03211 0.03531 Eigenvalues --- 0.03625 0.04078 0.04362 0.04656 0.05174 Eigenvalues --- 0.05189 0.05471 0.07067 0.07199 0.07503 Eigenvalues --- 0.07507 0.07943 0.08523 0.09135 0.09539 Eigenvalues --- 0.09692 0.10125 0.10657 0.10999 0.11801 Eigenvalues --- 0.11866 0.12652 0.14553 0.18535 0.18970 Eigenvalues --- 0.23182 0.25499 0.25744 0.25831 0.28624 Eigenvalues --- 0.29244 0.29882 0.30407 0.31507 0.31907 Eigenvalues --- 0.31935 0.32754 0.33968 0.35266 0.35273 Eigenvalues --- 0.35974 0.36065 0.37382 0.38793 0.39106 Eigenvalues --- 0.41544 0.41565 0.43833 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D21 1 -0.56192 -0.56148 -0.17541 0.17525 -0.15268 D63 R2 D50 D27 D11 1 0.14745 0.12298 0.11873 -0.11610 -0.11384 RFO step: Lambda0=3.447722034D-07 Lambda=-4.59870928D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03684559 RMS(Int)= 0.00082693 Iteration 2 RMS(Cart)= 0.00105273 RMS(Int)= 0.00023010 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00023010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29302 0.00009 0.00000 0.03961 0.03960 4.33262 R2 2.61335 0.00044 0.00000 0.00294 0.00274 2.61610 R3 2.04476 0.00005 0.00000 -0.00086 -0.00086 2.04390 R4 2.63424 0.00067 0.00000 0.00289 0.00283 2.63707 R5 2.61508 0.00003 0.00000 -0.00158 -0.00153 2.61355 R6 2.05749 0.00003 0.00000 0.00008 0.00008 2.05757 R7 2.86254 0.00034 0.00000 0.00022 0.00023 2.86277 R8 4.40185 0.00025 0.00000 -0.04805 -0.04813 4.35372 R9 2.61111 0.00017 0.00000 0.00217 0.00226 2.61337 R10 2.05809 -0.00002 0.00000 -0.00017 -0.00017 2.05792 R11 2.86181 0.00030 0.00000 0.00070 0.00069 2.86250 R12 2.04244 -0.00011 0.00000 0.00132 0.00132 2.04377 R13 2.62946 -0.00026 0.00000 0.00252 0.00255 2.63201 R14 2.05401 0.00003 0.00000 0.00007 0.00007 2.05408 R15 2.66764 -0.00015 0.00000 -0.00114 -0.00100 2.66663 R16 2.05450 -0.00004 0.00000 -0.00036 -0.00036 2.05414 R17 2.07615 0.00004 0.00000 -0.00003 -0.00003 2.07613 R18 2.07694 0.00003 0.00000 -0.00075 -0.00075 2.07619 R19 2.94335 -0.00075 0.00000 -0.00187 -0.00187 2.94148 R20 2.07637 0.00005 0.00000 0.00016 0.00016 2.07653 R21 2.07409 0.00001 0.00000 0.00067 0.00067 2.07475 R22 2.06650 0.00000 0.00000 -0.00109 -0.00109 2.06541 R23 2.08741 -0.00005 0.00000 0.00077 0.00077 2.08819 R24 2.69909 -0.00342 0.00000 -0.02385 -0.02379 2.67530 R25 2.67029 0.00359 0.00000 0.02023 0.02026 2.69055 A1 1.87936 0.00004 0.00000 -0.00753 -0.00788 1.87148 A2 1.58026 -0.00030 0.00000 -0.02322 -0.02294 1.55732 A3 1.75920 0.00047 0.00000 0.01036 0.01084 1.77004 A4 2.20569 0.00035 0.00000 0.01641 0.01627 2.22196 A5 1.90571 -0.00053 0.00000 -0.00790 -0.00814 1.89758 A6 2.03018 0.00011 0.00000 0.00464 0.00465 2.03484 A7 1.71566 -0.00003 0.00000 -0.01626 -0.01607 1.69958 A8 1.72633 -0.00007 0.00000 0.00491 0.00493 1.73127 A9 1.67474 -0.00004 0.00000 -0.01605 -0.01608 1.65866 A10 2.07531 0.00001 0.00000 0.00275 0.00274 2.07805 A11 2.08641 -0.00010 0.00000 0.01168 0.01111 2.09752 A12 2.02829 0.00015 0.00000 -0.00188 -0.00174 2.02655 A13 1.68002 -0.00005 0.00000 0.00963 0.00980 1.68982 A14 1.74802 0.00001 0.00000 -0.00415 -0.00409 1.74393 A15 1.61363 0.00015 0.00000 0.02029 0.02014 1.63378 A16 2.07792 0.00001 0.00000 -0.00256 -0.00260 2.07532 A17 2.12306 -0.00015 0.00000 -0.00880 -0.00930 2.11376 A18 2.02062 0.00009 0.00000 0.00161 0.00175 2.02237 A19 1.85520 -0.00015 0.00000 0.01037 0.01008 1.86528 A20 2.23396 -0.00020 0.00000 -0.01296 -0.01327 2.22069 A21 1.89776 0.00030 0.00000 0.00238 0.00229 1.90006 A22 1.51652 0.00011 0.00000 0.02366 0.02396 1.54048 A23 1.80581 0.00003 0.00000 -0.01815 -0.01798 1.78783 A24 2.03726 -0.00012 0.00000 0.00054 0.00073 2.03799 A25 2.10138 -0.00003 0.00000 -0.00257 -0.00249 2.09889 A26 2.06415 0.00003 0.00000 0.00308 0.00291 2.06706 A27 2.09038 0.00002 0.00000 -0.00010 -0.00002 2.09037 A28 2.07237 0.00003 0.00000 -0.00113 -0.00127 2.07111 A29 2.09275 0.00002 0.00000 0.00141 0.00147 2.09422 A30 2.09096 -0.00005 0.00000 -0.00142 -0.00136 2.08961 A31 1.89677 0.00003 0.00000 -0.00567 -0.00536 1.89141 A32 1.91653 0.00011 0.00000 0.00301 0.00332 1.91986 A33 1.96555 0.00007 0.00000 0.00327 0.00227 1.96783 A34 1.83273 0.00009 0.00000 0.00445 0.00430 1.83703 A35 1.90765 -0.00014 0.00000 -0.00177 -0.00146 1.90619 A36 1.93940 -0.00015 0.00000 -0.00336 -0.00308 1.93632 A37 1.96539 0.00017 0.00000 0.00552 0.00453 1.96992 A38 1.87748 0.00002 0.00000 0.00318 0.00345 1.88093 A39 1.93116 0.00004 0.00000 -0.00484 -0.00450 1.92666 A40 1.90597 -0.00021 0.00000 -0.00227 -0.00201 1.90396 A41 1.93592 -0.00012 0.00000 -0.00033 -0.00002 1.93591 A42 1.84270 0.00010 0.00000 -0.00160 -0.00175 1.84095 A43 1.92964 0.00006 0.00000 0.00353 0.00350 1.93314 A44 1.90549 0.00050 0.00000 0.01140 0.01158 1.91707 A45 1.91770 -0.00035 0.00000 -0.00908 -0.00897 1.90873 A46 1.91999 -0.00073 0.00000 -0.00238 -0.00228 1.91771 A47 1.91756 0.00057 0.00000 0.00054 0.00075 1.91830 A48 1.87257 -0.00006 0.00000 -0.00420 -0.00483 1.86775 A49 1.84032 0.00114 0.00000 0.00178 0.00075 1.84107 A50 1.85140 -0.00082 0.00000 -0.01476 -0.01540 1.83599 D1 -0.93781 0.00007 0.00000 -0.03224 -0.03211 -0.96992 D2 -3.05236 0.00009 0.00000 -0.03201 -0.03191 -3.08426 D3 1.17540 -0.00004 0.00000 -0.02734 -0.02736 1.14804 D4 3.09876 -0.00020 0.00000 -0.03834 -0.03844 3.06032 D5 0.98422 -0.00018 0.00000 -0.03811 -0.03824 0.94598 D6 -1.07121 -0.00031 0.00000 -0.03343 -0.03369 -1.10490 D7 1.05760 -0.00030 0.00000 -0.03913 -0.03923 1.01837 D8 -1.05694 -0.00028 0.00000 -0.03890 -0.03903 -1.09598 D9 -3.11237 -0.00042 0.00000 -0.03422 -0.03448 3.13633 D10 -0.06829 -0.00010 0.00000 0.03541 0.03543 -0.03286 D11 -1.79638 -0.00003 0.00000 0.00054 0.00081 -1.79557 D12 1.86576 -0.00001 0.00000 0.02060 0.02062 1.88638 D13 1.75223 -0.00028 0.00000 0.00632 0.00605 1.75828 D14 0.02414 -0.00022 0.00000 -0.02855 -0.02858 -0.00443 D15 -2.59690 -0.00019 0.00000 -0.00849 -0.00877 -2.60567 D16 -1.96383 -0.00042 0.00000 0.03062 0.03033 -1.93350 D17 2.59126 -0.00035 0.00000 -0.00424 -0.00429 2.58697 D18 -0.02978 -0.00033 0.00000 0.01582 0.01552 -0.01426 D19 -2.14094 -0.00006 0.00000 -0.04623 -0.04599 -2.18693 D20 -0.16548 0.00001 0.00000 -0.05268 -0.05277 -0.21825 D21 2.46619 0.00000 0.00000 -0.02620 -0.02652 2.43966 D22 -1.72349 0.00001 0.00000 -0.00771 -0.00783 -1.73132 D23 1.16879 0.00009 0.00000 -0.00585 -0.00597 1.16283 D24 0.10969 -0.00009 0.00000 -0.01101 -0.01102 0.09867 D25 3.00198 -0.00001 0.00000 -0.00915 -0.00916 2.99282 D26 2.78427 0.00010 0.00000 0.01802 0.01819 2.80246 D27 -0.60663 0.00018 0.00000 0.01988 0.02005 -0.58658 D28 -1.12468 -0.00009 0.00000 -0.04110 -0.04100 -1.16568 D29 3.05760 0.00006 0.00000 -0.04377 -0.04362 3.01399 D30 1.05295 -0.00009 0.00000 -0.04112 -0.04111 1.01184 D31 0.67404 -0.00018 0.00000 -0.06713 -0.06719 0.60685 D32 -1.42687 -0.00003 0.00000 -0.06980 -0.06980 -1.49667 D33 2.85166 -0.00018 0.00000 -0.06715 -0.06729 2.78437 D34 -2.92238 -0.00003 0.00000 -0.03777 -0.03777 -2.96015 D35 1.25990 0.00012 0.00000 -0.04044 -0.04038 1.21952 D36 -0.74476 -0.00003 0.00000 -0.03779 -0.03787 -0.78263 D37 1.05581 0.00007 0.00000 -0.03000 -0.03012 1.02569 D38 -2.97960 -0.00013 0.00000 -0.03412 -0.03400 -3.01360 D39 -0.94190 -0.00022 0.00000 -0.02895 -0.02883 -0.97073 D40 -3.11441 0.00007 0.00000 -0.03101 -0.03112 3.13765 D41 -0.86663 -0.00013 0.00000 -0.03513 -0.03499 -0.90163 D42 1.17106 -0.00022 0.00000 -0.02996 -0.02982 1.14124 D43 -1.07706 0.00020 0.00000 -0.02542 -0.02539 -1.10245 D44 1.17072 0.00000 0.00000 -0.02954 -0.02927 1.14145 D45 -3.07478 -0.00009 0.00000 -0.02437 -0.02409 -3.09887 D46 -1.13639 -0.00007 0.00000 -0.00961 -0.00946 -1.14584 D47 1.75681 -0.00008 0.00000 -0.01495 -0.01480 1.74202 D48 -2.97416 -0.00005 0.00000 -0.00989 -0.00988 -2.98404 D49 -0.08096 -0.00006 0.00000 -0.01523 -0.01522 -0.09619 D50 0.55286 0.00005 0.00000 0.01900 0.01882 0.57168 D51 -2.83712 0.00004 0.00000 0.01366 0.01347 -2.82365 D52 -2.86663 -0.00020 0.00000 -0.04652 -0.04669 -2.91333 D53 -0.87086 -0.00002 0.00000 -0.04272 -0.04275 -0.91361 D54 1.30031 -0.00009 0.00000 -0.04248 -0.04261 1.25770 D55 1.69056 -0.00021 0.00000 -0.06947 -0.06946 1.62110 D56 -2.59685 -0.00003 0.00000 -0.06568 -0.06552 -2.66237 D57 -0.42568 -0.00010 0.00000 -0.06543 -0.06537 -0.49105 D58 -1.07745 -0.00010 0.00000 -0.04070 -0.04077 -1.11822 D59 0.91832 0.00009 0.00000 -0.03690 -0.03683 0.88149 D60 3.08949 0.00002 0.00000 -0.03666 -0.03668 3.05281 D61 0.21514 -0.00010 0.00000 0.02422 0.02397 0.23912 D62 2.18208 -0.00014 0.00000 0.02840 0.02786 2.20994 D63 -2.47216 -0.00003 0.00000 0.04639 0.04626 -2.42591 D64 -0.02057 -0.00006 0.00000 0.00381 0.00380 -0.01677 D65 -2.91403 -0.00006 0.00000 0.00873 0.00872 -2.90531 D66 2.87333 0.00001 0.00000 0.00529 0.00529 2.87862 D67 -0.02013 0.00000 0.00000 0.01021 0.01021 -0.00992 D68 -0.16020 0.00015 0.00000 0.08348 0.08352 -0.07668 D69 1.92424 0.00015 0.00000 0.08944 0.08939 2.01362 D70 -2.33521 0.00007 0.00000 0.08596 0.08607 -2.24914 D71 -2.27023 0.00017 0.00000 0.08975 0.08984 -2.18039 D72 -0.18579 0.00016 0.00000 0.09571 0.09570 -0.09009 D73 1.83794 0.00008 0.00000 0.09223 0.09239 1.93033 D74 1.99834 0.00023 0.00000 0.08731 0.08724 2.08558 D75 -2.20041 0.00022 0.00000 0.09327 0.09310 -2.10730 D76 -0.17667 0.00015 0.00000 0.08979 0.08978 -0.08689 D77 2.37433 -0.00026 0.00000 0.06117 0.06114 2.43547 D78 -1.78847 -0.00033 0.00000 0.07132 0.07151 -1.71696 D79 0.29688 -0.00009 0.00000 0.06813 0.06828 0.36516 D80 -2.38585 -0.00029 0.00000 -0.06320 -0.06305 -2.44889 D81 1.77063 -0.00051 0.00000 -0.06205 -0.06207 1.70856 D82 -0.31627 0.00008 0.00000 -0.05700 -0.05691 -0.37318 Item Value Threshold Converged? Maximum Force 0.003587 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.161429 0.001800 NO RMS Displacement 0.036826 0.001200 NO Predicted change in Energy=-2.735319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713897 0.675152 -0.869261 2 6 0 1.096689 1.365488 0.356221 3 6 0 1.128772 -1.367438 0.358855 4 6 0 -0.724111 -0.708912 -0.841593 5 1 0 -0.389121 1.312243 -1.680720 6 1 0 -0.412261 -1.381531 -1.628999 7 6 0 0.780760 0.703052 1.528462 8 1 0 0.301815 1.235238 2.346324 9 6 0 0.807847 -0.707807 1.531206 10 1 0 0.357544 -1.253939 2.356156 11 1 0 1.007440 -2.448691 0.313041 12 1 0 0.944753 2.442170 0.299669 13 6 0 2.103458 -0.768966 -0.634296 14 1 0 3.107814 -1.152265 -0.407674 15 1 0 1.877720 -1.130610 -1.646885 16 6 0 2.127145 0.786831 -0.591552 17 1 0 3.118005 1.122036 -0.254937 18 1 0 2.001213 1.208589 -1.597371 19 6 0 -2.585987 0.017288 0.164683 20 1 0 -2.939175 0.040130 1.198759 21 1 0 -3.437245 0.001924 -0.539727 22 8 0 -1.771003 1.146578 -0.089746 23 8 0 -1.773590 -1.135424 -0.031299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292726 0.000000 3 C 3.012619 2.733116 0.000000 4 C 1.384378 3.008855 2.303890 0.000000 5 H 1.081587 2.521824 3.693853 2.213915 0.000000 6 H 2.213172 3.710006 2.515262 1.081515 2.694370 7 C 2.825572 1.383033 2.403336 3.142521 3.469666 8 H 3.418385 2.146928 3.377545 3.872345 4.086613 9 C 3.160779 2.400535 1.382936 2.824371 3.978668 10 H 3.908029 3.377495 2.144035 3.419449 4.841401 11 H 3.757557 3.815467 1.089003 2.712615 4.479965 12 H 2.690701 1.088819 3.814509 3.743915 2.641571 13 C 3.174614 2.559415 1.514771 2.835793 3.411654 14 H 4.261220 3.311683 2.133184 3.881817 4.463519 15 H 3.252992 3.294382 2.154067 2.756057 3.332753 16 C 2.856767 1.514912 2.557518 3.229463 2.791762 17 H 3.906478 2.125677 3.245192 4.296323 3.790642 18 H 2.861210 2.158542 3.350208 3.416929 2.394031 19 C 2.237531 3.926376 3.969206 2.237529 3.147799 20 H 3.103517 4.330663 4.385758 3.103321 4.051227 21 H 2.824615 4.818567 4.850888 2.820905 3.508541 22 O 1.395478 2.910407 3.863964 2.259225 2.113822 23 O 2.259051 3.826648 2.937644 1.392801 3.260125 6 7 8 9 10 6 H 0.000000 7 C 3.967158 0.000000 8 H 4.812543 1.086972 0.000000 9 C 3.453905 1.411122 2.167005 0.000000 10 H 4.060830 2.166564 2.489819 1.087004 0.000000 11 H 2.631710 3.385575 4.266553 2.134113 2.454408 12 H 4.492431 2.135733 2.461473 3.384934 4.270266 13 C 2.773717 2.931534 4.018314 2.524231 3.496601 14 H 3.732978 3.550494 4.599816 3.040829 3.900395 15 H 2.303756 3.827332 4.901676 3.379889 4.283747 16 C 3.496666 2.512813 3.487695 2.912145 3.998151 17 H 4.540778 2.969642 3.835401 3.446079 4.481429 18 H 3.540421 3.393510 4.294345 3.858068 4.939238 19 C 3.146279 3.696640 3.818685 3.729780 3.883677 20 H 4.050015 3.792899 3.639946 3.835376 3.725928 21 H 3.500142 4.749796 4.881693 4.776327 4.935966 22 O 3.256811 3.053982 3.199824 3.566048 4.034307 23 O 2.113393 3.512485 3.947206 3.047638 3.202456 11 12 13 14 15 11 H 0.000000 12 H 4.891281 0.000000 13 C 2.218147 3.539249 0.000000 14 H 2.571326 4.254307 1.098639 0.000000 15 H 2.517148 4.174237 1.098672 1.746209 0.000000 16 C 3.541275 2.220917 1.556564 2.180738 2.202844 17 H 4.186546 2.602569 2.179245 2.279447 2.924079 18 H 4.244167 2.497317 2.201975 2.865934 2.342980 19 C 4.360709 4.285370 4.821561 5.840789 4.952184 20 H 4.749157 4.654358 5.426128 6.369341 5.715837 21 H 5.146646 5.085400 5.594873 6.647360 5.545925 22 O 4.561573 3.034062 4.356293 5.402649 4.574216 23 O 3.094733 4.505342 3.940735 4.895921 3.992769 16 17 18 19 20 16 C 0.000000 17 H 1.098852 0.000000 18 H 1.097912 1.748383 0.000000 19 C 4.835049 5.825124 5.056326 0.000000 20 H 5.424976 6.322434 5.795780 1.092966 0.000000 21 H 5.619716 6.656355 5.670227 1.105021 1.808830 22 O 3.946744 4.891860 4.062806 1.415708 2.061334 23 O 4.384595 5.392016 4.711275 1.423777 2.062415 21 22 23 21 H 0.000000 22 O 2.071009 0.000000 23 O 2.078415 2.282752 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 -0.753495 0.685607 -0.887832 2 6 0 1.084017 1.363568 0.304019 3 6 0 1.123896 -1.368984 0.265394 4 6 0 -0.759121 -0.698740 -0.880435 5 1 0 -0.450093 1.335623 -1.697310 6 1 0 -0.464353 -1.358680 -1.684964 7 6 0 0.798191 0.682918 1.473549 8 1 0 0.337506 1.201458 2.310444 9 6 0 0.829333 -0.727735 1.454740 10 1 0 0.400507 -1.287402 2.282059 11 1 0 1.004565 -2.449825 0.206486 12 1 0 0.927718 2.440477 0.267081 13 6 0 2.072767 -0.752831 -0.741845 14 1 0 3.083355 -1.136226 -0.545050 15 1 0 1.823818 -1.100225 -1.753982 16 6 0 2.093066 0.802234 -0.676635 17 1 0 3.090765 1.135597 -0.358924 18 1 0 1.941837 1.238372 -1.672790 19 6 0 -2.598360 0.006607 0.180801 20 1 0 -2.926692 0.013074 1.223265 21 1 0 -3.466232 -0.001083 -0.503166 22 8 0 -1.792920 1.142117 -0.076319 23 8 0 -1.787638 -1.140495 -0.051642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9599944 0.9998472 0.9274640 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 649.4757172441 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.011719 0.000247 0.003307 Ang= 1.40 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=164757868. 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) = -500.490476316 A.U. after 12 cycles NFock= 12 Conv=0.60D-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 0.000089785 -0.000227811 0.000680109 2 6 -0.000236948 -0.000220456 -0.000120458 3 6 -0.000038863 0.000167323 -0.000044243 4 6 0.000491713 -0.000085815 -0.000088043 5 1 -0.000100209 -0.000081835 -0.000072117 6 1 0.000119251 -0.000125612 0.000079453 7 6 0.000087234 0.000022620 -0.000001998 8 1 0.000048269 0.000002724 0.000016570 9 6 0.000061721 -0.000043495 0.000060776 10 1 0.000038875 -0.000019337 0.000020650 11 1 -0.000091075 0.000012520 -0.000112364 12 1 0.000082910 0.000004814 0.000036822 13 6 -0.000115434 -0.000248711 -0.000029492 14 1 -0.000032784 0.000004359 0.000103732 15 1 0.000151203 -0.000164950 0.000024061 16 6 0.000096348 0.000288811 0.000159024 17 1 -0.000010478 0.000163711 -0.000172528 18 1 -0.000145164 0.000004755 0.000024470 19 6 0.000297069 -0.002451071 0.000289231 20 1 0.000150120 0.000218148 0.000065206 21 1 0.000000560 -0.000390080 0.000143464 22 8 0.000625558 0.001809827 -0.000434363 23 8 -0.001569660 0.001359562 -0.000627962 ------------------------------------------------------------------- Cartesian Forces: Max 0.002451071 RMS 0.000486988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001592840 RMS 0.000205430 Search for a saddle point. Step number 17 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 6 7 8 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03862 0.00041 0.00247 0.00356 0.00514 Eigenvalues --- 0.01346 0.01444 0.01498 0.01602 0.02303 Eigenvalues --- 0.02433 0.02543 0.02825 0.03212 0.03535 Eigenvalues --- 0.03629 0.04079 0.04362 0.04665 0.05176 Eigenvalues --- 0.05193 0.05473 0.07065 0.07203 0.07503 Eigenvalues --- 0.07508 0.07943 0.08524 0.09149 0.09540 Eigenvalues --- 0.09761 0.10144 0.10657 0.11021 0.11803 Eigenvalues --- 0.11867 0.12639 0.14564 0.18583 0.18974 Eigenvalues --- 0.23157 0.25507 0.25615 0.25878 0.28653 Eigenvalues --- 0.29052 0.29882 0.30410 0.31510 0.31900 Eigenvalues --- 0.31911 0.32759 0.33972 0.35266 0.35273 Eigenvalues --- 0.35974 0.36065 0.37315 0.38793 0.39097 Eigenvalues --- 0.41533 0.41567 0.43839 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D21 1 0.56494 0.55948 -0.17615 0.17252 0.15697 D63 R2 D27 D50 D13 1 -0.15326 -0.12281 0.11748 -0.11719 -0.11265 RFO step: Lambda0=7.551014490D-07 Lambda=-2.26635404D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03300402 RMS(Int)= 0.00069565 Iteration 2 RMS(Cart)= 0.00090950 RMS(Int)= 0.00018111 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00018111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33262 -0.00012 0.00000 0.01180 0.01180 4.34442 R2 2.61610 0.00006 0.00000 -0.00210 -0.00225 2.61384 R3 2.04390 -0.00002 0.00000 -0.00016 -0.00016 2.04374 R4 2.63707 0.00005 0.00000 -0.00476 -0.00476 2.63232 R5 2.61355 -0.00001 0.00000 -0.00071 -0.00070 2.61285 R6 2.05757 -0.00001 0.00000 0.00021 0.00021 2.05778 R7 2.86277 -0.00011 0.00000 -0.00068 -0.00066 2.86211 R8 4.35372 -0.00001 0.00000 -0.00209 -0.00212 4.35160 R9 2.61337 0.00004 0.00000 -0.00076 -0.00077 2.61260 R10 2.05792 0.00000 0.00000 -0.00014 -0.00014 2.05778 R11 2.86250 -0.00012 0.00000 -0.00059 -0.00057 2.86193 R12 2.04377 0.00006 0.00000 -0.00022 -0.00022 2.04355 R13 2.63201 0.00012 0.00000 0.00063 0.00056 2.63257 R14 2.05408 -0.00001 0.00000 0.00013 0.00013 2.05421 R15 2.66663 0.00005 0.00000 0.00086 0.00086 2.66750 R16 2.05414 0.00001 0.00000 0.00012 0.00012 2.05426 R17 2.07613 -0.00001 0.00000 0.00020 0.00020 2.07632 R18 2.07619 0.00000 0.00000 -0.00071 -0.00071 2.07548 R19 2.94148 0.00029 0.00000 0.00274 0.00279 2.94427 R20 2.07653 -0.00001 0.00000 -0.00032 -0.00032 2.07621 R21 2.07475 -0.00001 0.00000 0.00080 0.00080 2.07555 R22 2.06541 0.00002 0.00000 0.00080 0.00080 2.06621 R23 2.08819 -0.00009 0.00000 -0.00069 -0.00069 2.08750 R24 2.67530 0.00148 0.00000 0.01344 0.01357 2.68887 R25 2.69055 -0.00159 0.00000 -0.01152 -0.01149 2.67906 A1 1.87148 0.00004 0.00000 -0.00204 -0.00240 1.86908 A2 1.55732 0.00001 0.00000 -0.01036 -0.01025 1.54707 A3 1.77004 -0.00002 0.00000 0.01253 0.01282 1.78285 A4 2.22196 -0.00011 0.00000 -0.00312 -0.00319 2.21877 A5 1.89758 0.00015 0.00000 0.00475 0.00467 1.90225 A6 2.03484 -0.00007 0.00000 -0.00084 -0.00075 2.03409 A7 1.69958 0.00009 0.00000 -0.00081 -0.00065 1.69893 A8 1.73127 0.00000 0.00000 0.00496 0.00501 1.73627 A9 1.65866 -0.00005 0.00000 -0.01408 -0.01428 1.64438 A10 2.07805 0.00002 0.00000 -0.00140 -0.00141 2.07664 A11 2.09752 0.00003 0.00000 0.00909 0.00883 2.10635 A12 2.02655 -0.00007 0.00000 -0.00344 -0.00320 2.02335 A13 1.68982 0.00009 0.00000 0.00776 0.00788 1.69770 A14 1.74393 -0.00003 0.00000 -0.00811 -0.00803 1.73590 A15 1.63378 -0.00005 0.00000 0.01006 0.00989 1.64367 A16 2.07532 0.00001 0.00000 0.00205 0.00207 2.07739 A17 2.11376 0.00002 0.00000 -0.00713 -0.00744 2.10632 A18 2.02237 -0.00004 0.00000 0.00097 0.00121 2.02359 A19 1.86528 -0.00005 0.00000 0.00271 0.00247 1.86775 A20 2.22069 0.00012 0.00000 0.00187 0.00181 2.22251 A21 1.90006 -0.00013 0.00000 0.00019 0.00011 1.90017 A22 1.54048 -0.00004 0.00000 0.00495 0.00502 1.54550 A23 1.78783 0.00018 0.00000 -0.00446 -0.00427 1.78356 A24 2.03799 -0.00002 0.00000 -0.00433 -0.00420 2.03379 A25 2.09889 0.00001 0.00000 -0.00232 -0.00224 2.09665 A26 2.06706 -0.00002 0.00000 0.00202 0.00184 2.06891 A27 2.09037 0.00000 0.00000 -0.00031 -0.00021 2.09015 A28 2.07111 0.00000 0.00000 -0.00205 -0.00225 2.06885 A29 2.09422 0.00000 0.00000 0.00255 0.00265 2.09687 A30 2.08961 0.00000 0.00000 0.00057 0.00067 2.09028 A31 1.89141 0.00000 0.00000 -0.00597 -0.00571 1.88570 A32 1.91986 -0.00004 0.00000 0.00243 0.00273 1.92258 A33 1.96783 -0.00004 0.00000 0.00230 0.00138 1.96921 A34 1.83703 -0.00004 0.00000 0.00098 0.00084 1.83788 A35 1.90619 0.00003 0.00000 -0.00077 -0.00047 1.90571 A36 1.93632 0.00009 0.00000 0.00072 0.00096 1.93728 A37 1.96992 -0.00003 0.00000 -0.00017 -0.00110 1.96882 A38 1.88093 -0.00002 0.00000 0.00506 0.00533 1.88626 A39 1.92666 -0.00004 0.00000 -0.00463 -0.00433 1.92233 A40 1.90396 0.00009 0.00000 0.00222 0.00251 1.90647 A41 1.93591 0.00003 0.00000 0.00043 0.00068 1.93659 A42 1.84095 -0.00003 0.00000 -0.00283 -0.00297 1.83799 A43 1.93314 0.00003 0.00000 -0.00234 -0.00235 1.93079 A44 1.91707 -0.00022 0.00000 -0.00784 -0.00777 1.90930 A45 1.90873 0.00017 0.00000 0.00576 0.00583 1.91456 A46 1.91771 0.00028 0.00000 0.00115 0.00123 1.91894 A47 1.91830 -0.00042 0.00000 -0.00092 -0.00082 1.91748 A48 1.86775 0.00016 0.00000 0.00443 0.00408 1.87183 A49 1.84107 -0.00051 0.00000 0.00192 0.00142 1.84249 A50 1.83599 0.00043 0.00000 0.01085 0.01022 1.84622 D1 -0.96992 -0.00003 0.00000 -0.02769 -0.02770 -0.99762 D2 -3.08426 -0.00008 0.00000 -0.02725 -0.02730 -3.11157 D3 1.14804 0.00000 0.00000 -0.02140 -0.02165 1.12639 D4 3.06032 0.00008 0.00000 -0.01983 -0.01983 3.04049 D5 0.94598 0.00003 0.00000 -0.01939 -0.01944 0.92654 D6 -1.10490 0.00011 0.00000 -0.01355 -0.01379 -1.11868 D7 1.01837 0.00015 0.00000 -0.01779 -0.01785 1.00051 D8 -1.09598 0.00010 0.00000 -0.01736 -0.01746 -1.11344 D9 3.13633 0.00018 0.00000 -0.01151 -0.01181 3.12452 D10 -0.03286 0.00005 0.00000 0.03404 0.03401 0.00116 D11 -1.79557 0.00009 0.00000 0.02431 0.02439 -1.77118 D12 1.88638 0.00018 0.00000 0.03029 0.03033 1.91671 D13 1.75828 0.00005 0.00000 0.01681 0.01668 1.77496 D14 -0.00443 0.00008 0.00000 0.00708 0.00706 0.00262 D15 -2.60567 0.00018 0.00000 0.01306 0.01300 -2.59267 D16 -1.93350 -0.00001 0.00000 0.01853 0.01835 -1.91515 D17 2.58697 0.00002 0.00000 0.00881 0.00872 2.59569 D18 -0.01426 0.00012 0.00000 0.01479 0.01466 0.00040 D19 -2.18693 0.00012 0.00000 0.01451 0.01464 -2.17230 D20 -0.21825 0.00022 0.00000 0.01961 0.01957 -0.19868 D21 2.43966 0.00014 0.00000 0.02006 0.01992 2.45958 D22 -1.73132 -0.00004 0.00000 -0.00756 -0.00768 -1.73900 D23 1.16283 -0.00006 0.00000 -0.01034 -0.01045 1.15238 D24 0.09867 0.00002 0.00000 -0.00260 -0.00258 0.09609 D25 2.99282 0.00000 0.00000 -0.00538 -0.00535 2.98747 D26 2.80246 -0.00005 0.00000 0.00741 0.00756 2.81002 D27 -0.58658 -0.00007 0.00000 0.00463 0.00479 -0.58179 D28 -1.16568 -0.00005 0.00000 -0.04956 -0.04944 -1.21512 D29 3.01399 -0.00013 0.00000 -0.05567 -0.05553 2.95846 D30 1.01184 -0.00006 0.00000 -0.05269 -0.05268 0.95915 D31 0.60685 0.00003 0.00000 -0.05723 -0.05722 0.54962 D32 -1.49667 -0.00005 0.00000 -0.06333 -0.06331 -1.55998 D33 2.78437 0.00002 0.00000 -0.06035 -0.06047 2.72390 D34 -2.96015 -0.00002 0.00000 -0.04712 -0.04707 -3.00722 D35 1.21952 -0.00009 0.00000 -0.05323 -0.05315 1.16637 D36 -0.78263 -0.00002 0.00000 -0.05025 -0.05031 -0.83294 D37 1.02569 -0.00009 0.00000 -0.03005 -0.03003 0.99565 D38 -3.01360 0.00001 0.00000 -0.02571 -0.02574 -3.03934 D39 -0.97073 0.00000 0.00000 -0.02936 -0.02924 -0.99997 D40 3.13765 -0.00006 0.00000 -0.02775 -0.02770 3.10995 D41 -0.90163 0.00005 0.00000 -0.02341 -0.02341 -0.92504 D42 1.14124 0.00003 0.00000 -0.02706 -0.02691 1.11433 D43 -1.10245 -0.00011 0.00000 -0.02575 -0.02553 -1.12799 D44 1.14145 -0.00001 0.00000 -0.02141 -0.02124 1.12021 D45 -3.09887 -0.00002 0.00000 -0.02506 -0.02474 -3.12361 D46 -1.14584 0.00005 0.00000 -0.00678 -0.00666 -1.15250 D47 1.74202 0.00005 0.00000 -0.00196 -0.00181 1.74020 D48 -2.98404 0.00002 0.00000 -0.00252 -0.00256 -2.98661 D49 -0.09619 0.00002 0.00000 0.00231 0.00228 -0.09391 D50 0.57168 0.00004 0.00000 0.00853 0.00837 0.58005 D51 -2.82365 0.00005 0.00000 0.01335 0.01321 -2.81043 D52 -2.91333 0.00003 0.00000 -0.04956 -0.04970 -2.96303 D53 -0.91361 -0.00004 0.00000 -0.05040 -0.05041 -0.96402 D54 1.25770 0.00002 0.00000 -0.04594 -0.04606 1.21164 D55 1.62110 -0.00005 0.00000 -0.06377 -0.06379 1.55731 D56 -2.66237 -0.00012 0.00000 -0.06461 -0.06450 -2.72687 D57 -0.49105 -0.00007 0.00000 -0.06016 -0.06016 -0.55121 D58 -1.11822 -0.00004 0.00000 -0.05337 -0.05345 -1.17168 D59 0.88149 -0.00011 0.00000 -0.05420 -0.05416 0.82733 D60 3.05281 -0.00005 0.00000 -0.04975 -0.04982 3.00299 D61 0.23912 -0.00007 0.00000 -0.04000 -0.04012 0.19900 D62 2.20994 -0.00009 0.00000 -0.03895 -0.03928 2.17066 D63 -2.42591 -0.00005 0.00000 -0.03672 -0.03683 -2.46273 D64 -0.01677 0.00003 0.00000 0.01840 0.01840 0.00163 D65 -2.90531 0.00003 0.00000 0.01329 0.01328 -2.89203 D66 2.87862 0.00001 0.00000 0.01533 0.01535 2.89396 D67 -0.00992 0.00001 0.00000 0.01022 0.01023 0.00030 D68 -0.07668 0.00004 0.00000 0.07812 0.07811 0.00143 D69 2.01362 0.00005 0.00000 0.08590 0.08584 2.09947 D70 -2.24914 0.00008 0.00000 0.08402 0.08412 -2.16502 D71 -2.18039 0.00005 0.00000 0.08471 0.08475 -2.09564 D72 -0.09009 0.00006 0.00000 0.09249 0.09249 0.00240 D73 1.93033 0.00009 0.00000 0.09062 0.09076 2.02109 D74 2.08558 0.00002 0.00000 0.08356 0.08346 2.16904 D75 -2.10730 0.00004 0.00000 0.09135 0.09120 -2.01611 D76 -0.08689 0.00007 0.00000 0.08947 0.08947 0.00259 D77 2.43547 -0.00005 0.00000 -0.03967 -0.03971 2.39575 D78 -1.71696 0.00003 0.00000 -0.04695 -0.04688 -1.76384 D79 0.36516 -0.00023 0.00000 -0.04483 -0.04478 0.32038 D80 -2.44889 0.00026 0.00000 0.05625 0.05629 -2.39260 D81 1.70856 0.00037 0.00000 0.05603 0.05598 1.76454 D82 -0.37318 0.00018 0.00000 0.05256 0.05256 -0.32062 Item Value Threshold Converged? Maximum Force 0.001593 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.159431 0.001800 NO RMS Displacement 0.033000 0.001200 NO Predicted change in Energy=-1.307917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717211 0.693291 -0.865437 2 6 0 1.108541 1.365607 0.359262 3 6 0 1.109873 -1.367022 0.358016 4 6 0 -0.717721 -0.689893 -0.868415 5 1 0 -0.391244 1.347652 -1.662435 6 1 0 -0.391104 -1.344218 -1.665037 7 6 0 0.788786 0.704289 1.530659 8 1 0 0.323651 1.243351 2.352075 9 6 0 0.788499 -0.707289 1.529703 10 1 0 0.322921 -1.247403 2.350207 11 1 0 0.971819 -2.445820 0.304158 12 1 0 0.971319 2.444650 0.308181 13 6 0 2.115844 -0.778702 -0.609208 14 1 0 3.113720 -1.138897 -0.323306 15 1 0 1.944106 -1.172566 -1.619967 16 6 0 2.114425 0.779339 -0.609440 17 1 0 3.112008 1.142202 -0.326133 18 1 0 1.939304 1.171894 -1.620170 19 6 0 -2.581154 -0.001285 0.169961 20 1 0 -2.894927 -0.000633 1.217361 21 1 0 -3.459844 -0.000928 -0.499492 22 8 0 -1.777507 1.145293 -0.083255 23 8 0 -1.779521 -1.141778 -0.087968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.298970 0.000000 3 C 3.013298 2.732630 0.000000 4 C 1.383187 3.011229 2.302767 0.000000 5 H 1.081503 2.517327 3.702030 2.211027 0.000000 6 H 2.212950 3.699983 2.519166 1.081400 2.691871 7 C 2.830092 1.382663 2.401774 3.157350 3.464424 8 H 3.426127 2.145298 3.377642 3.897877 4.079000 9 C 3.156815 2.401928 1.382527 2.831955 3.975464 10 H 3.897247 3.377704 2.145327 3.428306 4.831732 11 H 3.751639 3.814277 1.088928 2.704211 4.485071 12 H 2.701069 1.088932 3.814515 3.750013 2.635016 13 C 3.202908 2.559425 1.514470 2.846782 3.451979 14 H 4.280987 3.280119 2.128765 3.895983 4.501217 15 H 3.336667 3.325333 2.155498 2.807690 3.436155 16 C 2.844486 1.514562 2.559679 3.201056 2.776716 17 H 3.892979 2.129215 3.282195 4.279890 3.755088 18 H 2.802811 2.155421 3.323743 3.330340 2.337547 19 C 2.242492 3.939299 3.940087 2.241604 3.158008 20 H 3.092252 4.316329 4.317860 3.092857 4.047162 21 H 2.852699 4.845102 4.846013 2.851318 3.547874 22 O 1.392962 2.928076 3.852715 2.259985 2.111039 23 O 2.258415 3.850700 2.932274 1.393096 3.256305 6 7 8 9 10 6 H 0.000000 7 C 3.975046 0.000000 8 H 4.831519 1.087043 0.000000 9 C 3.464607 1.411578 2.167343 0.000000 10 H 4.079385 2.167438 2.490754 1.087066 0.000000 11 H 2.636060 3.385409 4.268966 2.134961 2.458371 12 H 4.483895 2.134626 2.457661 3.385300 4.268670 13 C 2.778376 2.922221 4.008722 2.518310 3.491760 14 H 3.758482 3.498548 4.540623 3.004427 3.866265 15 H 2.341943 3.844970 4.923378 3.387083 4.289070 16 C 3.449848 2.518526 3.491812 2.923025 4.009573 17 H 4.499638 3.006128 3.867553 3.501919 4.544448 18 H 3.429815 3.386749 4.288843 3.844136 4.922355 19 C 3.157056 3.702138 3.840395 3.701608 3.839262 20 H 4.047538 3.763616 3.632398 3.763581 3.632123 21 H 3.546842 4.761270 4.898417 4.760776 4.897325 22 O 3.259112 3.063505 3.217967 3.552193 4.007309 23 O 2.110883 3.553043 4.008239 3.066001 3.221198 11 12 13 14 15 11 H 0.000000 12 H 4.890472 0.000000 13 C 2.218629 3.541404 0.000000 14 H 2.586406 4.222613 1.098743 0.000000 15 H 2.503752 4.212876 1.098297 1.746557 0.000000 16 C 3.541449 2.218554 1.558042 2.181763 2.204565 17 H 4.225112 2.584816 2.182280 2.281101 2.897612 18 H 4.210335 2.505083 2.204095 2.898424 2.344465 19 C 4.314786 4.315295 4.824238 5.828298 5.005369 20 H 4.665255 4.664105 5.389765 6.306594 5.730627 21 H 5.124743 5.125270 5.630743 6.673661 5.641885 22 O 4.539271 3.065550 4.374536 5.403632 4.645897 23 O 3.069880 4.537237 3.946819 4.898897 4.026582 16 17 18 19 20 16 C 0.000000 17 H 1.098683 0.000000 18 H 1.098336 1.746611 0.000000 19 C 4.823412 5.828016 5.001545 0.000000 20 H 5.388799 6.306482 5.726795 1.093389 0.000000 21 H 5.629687 6.672783 5.637572 1.104655 1.807405 22 O 3.944354 4.895544 4.022126 1.422887 2.062371 23 O 4.373263 5.403734 4.640083 1.417698 2.061608 21 22 23 21 H 0.000000 22 O 2.077819 0.000000 23 O 2.072288 2.287077 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 -0.756623 0.692252 -0.886828 2 6 0 1.102201 1.366002 0.286246 3 6 0 1.104580 -1.366627 0.286588 4 6 0 -0.756667 -0.690933 -0.888969 5 1 0 -0.453195 1.346254 -1.692968 6 1 0 -0.452062 -1.345617 -1.693973 7 6 0 0.815393 0.705271 1.466471 8 1 0 0.373058 1.244653 2.300180 9 6 0 0.815638 -0.706307 1.466363 10 1 0 0.373262 -1.246101 2.299813 11 1 0 0.965509 -2.445510 0.237229 12 1 0 0.963186 2.444961 0.238358 13 6 0 2.083043 -0.778511 -0.708576 14 1 0 3.088622 -1.138154 -0.450309 15 1 0 1.883430 -1.173052 -1.713936 16 6 0 2.081001 0.779528 -0.709694 17 1 0 3.085930 1.142941 -0.454443 18 1 0 1.877696 1.171406 -1.715399 19 6 0 -2.590789 -0.002404 0.200395 20 1 0 -2.875326 -0.001237 1.256112 21 1 0 -3.487748 -0.002785 -0.444373 22 8 0 -1.794945 1.144325 -0.075744 23 8 0 -1.796183 -1.142749 -0.079039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545923 0.9990472 0.9272755 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 649.1990531282 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005801 -0.000478 0.001468 Ang= 0.69 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=164757868. 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) = -500.490574906 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 0.000291755 0.000395520 -0.000257396 2 6 0.000131199 0.000113695 0.000007537 3 6 -0.000037598 -0.000099417 -0.000053295 4 6 0.000004118 -0.000050409 0.000122570 5 1 0.000044264 0.000102698 0.000072247 6 1 -0.000031183 0.000036531 -0.000012705 7 6 -0.000041972 -0.000108106 0.000064322 8 1 -0.000017589 -0.000003093 -0.000002745 9 6 0.000010321 0.000097845 0.000044539 10 1 -0.000010705 0.000007390 -0.000007912 11 1 0.000017127 -0.000004157 0.000044181 12 1 -0.000020956 0.000004972 -0.000012188 13 6 0.000096192 0.000147512 0.000006862 14 1 0.000010581 0.000029987 0.000014706 15 1 -0.000019854 0.000078131 -0.000032427 16 6 -0.000079368 -0.000174880 -0.000117639 17 1 0.000028069 -0.000080754 0.000039712 18 1 0.000011430 -0.000022212 -0.000015032 19 6 -0.000110085 0.001720073 0.000322200 20 1 -0.000008919 -0.000172790 0.000015613 21 1 0.000019977 0.000312830 -0.000008086 22 8 -0.000836276 -0.001191892 -0.000217927 23 8 0.000549471 -0.001139473 -0.000017135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720073 RMS 0.000329560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001160863 RMS 0.000144304 Search for a saddle point. Step number 18 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 11 12 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03853 -0.00020 0.00192 0.00345 0.00540 Eigenvalues --- 0.01346 0.01446 0.01498 0.01603 0.02305 Eigenvalues --- 0.02438 0.02547 0.02825 0.03210 0.03542 Eigenvalues --- 0.03632 0.04080 0.04362 0.04681 0.05174 Eigenvalues --- 0.05201 0.05471 0.07048 0.07206 0.07502 Eigenvalues --- 0.07508 0.07949 0.08524 0.09155 0.09554 Eigenvalues --- 0.10080 0.10199 0.10659 0.11183 0.11804 Eigenvalues --- 0.11869 0.12663 0.14570 0.18642 0.18978 Eigenvalues --- 0.23839 0.25514 0.25753 0.25894 0.28659 Eigenvalues --- 0.29278 0.29885 0.30412 0.31512 0.31913 Eigenvalues --- 0.31949 0.32768 0.33981 0.35267 0.35273 Eigenvalues --- 0.35975 0.36066 0.37445 0.38794 0.39123 Eigenvalues --- 0.41574 0.41583 0.43842 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D21 1 0.56325 0.56140 -0.17534 0.17316 0.15582 D63 R2 D50 D27 D13 1 -0.15358 -0.12285 -0.11732 0.11711 -0.11241 RFO step: Lambda0=5.016775884D-10 Lambda=-1.97851349D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06639646 RMS(Int)= 0.00282323 Iteration 2 RMS(Cart)= 0.00375009 RMS(Int)= 0.00069001 Iteration 3 RMS(Cart)= 0.00000744 RMS(Int)= 0.00068999 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34442 0.00004 0.00000 -0.00161 -0.00175 4.34267 R2 2.61384 0.00017 0.00000 -0.00074 -0.00135 2.61249 R3 2.04374 0.00002 0.00000 -0.00065 -0.00065 2.04310 R4 2.63232 0.00010 0.00000 -0.00123 -0.00151 2.63080 R5 2.61285 0.00009 0.00000 0.00051 0.00048 2.61333 R6 2.05778 0.00001 0.00000 -0.00054 -0.00054 2.05724 R7 2.86211 0.00007 0.00000 0.00071 0.00083 2.86293 R8 4.35160 0.00000 0.00000 0.00341 0.00338 4.35498 R9 2.61260 0.00004 0.00000 0.00167 0.00165 2.61424 R10 2.05778 0.00000 0.00000 0.00044 0.00044 2.05822 R11 2.86193 0.00010 0.00000 0.00086 0.00101 2.86295 R12 2.04355 -0.00002 0.00000 -0.00036 -0.00036 2.04319 R13 2.63257 0.00021 0.00000 -0.00706 -0.00699 2.62558 R14 2.05421 0.00000 0.00000 0.00029 0.00029 2.05451 R15 2.66750 -0.00007 0.00000 -0.00058 -0.00064 2.66686 R16 2.05426 0.00000 0.00000 0.00022 0.00022 2.05447 R17 2.07632 0.00000 0.00000 -0.00032 -0.00032 2.07600 R18 2.07548 0.00000 0.00000 0.00138 0.00138 2.07686 R19 2.94427 -0.00017 0.00000 -0.00262 -0.00227 2.94200 R20 2.07621 0.00001 0.00000 0.00045 0.00045 2.07666 R21 2.07555 0.00000 0.00000 -0.00127 -0.00127 2.07429 R22 2.06621 0.00002 0.00000 0.00208 0.00208 2.06829 R23 2.08750 -0.00001 0.00000 -0.00142 -0.00142 2.08608 R24 2.68887 -0.00100 0.00000 0.00949 0.00965 2.69851 R25 2.67906 0.00116 0.00000 -0.00476 -0.00440 2.67466 A1 1.86908 -0.00004 0.00000 0.00122 0.00011 1.86919 A2 1.54707 -0.00003 0.00000 0.01461 0.01500 1.56206 A3 1.78285 0.00012 0.00000 -0.01236 -0.01111 1.77174 A4 2.21877 0.00010 0.00000 -0.00218 -0.00223 2.21654 A5 1.90225 -0.00015 0.00000 0.00788 0.00728 1.90953 A6 2.03409 0.00004 0.00000 -0.00932 -0.00885 2.02524 A7 1.69893 0.00000 0.00000 0.00816 0.00858 1.70752 A8 1.73627 -0.00001 0.00000 -0.01079 -0.01051 1.72577 A9 1.64438 -0.00001 0.00000 0.01879 0.01807 1.66245 A10 2.07664 -0.00001 0.00000 0.00269 0.00263 2.07928 A11 2.10635 -0.00003 0.00000 -0.01528 -0.01614 2.09021 A12 2.02335 0.00005 0.00000 0.00566 0.00648 2.02983 A13 1.69770 0.00000 0.00000 -0.00658 -0.00616 1.69154 A14 1.73590 0.00000 0.00000 0.01235 0.01265 1.74855 A15 1.64367 0.00000 0.00000 -0.01782 -0.01853 1.62514 A16 2.07739 0.00000 0.00000 -0.00305 -0.00307 2.07432 A17 2.10632 -0.00003 0.00000 0.01232 0.01143 2.11775 A18 2.02359 0.00003 0.00000 -0.00410 -0.00323 2.02036 A19 1.86775 0.00000 0.00000 -0.00087 -0.00207 1.86568 A20 2.22251 -0.00005 0.00000 0.00027 0.00011 2.22261 A21 1.90017 0.00004 0.00000 -0.00061 -0.00108 1.89909 A22 1.54550 0.00000 0.00000 -0.01417 -0.01369 1.53181 A23 1.78356 0.00000 0.00000 0.02891 0.02987 1.81343 A24 2.03379 0.00001 0.00000 -0.00531 -0.00480 2.02899 A25 2.09665 -0.00001 0.00000 0.00372 0.00399 2.10064 A26 2.06891 0.00002 0.00000 -0.00205 -0.00266 2.06625 A27 2.09015 -0.00001 0.00000 0.00076 0.00103 2.09118 A28 2.06885 0.00000 0.00000 0.00230 0.00172 2.07057 A29 2.09687 0.00000 0.00000 -0.00382 -0.00354 2.09333 A30 2.09028 0.00000 0.00000 -0.00011 0.00015 2.09043 A31 1.88570 0.00000 0.00000 0.00828 0.00914 1.89485 A32 1.92258 0.00003 0.00000 -0.00487 -0.00399 1.91860 A33 1.96921 0.00004 0.00000 -0.00079 -0.00360 1.96561 A34 1.83788 0.00003 0.00000 -0.00213 -0.00255 1.83533 A35 1.90571 -0.00003 0.00000 -0.00034 0.00059 1.90630 A36 1.93728 -0.00006 0.00000 0.00005 0.00079 1.93807 A37 1.96882 0.00002 0.00000 0.00202 -0.00093 1.96789 A38 1.88626 0.00001 0.00000 -0.00881 -0.00800 1.87826 A39 1.92233 0.00002 0.00000 0.00721 0.00820 1.93053 A40 1.90647 -0.00007 0.00000 -0.00389 -0.00301 1.90346 A41 1.93659 -0.00001 0.00000 -0.00118 -0.00036 1.93624 A42 1.83799 0.00002 0.00000 0.00444 0.00401 1.84200 A43 1.93079 0.00001 0.00000 -0.00568 -0.00572 1.92507 A44 1.90930 0.00022 0.00000 -0.00319 -0.00273 1.90657 A45 1.91456 -0.00010 0.00000 0.00137 0.00164 1.91620 A46 1.91894 -0.00031 0.00000 0.00234 0.00288 1.92182 A47 1.91748 0.00026 0.00000 -0.00125 -0.00053 1.91695 A48 1.87183 -0.00008 0.00000 0.00679 0.00476 1.87659 A49 1.84249 0.00048 0.00000 0.01189 0.00838 1.85087 A50 1.84622 -0.00026 0.00000 0.02014 0.01759 1.86381 D1 -0.99762 0.00005 0.00000 0.06102 0.06099 -0.93662 D2 -3.11157 0.00006 0.00000 0.05870 0.05860 -3.05297 D3 1.12639 0.00001 0.00000 0.05046 0.04972 1.17611 D4 3.04049 -0.00005 0.00000 0.05762 0.05764 3.09813 D5 0.92654 -0.00003 0.00000 0.05529 0.05524 0.98178 D6 -1.11868 -0.00008 0.00000 0.04706 0.04637 -1.07232 D7 1.00051 -0.00008 0.00000 0.06485 0.06429 1.06480 D8 -1.11344 -0.00007 0.00000 0.06253 0.06189 -1.05155 D9 3.12452 -0.00012 0.00000 0.05429 0.05302 -3.10564 D10 0.00116 -0.00003 0.00000 -0.06980 -0.06977 -0.06861 D11 -1.77118 -0.00001 0.00000 -0.05018 -0.04975 -1.82094 D12 1.91671 -0.00001 0.00000 -0.03730 -0.03690 1.87981 D13 1.77496 -0.00005 0.00000 -0.05024 -0.05063 1.72433 D14 0.00262 -0.00004 0.00000 -0.03061 -0.03062 -0.02799 D15 -2.59267 -0.00003 0.00000 -0.01774 -0.01776 -2.61043 D16 -1.91515 -0.00009 0.00000 -0.05972 -0.06031 -1.97546 D17 2.59569 -0.00007 0.00000 -0.04009 -0.04029 2.55540 D18 0.00040 -0.00007 0.00000 -0.02722 -0.02743 -0.02704 D19 -2.17230 0.00004 0.00000 0.09611 0.09719 -2.07510 D20 -0.19868 -0.00001 0.00000 0.09472 0.09485 -0.10383 D21 2.45958 0.00000 0.00000 0.08816 0.08799 2.54757 D22 -1.73900 0.00001 0.00000 0.00299 0.00246 -1.73654 D23 1.15238 0.00002 0.00000 0.01395 0.01337 1.16575 D24 0.09609 -0.00001 0.00000 -0.00399 -0.00394 0.09215 D25 2.98747 0.00000 0.00000 0.00697 0.00698 2.99445 D26 2.81002 0.00002 0.00000 -0.02086 -0.02033 2.78969 D27 -0.58179 0.00003 0.00000 -0.00990 -0.00942 -0.59121 D28 -1.21512 -0.00003 0.00000 0.08471 0.08507 -1.13005 D29 2.95846 0.00004 0.00000 0.09436 0.09484 3.05330 D30 0.95915 -0.00001 0.00000 0.09015 0.09021 1.04937 D31 0.54962 -0.00003 0.00000 0.10303 0.10292 0.65254 D32 -1.55998 0.00003 0.00000 0.11267 0.11268 -1.44730 D33 2.72390 -0.00002 0.00000 0.10847 0.10806 2.83196 D34 -3.00722 -0.00002 0.00000 0.08615 0.08627 -2.92094 D35 1.16637 0.00004 0.00000 0.09579 0.09604 1.26240 D36 -0.83294 0.00000 0.00000 0.09159 0.09141 -0.74153 D37 0.99565 0.00003 0.00000 0.05993 0.05999 1.05564 D38 -3.03934 -0.00002 0.00000 0.05475 0.05469 -2.98465 D39 -0.99997 -0.00002 0.00000 0.04840 0.04882 -0.95115 D40 3.10995 0.00003 0.00000 0.05805 0.05823 -3.11500 D41 -0.92504 -0.00003 0.00000 0.05287 0.05293 -0.87211 D42 1.11433 -0.00002 0.00000 0.04652 0.04706 1.16139 D43 -1.12799 0.00006 0.00000 0.05190 0.05273 -1.07526 D44 1.12021 0.00001 0.00000 0.04673 0.04743 1.16764 D45 -3.12361 0.00001 0.00000 0.04037 0.04156 -3.08205 D46 -1.15250 -0.00001 0.00000 0.01535 0.01588 -1.13661 D47 1.74020 -0.00001 0.00000 0.00799 0.00851 1.74872 D48 -2.98661 -0.00002 0.00000 0.00567 0.00561 -2.98100 D49 -0.09391 -0.00001 0.00000 -0.00169 -0.00176 -0.09567 D50 0.58005 -0.00002 0.00000 -0.00707 -0.00749 0.57257 D51 -2.81043 -0.00002 0.00000 -0.01443 -0.01486 -2.82529 D52 -2.96303 -0.00002 0.00000 0.08850 0.08807 -2.87496 D53 -0.96402 0.00003 0.00000 0.08799 0.08796 -0.87606 D54 1.21164 0.00000 0.00000 0.08375 0.08334 1.29497 D55 1.55731 -0.00001 0.00000 0.10494 0.10487 1.66218 D56 -2.72687 0.00003 0.00000 0.10443 0.10476 -2.62210 D57 -0.55121 0.00000 0.00000 0.10019 0.10014 -0.45107 D58 -1.17168 -0.00001 0.00000 0.09250 0.09226 -1.07942 D59 0.82733 0.00004 0.00000 0.09198 0.09215 0.91948 D60 3.00299 0.00001 0.00000 0.08775 0.08753 3.09052 D61 0.19900 -0.00009 0.00000 -0.05058 -0.05086 0.14814 D62 2.17066 -0.00007 0.00000 -0.03840 -0.03956 2.13110 D63 -2.46273 -0.00007 0.00000 -0.04104 -0.04118 -2.50391 D64 0.00163 -0.00001 0.00000 -0.03651 -0.03645 -0.03482 D65 -2.89203 -0.00001 0.00000 -0.02863 -0.02855 -2.92059 D66 2.89396 0.00000 0.00000 -0.02515 -0.02516 2.86880 D67 0.00030 0.00000 0.00000 -0.01727 -0.01726 -0.01696 D68 0.00143 0.00001 0.00000 -0.13672 -0.13662 -0.13519 D69 2.09947 0.00000 0.00000 -0.14923 -0.14935 1.95012 D70 -2.16502 -0.00002 0.00000 -0.14682 -0.14647 -2.31149 D71 -2.09564 0.00001 0.00000 -0.14644 -0.14625 -2.24189 D72 0.00240 0.00000 0.00000 -0.15895 -0.15898 -0.15657 D73 2.02109 -0.00002 0.00000 -0.15654 -0.15609 1.86500 D74 2.16904 0.00003 0.00000 -0.14369 -0.14395 2.02509 D75 -2.01611 0.00001 0.00000 -0.15620 -0.15668 -2.17278 D76 0.00259 0.00000 0.00000 -0.15379 -0.15379 -0.15121 D77 2.39575 -0.00010 0.00000 -0.12359 -0.12367 2.27208 D78 -1.76384 -0.00015 0.00000 -0.13120 -0.13068 -1.89453 D79 0.32038 -0.00006 0.00000 -0.12737 -0.12686 0.19352 D80 -2.39260 -0.00005 0.00000 0.10889 0.10926 -2.28334 D81 1.76454 -0.00016 0.00000 0.11588 0.11565 1.88019 D82 -0.32062 0.00011 0.00000 0.10975 0.10967 -0.21096 Item Value Threshold Converged? Maximum Force 0.001161 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.300474 0.001800 NO RMS Displacement 0.066343 0.001200 NO Predicted change in Energy=-7.290716D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703458 0.654883 -0.922811 2 6 0 1.070011 1.363665 0.355252 3 6 0 1.128126 -1.367725 0.353279 4 6 0 -0.720989 -0.726196 -0.863349 5 1 0 -0.346795 1.266467 -1.739920 6 1 0 -0.404627 -1.419779 -1.630075 7 6 0 0.740548 0.696856 1.521129 8 1 0 0.241970 1.221787 2.332221 9 6 0 0.791927 -0.713443 1.524892 10 1 0 0.346333 -1.267695 2.347212 11 1 0 1.022632 -2.450789 0.307305 12 1 0 0.902938 2.437646 0.293617 13 6 0 2.095855 -0.757741 -0.640030 14 1 0 3.099896 -1.156199 -0.440048 15 1 0 1.850471 -1.094277 -1.657079 16 6 0 2.135865 0.796519 -0.559911 17 1 0 3.112963 1.110581 -0.167129 18 1 0 2.063769 1.242847 -1.560141 19 6 0 -2.560768 0.032053 0.190209 20 1 0 -2.772726 0.097528 1.261982 21 1 0 -3.502354 -0.001255 -0.385043 22 8 0 -1.783272 1.162539 -0.205594 23 8 0 -1.793733 -1.127136 -0.076649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.298045 0.000000 3 C 3.012316 2.732009 0.000000 4 C 1.382470 3.010015 2.304554 0.000000 5 H 1.081161 2.531112 3.673668 2.208869 0.000000 6 H 2.212181 3.723391 2.507137 1.081208 2.689112 7 C 2.838971 1.382914 2.403452 3.137977 3.484424 8 H 3.436633 2.148066 3.377433 3.864401 4.114726 9 C 3.178009 2.399952 1.383398 2.827149 3.984435 10 H 3.935914 3.378708 2.144056 3.426383 4.858708 11 H 3.760023 3.815050 1.089161 2.717511 4.459198 12 H 2.690436 1.088644 3.812494 3.739733 2.658715 13 C 3.148273 2.557988 1.515006 2.825859 3.357635 14 H 4.240115 3.332064 2.135881 3.868236 4.408928 15 H 3.181394 3.271097 2.153623 2.716229 3.226136 16 C 2.865923 1.514999 2.556053 3.251516 2.788705 17 H 3.917115 2.123814 3.217515 4.307861 3.803669 18 H 2.899903 2.161222 3.369227 3.481024 2.417374 19 C 2.253072 3.870787 3.948913 2.251602 3.186041 20 H 3.060366 4.146311 4.264898 3.066786 4.032738 21 H 2.924642 4.828827 4.884025 2.913813 3.660651 22 O 1.392162 2.914829 3.897539 2.264599 2.104382 23 O 2.253949 3.819903 2.963103 1.389398 3.254141 6 7 8 9 10 6 H 0.000000 7 C 3.965054 0.000000 8 H 4.805804 1.087199 0.000000 9 C 3.447386 1.411239 2.167798 0.000000 10 H 4.050418 2.167320 2.491713 1.087180 0.000000 11 H 2.617918 3.385352 4.265857 2.134037 2.453225 12 H 4.504447 2.136236 2.463959 3.384925 4.272775 13 C 2.769638 2.936548 4.023642 2.527662 3.499213 14 H 3.710434 3.584209 4.637675 3.063289 3.919612 15 H 2.278628 3.813279 4.885278 3.374979 4.280987 16 C 3.537136 2.507503 3.483119 2.903886 3.989332 17 H 4.573443 2.941044 3.808112 3.402530 4.430841 18 H 3.631452 3.397536 4.297660 3.868085 4.951749 19 C 3.173357 3.621049 3.722771 3.684794 3.846198 20 H 4.034118 3.573435 3.390835 3.665180 3.573525 21 H 3.627427 4.703516 4.785324 4.753516 4.886868 22 O 3.255484 3.093234 3.247402 3.625678 4.118018 23 O 2.104374 3.507480 3.932452 3.069481 3.236470 11 12 13 14 15 11 H 0.000000 12 H 4.889919 0.000000 13 C 2.217130 3.536275 0.000000 14 H 2.559205 4.275583 1.098572 0.000000 15 H 2.526707 4.144577 1.099026 1.745296 0.000000 16 C 3.540673 2.223042 1.556838 2.181016 2.204618 17 H 4.156674 2.618702 2.179168 2.283188 2.945376 18 H 4.267818 2.492287 2.202268 2.843165 2.348839 19 C 4.361074 4.218392 4.795541 5.818272 4.913260 20 H 4.670125 4.463674 5.296434 6.241508 5.596005 21 H 5.191826 5.080887 5.654841 6.702733 5.609413 22 O 4.603510 3.015100 4.350153 5.410808 4.517092 23 O 3.135504 4.485175 3.947498 4.907189 3.972287 16 17 18 19 20 16 C 0.000000 17 H 1.098924 0.000000 18 H 1.097665 1.748939 0.000000 19 C 4.817204 5.786376 5.090785 0.000000 20 H 5.282248 6.140844 5.715577 1.094491 0.000000 21 H 5.697064 6.711639 5.823261 1.103906 1.804109 22 O 3.952107 4.896662 4.079335 1.427992 2.065683 23 O 4.401788 5.393629 4.764230 1.415371 2.061592 21 22 23 21 H 0.000000 22 O 2.083714 0.000000 23 O 2.069324 2.293327 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 -0.749028 0.681915 -0.904462 2 6 0 1.061229 1.357025 0.339806 3 6 0 1.136124 -1.372000 0.236451 4 6 0 -0.756054 -0.700504 -0.894798 5 1 0 -0.423304 1.325289 -1.709995 6 1 0 -0.460880 -1.363526 -1.696226 7 6 0 0.774538 0.646038 1.490787 8 1 0 0.299758 1.137574 2.336351 9 6 0 0.834727 -0.763055 1.441497 10 1 0 0.419940 -1.349981 2.257236 11 1 0 1.035865 -2.453439 0.154540 12 1 0 0.885579 2.431272 0.322833 13 6 0 2.066766 -0.719340 -0.765139 14 1 0 3.079302 -1.117362 -0.612789 15 1 0 1.790044 -1.020641 -1.785189 16 6 0 2.099793 0.831254 -0.629818 17 1 0 3.087359 1.138088 -0.258066 18 1 0 1.991978 1.312952 -1.610231 19 6 0 -2.564721 0.005524 0.245360 20 1 0 -2.741602 0.030595 1.325172 21 1 0 -3.524550 -0.013881 -0.299581 22 8 0 -1.807708 1.155299 -0.134255 23 8 0 -1.799759 -1.137558 -0.088516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9485312 1.0009518 0.9302796 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 649.2836315658 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.014988 0.000576 -0.003031 Ang= -1.75 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=164757868. 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) = -500.490318242 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 0.000621319 0.001292015 -0.000221813 2 6 -0.000093839 0.000009169 -0.000310920 3 6 0.000140513 -0.000142054 0.000251575 4 6 -0.000279868 0.000188576 -0.000633437 5 1 -0.000138473 0.000083027 -0.000092729 6 1 0.000148684 0.000080221 0.000032611 7 6 0.000114740 -0.000052426 0.000162801 8 1 -0.000021931 -0.000002871 0.000006033 9 6 -0.000022360 0.000009329 0.000079580 10 1 0.000003076 -0.000010860 -0.000016434 11 1 -0.000181575 0.000039020 -0.000134451 12 1 0.000141472 0.000038033 0.000052645 13 6 -0.000036712 0.000132520 -0.000047420 14 1 -0.000015576 0.000105646 0.000223050 15 1 0.000213571 -0.000078994 -0.000051736 16 6 0.000023019 -0.000154513 0.000076064 17 1 0.000085137 0.000070952 -0.000188822 18 1 -0.000255960 -0.000112734 -0.000003554 19 6 -0.000196203 0.004245029 0.000171672 20 1 -0.000195147 -0.000381040 0.000036651 21 1 0.000309742 0.000953220 -0.000311818 22 8 -0.001644760 -0.003122924 0.000323639 23 8 0.001281128 -0.003188339 0.000596815 ------------------------------------------------------------------- Cartesian Forces: Max 0.004245029 RMS 0.000828944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002908556 RMS 0.000376586 Search for a saddle point. Step number 19 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 10 11 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03844 0.00072 0.00169 0.00327 0.00458 Eigenvalues --- 0.01345 0.01446 0.01498 0.01603 0.02306 Eigenvalues --- 0.02434 0.02547 0.02821 0.03210 0.03549 Eigenvalues --- 0.03637 0.04079 0.04362 0.04680 0.05172 Eigenvalues --- 0.05200 0.05474 0.07030 0.07201 0.07498 Eigenvalues --- 0.07507 0.07952 0.08523 0.09141 0.09554 Eigenvalues --- 0.10134 0.10223 0.10659 0.11228 0.11802 Eigenvalues --- 0.11870 0.12691 0.14560 0.18620 0.18984 Eigenvalues --- 0.24187 0.25501 0.25849 0.25985 0.28634 Eigenvalues --- 0.29634 0.29899 0.30410 0.31510 0.31910 Eigenvalues --- 0.32030 0.32768 0.33980 0.35267 0.35274 Eigenvalues --- 0.35975 0.36067 0.37580 0.38795 0.39149 Eigenvalues --- 0.41559 0.41641 0.43838 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D21 1 0.57382 0.54982 -0.17941 0.16922 0.15864 D63 R2 D27 D13 D50 1 -0.14678 -0.12293 0.11917 -0.11622 -0.11534 RFO step: Lambda0=4.567187076D-08 Lambda=-3.88444828D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04102183 RMS(Int)= 0.00106150 Iteration 2 RMS(Cart)= 0.00140391 RMS(Int)= 0.00025861 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00025861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34267 -0.00005 0.00000 -0.00311 -0.00314 4.33954 R2 2.61249 0.00043 0.00000 0.00206 0.00182 2.61431 R3 2.04310 0.00007 0.00000 0.00044 0.00044 2.04354 R4 2.63080 -0.00010 0.00000 0.00182 0.00174 2.63254 R5 2.61333 0.00021 0.00000 0.00028 0.00025 2.61358 R6 2.05724 0.00001 0.00000 0.00038 0.00038 2.05762 R7 2.86293 -0.00003 0.00000 -0.00046 -0.00040 2.86253 R8 4.35498 0.00014 0.00000 0.00324 0.00320 4.35818 R9 2.61424 0.00002 0.00000 -0.00106 -0.00107 2.61317 R10 2.05822 -0.00001 0.00000 -0.00034 -0.00034 2.05788 R11 2.86295 0.00009 0.00000 -0.00060 -0.00054 2.86240 R12 2.04319 -0.00003 0.00000 0.00014 0.00014 2.04333 R13 2.62558 0.00079 0.00000 0.00462 0.00463 2.63021 R14 2.05451 0.00001 0.00000 -0.00017 -0.00017 2.05434 R15 2.66686 0.00003 0.00000 0.00032 0.00029 2.66714 R16 2.05447 -0.00001 0.00000 -0.00013 -0.00013 2.05435 R17 2.07600 -0.00001 0.00000 0.00020 0.00020 2.07620 R18 2.07686 0.00002 0.00000 -0.00081 -0.00081 2.07605 R19 2.94200 -0.00011 0.00000 0.00056 0.00071 2.94270 R20 2.07666 0.00003 0.00000 -0.00024 -0.00024 2.07642 R21 2.07429 -0.00003 0.00000 0.00075 0.00075 2.07503 R22 2.06829 0.00005 0.00000 -0.00122 -0.00122 2.06707 R23 2.08608 -0.00013 0.00000 0.00067 0.00067 2.08675 R24 2.69851 -0.00267 0.00000 -0.01488 -0.01479 2.68372 R25 2.67466 0.00291 0.00000 0.01166 0.01178 2.68644 A1 1.86919 -0.00003 0.00000 0.00191 0.00145 1.87064 A2 1.56206 -0.00002 0.00000 -0.00902 -0.00885 1.55321 A3 1.77174 0.00021 0.00000 0.00764 0.00820 1.77994 A4 2.21654 0.00011 0.00000 0.00273 0.00272 2.21927 A5 1.90953 -0.00029 0.00000 -0.00666 -0.00687 1.90266 A6 2.02524 0.00012 0.00000 0.00470 0.00483 2.03006 A7 1.70752 0.00009 0.00000 -0.00454 -0.00438 1.70314 A8 1.72577 -0.00002 0.00000 0.00619 0.00629 1.73205 A9 1.66245 -0.00003 0.00000 -0.01000 -0.01026 1.65219 A10 2.07928 -0.00002 0.00000 -0.00175 -0.00176 2.07751 A11 2.09021 -0.00006 0.00000 0.00996 0.00964 2.09984 A12 2.02983 0.00005 0.00000 -0.00453 -0.00421 2.02562 A13 1.69154 0.00008 0.00000 0.00286 0.00301 1.69455 A14 1.74855 -0.00006 0.00000 -0.00813 -0.00800 1.74055 A15 1.62514 -0.00006 0.00000 0.01088 0.01058 1.63571 A16 2.07432 0.00004 0.00000 0.00227 0.00224 2.07656 A17 2.11775 -0.00004 0.00000 -0.00638 -0.00669 2.11106 A18 2.02036 0.00001 0.00000 0.00171 0.00204 2.02240 A19 1.86568 -0.00005 0.00000 0.00055 0.00012 1.86580 A20 2.22261 -0.00008 0.00000 -0.00036 -0.00046 2.22215 A21 1.89909 0.00013 0.00000 0.00299 0.00285 1.90194 A22 1.53181 0.00002 0.00000 0.00699 0.00718 1.53898 A23 1.81343 -0.00004 0.00000 -0.01956 -0.01928 1.79415 A24 2.02899 -0.00002 0.00000 0.00268 0.00287 2.03186 A25 2.10064 -0.00002 0.00000 -0.00258 -0.00248 2.09816 A26 2.06625 0.00004 0.00000 0.00176 0.00152 2.06777 A27 2.09118 -0.00003 0.00000 -0.00082 -0.00072 2.09046 A28 2.07057 -0.00004 0.00000 -0.00034 -0.00056 2.07001 A29 2.09333 0.00001 0.00000 0.00184 0.00194 2.09527 A30 2.09043 0.00004 0.00000 -0.00028 -0.00019 2.09024 A31 1.89485 -0.00003 0.00000 -0.00594 -0.00561 1.88923 A32 1.91860 0.00000 0.00000 0.00199 0.00232 1.92092 A33 1.96561 0.00008 0.00000 0.00406 0.00300 1.96861 A34 1.83533 0.00002 0.00000 0.00193 0.00177 1.83710 A35 1.90630 -0.00004 0.00000 -0.00104 -0.00070 1.90561 A36 1.93807 -0.00004 0.00000 -0.00133 -0.00104 1.93702 A37 1.96789 0.00001 0.00000 0.00251 0.00143 1.96932 A38 1.87826 0.00003 0.00000 0.00425 0.00455 1.88281 A39 1.93053 -0.00002 0.00000 -0.00549 -0.00512 1.92540 A40 1.90346 -0.00004 0.00000 0.00089 0.00121 1.90467 A41 1.93624 0.00001 0.00000 -0.00033 -0.00003 1.93621 A42 1.84200 0.00002 0.00000 -0.00187 -0.00203 1.83997 A43 1.92507 0.00010 0.00000 0.00400 0.00399 1.92907 A44 1.90657 0.00045 0.00000 0.00683 0.00704 1.91361 A45 1.91620 -0.00026 0.00000 -0.00508 -0.00500 1.91120 A46 1.92182 -0.00104 0.00000 -0.00475 -0.00460 1.91722 A47 1.91695 0.00070 0.00000 0.00067 0.00095 1.91790 A48 1.87659 0.00005 0.00000 -0.00183 -0.00256 1.87403 A49 1.85087 0.00112 0.00000 0.00125 -0.00001 1.85086 A50 1.86381 -0.00102 0.00000 -0.01248 -0.01335 1.85046 D1 -0.93662 0.00006 0.00000 -0.03784 -0.03786 -0.97449 D2 -3.05297 0.00005 0.00000 -0.03638 -0.03645 -3.08942 D3 1.17611 0.00001 0.00000 -0.03063 -0.03095 1.14517 D4 3.09813 -0.00005 0.00000 -0.03772 -0.03771 3.06042 D5 0.98178 -0.00006 0.00000 -0.03626 -0.03629 0.94549 D6 -1.07232 -0.00010 0.00000 -0.03050 -0.03079 -1.10311 D7 1.06480 -0.00019 0.00000 -0.04122 -0.04139 1.02342 D8 -1.05155 -0.00019 0.00000 -0.03976 -0.03997 -1.09152 D9 -3.10564 -0.00023 0.00000 -0.03401 -0.03447 -3.14012 D10 -0.06861 0.00003 0.00000 0.04336 0.04337 -0.02525 D11 -1.82094 0.00007 0.00000 0.03373 0.03388 -1.78706 D12 1.87981 0.00002 0.00000 0.02246 0.02252 1.90234 D13 1.72433 0.00003 0.00000 0.03418 0.03401 1.75834 D14 -0.02799 0.00008 0.00000 0.02455 0.02453 -0.00347 D15 -2.61043 0.00002 0.00000 0.01328 0.01317 -2.59726 D16 -1.97546 -0.00008 0.00000 0.03663 0.03633 -1.93913 D17 2.55540 -0.00003 0.00000 0.02700 0.02685 2.58224 D18 -0.02704 -0.00008 0.00000 0.01574 0.01549 -0.01155 D19 -2.07510 -0.00006 0.00000 -0.06005 -0.05971 -2.13482 D20 -0.10383 -0.00010 0.00000 -0.05679 -0.05683 -0.16065 D21 2.54757 -0.00018 0.00000 -0.05482 -0.05501 2.49256 D22 -1.73654 0.00001 0.00000 -0.00006 -0.00025 -1.73680 D23 1.16575 -0.00003 0.00000 -0.00789 -0.00809 1.15765 D24 0.09215 0.00004 0.00000 0.00396 0.00398 0.09613 D25 2.99445 0.00000 0.00000 -0.00387 -0.00386 2.99058 D26 2.78969 0.00000 0.00000 0.01202 0.01220 2.80189 D27 -0.59121 -0.00004 0.00000 0.00419 0.00436 -0.58685 D28 -1.13005 -0.00013 0.00000 -0.05284 -0.05270 -1.18275 D29 3.05330 -0.00011 0.00000 -0.05835 -0.05818 2.99512 D30 1.04937 -0.00013 0.00000 -0.05564 -0.05562 0.99375 D31 0.65254 -0.00005 0.00000 -0.06206 -0.06207 0.59047 D32 -1.44730 -0.00003 0.00000 -0.06756 -0.06754 -1.51484 D33 2.83196 -0.00006 0.00000 -0.06485 -0.06498 2.76697 D34 -2.92094 -0.00010 0.00000 -0.05367 -0.05361 -2.97456 D35 1.26240 -0.00008 0.00000 -0.05917 -0.05909 1.20331 D36 -0.74153 -0.00010 0.00000 -0.05646 -0.05653 -0.79805 D37 1.05564 0.00000 0.00000 -0.03754 -0.03747 1.01817 D38 -2.98465 -0.00009 0.00000 -0.03532 -0.03535 -3.02000 D39 -0.95115 -0.00011 0.00000 -0.03232 -0.03214 -0.98330 D40 -3.11500 0.00005 0.00000 -0.03639 -0.03628 3.13190 D41 -0.87211 -0.00004 0.00000 -0.03417 -0.03416 -0.90627 D42 1.16139 -0.00006 0.00000 -0.03117 -0.03095 1.13043 D43 -1.07526 0.00004 0.00000 -0.03338 -0.03303 -1.10829 D44 1.16764 -0.00005 0.00000 -0.03116 -0.03091 1.13673 D45 -3.08205 -0.00007 0.00000 -0.02816 -0.02770 -3.10976 D46 -1.13661 -0.00001 0.00000 -0.01013 -0.00990 -1.14651 D47 1.74872 0.00002 0.00000 -0.00490 -0.00469 1.74403 D48 -2.98100 0.00000 0.00000 -0.00294 -0.00295 -2.98395 D49 -0.09567 0.00002 0.00000 0.00229 0.00226 -0.09341 D50 0.57257 -0.00004 0.00000 0.00329 0.00313 0.57570 D51 -2.82529 -0.00001 0.00000 0.00852 0.00835 -2.81695 D52 -2.87496 -0.00003 0.00000 -0.05382 -0.05398 -2.92895 D53 -0.87606 -0.00003 0.00000 -0.05373 -0.05374 -0.92980 D54 1.29497 -0.00002 0.00000 -0.05102 -0.05116 1.24381 D55 1.66218 -0.00008 0.00000 -0.06299 -0.06301 1.59917 D56 -2.62210 -0.00008 0.00000 -0.06291 -0.06277 -2.68487 D57 -0.45107 -0.00007 0.00000 -0.06020 -0.06019 -0.51126 D58 -1.07942 -0.00012 0.00000 -0.05714 -0.05724 -1.13666 D59 0.91948 -0.00012 0.00000 -0.05706 -0.05699 0.86249 D60 3.09052 -0.00011 0.00000 -0.05434 -0.05441 3.03610 D61 0.14814 -0.00011 0.00000 0.03073 0.03056 0.17870 D62 2.13110 -0.00012 0.00000 0.02322 0.02269 2.15379 D63 -2.50391 -0.00013 0.00000 0.02199 0.02180 -2.48211 D64 -0.03482 0.00007 0.00000 0.02394 0.02395 -0.01088 D65 -2.92059 0.00004 0.00000 0.01840 0.01843 -2.90216 D66 2.86880 0.00003 0.00000 0.01590 0.01589 2.88469 D67 -0.01696 0.00000 0.00000 0.01036 0.01037 -0.00659 D68 -0.13519 0.00006 0.00000 0.08280 0.08284 -0.05236 D69 1.95012 0.00008 0.00000 0.09034 0.09030 2.04042 D70 -2.31149 0.00008 0.00000 0.08841 0.08854 -2.22295 D71 -2.24189 0.00007 0.00000 0.08839 0.08847 -2.15342 D72 -0.15657 0.00009 0.00000 0.09593 0.09593 -0.06064 D73 1.86500 0.00009 0.00000 0.09400 0.09417 1.95917 D74 2.02509 0.00009 0.00000 0.08742 0.08732 2.11242 D75 -2.17278 0.00011 0.00000 0.09496 0.09479 -2.07799 D76 -0.15121 0.00011 0.00000 0.09303 0.09303 -0.05818 D77 2.27208 0.00005 0.00000 0.07243 0.07244 2.34452 D78 -1.89453 -0.00020 0.00000 0.07876 0.07898 -1.81554 D79 0.19352 0.00008 0.00000 0.07576 0.07600 0.26952 D80 -2.28334 -0.00038 0.00000 -0.06988 -0.06969 -2.35303 D81 1.88019 -0.00078 0.00000 -0.07202 -0.07205 1.80814 D82 -0.21096 0.00005 0.00000 -0.06558 -0.06553 -0.27648 Item Value Threshold Converged? Maximum Force 0.002909 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.182205 0.001800 NO RMS Displacement 0.040979 0.001200 NO Predicted change in Energy=-2.354133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711332 0.679263 -0.887576 2 6 0 1.092849 1.364725 0.356794 3 6 0 1.118170 -1.367985 0.357256 4 6 0 -0.719616 -0.704002 -0.867673 5 1 0 -0.375216 1.318880 -1.692145 6 1 0 -0.394853 -1.372867 -1.652734 7 6 0 0.770007 0.701747 1.526859 8 1 0 0.291336 1.235619 2.343963 9 6 0 0.789891 -0.709504 1.528093 10 1 0 0.331764 -1.254935 2.349336 11 1 0 0.992436 -2.448495 0.306570 12 1 0 0.944198 2.441960 0.301545 13 6 0 2.108970 -0.771188 -0.620762 14 1 0 3.110236 -1.146266 -0.368024 15 1 0 1.908290 -1.143295 -1.634755 16 6 0 2.123128 0.785670 -0.590729 17 1 0 3.113776 1.130517 -0.263548 18 1 0 1.988476 1.198810 -1.599154 19 6 0 -2.574359 0.013707 0.178923 20 1 0 -2.849078 0.033599 1.237522 21 1 0 -3.478110 0.003609 -0.455529 22 8 0 -1.781123 1.150503 -0.129848 23 8 0 -1.785259 -1.138936 -0.085066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.296385 0.000000 3 C 3.014616 2.732827 0.000000 4 C 1.383433 3.010644 2.306249 0.000000 5 H 1.081396 2.521006 3.694522 2.211429 0.000000 6 H 2.212885 3.707542 2.515814 1.081282 2.692107 7 C 2.832732 1.383046 2.402702 3.151014 3.471942 8 H 3.428953 2.146609 3.377782 3.885713 4.091625 9 C 3.165091 2.401281 1.382831 2.831667 3.980170 10 H 3.912387 3.378178 2.144667 3.429006 4.843338 11 H 3.756551 3.814872 1.088981 2.711683 4.478666 12 H 2.694790 1.088846 3.814322 3.745988 2.641394 13 C 3.182625 2.559344 1.514718 2.840137 3.418688 14 H 4.266951 3.301559 2.131553 3.887546 4.469745 15 H 3.277561 3.304750 2.154735 2.772594 3.358570 16 C 2.851948 1.514788 2.558680 3.221337 2.781933 17 H 3.901858 2.126928 3.257354 4.292473 3.774843 18 H 2.839936 2.157640 3.342665 3.389619 2.368565 19 C 2.247500 3.912199 3.946600 2.247341 3.168691 20 H 3.082674 4.252806 4.298646 3.083911 4.044118 21 H 2.880665 4.837992 4.864944 2.877476 3.589862 22 O 1.393080 2.922742 3.871169 2.260613 2.108482 23 O 2.259024 3.840191 2.945847 1.391847 3.257574 6 7 8 9 10 6 H 0.000000 7 C 3.971238 0.000000 8 H 4.821684 1.087109 0.000000 9 C 3.458515 1.411392 2.167419 0.000000 10 H 4.069207 2.167286 2.490888 1.087113 0.000000 11 H 2.630669 3.385646 4.267927 2.134767 2.456413 12 H 4.490565 2.135434 2.460277 3.385256 4.270311 13 C 2.774187 2.928248 4.015055 2.522172 3.494847 14 H 3.739983 3.533045 4.579787 3.028205 3.887900 15 H 2.314626 3.833493 4.909579 3.382691 4.286127 16 C 3.482436 2.514390 3.488601 2.915900 4.002129 17 H 4.528493 2.980378 3.843999 3.463538 4.500793 18 H 3.506658 3.391709 4.292995 3.854600 4.935193 19 C 3.166671 3.670847 3.793769 3.696143 3.842617 20 H 4.044124 3.691601 3.539953 3.725416 3.607521 21 H 3.582522 4.739595 4.854248 4.760159 4.895543 22 O 3.257042 3.074789 3.228323 3.580294 4.049294 23 O 2.108444 3.537768 3.981325 3.068891 3.228244 11 12 13 14 15 11 H 0.000000 12 H 4.890695 0.000000 13 C 2.218096 3.540010 0.000000 14 H 2.576034 4.244457 1.098678 0.000000 15 H 2.512186 4.187217 1.098598 1.746222 0.000000 16 C 3.541670 2.220209 1.557212 2.180907 2.203871 17 H 4.199338 2.597360 2.180303 2.279182 2.916098 18 H 4.233995 2.499719 2.202876 2.876353 2.343748 19 C 4.335985 4.276880 4.815510 5.827462 4.972145 20 H 4.667407 4.589684 5.355664 6.283572 5.680457 21 H 5.155520 5.106420 5.642967 6.688511 5.631986 22 O 4.564633 3.046529 4.366545 5.408999 4.597610 23 O 3.095790 4.519096 3.948067 4.903672 4.005478 16 17 18 19 20 16 C 0.000000 17 H 1.098795 0.000000 18 H 1.098060 1.747801 0.000000 19 C 4.822311 5.813599 5.038402 0.000000 20 H 5.350789 6.245964 5.727684 1.093845 0.000000 21 H 5.657187 6.690272 5.711387 1.104262 1.806378 22 O 3.948251 4.896765 4.046117 1.420165 2.063420 23 O 4.385806 5.402113 4.690266 1.421604 2.062956 21 22 23 21 H 0.000000 22 O 2.073933 0.000000 23 O 2.075668 2.289881 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 -0.753007 0.688807 -0.893508 2 6 0 1.085243 1.363267 0.306211 3 6 0 1.118438 -1.369100 0.268655 4 6 0 -0.756714 -0.694620 -0.892236 5 1 0 -0.442702 1.340365 -1.698864 6 1 0 -0.453411 -1.351719 -1.695604 7 6 0 0.799096 0.683443 1.476158 8 1 0 0.343291 1.204623 2.314262 9 6 0 0.823072 -0.727623 1.457556 10 1 0 0.391034 -1.285629 2.284471 11 1 0 0.994371 -2.449231 0.206977 12 1 0 0.931921 2.440658 0.270077 13 6 0 2.078125 -0.755860 -0.729999 14 1 0 3.087510 -1.131039 -0.512113 15 1 0 1.848583 -1.114853 -1.742596 16 6 0 2.088681 0.800486 -0.679168 17 1 0 3.087585 1.144119 -0.376745 18 1 0 1.923042 1.226805 -1.677443 19 6 0 -2.581717 0.002753 0.218429 20 1 0 -2.825029 0.007400 1.284860 21 1 0 -3.503823 -0.001715 -0.389104 22 8 0 -1.801247 1.146225 -0.098126 23 8 0 -1.797462 -1.143612 -0.084470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9518052 0.9993150 0.9279087 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 649.1171465400 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.009246 -0.000259 0.001682 Ang= 1.08 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=164757868. 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) = -500.490559662 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 -0.000010272 -0.000128059 0.000052221 2 6 -0.000043524 -0.000090263 0.000014816 3 6 -0.000001206 0.000058212 -0.000001222 4 6 -0.000170301 0.000075513 -0.000052413 5 1 -0.000059042 -0.000000834 -0.000023067 6 1 0.000051104 0.000026547 -0.000006674 7 6 -0.000002779 0.000026223 -0.000023973 8 1 0.000003012 -0.000000559 -0.000001202 9 6 0.000037694 -0.000017056 -0.000000555 10 1 -0.000003492 0.000000080 -0.000000287 11 1 -0.000045696 0.000004604 -0.000011682 12 1 0.000050518 0.000006809 0.000008339 13 6 -0.000034219 -0.000137279 -0.000014043 14 1 -0.000019620 -0.000004925 0.000058194 15 1 0.000083772 -0.000058317 0.000008320 16 6 0.000011546 0.000107201 0.000057105 17 1 -0.000000276 0.000076194 -0.000100703 18 1 -0.000083071 -0.000006139 0.000005555 19 6 -0.000000932 -0.000330311 -0.000222056 20 1 -0.000016739 0.000028894 -0.000022255 21 1 -0.000045384 -0.000082342 -0.000000579 22 8 0.000278189 0.000184202 0.000185079 23 8 0.000020718 0.000261606 0.000091082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330311 RMS 0.000089243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264698 RMS 0.000041599 Search for a saddle point. Step number 20 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03844 0.00060 0.00211 0.00343 0.00467 Eigenvalues --- 0.01344 0.01447 0.01497 0.01603 0.02305 Eigenvalues --- 0.02432 0.02542 0.02818 0.03211 0.03475 Eigenvalues --- 0.03616 0.04079 0.04361 0.04681 0.05170 Eigenvalues --- 0.05204 0.05477 0.07025 0.07204 0.07500 Eigenvalues --- 0.07508 0.07951 0.08524 0.09149 0.09556 Eigenvalues --- 0.10169 0.10232 0.10658 0.11292 0.11804 Eigenvalues --- 0.11870 0.12685 0.14569 0.18659 0.18990 Eigenvalues --- 0.24332 0.25515 0.25856 0.25889 0.28656 Eigenvalues --- 0.29464 0.29889 0.30412 0.31512 0.31913 Eigenvalues --- 0.31992 0.32767 0.33982 0.35267 0.35274 Eigenvalues --- 0.35975 0.36067 0.37510 0.38795 0.39135 Eigenvalues --- 0.41572 0.41612 0.43842 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D21 1 0.57041 0.55378 -0.17911 0.16899 0.15928 D63 R2 D27 D13 D50 1 -0.14854 -0.12318 0.11971 -0.11791 -0.11485 RFO step: Lambda0=1.641263167D-11 Lambda=-6.61788729D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02619054 RMS(Int)= 0.00043675 Iteration 2 RMS(Cart)= 0.00058609 RMS(Int)= 0.00011590 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00011590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33954 -0.00004 0.00000 0.01633 0.01630 4.35584 R2 2.61431 -0.00010 0.00000 -0.00027 -0.00035 2.61395 R3 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R4 2.63254 -0.00005 0.00000 -0.00031 -0.00035 2.63219 R5 2.61358 -0.00003 0.00000 -0.00116 -0.00115 2.61242 R6 2.05762 0.00000 0.00000 0.00016 0.00016 2.05778 R7 2.86253 -0.00004 0.00000 -0.00067 -0.00067 2.86187 R8 4.35818 0.00001 0.00000 -0.01861 -0.01860 4.33957 R9 2.61317 -0.00002 0.00000 -0.00016 -0.00014 2.61303 R10 2.05788 0.00000 0.00000 -0.00005 -0.00005 2.05783 R11 2.86240 -0.00005 0.00000 -0.00031 -0.00030 2.86211 R12 2.04333 0.00000 0.00000 0.00047 0.00047 2.04380 R13 2.63021 -0.00012 0.00000 0.00260 0.00262 2.63283 R14 2.05434 0.00000 0.00000 -0.00009 -0.00009 2.05424 R15 2.66714 0.00000 0.00000 0.00017 0.00020 2.66734 R16 2.05435 0.00000 0.00000 -0.00014 -0.00014 2.05420 R17 2.07620 0.00000 0.00000 0.00005 0.00005 2.07625 R18 2.07605 0.00000 0.00000 -0.00058 -0.00058 2.07547 R19 2.94270 0.00013 0.00000 0.00177 0.00179 2.94449 R20 2.07642 -0.00001 0.00000 -0.00013 -0.00013 2.07630 R21 2.07503 0.00000 0.00000 0.00052 0.00052 2.07556 R22 2.06707 -0.00002 0.00000 -0.00094 -0.00094 2.06613 R23 2.08675 0.00004 0.00000 0.00097 0.00097 2.08772 R24 2.68372 0.00018 0.00000 0.00201 0.00201 2.68573 R25 2.68644 -0.00026 0.00000 -0.00450 -0.00444 2.68200 A1 1.87064 0.00002 0.00000 -0.00376 -0.00391 1.86673 A2 1.55321 0.00000 0.00000 -0.00828 -0.00822 1.54499 A3 1.77994 -0.00003 0.00000 0.00295 0.00312 1.78305 A4 2.21927 0.00000 0.00000 0.00254 0.00251 2.22178 A5 1.90266 0.00002 0.00000 -0.00095 -0.00109 1.90157 A6 2.03006 -0.00001 0.00000 0.00401 0.00410 2.03416 A7 1.70314 0.00001 0.00000 -0.00673 -0.00666 1.69648 A8 1.73205 0.00000 0.00000 0.00513 0.00516 1.73722 A9 1.65219 -0.00001 0.00000 -0.00982 -0.00990 1.64229 A10 2.07751 0.00000 0.00000 -0.00046 -0.00046 2.07705 A11 2.09984 0.00003 0.00000 0.00758 0.00740 2.10725 A12 2.02562 -0.00003 0.00000 -0.00218 -0.00207 2.02355 A13 1.69455 0.00001 0.00000 0.00523 0.00530 1.69985 A14 1.74055 0.00000 0.00000 -0.00560 -0.00557 1.73498 A15 1.63571 -0.00001 0.00000 0.01015 0.01007 1.64578 A16 2.07656 0.00000 0.00000 0.00006 0.00006 2.07663 A17 2.11106 0.00002 0.00000 -0.00495 -0.00514 2.10592 A18 2.02240 -0.00002 0.00000 0.00083 0.00095 2.02334 A19 1.86580 -0.00001 0.00000 0.00442 0.00424 1.87004 A20 2.22215 0.00001 0.00000 -0.00218 -0.00221 2.21994 A21 1.90194 0.00001 0.00000 -0.00155 -0.00166 1.90028 A22 1.53898 0.00000 0.00000 0.00918 0.00925 1.54823 A23 1.79415 -0.00002 0.00000 -0.01202 -0.01182 1.78232 A24 2.03186 0.00000 0.00000 0.00208 0.00217 2.03403 A25 2.09816 0.00000 0.00000 -0.00169 -0.00165 2.09651 A26 2.06777 -0.00001 0.00000 0.00162 0.00153 2.06930 A27 2.09046 0.00000 0.00000 -0.00033 -0.00028 2.09018 A28 2.07001 0.00000 0.00000 -0.00155 -0.00163 2.06838 A29 2.09527 0.00000 0.00000 0.00156 0.00160 2.09687 A30 2.09024 0.00000 0.00000 -0.00008 -0.00004 2.09020 A31 1.88923 0.00000 0.00000 -0.00364 -0.00351 1.88572 A32 1.92092 -0.00001 0.00000 0.00156 0.00171 1.92263 A33 1.96861 -0.00003 0.00000 0.00077 0.00030 1.96891 A34 1.83710 -0.00002 0.00000 0.00107 0.00100 1.83810 A35 1.90561 0.00003 0.00000 0.00044 0.00059 1.90620 A36 1.93702 0.00003 0.00000 -0.00028 -0.00016 1.93687 A37 1.96932 -0.00002 0.00000 0.00006 -0.00042 1.96891 A38 1.88281 0.00000 0.00000 0.00346 0.00360 1.88642 A39 1.92540 -0.00001 0.00000 -0.00331 -0.00316 1.92225 A40 1.90467 0.00004 0.00000 0.00147 0.00162 1.90630 A41 1.93621 0.00002 0.00000 0.00051 0.00064 1.93685 A42 1.83997 -0.00002 0.00000 -0.00219 -0.00226 1.83771 A43 1.92907 -0.00002 0.00000 0.00152 0.00151 1.93058 A44 1.91361 -0.00006 0.00000 -0.00245 -0.00236 1.91125 A45 1.91120 0.00000 0.00000 0.00156 0.00165 1.91285 A46 1.91722 0.00012 0.00000 0.00137 0.00147 1.91869 A47 1.91790 -0.00003 0.00000 0.00037 0.00048 1.91838 A48 1.87403 -0.00001 0.00000 -0.00248 -0.00288 1.87115 A49 1.85086 -0.00010 0.00000 -0.00684 -0.00746 1.84339 A50 1.85046 0.00005 0.00000 -0.00502 -0.00550 1.84496 D1 -0.97449 -0.00002 0.00000 -0.02280 -0.02276 -0.99724 D2 -3.08942 -0.00002 0.00000 -0.02180 -0.02177 -3.11119 D3 1.14517 0.00002 0.00000 -0.01824 -0.01829 1.12688 D4 3.06042 -0.00002 0.00000 -0.02149 -0.02149 3.03893 D5 0.94549 -0.00002 0.00000 -0.02049 -0.02050 0.92499 D6 -1.10311 0.00002 0.00000 -0.01694 -0.01702 -1.12013 D7 1.02342 0.00000 0.00000 -0.02397 -0.02408 0.99934 D8 -1.09152 0.00000 0.00000 -0.02297 -0.02309 -1.11460 D9 -3.14012 0.00003 0.00000 -0.01942 -0.01961 3.12346 D10 -0.02525 0.00002 0.00000 0.02600 0.02600 0.00075 D11 -1.78706 0.00002 0.00000 0.01102 0.01109 -1.77596 D12 1.90234 -0.00001 0.00000 0.01359 0.01369 1.91602 D13 1.75834 0.00003 0.00000 0.01292 0.01287 1.77121 D14 -0.00347 0.00003 0.00000 -0.00205 -0.00204 -0.00551 D15 -2.59726 0.00000 0.00000 0.00051 0.00055 -2.59671 D16 -1.93913 0.00003 0.00000 0.02482 0.02477 -1.91437 D17 2.58224 0.00004 0.00000 0.00985 0.00986 2.59210 D18 -0.01155 0.00001 0.00000 0.01241 0.01245 0.00090 D19 -2.13482 -0.00006 0.00000 -0.03811 -0.03789 -2.17271 D20 -0.16065 -0.00004 0.00000 -0.04132 -0.04125 -0.20190 D21 2.49256 -0.00004 0.00000 -0.03118 -0.03113 2.46143 D22 -1.73680 0.00000 0.00000 -0.00396 -0.00405 -1.74084 D23 1.15765 -0.00002 0.00000 -0.00580 -0.00589 1.15177 D24 0.09613 0.00001 0.00000 -0.00216 -0.00215 0.09398 D25 2.99058 0.00000 0.00000 -0.00400 -0.00399 2.98659 D26 2.80189 0.00000 0.00000 0.01000 0.01009 2.81197 D27 -0.58685 -0.00001 0.00000 0.00816 0.00825 -0.57860 D28 -1.18275 -0.00002 0.00000 -0.03143 -0.03135 -1.21410 D29 2.99512 -0.00005 0.00000 -0.03567 -0.03558 2.95953 D30 0.99375 -0.00002 0.00000 -0.03326 -0.03324 0.96051 D31 0.59047 -0.00001 0.00000 -0.04383 -0.04385 0.54663 D32 -1.51484 -0.00004 0.00000 -0.04807 -0.04808 -1.56292 D33 2.76697 -0.00001 0.00000 -0.04566 -0.04573 2.72124 D34 -2.97456 -0.00002 0.00000 -0.03170 -0.03167 -3.00623 D35 1.20331 -0.00004 0.00000 -0.03594 -0.03590 1.16741 D36 -0.79805 -0.00002 0.00000 -0.03353 -0.03356 -0.83161 D37 1.01817 -0.00002 0.00000 -0.02184 -0.02189 0.99628 D38 -3.02000 -0.00001 0.00000 -0.01994 -0.01993 -3.03993 D39 -0.98330 -0.00002 0.00000 -0.01656 -0.01649 -0.99979 D40 3.13190 -0.00002 0.00000 -0.02174 -0.02176 3.11014 D41 -0.90627 -0.00002 0.00000 -0.01983 -0.01980 -0.92607 D42 1.13043 -0.00002 0.00000 -0.01645 -0.01637 1.11407 D43 -1.10829 -0.00004 0.00000 -0.01950 -0.01944 -1.12773 D44 1.13673 -0.00004 0.00000 -0.01759 -0.01748 1.11925 D45 -3.10976 -0.00004 0.00000 -0.01421 -0.01405 -3.12380 D46 -1.14651 0.00001 0.00000 -0.00697 -0.00690 -1.15342 D47 1.74403 0.00001 0.00000 -0.00730 -0.00723 1.73680 D48 -2.98395 0.00001 0.00000 -0.00357 -0.00359 -2.98754 D49 -0.09341 0.00000 0.00000 -0.00391 -0.00392 -0.09733 D50 0.57570 0.00001 0.00000 0.00727 0.00720 0.58289 D51 -2.81695 0.00000 0.00000 0.00693 0.00687 -2.81008 D52 -2.92895 0.00000 0.00000 -0.03245 -0.03252 -2.96146 D53 -0.92980 -0.00003 0.00000 -0.03236 -0.03237 -0.96217 D54 1.24381 -0.00002 0.00000 -0.03099 -0.03105 1.21277 D55 1.59917 -0.00001 0.00000 -0.04405 -0.04407 1.55510 D56 -2.68487 -0.00004 0.00000 -0.04397 -0.04392 -2.72879 D57 -0.51126 -0.00002 0.00000 -0.04259 -0.04259 -0.55385 D58 -1.13666 -0.00001 0.00000 -0.03341 -0.03345 -1.17011 D59 0.86249 -0.00004 0.00000 -0.03333 -0.03330 0.82919 D60 3.03610 -0.00003 0.00000 -0.03195 -0.03198 3.00413 D61 0.17870 0.00006 0.00000 0.02218 0.02215 0.20085 D62 2.15379 0.00005 0.00000 0.02089 0.02076 2.17455 D63 -2.48211 0.00004 0.00000 0.02578 0.02582 -2.45629 D64 -0.01088 0.00001 0.00000 0.00941 0.00942 -0.00145 D65 -2.90216 0.00002 0.00000 0.00951 0.00951 -2.89265 D66 2.88469 0.00000 0.00000 0.00738 0.00739 2.89209 D67 -0.00659 0.00000 0.00000 0.00748 0.00748 0.00089 D68 -0.05236 0.00003 0.00000 0.05640 0.05639 0.00404 D69 2.04042 0.00004 0.00000 0.06182 0.06179 2.10221 D70 -2.22295 0.00005 0.00000 0.06033 0.06038 -2.16257 D71 -2.15342 0.00003 0.00000 0.06020 0.06023 -2.09320 D72 -0.06064 0.00004 0.00000 0.06562 0.06562 0.00498 D73 1.95917 0.00005 0.00000 0.06413 0.06421 2.02338 D74 2.11242 0.00002 0.00000 0.05881 0.05875 2.17117 D75 -2.07799 0.00003 0.00000 0.06422 0.06415 -2.01384 D76 -0.05818 0.00004 0.00000 0.06274 0.06274 0.00456 D77 2.34452 0.00004 0.00000 0.05426 0.05421 2.39873 D78 -1.81554 0.00005 0.00000 0.05544 0.05550 -1.76004 D79 0.26952 0.00008 0.00000 0.05518 0.05520 0.32473 D80 -2.35303 -0.00002 0.00000 -0.04439 -0.04433 -2.39736 D81 1.80814 0.00003 0.00000 -0.04751 -0.04757 1.76057 D82 -0.27648 -0.00009 0.00000 -0.04789 -0.04791 -0.32440 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.121338 0.001800 NO RMS Displacement 0.026201 0.001200 NO Predicted change in Energy=-3.619171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718473 0.692134 -0.866142 2 6 0 1.112209 1.367187 0.361040 3 6 0 1.106949 -1.365250 0.356427 4 6 0 -0.716270 -0.691110 -0.866225 5 1 0 -0.391984 1.348000 -1.661557 6 1 0 -0.391597 -1.344338 -1.664718 7 6 0 0.790082 0.705269 1.531180 8 1 0 0.325377 1.244483 2.352762 9 6 0 0.788123 -0.706225 1.529479 10 1 0 0.321208 -1.246129 2.349322 11 1 0 0.968214 -2.444001 0.302805 12 1 0 0.975601 2.446308 0.310038 13 6 0 2.114830 -0.778325 -0.609798 14 1 0 3.111779 -1.140491 -0.323314 15 1 0 1.942996 -1.171144 -1.620943 16 6 0 2.115553 0.779832 -0.609439 17 1 0 3.114243 1.141051 -0.327757 18 1 0 1.939467 1.173275 -1.619657 19 6 0 -2.581487 -0.002493 0.169557 20 1 0 -2.898371 -0.002347 1.215979 21 1 0 -3.458415 -0.003697 -0.502398 22 8 0 -1.778829 1.142781 -0.083382 23 8 0 -1.776622 -1.143636 -0.083942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.305009 0.000000 3 C 3.009928 2.732445 0.000000 4 C 1.383245 3.014315 2.296404 0.000000 5 H 1.081406 2.520687 3.698754 2.212618 0.000000 6 H 2.211740 3.703714 2.516168 1.081532 2.692340 7 C 2.832501 1.382436 2.401562 3.156980 3.464672 8 H 3.428710 2.145021 3.377412 3.897875 4.079225 9 C 3.156617 2.401940 1.382756 2.828926 3.974317 10 H 3.895768 3.377628 2.145509 3.424055 4.829627 11 H 3.747892 3.814351 1.088957 2.697545 4.481978 12 H 2.707473 1.088929 3.814102 3.753586 2.638893 13 C 3.202431 2.559491 1.514561 2.844027 3.451314 14 H 4.280655 3.279492 2.128828 3.892385 4.501093 15 H 3.335408 3.325896 2.155607 2.805660 3.435093 16 C 2.846979 1.514436 2.559601 3.201380 2.778041 17 H 3.896293 2.129254 3.283121 4.280139 3.757058 18 H 2.804269 2.155254 3.322966 3.331145 2.338365 19 C 2.241874 3.944119 3.936571 2.241891 3.157646 20 H 3.093459 4.323343 4.317282 3.093790 4.047916 21 H 2.850224 4.849273 4.840863 2.850310 3.545946 22 O 1.392893 2.933593 3.848554 2.259432 2.110945 23 O 2.258665 3.853256 2.925409 1.393231 3.257965 6 7 8 9 10 6 H 0.000000 7 C 3.976307 0.000000 8 H 4.832824 1.087060 0.000000 9 C 3.464364 1.411496 2.167300 0.000000 10 H 4.078021 2.167292 2.490618 1.087037 0.000000 11 H 2.632393 3.385046 4.268545 2.134719 2.457996 12 H 4.487526 2.134671 2.457620 3.385358 4.268607 13 C 2.777661 2.922293 4.008822 2.518304 3.491750 14 H 3.756935 3.498036 4.540211 3.003466 3.865415 15 H 2.341417 3.845259 4.923644 3.387482 4.289385 16 C 3.451306 2.518866 3.492172 2.923253 4.009796 17 H 4.500616 3.007870 3.869580 3.503226 4.546035 18 H 3.431365 3.386427 4.288411 3.843848 4.921898 19 C 3.156063 3.704378 3.843331 3.701202 3.837140 20 H 4.047626 3.768920 3.638601 3.766160 3.632788 21 H 3.543118 4.763171 4.901732 4.759743 4.895048 22 O 3.257422 3.065539 3.220687 3.550970 4.004385 23 O 2.111263 3.551765 4.007373 3.061432 3.214369 11 12 13 14 15 11 H 0.000000 12 H 4.890320 0.000000 13 C 2.218569 3.541496 0.000000 14 H 2.585737 4.222501 1.098702 0.000000 15 H 2.504231 4.213134 1.098293 1.746664 0.000000 16 C 3.541423 2.218574 1.558157 2.182195 2.204364 17 H 4.225595 2.585395 2.182287 2.281548 2.896618 18 H 4.209974 2.504670 2.204384 2.899712 2.344421 19 C 4.310348 4.320791 4.823350 5.826770 5.004257 20 H 4.663265 4.671649 5.391455 6.307670 5.731758 21 H 5.118445 5.130602 5.627846 6.670220 5.638202 22 O 4.534357 3.072596 4.373596 5.402680 4.644386 23 O 3.061805 4.540666 3.943777 4.894259 4.024759 16 17 18 19 20 16 C 0.000000 17 H 1.098729 0.000000 18 H 1.098337 1.746466 0.000000 19 C 4.825045 5.830640 5.002274 0.000000 20 H 5.392902 6.312053 5.729537 1.093350 0.000000 21 H 5.629787 6.673889 5.636548 1.104775 1.807338 22 O 3.946477 4.899171 4.023282 1.421229 2.062289 23 O 4.373203 5.403684 4.640669 1.419252 2.061711 21 22 23 21 H 0.000000 22 O 2.076294 0.000000 23 O 2.074366 2.286418 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 -0.756850 0.691130 -0.889124 2 6 0 1.107606 1.366572 0.285884 3 6 0 1.099258 -1.365860 0.287023 4 6 0 -0.756151 -0.692113 -0.886431 5 1 0 -0.451641 1.345014 -1.694557 6 1 0 -0.454260 -1.347324 -1.692205 7 6 0 0.817051 0.707389 1.465792 8 1 0 0.375692 1.248792 2.298729 9 6 0 0.813515 -0.704103 1.467041 10 1 0 0.368729 -1.241816 2.300515 11 1 0 0.957932 -2.444558 0.239448 12 1 0 0.970818 2.445744 0.236443 13 6 0 2.080832 -0.782039 -0.707744 14 1 0 3.084887 -1.144762 -0.448030 15 1 0 1.880840 -1.176704 -1.712975 16 6 0 2.083255 0.776114 -0.710601 17 1 0 3.089702 1.136762 -0.457219 18 1 0 1.879891 1.167715 -1.716402 19 6 0 -2.591441 0.000723 0.198817 20 1 0 -2.879438 0.003344 1.253551 21 1 0 -3.486511 -0.000840 -0.448776 22 8 0 -1.794798 1.144567 -0.078440 23 8 0 -1.795087 -1.141848 -0.074369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9549609 0.9991429 0.9273692 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 649.2274069774 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006616 -0.000263 0.001928 Ang= 0.79 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=164757868. 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) = -500.490579509 A.U. after 12 cycles NFock= 12 Conv=0.46D-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 0.000123648 0.000314731 -0.000004729 2 6 0.000012426 0.000131718 -0.000075043 3 6 0.000060859 -0.000178778 0.000012159 4 6 0.000169726 -0.000068482 -0.000068420 5 1 0.000011366 0.000013212 0.000020283 6 1 0.000014737 -0.000032653 0.000045610 7 6 0.000004329 -0.000064842 0.000054229 8 1 -0.000001936 -0.000002411 0.000005134 9 6 -0.000065696 0.000066157 0.000010805 10 1 0.000018592 -0.000003177 0.000003414 11 1 0.000010949 0.000001696 0.000008496 12 1 -0.000012547 0.000000916 0.000003604 13 6 0.000046649 0.000222922 -0.000016781 14 1 0.000023166 0.000065572 0.000022428 15 1 -0.000015737 0.000050285 -0.000024392 16 6 -0.000015097 -0.000217012 -0.000077061 17 1 0.000019961 -0.000075343 0.000045029 18 1 0.000006227 -0.000043910 -0.000016817 19 6 -0.000007188 0.000551511 0.000284211 20 1 0.000025810 -0.000033959 0.000033404 21 1 0.000092258 0.000128878 -0.000013193 22 8 -0.000420667 -0.000345194 -0.000152389 23 8 -0.000101835 -0.000481838 -0.000099980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551511 RMS 0.000139455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000419143 RMS 0.000067095 Search for a saddle point. Step number 21 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 11 12 13 14 15 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03841 0.00071 0.00236 0.00298 0.00482 Eigenvalues --- 0.01344 0.01446 0.01497 0.01603 0.02306 Eigenvalues --- 0.02432 0.02529 0.02814 0.03210 0.03437 Eigenvalues --- 0.03615 0.04078 0.04361 0.04671 0.05167 Eigenvalues --- 0.05205 0.05474 0.06991 0.07201 0.07496 Eigenvalues --- 0.07508 0.07953 0.08523 0.09152 0.09552 Eigenvalues --- 0.10207 0.10265 0.10659 0.11363 0.11804 Eigenvalues --- 0.11869 0.12673 0.14569 0.18669 0.18978 Eigenvalues --- 0.24439 0.25507 0.25760 0.25895 0.28659 Eigenvalues --- 0.29332 0.29886 0.30412 0.31512 0.31915 Eigenvalues --- 0.31947 0.32775 0.33987 0.35267 0.35274 Eigenvalues --- 0.35974 0.36066 0.37459 0.38795 0.39127 Eigenvalues --- 0.41572 0.41590 0.43845 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D21 1 0.56418 0.56055 -0.17573 0.17243 0.15613 D63 R2 D27 D50 D13 1 -0.15405 -0.12322 0.11729 -0.11723 -0.11366 RFO step: Lambda0=3.114754264D-09 Lambda=-1.55889064D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00667399 RMS(Int)= 0.00004975 Iteration 2 RMS(Cart)= 0.00005981 RMS(Int)= 0.00001596 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35584 -0.00001 0.00000 -0.01198 -0.01198 4.34385 R2 2.61395 0.00021 0.00000 0.00034 0.00034 2.61429 R3 2.04356 0.00000 0.00000 0.00007 0.00007 2.04363 R4 2.63219 0.00009 0.00000 0.00017 0.00017 2.63235 R5 2.61242 0.00008 0.00000 0.00081 0.00081 2.61324 R6 2.05778 0.00000 0.00000 0.00001 0.00001 2.05779 R7 2.86187 0.00008 0.00000 0.00042 0.00042 2.86229 R8 4.33957 0.00006 0.00000 0.01316 0.01316 4.35273 R9 2.61303 0.00005 0.00000 -0.00013 -0.00013 2.61290 R10 2.05783 0.00000 0.00000 -0.00007 -0.00007 2.05776 R11 2.86211 0.00009 0.00000 0.00005 0.00006 2.86216 R12 2.04380 -0.00001 0.00000 -0.00032 -0.00032 2.04348 R13 2.63283 0.00025 0.00000 -0.00095 -0.00095 2.63188 R14 2.05424 0.00000 0.00000 0.00002 0.00002 2.05426 R15 2.66734 -0.00001 0.00000 -0.00013 -0.00014 2.66721 R16 2.05420 0.00000 0.00000 0.00009 0.00009 2.05430 R17 2.07625 0.00001 0.00000 0.00006 0.00006 2.07630 R18 2.07547 0.00001 0.00000 0.00007 0.00007 2.07555 R19 2.94449 -0.00022 0.00000 -0.00089 -0.00088 2.94361 R20 2.07630 0.00001 0.00000 -0.00003 -0.00003 2.07627 R21 2.07556 0.00000 0.00000 -0.00005 -0.00005 2.07551 R22 2.06613 0.00002 0.00000 0.00043 0.00043 2.06656 R23 2.08772 -0.00006 0.00000 -0.00049 -0.00049 2.08723 R24 2.68573 -0.00033 0.00000 -0.00195 -0.00195 2.68378 R25 2.68200 0.00042 0.00000 0.00307 0.00307 2.68507 A1 1.86673 -0.00002 0.00000 0.00260 0.00260 1.86933 A2 1.54499 -0.00001 0.00000 0.00197 0.00197 1.54696 A3 1.78305 0.00007 0.00000 0.00173 0.00174 1.78479 A4 2.22178 0.00001 0.00000 -0.00142 -0.00143 2.22035 A5 1.90157 -0.00004 0.00000 -0.00030 -0.00033 1.90124 A6 2.03416 0.00002 0.00000 -0.00170 -0.00169 2.03247 A7 1.69648 0.00001 0.00000 0.00309 0.00309 1.69957 A8 1.73722 -0.00002 0.00000 -0.00135 -0.00135 1.73587 A9 1.64229 0.00001 0.00000 0.00256 0.00256 1.64484 A10 2.07705 0.00001 0.00000 -0.00029 -0.00029 2.07676 A11 2.10725 -0.00006 0.00000 -0.00155 -0.00156 2.10569 A12 2.02355 0.00005 0.00000 0.00003 0.00003 2.02358 A13 1.69985 -0.00001 0.00000 -0.00216 -0.00215 1.69770 A14 1.73498 0.00001 0.00000 0.00154 0.00154 1.73652 A15 1.64578 0.00000 0.00000 -0.00286 -0.00287 1.64291 A16 2.07663 0.00001 0.00000 0.00051 0.00051 2.07713 A17 2.10592 -0.00005 0.00000 0.00056 0.00055 2.10647 A18 2.02334 0.00004 0.00000 0.00040 0.00040 2.02375 A19 1.87004 -0.00001 0.00000 -0.00264 -0.00264 1.86740 A20 2.21994 0.00000 0.00000 0.00157 0.00157 2.22151 A21 1.90028 -0.00002 0.00000 0.00163 0.00161 1.90189 A22 1.54823 -0.00002 0.00000 -0.00339 -0.00339 1.54484 A23 1.78232 0.00006 0.00000 0.00277 0.00280 1.78512 A24 2.03403 0.00000 0.00000 -0.00128 -0.00127 2.03276 A25 2.09651 0.00000 0.00000 0.00026 0.00026 2.09677 A26 2.06930 0.00001 0.00000 -0.00060 -0.00060 2.06870 A27 2.09018 -0.00001 0.00000 0.00009 0.00009 2.09027 A28 2.06838 0.00001 0.00000 0.00074 0.00075 2.06913 A29 2.09687 -0.00001 0.00000 -0.00026 -0.00026 2.09661 A30 2.09020 0.00000 0.00000 0.00007 0.00007 2.09027 A31 1.88572 0.00001 0.00000 0.00041 0.00041 1.88613 A32 1.92263 0.00001 0.00000 0.00001 0.00001 1.92264 A33 1.96891 0.00005 0.00000 0.00027 0.00026 1.96918 A34 1.83810 0.00003 0.00000 0.00000 0.00000 1.83810 A35 1.90620 -0.00005 0.00000 -0.00058 -0.00058 1.90561 A36 1.93687 -0.00005 0.00000 -0.00012 -0.00011 1.93675 A37 1.96891 0.00005 0.00000 0.00021 0.00020 1.96911 A38 1.88642 0.00001 0.00000 -0.00058 -0.00058 1.88584 A39 1.92225 0.00001 0.00000 0.00056 0.00056 1.92281 A40 1.90630 -0.00007 0.00000 -0.00060 -0.00060 1.90570 A41 1.93685 -0.00003 0.00000 -0.00023 -0.00023 1.93662 A42 1.83771 0.00003 0.00000 0.00064 0.00064 1.83835 A43 1.93058 0.00005 0.00000 -0.00055 -0.00055 1.93002 A44 1.91125 0.00006 0.00000 0.00130 0.00131 1.91256 A45 1.91285 -0.00001 0.00000 -0.00091 -0.00088 1.91196 A46 1.91869 -0.00020 0.00000 -0.00089 -0.00087 1.91782 A47 1.91838 0.00004 0.00000 -0.00045 -0.00043 1.91795 A48 1.87115 0.00006 0.00000 0.00157 0.00148 1.87263 A49 1.84339 0.00016 0.00000 0.00431 0.00421 1.84760 A50 1.84496 -0.00011 0.00000 0.00214 0.00203 1.84699 D1 -0.99724 0.00001 0.00000 0.00122 0.00122 -0.99602 D2 -3.11119 0.00000 0.00000 0.00102 0.00102 -3.11016 D3 1.12688 -0.00005 0.00000 0.00063 0.00064 1.12752 D4 3.03893 0.00001 0.00000 0.00146 0.00145 3.04038 D5 0.92499 0.00000 0.00000 0.00125 0.00125 0.92624 D6 -1.12013 -0.00005 0.00000 0.00087 0.00087 -1.11926 D7 0.99934 -0.00002 0.00000 0.00261 0.00259 1.00193 D8 -1.11460 -0.00002 0.00000 0.00241 0.00239 -1.11221 D9 3.12346 -0.00007 0.00000 0.00203 0.00201 3.12547 D10 0.00075 0.00000 0.00000 -0.00135 -0.00135 -0.00060 D11 -1.77596 0.00003 0.00000 0.00466 0.00467 -1.77130 D12 1.91602 0.00006 0.00000 0.00132 0.00134 1.91736 D13 1.77121 -0.00003 0.00000 0.00281 0.00281 1.77402 D14 -0.00551 -0.00001 0.00000 0.00883 0.00883 0.00332 D15 -2.59671 0.00002 0.00000 0.00548 0.00550 -2.59121 D16 -1.91437 -0.00006 0.00000 -0.00444 -0.00444 -1.91880 D17 2.59210 -0.00003 0.00000 0.00158 0.00158 2.59369 D18 0.00090 0.00000 0.00000 -0.00176 -0.00175 -0.00085 D19 -2.17271 0.00004 0.00000 0.01208 0.01211 -2.16060 D20 -0.20190 0.00003 0.00000 0.01569 0.01571 -0.18619 D21 2.46143 0.00001 0.00000 0.00936 0.00938 2.47081 D22 -1.74084 0.00001 0.00000 0.00203 0.00203 -1.73882 D23 1.15177 0.00002 0.00000 0.00091 0.00091 1.15268 D24 0.09398 0.00000 0.00000 0.00224 0.00224 0.09622 D25 2.98659 0.00001 0.00000 0.00112 0.00112 2.98771 D26 2.81197 0.00001 0.00000 -0.00258 -0.00257 2.80940 D27 -0.57860 0.00002 0.00000 -0.00369 -0.00369 -0.58229 D28 -1.21410 -0.00002 0.00000 0.00116 0.00116 -1.21294 D29 2.95953 0.00003 0.00000 0.00218 0.00218 2.96171 D30 0.96051 -0.00002 0.00000 0.00144 0.00144 0.96195 D31 0.54663 -0.00002 0.00000 0.00609 0.00609 0.55272 D32 -1.56292 0.00003 0.00000 0.00711 0.00711 -1.55581 D33 2.72124 -0.00001 0.00000 0.00637 0.00637 2.72761 D34 -3.00623 -0.00002 0.00000 0.00136 0.00136 -3.00487 D35 1.16741 0.00003 0.00000 0.00238 0.00238 1.16979 D36 -0.83161 -0.00001 0.00000 0.00164 0.00164 -0.82997 D37 0.99628 0.00000 0.00000 0.00066 0.00065 0.99693 D38 -3.03993 0.00000 0.00000 0.00048 0.00049 -3.03944 D39 -0.99979 0.00000 0.00000 -0.00137 -0.00136 -1.00115 D40 3.11014 0.00001 0.00000 0.00099 0.00098 3.11112 D41 -0.92607 0.00000 0.00000 0.00082 0.00082 -0.92525 D42 1.11407 0.00001 0.00000 -0.00104 -0.00103 1.11304 D43 -1.12773 0.00005 0.00000 0.00102 0.00101 -1.12672 D44 1.11925 0.00005 0.00000 0.00084 0.00085 1.12010 D45 -3.12380 0.00005 0.00000 -0.00101 -0.00100 -3.12480 D46 -1.15342 -0.00001 0.00000 0.00153 0.00153 -1.15188 D47 1.73680 0.00002 0.00000 0.00402 0.00402 1.74082 D48 -2.98754 -0.00002 0.00000 0.00089 0.00089 -2.98665 D49 -0.09733 0.00001 0.00000 0.00337 0.00337 -0.09395 D50 0.58289 -0.00003 0.00000 -0.00308 -0.00308 0.57981 D51 -2.81008 -0.00001 0.00000 -0.00059 -0.00059 -2.81067 D52 -2.96146 -0.00004 0.00000 0.00095 0.00095 -2.96051 D53 -0.96217 0.00000 0.00000 0.00119 0.00119 -0.96098 D54 1.21277 -0.00001 0.00000 0.00124 0.00124 1.21401 D55 1.55510 -0.00002 0.00000 0.00516 0.00516 1.56026 D56 -2.72879 0.00003 0.00000 0.00539 0.00539 -2.72339 D57 -0.55385 0.00001 0.00000 0.00545 0.00545 -0.54841 D58 -1.17011 -0.00002 0.00000 0.00129 0.00129 -1.16882 D59 0.82919 0.00002 0.00000 0.00152 0.00152 0.83071 D60 3.00413 0.00001 0.00000 0.00157 0.00158 3.00570 D61 0.20085 -0.00010 0.00000 -0.01344 -0.01345 0.18740 D62 2.17455 -0.00009 0.00000 -0.01450 -0.01450 2.16005 D63 -2.45629 -0.00008 0.00000 -0.01727 -0.01726 -2.47355 D64 -0.00145 0.00001 0.00000 0.00224 0.00224 0.00079 D65 -2.89265 -0.00001 0.00000 -0.00019 -0.00018 -2.89284 D66 2.89209 0.00002 0.00000 0.00115 0.00115 2.89324 D67 0.00089 0.00000 0.00000 -0.00127 -0.00127 -0.00039 D68 0.00404 0.00000 0.00000 -0.00648 -0.00648 -0.00244 D69 2.10221 -0.00001 0.00000 -0.00749 -0.00749 2.09472 D70 -2.16257 -0.00003 0.00000 -0.00720 -0.00720 -2.16977 D71 -2.09320 0.00000 0.00000 -0.00676 -0.00676 -2.09996 D72 0.00498 -0.00001 0.00000 -0.00777 -0.00777 -0.00280 D73 2.02338 -0.00003 0.00000 -0.00748 -0.00748 2.01590 D74 2.17117 0.00002 0.00000 -0.00635 -0.00635 2.16482 D75 -2.01384 0.00001 0.00000 -0.00736 -0.00736 -2.02121 D76 0.00456 -0.00001 0.00000 -0.00707 -0.00707 -0.00251 D77 2.39873 -0.00003 0.00000 -0.02357 -0.02358 2.37514 D78 -1.76004 -0.00005 0.00000 -0.02398 -0.02397 -1.78402 D79 0.32473 -0.00008 0.00000 -0.02410 -0.02410 0.30062 D80 -2.39736 0.00002 0.00000 0.02139 0.02140 -2.37596 D81 1.76057 -0.00007 0.00000 0.02296 0.02294 1.78351 D82 -0.32440 0.00011 0.00000 0.02335 0.02335 -0.30105 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.040851 0.001800 NO RMS Displacement 0.006669 0.001200 NO Predicted change in Energy=-7.832945D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715942 0.692318 -0.870636 2 6 0 1.106156 1.365580 0.358407 3 6 0 1.109351 -1.367141 0.357767 4 6 0 -0.717130 -0.691106 -0.872048 5 1 0 -0.388365 1.346941 -1.666677 6 1 0 -0.388349 -1.345618 -1.667572 7 6 0 0.784564 0.704303 1.529564 8 1 0 0.317236 1.243145 2.349914 9 6 0 0.785795 -0.707120 1.528882 10 1 0 0.319720 -1.247574 2.348906 11 1 0 0.972396 -2.446101 0.304505 12 1 0 0.968202 2.444497 0.306564 13 6 0 2.115777 -0.778241 -0.608819 14 1 0 3.113579 -1.139320 -0.323823 15 1 0 1.943380 -1.170196 -1.620246 16 6 0 2.115343 0.779451 -0.607092 17 1 0 3.112098 1.140534 -0.318520 18 1 0 1.945258 1.173411 -1.618111 19 6 0 -2.578734 0.000870 0.173647 20 1 0 -2.876754 -0.000093 1.225833 21 1 0 -3.467792 0.001905 -0.481736 22 8 0 -1.780163 1.144415 -0.093823 23 8 0 -1.781043 -1.143728 -0.095569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.298667 0.000000 3 C 3.013643 2.732723 0.000000 4 C 1.383425 3.011370 2.303368 0.000000 5 H 1.081444 2.516924 3.702401 2.212048 0.000000 6 H 2.212601 3.699828 2.519042 1.081361 2.692559 7 C 2.830658 1.382866 2.401973 3.157529 3.464780 8 H 3.426779 2.145574 3.377823 3.897728 4.079419 9 C 3.157741 2.401818 1.382687 2.832579 3.976106 10 H 3.898876 3.377743 2.145332 3.429178 4.832992 11 H 3.752481 3.814408 1.088921 2.705325 4.486023 12 H 2.700422 1.088936 3.814594 3.749864 2.634120 13 C 3.201519 2.559458 1.514591 2.846443 3.450535 14 H 4.280086 3.281723 2.129178 3.895610 4.499818 15 H 3.332096 3.323577 2.155673 2.804931 3.431497 16 C 2.844859 1.514659 2.559459 3.202443 2.777286 17 H 3.893536 2.129009 3.279755 4.280687 3.756778 18 H 2.805736 2.155839 3.325243 3.334867 2.340570 19 C 2.244687 3.933826 3.937935 2.244522 3.161711 20 H 3.089292 4.298961 4.302487 3.089107 4.046381 21 H 2.863667 4.846282 4.850700 2.863346 3.563155 22 O 1.392981 2.929891 3.855015 2.259383 2.109974 23 O 2.259697 3.852095 2.934247 1.392730 3.257509 6 7 8 9 10 6 H 0.000000 7 C 3.974869 0.000000 8 H 4.831122 1.087070 0.000000 9 C 3.464623 1.411425 2.167297 0.000000 10 H 4.079593 2.167309 2.490721 1.087087 0.000000 11 H 2.636623 3.385424 4.268896 2.134940 2.458054 12 H 4.483572 2.134883 2.458106 3.385266 4.268850 13 C 2.777323 2.922797 4.009346 2.518665 3.492024 14 H 3.756557 3.501186 4.543627 3.006308 3.867926 15 H 2.338797 3.844203 4.922472 3.386952 4.289106 16 C 3.450943 2.518317 3.491717 2.922324 4.008868 17 H 4.500447 3.003852 3.865531 3.498343 4.540441 18 H 3.434192 3.387495 4.289585 3.845037 4.923492 19 C 3.162421 3.693928 3.829625 3.695669 3.832937 20 H 4.046528 3.740812 3.607044 3.742458 3.610394 21 H 3.564407 4.756177 4.887264 4.757973 4.890704 22 O 3.257928 3.067068 3.221906 3.556050 4.012237 23 O 2.109869 3.555083 4.010028 3.068896 3.224818 11 12 13 14 15 11 H 0.000000 12 H 4.890600 0.000000 13 C 2.218837 3.541312 0.000000 14 H 2.585950 4.224189 1.098731 0.000000 15 H 2.505076 4.210650 1.098332 1.746720 0.000000 16 C 3.541401 2.218801 1.557693 2.181376 2.203900 17 H 4.222610 2.585990 2.181427 2.279860 2.898252 18 H 4.212336 2.504929 2.203790 2.896356 2.343609 19 C 4.314547 4.309262 4.822624 5.826658 5.003895 20 H 4.652715 4.648093 5.375576 6.291531 5.718653 21 H 5.130904 5.125009 5.639239 6.681450 5.652504 22 O 4.541701 3.066600 4.374948 5.405280 4.642430 23 O 3.072077 4.538218 3.947430 4.899943 4.024508 16 17 18 19 20 16 C 0.000000 17 H 1.098716 0.000000 18 H 1.098313 1.746864 0.000000 19 C 4.821836 5.824658 5.005172 0.000000 20 H 5.374787 6.289070 5.719871 1.093578 0.000000 21 H 5.638412 6.679676 5.653749 1.104514 1.806965 22 O 3.946088 4.897420 4.025301 1.420194 2.062499 23 O 4.375168 5.404664 4.644629 1.420878 2.062665 21 22 23 21 H 0.000000 22 O 2.074584 0.000000 23 O 2.075265 2.288144 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 -0.755542 0.692073 -0.889112 2 6 0 1.100539 1.366092 0.287550 3 6 0 1.105121 -1.366627 0.286359 4 6 0 -0.756057 -0.691351 -0.890722 5 1 0 -0.451151 1.346989 -1.694066 6 1 0 -0.449775 -1.345570 -1.695415 7 6 0 0.812838 0.704468 1.467295 8 1 0 0.368832 1.242941 2.300738 9 6 0 0.814775 -0.706955 1.466340 10 1 0 0.372568 -1.247777 2.299240 11 1 0 0.967256 -2.445650 0.236844 12 1 0 0.960607 2.444945 0.239848 13 6 0 2.083251 -0.777056 -0.708453 14 1 0 3.088965 -1.137661 -0.452107 15 1 0 1.882265 -1.168945 -1.714615 16 6 0 2.082065 0.780635 -0.706452 17 1 0 3.086464 1.142191 -0.446379 18 1 0 1.882997 1.174663 -1.712139 19 6 0 -2.587420 -0.000503 0.207785 20 1 0 -2.855293 -0.001782 1.268047 21 1 0 -3.494818 0.000172 -0.421961 22 8 0 -1.797395 1.143498 -0.082170 23 8 0 -1.797147 -1.144645 -0.084277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533321 0.9990371 0.9274335 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 649.1412489040 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001128 0.000078 -0.000708 Ang= -0.15 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=164757868. 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) = -500.490586273 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 -0.000021158 -0.000062849 -0.000016621 2 6 0.000027589 0.000026903 0.000032161 3 6 -0.000032005 0.000003001 -0.000036503 4 6 0.000017438 -0.000023622 0.000037489 5 1 0.000001625 0.000000075 0.000008729 6 1 -0.000016926 0.000007238 -0.000013007 7 6 -0.000019176 -0.000000141 -0.000008944 8 1 0.000002393 0.000000957 0.000000078 9 6 0.000019782 -0.000004017 0.000005111 10 1 -0.000005166 0.000002202 -0.000002562 11 1 0.000008001 -0.000001702 0.000010596 12 1 -0.000003372 -0.000001176 -0.000006391 13 6 0.000005284 0.000006920 -0.000002519 14 1 0.000001240 0.000002624 0.000004507 15 1 0.000001265 0.000006091 -0.000001764 16 6 -0.000004932 -0.000021372 -0.000004358 17 1 0.000000226 -0.000006217 -0.000003222 18 1 -0.000002107 -0.000000699 -0.000002268 19 6 0.000003376 -0.000168684 -0.000025188 20 1 0.000008533 0.000010483 0.000000770 21 1 -0.000009108 -0.000048193 0.000003796 22 8 0.000062040 0.000132918 0.000022857 23 8 -0.000044842 0.000139261 -0.000002747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168684 RMS 0.000036003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126081 RMS 0.000016801 Search for a saddle point. Step number 22 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 7 8 9 11 12 13 14 15 17 18 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03837 0.00071 0.00226 0.00353 0.00495 Eigenvalues --- 0.01344 0.01446 0.01497 0.01603 0.02305 Eigenvalues --- 0.02433 0.02524 0.02807 0.03208 0.03410 Eigenvalues --- 0.03615 0.04078 0.04361 0.04668 0.05163 Eigenvalues --- 0.05205 0.05473 0.06938 0.07198 0.07491 Eigenvalues --- 0.07507 0.07954 0.08523 0.09144 0.09545 Eigenvalues --- 0.10217 0.10279 0.10659 0.11408 0.11804 Eigenvalues --- 0.11870 0.12683 0.14570 0.18678 0.18978 Eigenvalues --- 0.24633 0.25505 0.25798 0.25896 0.28657 Eigenvalues --- 0.29415 0.29888 0.30412 0.31512 0.31914 Eigenvalues --- 0.31943 0.32778 0.33988 0.35267 0.35274 Eigenvalues --- 0.35974 0.36066 0.37522 0.38795 0.39141 Eigenvalues --- 0.41573 0.41600 0.43844 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D21 1 0.56613 0.55861 -0.17520 0.17329 0.15497 D63 R2 D50 D27 D13 1 -0.15377 -0.12321 -0.11771 0.11646 -0.11289 RFO step: Lambda0=1.084077550D-10 Lambda=-5.48095281D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085462 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34385 0.00001 0.00000 0.00426 0.00426 4.34811 R2 2.61429 -0.00002 0.00000 -0.00007 -0.00007 2.61423 R3 2.04363 -0.00001 0.00000 -0.00008 -0.00008 2.04356 R4 2.63235 0.00002 0.00000 -0.00021 -0.00021 2.63215 R5 2.61324 -0.00001 0.00000 -0.00018 -0.00018 2.61306 R6 2.05779 0.00000 0.00000 -0.00002 -0.00002 2.05777 R7 2.86229 0.00001 0.00000 -0.00005 -0.00005 2.86224 R8 4.35273 -0.00002 0.00000 -0.00403 -0.00403 4.34870 R9 2.61290 0.00000 0.00000 0.00014 0.00014 2.61304 R10 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R11 2.86216 0.00000 0.00000 0.00007 0.00007 2.86223 R12 2.04348 0.00000 0.00000 0.00008 0.00008 2.04355 R13 2.63188 -0.00004 0.00000 0.00022 0.00022 2.63210 R14 2.05426 0.00000 0.00000 0.00001 0.00001 2.05428 R15 2.66721 0.00000 0.00000 0.00003 0.00003 2.66724 R16 2.05430 0.00000 0.00000 -0.00002 -0.00002 2.05428 R17 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R18 2.07555 0.00000 0.00000 -0.00002 -0.00002 2.07553 R19 2.94361 -0.00002 0.00000 -0.00005 -0.00005 2.94356 R20 2.07627 0.00000 0.00000 0.00001 0.00001 2.07629 R21 2.07551 0.00000 0.00000 0.00001 0.00001 2.07552 R22 2.06656 0.00000 0.00000 -0.00002 -0.00002 2.06655 R23 2.08723 0.00001 0.00000 0.00003 0.00003 2.08726 R24 2.68378 0.00011 0.00000 0.00066 0.00066 2.68444 R25 2.68507 -0.00013 0.00000 -0.00071 -0.00071 2.68435 A1 1.86933 0.00000 0.00000 -0.00088 -0.00088 1.86845 A2 1.54696 0.00000 0.00000 -0.00090 -0.00090 1.54607 A3 1.78479 -0.00001 0.00000 0.00006 0.00006 1.78485 A4 2.22035 0.00000 0.00000 0.00052 0.00052 2.22087 A5 1.90124 0.00001 0.00000 0.00032 0.00032 1.90156 A6 2.03247 0.00000 0.00000 0.00012 0.00012 2.03259 A7 1.69957 -0.00001 0.00000 -0.00098 -0.00098 1.69859 A8 1.73587 0.00000 0.00000 0.00031 0.00031 1.73618 A9 1.64484 0.00000 0.00000 -0.00088 -0.00088 1.64397 A10 2.07676 0.00000 0.00000 0.00020 0.00020 2.07697 A11 2.10569 0.00000 0.00000 0.00035 0.00035 2.10604 A12 2.02358 0.00000 0.00000 0.00010 0.00010 2.02368 A13 1.69770 0.00000 0.00000 0.00075 0.00076 1.69846 A14 1.73652 0.00000 0.00000 -0.00022 -0.00022 1.73630 A15 1.64291 0.00001 0.00000 0.00095 0.00095 1.64386 A16 2.07713 0.00000 0.00000 -0.00018 -0.00018 2.07695 A17 2.10647 0.00000 0.00000 -0.00038 -0.00038 2.10609 A18 2.02375 0.00000 0.00000 -0.00006 -0.00006 2.02369 A19 1.86740 0.00000 0.00000 0.00091 0.00091 1.86831 A20 2.22151 0.00000 0.00000 -0.00059 -0.00059 2.22092 A21 1.90189 0.00000 0.00000 -0.00032 -0.00032 1.90156 A22 1.54484 0.00000 0.00000 0.00110 0.00110 1.54594 A23 1.78512 0.00000 0.00000 -0.00019 -0.00019 1.78493 A24 2.03276 0.00000 0.00000 -0.00011 -0.00011 2.03265 A25 2.09677 0.00000 0.00000 -0.00008 -0.00008 2.09669 A26 2.06870 0.00000 0.00000 0.00022 0.00022 2.06892 A27 2.09027 0.00000 0.00000 -0.00002 -0.00002 2.09024 A28 2.06913 0.00000 0.00000 -0.00018 -0.00018 2.06895 A29 2.09661 0.00000 0.00000 0.00006 0.00006 2.09667 A30 2.09027 0.00000 0.00000 -0.00003 -0.00003 2.09024 A31 1.88613 0.00000 0.00000 -0.00016 -0.00016 1.88597 A32 1.92264 0.00000 0.00000 0.00009 0.00009 1.92274 A33 1.96918 0.00000 0.00000 0.00000 -0.00001 1.96917 A34 1.83810 0.00000 0.00000 0.00014 0.00014 1.83824 A35 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A36 1.93675 0.00000 0.00000 -0.00008 -0.00008 1.93667 A37 1.96911 0.00001 0.00000 0.00007 0.00007 1.96918 A38 1.88584 0.00000 0.00000 0.00012 0.00012 1.88596 A39 1.92281 0.00000 0.00000 -0.00007 -0.00007 1.92274 A40 1.90570 0.00000 0.00000 -0.00008 -0.00008 1.90562 A41 1.93662 0.00000 0.00000 0.00005 0.00005 1.93667 A42 1.83835 0.00000 0.00000 -0.00011 -0.00011 1.83825 A43 1.93002 0.00000 0.00000 0.00001 0.00001 1.93004 A44 1.91256 -0.00002 0.00000 -0.00037 -0.00037 1.91219 A45 1.91196 0.00000 0.00000 0.00024 0.00024 1.91220 A46 1.91782 0.00005 0.00000 0.00015 0.00015 1.91797 A47 1.91795 -0.00004 0.00000 -0.00001 -0.00001 1.91794 A48 1.87263 0.00000 0.00000 -0.00002 -0.00002 1.87261 A49 1.84760 -0.00005 0.00000 -0.00039 -0.00039 1.84721 A50 1.84699 0.00004 0.00000 0.00024 0.00024 1.84724 D1 -0.99602 0.00000 0.00000 -0.00036 -0.00036 -0.99638 D2 -3.11016 -0.00001 0.00000 -0.00039 -0.00039 -3.11055 D3 1.12752 -0.00001 0.00000 -0.00034 -0.00034 1.12718 D4 3.04038 0.00000 0.00000 -0.00040 -0.00040 3.03999 D5 0.92624 0.00000 0.00000 -0.00042 -0.00042 0.92582 D6 -1.11926 0.00000 0.00000 -0.00037 -0.00037 -1.11964 D7 1.00193 0.00000 0.00000 -0.00032 -0.00032 1.00161 D8 -1.11221 0.00000 0.00000 -0.00034 -0.00034 -1.11255 D9 3.12547 0.00000 0.00000 -0.00030 -0.00030 3.12517 D10 -0.00060 0.00000 0.00000 0.00046 0.00046 -0.00014 D11 -1.77130 -0.00001 0.00000 -0.00150 -0.00150 -1.77280 D12 1.91736 0.00000 0.00000 0.00053 0.00053 1.91789 D13 1.77402 0.00000 0.00000 -0.00123 -0.00123 1.77279 D14 0.00332 -0.00001 0.00000 -0.00320 -0.00320 0.00012 D15 -2.59121 0.00000 0.00000 -0.00116 -0.00116 -2.59237 D16 -1.91880 0.00000 0.00000 0.00067 0.00067 -1.91813 D17 2.59369 0.00000 0.00000 -0.00129 -0.00129 2.59239 D18 -0.00085 0.00000 0.00000 0.00074 0.00074 -0.00011 D19 -2.16060 0.00000 0.00000 0.00002 0.00002 -2.16059 D20 -0.18619 0.00001 0.00000 -0.00082 -0.00082 -0.18701 D21 2.47081 0.00001 0.00000 0.00098 0.00098 2.47179 D22 -1.73882 0.00000 0.00000 -0.00083 -0.00083 -1.73965 D23 1.15268 0.00000 0.00000 -0.00030 -0.00030 1.15238 D24 0.09622 0.00000 0.00000 -0.00101 -0.00101 0.09521 D25 2.98771 0.00000 0.00000 -0.00047 -0.00047 2.98724 D26 2.80940 0.00000 0.00000 0.00074 0.00074 2.81014 D27 -0.58229 0.00001 0.00000 0.00127 0.00127 -0.58102 D28 -1.21294 0.00001 0.00000 -0.00043 -0.00043 -1.21338 D29 2.96171 0.00001 0.00000 -0.00047 -0.00047 2.96125 D30 0.96195 0.00001 0.00000 -0.00037 -0.00037 0.96158 D31 0.55272 0.00000 0.00000 -0.00207 -0.00207 0.55065 D32 -1.55581 0.00000 0.00000 -0.00210 -0.00210 -1.55791 D33 2.72761 0.00000 0.00000 -0.00200 -0.00200 2.72561 D34 -3.00487 0.00000 0.00000 -0.00035 -0.00035 -3.00522 D35 1.16979 0.00000 0.00000 -0.00038 -0.00038 1.16941 D36 -0.82997 0.00000 0.00000 -0.00029 -0.00029 -0.83026 D37 0.99693 0.00000 0.00000 -0.00032 -0.00032 0.99661 D38 -3.03944 0.00000 0.00000 -0.00035 -0.00035 -3.03978 D39 -1.00115 0.00000 0.00000 -0.00022 -0.00022 -1.00137 D40 3.11112 0.00000 0.00000 -0.00036 -0.00036 3.11076 D41 -0.92525 0.00000 0.00000 -0.00038 -0.00038 -0.92563 D42 1.11304 0.00000 0.00000 -0.00026 -0.00026 1.11278 D43 -1.12672 0.00000 0.00000 -0.00024 -0.00024 -1.12696 D44 1.12010 0.00000 0.00000 -0.00027 -0.00027 1.11983 D45 -3.12480 0.00001 0.00000 -0.00014 -0.00014 -3.12494 D46 -1.15188 0.00000 0.00000 -0.00039 -0.00039 -1.15228 D47 1.74082 -0.00001 0.00000 -0.00107 -0.00107 1.73975 D48 -2.98665 0.00000 0.00000 -0.00054 -0.00054 -2.98720 D49 -0.09395 -0.00001 0.00000 -0.00122 -0.00122 -0.09517 D50 0.57981 0.00000 0.00000 0.00111 0.00111 0.58093 D51 -2.81067 0.00000 0.00000 0.00044 0.00044 -2.81023 D52 -2.96051 0.00000 0.00000 -0.00061 -0.00061 -2.96113 D53 -0.96098 0.00000 0.00000 -0.00048 -0.00048 -0.96146 D54 1.21401 0.00000 0.00000 -0.00051 -0.00051 1.21349 D55 1.56026 0.00000 0.00000 -0.00202 -0.00202 1.55824 D56 -2.72339 0.00000 0.00000 -0.00189 -0.00189 -2.72528 D57 -0.54841 0.00000 0.00000 -0.00192 -0.00192 -0.55032 D58 -1.16882 0.00000 0.00000 -0.00038 -0.00038 -1.16920 D59 0.83071 0.00001 0.00000 -0.00025 -0.00025 0.83046 D60 3.00570 0.00000 0.00000 -0.00028 -0.00028 3.00542 D61 0.18740 0.00001 0.00000 -0.00021 -0.00021 0.18719 D62 2.16005 0.00001 0.00000 0.00059 0.00059 2.16064 D63 -2.47355 0.00002 0.00000 0.00173 0.00173 -2.47182 D64 0.00079 0.00000 0.00000 -0.00080 -0.00080 -0.00001 D65 -2.89284 0.00000 0.00000 -0.00014 -0.00014 -2.89298 D66 2.89324 0.00000 0.00000 -0.00028 -0.00028 2.89296 D67 -0.00039 0.00000 0.00000 0.00038 0.00038 -0.00001 D68 -0.00244 0.00000 0.00000 0.00224 0.00224 -0.00021 D69 2.09472 0.00000 0.00000 0.00238 0.00238 2.09710 D70 -2.16977 0.00000 0.00000 0.00224 0.00224 -2.16753 D71 -2.09996 0.00000 0.00000 0.00243 0.00243 -2.09753 D72 -0.00280 0.00000 0.00000 0.00258 0.00258 -0.00022 D73 2.01590 0.00000 0.00000 0.00243 0.00243 2.01834 D74 2.16482 0.00000 0.00000 0.00230 0.00230 2.16711 D75 -2.02121 0.00000 0.00000 0.00245 0.00245 -2.01876 D76 -0.00251 0.00000 0.00000 0.00230 0.00230 -0.00021 D77 2.37514 0.00000 0.00000 0.00075 0.00075 2.37589 D78 -1.78402 0.00002 0.00000 0.00062 0.00062 -1.78340 D79 0.30062 0.00000 0.00000 0.00067 0.00067 0.30130 D80 -2.37596 0.00001 0.00000 0.00001 0.00001 -2.37595 D81 1.78351 0.00003 0.00000 -0.00016 -0.00016 1.78335 D82 -0.30105 -0.00001 0.00000 -0.00031 -0.00031 -0.30136 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003478 0.001800 NO RMS Displacement 0.000855 0.001200 YES Predicted change in Energy=-2.739976D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716573 0.692275 -0.870752 2 6 0 1.107616 1.366172 0.359057 3 6 0 1.108045 -1.366611 0.357099 4 6 0 -0.716607 -0.691114 -0.871730 5 1 0 -0.388578 1.347346 -1.666198 6 1 0 -0.388557 -1.345116 -1.668029 7 6 0 0.785093 0.704614 1.529688 8 1 0 0.318201 1.243569 2.350222 9 6 0 0.785325 -0.706827 1.528666 10 1 0 0.318612 -1.247116 2.348426 11 1 0 0.970775 -2.445535 0.303794 12 1 0 0.970043 2.445133 0.307288 13 6 0 2.115678 -0.778208 -0.608587 14 1 0 3.113030 -1.139398 -0.322184 15 1 0 1.944381 -1.170367 -1.620109 16 6 0 2.115547 0.779459 -0.607353 17 1 0 3.112774 1.140363 -0.320162 18 1 0 1.944395 1.173185 -1.618290 19 6 0 -2.578783 -0.000164 0.173616 20 1 0 -2.877043 -0.000867 1.225725 21 1 0 -3.467693 0.000225 -0.481995 22 8 0 -1.780572 1.144109 -0.093678 23 8 0 -1.780525 -1.143992 -0.095197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.300921 0.000000 3 C 3.012617 2.732785 0.000000 4 C 1.383389 3.012483 2.301233 0.000000 5 H 1.081404 2.518057 3.701240 2.212261 0.000000 6 H 2.212286 3.701175 2.518219 1.081401 2.692463 7 C 2.831478 1.382772 2.401924 3.157526 3.464722 8 H 3.427733 2.145448 3.377786 3.898051 4.079453 9 C 3.157593 2.401912 1.382763 2.831598 3.975529 10 H 3.898199 3.377779 2.145429 3.427860 4.832035 11 H 3.751341 3.814564 1.088927 2.703166 4.484937 12 H 2.702769 1.088927 3.814566 3.751121 2.635458 13 C 3.201983 2.559470 1.514626 2.845815 3.450771 14 H 4.280399 3.280801 2.129088 3.894749 4.500170 15 H 3.333414 3.324351 2.155765 2.805461 3.432740 16 C 2.845679 1.514630 2.559462 3.202120 2.777462 17 H 3.894591 2.129082 3.280632 4.280502 3.756877 18 H 2.805502 2.155770 3.324486 3.333750 2.339955 19 C 2.244549 3.935836 3.936184 2.244518 3.161913 20 H 3.089221 4.300862 4.301243 3.089214 4.046400 21 H 2.863341 4.848364 4.848680 2.863271 3.563428 22 O 1.392871 2.931879 3.853703 2.259520 2.109922 23 O 2.259503 3.853392 2.932229 1.392847 3.257656 6 7 8 9 10 6 H 0.000000 7 C 3.975455 0.000000 8 H 4.831888 1.087077 0.000000 9 C 3.464719 1.411441 2.167303 0.000000 10 H 4.079413 2.167299 2.490686 1.087079 0.000000 11 H 2.635677 3.385371 4.268866 2.134903 2.458057 12 H 4.484825 2.134918 2.458095 3.385370 4.268876 13 C 2.777588 2.922573 4.009121 2.518488 3.491883 14 H 3.756957 3.499872 4.542176 3.005158 3.866851 15 H 2.339964 3.844571 4.922914 3.387192 4.289323 16 C 3.450999 2.518462 3.491862 2.922518 4.009066 17 H 4.500408 3.004983 3.866684 3.499614 4.541890 18 H 3.433217 3.387227 4.289353 3.844635 4.922993 19 C 3.161905 3.694768 3.831058 3.694964 3.831395 20 H 4.046403 3.741836 3.608697 3.742070 3.609128 21 H 3.563383 4.757018 4.888798 4.757188 4.889095 22 O 3.257688 3.067754 3.222947 3.555530 4.011035 23 O 2.109935 3.555277 4.010633 3.067839 3.223090 11 12 13 14 15 11 H 0.000000 12 H 4.890669 0.000000 13 C 2.218834 3.541359 0.000000 14 H 2.585943 4.223445 1.098725 0.000000 15 H 2.505068 4.211417 1.098322 1.746800 0.000000 16 C 3.541367 2.218832 1.557667 2.181354 2.203814 17 H 4.223287 2.586004 2.181354 2.279762 2.897323 18 H 4.211589 2.505008 2.203808 2.897177 2.343553 19 C 4.312325 4.311787 4.822360 5.825839 5.004581 20 H 4.651028 4.650431 5.375520 6.290727 5.719495 21 H 5.128275 5.127771 5.638795 6.680583 5.652975 22 O 4.540203 3.069091 4.375065 5.404994 4.643497 23 O 3.069668 4.539761 3.946867 4.898818 4.025044 16 17 18 19 20 16 C 0.000000 17 H 1.098723 0.000000 18 H 1.098320 1.746804 0.000000 19 C 4.822288 5.825671 5.004679 0.000000 20 H 5.375410 6.290475 5.719535 1.093569 0.000000 21 H 5.638749 6.680468 5.653114 1.104529 1.806979 22 O 3.946717 4.898587 4.025005 1.420545 2.062532 23 O 4.375082 5.404930 4.643721 1.420499 2.062504 21 22 23 21 H 0.000000 22 O 2.075002 0.000000 23 O 2.074941 2.288101 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 -0.755806 0.691735 -0.889822 2 6 0 1.102671 1.366357 0.287117 3 6 0 1.103073 -1.366428 0.286783 4 6 0 -0.755852 -0.691654 -0.889970 5 1 0 -0.450611 1.346328 -1.694681 6 1 0 -0.450614 -1.346135 -1.694900 7 6 0 0.813635 0.705501 1.466857 8 1 0 0.370302 1.244951 2.300036 9 6 0 0.813853 -0.705939 1.466674 10 1 0 0.370688 -1.245735 2.299720 11 1 0 0.964352 -2.445382 0.238056 12 1 0 0.963668 2.445287 0.238642 13 6 0 2.082780 -0.778608 -0.707568 14 1 0 3.087890 -1.139634 -0.449479 15 1 0 1.882741 -1.171372 -1.713565 16 6 0 2.082668 0.779059 -0.707263 17 1 0 3.087668 1.140128 -0.448814 18 1 0 1.882782 1.172180 -1.713150 19 6 0 -2.587500 -0.000067 0.207587 20 1 0 -2.855666 -0.000137 1.267766 21 1 0 -3.494726 -0.000064 -0.422434 22 8 0 -1.797240 1.144041 -0.083023 23 8 0 -1.797212 -1.144060 -0.083173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534037 0.9990338 0.9274165 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 649.1428119611 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000386 0.000009 0.000224 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.490586541 A.U. after 8 cycles NFock= 8 Conv=0.30D-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 -0.000010044 0.000005899 -0.000002056 2 6 0.000003222 0.000001932 0.000000790 3 6 0.000002271 -0.000003052 0.000003299 4 6 0.000000315 -0.000000090 -0.000003844 5 1 0.000000890 -0.000001171 -0.000000448 6 1 -0.000000500 -0.000000486 0.000001480 7 6 0.000000131 0.000000014 -0.000000998 8 1 0.000000920 -0.000000115 -0.000000147 9 6 -0.000003851 0.000000984 -0.000002170 10 1 0.000001665 0.000000190 0.000000152 11 1 -0.000000082 -0.000000077 -0.000000730 12 1 0.000000891 0.000000227 0.000001708 13 6 -0.000001863 0.000002699 -0.000002082 14 1 -0.000000279 0.000000574 -0.000001517 15 1 -0.000001137 0.000000423 -0.000001186 16 6 0.000000481 -0.000002120 -0.000002336 17 1 0.000000119 -0.000000350 -0.000001102 18 1 -0.000001043 -0.000001002 -0.000001370 19 6 -0.000000532 0.000016092 0.000003348 20 1 -0.000000498 -0.000000022 0.000002980 21 1 0.000001538 0.000004017 0.000002038 22 8 -0.000003909 -0.000012104 0.000002549 23 8 0.000011291 -0.000012463 0.000001644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016092 RMS 0.000003848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013562 RMS 0.000001796 Search for a saddle point. Step number 23 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 7 8 9 11 12 13 14 15 17 18 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03831 0.00060 0.00223 0.00350 0.00501 Eigenvalues --- 0.01345 0.01445 0.01496 0.01604 0.02304 Eigenvalues --- 0.02434 0.02521 0.02801 0.03207 0.03391 Eigenvalues --- 0.03615 0.04078 0.04361 0.04664 0.05159 Eigenvalues --- 0.05205 0.05471 0.06896 0.07196 0.07487 Eigenvalues --- 0.07506 0.07955 0.08523 0.09136 0.09540 Eigenvalues --- 0.10228 0.10295 0.10659 0.11438 0.11805 Eigenvalues --- 0.11871 0.12686 0.14570 0.18681 0.18976 Eigenvalues --- 0.24724 0.25507 0.25797 0.25896 0.28656 Eigenvalues --- 0.29425 0.29888 0.30412 0.31512 0.31914 Eigenvalues --- 0.31934 0.32781 0.33990 0.35267 0.35274 Eigenvalues --- 0.35974 0.36066 0.37548 0.38795 0.39148 Eigenvalues --- 0.41572 0.41596 0.43842 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D21 1 0.56466 0.56018 -0.17574 0.17280 0.15537 D63 R2 D50 D27 D13 1 -0.15339 -0.12315 -0.11719 0.11677 -0.11331 RFO step: Lambda0=1.913920446D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013307 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34811 0.00000 0.00000 0.00029 0.00029 4.34840 R2 2.61423 0.00000 0.00000 0.00002 0.00002 2.61425 R3 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R4 2.63215 0.00000 0.00000 -0.00003 -0.00003 2.63211 R5 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R8 4.34870 0.00000 0.00000 -0.00041 -0.00041 4.34829 R9 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R12 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R13 2.63210 0.00000 0.00000 0.00004 0.00004 2.63214 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R18 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R19 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94356 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R22 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R23 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R24 2.68444 -0.00001 0.00000 -0.00005 -0.00005 2.68439 R25 2.68435 0.00001 0.00000 0.00005 0.00005 2.68440 A1 1.86845 0.00000 0.00000 -0.00008 -0.00008 1.86837 A2 1.54607 0.00000 0.00000 -0.00005 -0.00005 1.54601 A3 1.78485 0.00000 0.00000 0.00000 0.00000 1.78485 A4 2.22087 0.00000 0.00000 0.00003 0.00003 2.22090 A5 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A6 2.03259 0.00000 0.00000 0.00006 0.00006 2.03265 A7 1.69859 0.00000 0.00000 -0.00010 -0.00010 1.69849 A8 1.73618 0.00000 0.00000 0.00008 0.00008 1.73626 A9 1.64397 0.00000 0.00000 -0.00006 -0.00006 1.64391 A10 2.07697 0.00000 0.00000 -0.00001 -0.00001 2.07695 A11 2.10604 0.00000 0.00000 0.00004 0.00004 2.10608 A12 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A13 1.69846 0.00000 0.00000 0.00005 0.00005 1.69851 A14 1.73630 0.00000 0.00000 -0.00005 -0.00005 1.73625 A15 1.64386 0.00000 0.00000 0.00009 0.00009 1.64395 A16 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A17 2.10609 0.00000 0.00000 -0.00003 -0.00003 2.10606 A18 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A19 1.86831 0.00000 0.00000 0.00009 0.00009 1.86839 A20 2.22092 0.00000 0.00000 -0.00004 -0.00004 2.22088 A21 1.90156 0.00000 0.00000 -0.00002 -0.00002 1.90155 A22 1.54594 0.00000 0.00000 0.00011 0.00011 1.54606 A23 1.78493 0.00000 0.00000 -0.00010 -0.00010 1.78484 A24 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A25 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A26 2.06892 0.00000 0.00000 0.00002 0.00002 2.06894 A27 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A28 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06893 A29 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A30 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A31 1.88597 0.00000 0.00000 -0.00001 -0.00001 1.88596 A32 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A33 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A34 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A35 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A36 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A37 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.88596 0.00000 0.00000 0.00002 0.00002 1.88598 A39 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92274 A40 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A41 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A42 1.83825 0.00000 0.00000 0.00000 0.00000 1.83824 A43 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A44 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A45 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A46 1.91797 0.00000 0.00000 -0.00003 -0.00003 1.91794 A47 1.91794 0.00000 0.00000 0.00002 0.00002 1.91795 A48 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87260 A49 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A50 1.84724 0.00000 0.00000 -0.00003 -0.00003 1.84720 D1 -0.99638 0.00000 0.00000 -0.00015 -0.00015 -0.99653 D2 -3.11055 0.00000 0.00000 -0.00013 -0.00013 -3.11068 D3 1.12718 0.00000 0.00000 -0.00013 -0.00013 1.12704 D4 3.03999 0.00000 0.00000 -0.00014 -0.00014 3.03985 D5 0.92582 0.00000 0.00000 -0.00011 -0.00011 0.92571 D6 -1.11964 0.00000 0.00000 -0.00012 -0.00012 -1.11976 D7 1.00161 0.00000 0.00000 -0.00018 -0.00018 1.00143 D8 -1.11255 0.00000 0.00000 -0.00016 -0.00016 -1.11271 D9 3.12517 0.00000 0.00000 -0.00017 -0.00017 3.12501 D10 -0.00014 0.00000 0.00000 0.00017 0.00017 0.00003 D11 -1.77280 0.00000 0.00000 -0.00004 -0.00004 -1.77284 D12 1.91789 0.00000 0.00000 0.00009 0.00009 1.91798 D13 1.77279 0.00000 0.00000 0.00004 0.00004 1.77282 D14 0.00012 0.00000 0.00000 -0.00017 -0.00017 -0.00005 D15 -2.59237 0.00000 0.00000 -0.00004 -0.00004 -2.59241 D16 -1.91813 0.00000 0.00000 0.00021 0.00021 -1.91793 D17 2.59239 0.00000 0.00000 0.00000 0.00000 2.59239 D18 -0.00011 0.00000 0.00000 0.00013 0.00013 0.00002 D19 -2.16059 0.00000 0.00000 -0.00011 -0.00011 -2.16070 D20 -0.18701 0.00000 0.00000 -0.00021 -0.00021 -0.18722 D21 2.47179 0.00000 0.00000 -0.00007 -0.00007 2.47173 D22 -1.73965 0.00000 0.00000 -0.00007 -0.00007 -1.73972 D23 1.15238 0.00000 0.00000 -0.00005 -0.00005 1.15233 D24 0.09521 0.00000 0.00000 -0.00004 -0.00004 0.09518 D25 2.98724 0.00000 0.00000 -0.00002 -0.00002 2.98722 D26 2.81014 0.00000 0.00000 0.00006 0.00006 2.81020 D27 -0.58102 0.00000 0.00000 0.00007 0.00007 -0.58094 D28 -1.21338 0.00000 0.00000 -0.00010 -0.00010 -1.21347 D29 2.96125 0.00000 0.00000 -0.00010 -0.00010 2.96114 D30 0.96158 0.00000 0.00000 -0.00010 -0.00010 0.96147 D31 0.55065 0.00000 0.00000 -0.00025 -0.00025 0.55040 D32 -1.55791 0.00000 0.00000 -0.00025 -0.00025 -1.55817 D33 2.72561 0.00000 0.00000 -0.00025 -0.00025 2.72535 D34 -3.00522 0.00000 0.00000 -0.00016 -0.00016 -3.00538 D35 1.16941 0.00000 0.00000 -0.00017 -0.00017 1.16924 D36 -0.83026 0.00000 0.00000 -0.00017 -0.00017 -0.83043 D37 0.99661 0.00000 0.00000 -0.00013 -0.00013 0.99648 D38 -3.03978 0.00000 0.00000 -0.00011 -0.00011 -3.03989 D39 -1.00137 0.00000 0.00000 -0.00010 -0.00010 -1.00147 D40 3.11076 0.00000 0.00000 -0.00013 -0.00013 3.11064 D41 -0.92563 0.00000 0.00000 -0.00011 -0.00011 -0.92574 D42 1.11278 0.00000 0.00000 -0.00010 -0.00010 1.11268 D43 -1.12696 0.00000 0.00000 -0.00012 -0.00012 -1.12708 D44 1.11983 0.00000 0.00000 -0.00010 -0.00010 1.11973 D45 -3.12494 0.00000 0.00000 -0.00009 -0.00009 -3.12504 D46 -1.15228 0.00000 0.00000 -0.00008 -0.00008 -1.15235 D47 1.73975 0.00000 0.00000 -0.00006 -0.00006 1.73969 D48 -2.98720 0.00000 0.00000 -0.00005 -0.00005 -2.98725 D49 -0.09517 0.00000 0.00000 -0.00003 -0.00003 -0.09520 D50 0.58093 0.00000 0.00000 0.00005 0.00005 0.58098 D51 -2.81023 0.00000 0.00000 0.00007 0.00007 -2.81016 D52 -2.96113 0.00000 0.00000 -0.00012 -0.00012 -2.96125 D53 -0.96146 0.00000 0.00000 -0.00011 -0.00011 -0.96158 D54 1.21349 0.00000 0.00000 -0.00012 -0.00012 1.21338 D55 1.55824 0.00000 0.00000 -0.00023 -0.00023 1.55801 D56 -2.72528 0.00000 0.00000 -0.00022 -0.00022 -2.72550 D57 -0.55032 0.00000 0.00000 -0.00023 -0.00023 -0.55055 D58 -1.16920 0.00000 0.00000 -0.00014 -0.00014 -1.16934 D59 0.83046 0.00000 0.00000 -0.00013 -0.00013 0.83033 D60 3.00542 0.00000 0.00000 -0.00013 -0.00013 3.00529 D61 0.18719 0.00000 0.00000 -0.00001 -0.00001 0.18718 D62 2.16064 0.00000 0.00000 0.00004 0.00004 2.16068 D63 -2.47182 0.00000 0.00000 0.00012 0.00012 -2.47170 D64 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D65 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89298 D66 2.89296 0.00000 0.00000 0.00004 0.00004 2.89300 D67 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D68 -0.00021 0.00000 0.00000 0.00030 0.00030 0.00009 D69 2.09710 0.00000 0.00000 0.00032 0.00032 2.09742 D70 -2.16753 0.00000 0.00000 0.00031 0.00031 -2.16722 D71 -2.09753 0.00000 0.00000 0.00031 0.00031 -2.09722 D72 -0.00022 0.00000 0.00000 0.00033 0.00033 0.00011 D73 2.01834 0.00000 0.00000 0.00032 0.00032 2.01866 D74 2.16711 0.00000 0.00000 0.00030 0.00030 2.16742 D75 -2.01876 0.00000 0.00000 0.00032 0.00032 -2.01844 D76 -0.00021 0.00000 0.00000 0.00031 0.00031 0.00010 D77 2.37589 0.00000 0.00000 0.00020 0.00020 2.37609 D78 -1.78340 0.00000 0.00000 0.00021 0.00021 -1.78319 D79 0.30130 0.00000 0.00000 0.00021 0.00021 0.30150 D80 -2.37595 0.00000 0.00000 -0.00013 -0.00013 -2.37608 D81 1.78335 0.00000 0.00000 -0.00015 -0.00015 1.78320 D82 -0.30136 0.00000 0.00000 -0.00012 -0.00012 -0.30149 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000493 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-2.825918D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3009 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3834 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0814 -DE/DX = 0.0 ! ! R4 R(1,22) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3828 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,4) 2.3012 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3828 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R11 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0814 -DE/DX = 0.0 ! ! R13 R(4,23) 1.3928 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0871 -DE/DX = 0.0 ! ! R15 R(7,9) 1.4114 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0871 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0987 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0983 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0987 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0983 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0936 -DE/DX = 0.0 ! ! R23 R(19,21) 1.1045 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4205 -DE/DX = 0.0 ! ! R25 R(19,23) 1.4205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.0543 -DE/DX = 0.0 ! ! A2 A(2,1,5) 88.583 -DE/DX = 0.0 ! ! A3 A(2,1,22) 102.2644 -DE/DX = 0.0 ! ! A4 A(4,1,5) 127.2466 -DE/DX = 0.0 ! ! A5 A(4,1,22) 108.9514 -DE/DX = 0.0 ! ! A6 A(5,1,22) 116.459 -DE/DX = 0.0 ! ! A7 A(1,2,7) 97.322 -DE/DX = 0.0 ! ! A8 A(1,2,12) 99.4757 -DE/DX = 0.0 ! ! A9 A(1,2,16) 94.1923 -DE/DX = 0.0 ! ! A10 A(7,2,12) 119.0014 -DE/DX = 0.0 ! ! A11 A(7,2,16) 120.6672 -DE/DX = 0.0 ! ! A12 A(12,2,16) 115.9482 -DE/DX = 0.0 ! ! A13 A(4,3,9) 97.3144 -DE/DX = 0.0 ! ! A14 A(4,3,11) 99.4826 -DE/DX = 0.0 ! ! A15 A(4,3,13) 94.1865 -DE/DX = 0.0 ! ! A16 A(9,3,11) 119.0007 -DE/DX = 0.0 ! ! A17 A(9,3,13) 120.6702 -DE/DX = 0.0 ! ! A18 A(11,3,13) 115.9487 -DE/DX = 0.0 ! ! A19 A(1,4,3) 107.0461 -DE/DX = 0.0 ! ! A20 A(1,4,6) 127.2495 -DE/DX = 0.0 ! ! A21 A(1,4,23) 108.9516 -DE/DX = 0.0 ! ! A22 A(3,4,6) 88.5761 -DE/DX = 0.0 ! ! A23 A(3,4,23) 102.2692 -DE/DX = 0.0 ! ! A24 A(6,4,23) 116.4623 -DE/DX = 0.0 ! ! A25 A(2,7,8) 120.1315 -DE/DX = 0.0 ! ! A26 A(2,7,9) 118.5404 -DE/DX = 0.0 ! ! A27 A(8,7,9) 119.7622 -DE/DX = 0.0 ! ! A28 A(3,9,7) 118.5419 -DE/DX = 0.0 ! ! A29 A(3,9,10) 120.1304 -DE/DX = 0.0 ! ! A30 A(7,9,10) 119.7617 -DE/DX = 0.0 ! ! A31 A(3,13,14) 108.0583 -DE/DX = 0.0 ! ! A32 A(3,13,15) 110.1648 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8252 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3232 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.1842 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9633 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8255 -DE/DX = 0.0 ! ! A38 A(2,16,17) 108.0576 -DE/DX = 0.0 ! ! A39 A(2,16,18) 110.165 -DE/DX = 0.0 ! ! A40 A(13,16,17) 109.1842 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9629 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3238 -DE/DX = 0.0 ! ! A43 A(20,19,21) 110.5831 -DE/DX = 0.0 ! ! A44 A(20,19,22) 109.5604 -DE/DX = 0.0 ! ! A45 A(20,19,23) 109.5612 -DE/DX = 0.0 ! ! A46 A(21,19,22) 109.8916 -DE/DX = 0.0 ! ! A47 A(21,19,23) 109.8898 -DE/DX = 0.0 ! ! A48 A(22,19,23) 107.2927 -DE/DX = 0.0 ! ! A49 A(1,22,19) 105.8372 -DE/DX = 0.0 ! ! A50 A(4,23,19) 105.8389 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.0886 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -178.2215 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 64.5825 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 174.1785 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 53.0456 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -64.1504 -DE/DX = 0.0 ! ! D7 D(22,1,2,7) 57.3882 -DE/DX = 0.0 ! ! D8 D(22,1,2,12) -63.7447 -DE/DX = 0.0 ! ! D9 D(22,1,2,16) 179.0593 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0077 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -101.5737 -DE/DX = 0.0 ! ! D12 D(2,1,4,23) 109.887 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 101.5731 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0071 -DE/DX = 0.0 ! ! D15 D(5,1,4,23) -148.5321 -DE/DX = 0.0 ! ! D16 D(22,1,4,3) -109.9009 -DE/DX = 0.0 ! ! D17 D(22,1,4,6) 148.5332 -DE/DX = 0.0 ! ! D18 D(22,1,4,23) -0.0061 -DE/DX = 0.0 ! ! D19 D(2,1,22,19) -123.7925 -DE/DX = 0.0 ! ! D20 D(4,1,22,19) -10.715 -DE/DX = 0.0 ! ! D21 D(5,1,22,19) 141.6234 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -99.6745 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) 66.0265 -DE/DX = 0.0 ! ! D24 D(12,2,7,8) 5.4554 -DE/DX = 0.0 ! ! D25 D(12,2,7,9) 171.1563 -DE/DX = 0.0 ! ! D26 D(16,2,7,8) 161.0092 -DE/DX = 0.0 ! ! D27 D(16,2,7,9) -33.2898 -DE/DX = 0.0 ! ! D28 D(1,2,16,13) -69.5214 -DE/DX = 0.0 ! ! D29 D(1,2,16,17) 169.6669 -DE/DX = 0.0 ! ! D30 D(1,2,16,18) 55.0943 -DE/DX = 0.0 ! ! D31 D(7,2,16,13) 31.55 -DE/DX = 0.0 ! ! D32 D(7,2,16,17) -89.2618 -DE/DX = 0.0 ! ! D33 D(7,2,16,18) 156.1657 -DE/DX = 0.0 ! ! D34 D(12,2,16,13) -172.1862 -DE/DX = 0.0 ! ! D35 D(12,2,16,17) 67.0021 -DE/DX = 0.0 ! ! D36 D(12,2,16,18) -47.5704 -DE/DX = 0.0 ! ! D37 D(9,3,4,1) 57.1016 -DE/DX = 0.0 ! ! D38 D(9,3,4,6) -174.1668 -DE/DX = 0.0 ! ! D39 D(9,3,4,23) -57.3744 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) 178.2335 -DE/DX = 0.0 ! ! D41 D(11,3,4,6) -53.0349 -DE/DX = 0.0 ! ! D42 D(11,3,4,23) 63.7575 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) -64.5701 -DE/DX = 0.0 ! ! D44 D(13,3,4,6) 64.1615 -DE/DX = 0.0 ! ! D45 D(13,3,4,23) -179.0461 -DE/DX = 0.0 ! ! D46 D(4,3,9,7) -66.0206 -DE/DX = 0.0 ! ! D47 D(4,3,9,10) 99.6802 -DE/DX = 0.0 ! ! D48 D(11,3,9,7) -171.1538 -DE/DX = 0.0 ! ! D49 D(11,3,9,10) -5.4531 -DE/DX = 0.0 ! ! D50 D(13,3,9,7) 33.2847 -DE/DX = 0.0 ! ! D51 D(13,3,9,10) -161.0145 -DE/DX = 0.0 ! ! D52 D(4,3,13,14) -169.66 -DE/DX = 0.0 ! ! D53 D(4,3,13,15) -55.0878 -DE/DX = 0.0 ! ! D54 D(4,3,13,16) 69.5281 -DE/DX = 0.0 ! ! D55 D(9,3,13,14) 89.2807 -DE/DX = 0.0 ! ! D56 D(9,3,13,15) -156.1471 -DE/DX = 0.0 ! ! D57 D(9,3,13,16) -31.5312 -DE/DX = 0.0 ! ! D58 D(11,3,13,14) -66.9904 -DE/DX = 0.0 ! ! D59 D(11,3,13,15) 47.5819 -DE/DX = 0.0 ! ! D60 D(11,3,13,16) 172.1977 -DE/DX = 0.0 ! ! D61 D(1,4,23,19) 10.7251 -DE/DX = 0.0 ! ! D62 D(3,4,23,19) 123.7955 -DE/DX = 0.0 ! ! D63 D(6,4,23,19) -141.6249 -DE/DX = 0.0 ! ! D64 D(2,7,9,3) -0.0006 -DE/DX = 0.0 ! ! D65 D(2,7,9,10) -165.7554 -DE/DX = 0.0 ! ! D66 D(8,7,9,3) 165.7544 -DE/DX = 0.0 ! ! D67 D(8,7,9,10) -0.0004 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0118 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.1552 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -124.1903 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.1794 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0125 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6421 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 124.1665 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6665 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0119 -DE/DX = 0.0 ! ! D77 D(20,19,22,1) 136.1286 -DE/DX = 0.0 ! ! D78 D(21,19,22,1) -102.1811 -DE/DX = 0.0 ! ! D79 D(23,19,22,1) 17.263 -DE/DX = 0.0 ! ! D80 D(20,19,23,4) -136.1319 -DE/DX = 0.0 ! ! D81 D(21,19,23,4) 102.1783 -DE/DX = 0.0 ! ! D82 D(22,19,23,4) -17.2668 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716573 0.692275 -0.870752 2 6 0 1.107616 1.366172 0.359057 3 6 0 1.108045 -1.366611 0.357099 4 6 0 -0.716607 -0.691114 -0.871730 5 1 0 -0.388578 1.347346 -1.666198 6 1 0 -0.388557 -1.345116 -1.668029 7 6 0 0.785093 0.704614 1.529688 8 1 0 0.318201 1.243569 2.350222 9 6 0 0.785325 -0.706827 1.528666 10 1 0 0.318612 -1.247116 2.348426 11 1 0 0.970775 -2.445535 0.303794 12 1 0 0.970043 2.445133 0.307288 13 6 0 2.115678 -0.778208 -0.608587 14 1 0 3.113030 -1.139398 -0.322184 15 1 0 1.944381 -1.170367 -1.620109 16 6 0 2.115547 0.779459 -0.607353 17 1 0 3.112774 1.140363 -0.320162 18 1 0 1.944395 1.173185 -1.618290 19 6 0 -2.578783 -0.000164 0.173616 20 1 0 -2.877043 -0.000867 1.225725 21 1 0 -3.467693 0.000225 -0.481995 22 8 0 -1.780572 1.144109 -0.093678 23 8 0 -1.780525 -1.143992 -0.095197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.300921 0.000000 3 C 3.012617 2.732785 0.000000 4 C 1.383389 3.012483 2.301233 0.000000 5 H 1.081404 2.518057 3.701240 2.212261 0.000000 6 H 2.212286 3.701175 2.518219 1.081401 2.692463 7 C 2.831478 1.382772 2.401924 3.157526 3.464722 8 H 3.427733 2.145448 3.377786 3.898051 4.079453 9 C 3.157593 2.401912 1.382763 2.831598 3.975529 10 H 3.898199 3.377779 2.145429 3.427860 4.832035 11 H 3.751341 3.814564 1.088927 2.703166 4.484937 12 H 2.702769 1.088927 3.814566 3.751121 2.635458 13 C 3.201983 2.559470 1.514626 2.845815 3.450771 14 H 4.280399 3.280801 2.129088 3.894749 4.500170 15 H 3.333414 3.324351 2.155765 2.805461 3.432740 16 C 2.845679 1.514630 2.559462 3.202120 2.777462 17 H 3.894591 2.129082 3.280632 4.280502 3.756877 18 H 2.805502 2.155770 3.324486 3.333750 2.339955 19 C 2.244549 3.935836 3.936184 2.244518 3.161913 20 H 3.089221 4.300862 4.301243 3.089214 4.046400 21 H 2.863341 4.848364 4.848680 2.863271 3.563428 22 O 1.392871 2.931879 3.853703 2.259520 2.109922 23 O 2.259503 3.853392 2.932229 1.392847 3.257656 6 7 8 9 10 6 H 0.000000 7 C 3.975455 0.000000 8 H 4.831888 1.087077 0.000000 9 C 3.464719 1.411441 2.167303 0.000000 10 H 4.079413 2.167299 2.490686 1.087079 0.000000 11 H 2.635677 3.385371 4.268866 2.134903 2.458057 12 H 4.484825 2.134918 2.458095 3.385370 4.268876 13 C 2.777588 2.922573 4.009121 2.518488 3.491883 14 H 3.756957 3.499872 4.542176 3.005158 3.866851 15 H 2.339964 3.844571 4.922914 3.387192 4.289323 16 C 3.450999 2.518462 3.491862 2.922518 4.009066 17 H 4.500408 3.004983 3.866684 3.499614 4.541890 18 H 3.433217 3.387227 4.289353 3.844635 4.922993 19 C 3.161905 3.694768 3.831058 3.694964 3.831395 20 H 4.046403 3.741836 3.608697 3.742070 3.609128 21 H 3.563383 4.757018 4.888798 4.757188 4.889095 22 O 3.257688 3.067754 3.222947 3.555530 4.011035 23 O 2.109935 3.555277 4.010633 3.067839 3.223090 11 12 13 14 15 11 H 0.000000 12 H 4.890669 0.000000 13 C 2.218834 3.541359 0.000000 14 H 2.585943 4.223445 1.098725 0.000000 15 H 2.505068 4.211417 1.098322 1.746800 0.000000 16 C 3.541367 2.218832 1.557667 2.181354 2.203814 17 H 4.223287 2.586004 2.181354 2.279762 2.897323 18 H 4.211589 2.505008 2.203808 2.897177 2.343553 19 C 4.312325 4.311787 4.822360 5.825839 5.004581 20 H 4.651028 4.650431 5.375520 6.290727 5.719495 21 H 5.128275 5.127771 5.638795 6.680583 5.652975 22 O 4.540203 3.069091 4.375065 5.404994 4.643497 23 O 3.069668 4.539761 3.946867 4.898818 4.025044 16 17 18 19 20 16 C 0.000000 17 H 1.098723 0.000000 18 H 1.098320 1.746804 0.000000 19 C 4.822288 5.825671 5.004679 0.000000 20 H 5.375410 6.290475 5.719535 1.093569 0.000000 21 H 5.638749 6.680468 5.653114 1.104529 1.806979 22 O 3.946717 4.898587 4.025005 1.420545 2.062532 23 O 4.375082 5.404930 4.643721 1.420499 2.062504 21 22 23 21 H 0.000000 22 O 2.075002 0.000000 23 O 2.074941 2.288101 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 -0.755806 0.691735 -0.889822 2 6 0 1.102671 1.366357 0.287117 3 6 0 1.103073 -1.366428 0.286783 4 6 0 -0.755852 -0.691654 -0.889970 5 1 0 -0.450611 1.346328 -1.694681 6 1 0 -0.450614 -1.346135 -1.694900 7 6 0 0.813635 0.705501 1.466857 8 1 0 0.370302 1.244951 2.300036 9 6 0 0.813853 -0.705939 1.466674 10 1 0 0.370688 -1.245735 2.299720 11 1 0 0.964352 -2.445382 0.238056 12 1 0 0.963668 2.445287 0.238642 13 6 0 2.082780 -0.778608 -0.707568 14 1 0 3.087890 -1.139634 -0.449479 15 1 0 1.882741 -1.171372 -1.713565 16 6 0 2.082668 0.779059 -0.707263 17 1 0 3.087668 1.140128 -0.448814 18 1 0 1.882782 1.172180 -1.713150 19 6 0 -2.587500 -0.000067 0.207587 20 1 0 -2.855666 -0.000137 1.267766 21 1 0 -3.494726 -0.000064 -0.422434 22 8 0 -1.797240 1.144041 -0.083023 23 8 0 -1.797212 -1.144060 -0.083173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534037 0.9990338 0.9274165 ********************************************************************** 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 -- -19.16816 -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 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01135 Alpha virt. eigenvalues -- 1.05342 1.07611 1.12043 1.12966 1.14031 Alpha virt. eigenvalues -- 1.14810 1.19961 1.20299 1.25152 1.28995 Alpha virt. eigenvalues -- 1.31433 1.32931 1.39992 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56384 1.58417 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67986 1.73243 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79215 1.85799 1.87089 1.89381 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02324 2.05925 2.07781 Alpha virt. eigenvalues -- 2.09879 2.11356 2.18124 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27821 2.27961 2.31627 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44861 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51088 2.55042 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76760 2.80344 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13759 4.01189 4.12430 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37989 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87094 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00001 0.00000 -0.00012 0.70154 0.70286 2 2S 0.00001 0.00029 -0.00037 0.03458 0.03564 3 2PX 0.00010 -0.00024 -0.00006 -0.00042 -0.00032 4 2PY 0.00000 0.00015 0.00013 0.00028 -0.00007 5 2PZ -0.00007 0.00022 0.00003 0.00052 0.00061 6 3S 0.00059 -0.00201 0.00100 -0.00726 -0.01891 7 3PX -0.00066 0.00091 -0.00084 -0.00005 -0.00002 8 3PY 0.00010 -0.00067 -0.00051 -0.00056 0.00447 9 3PZ 0.00059 -0.00085 0.00071 -0.00060 -0.00249 10 4XX -0.00004 0.00009 0.00012 -0.00638 -0.00611 11 4YY -0.00013 0.00007 -0.00003 -0.00642 -0.00590 12 4ZZ -0.00005 0.00004 -0.00006 -0.00634 -0.00608 13 4XY -0.00001 -0.00007 0.00004 -0.00009 0.00004 14 4XZ 0.00003 -0.00007 -0.00017 -0.00020 -0.00020 15 4YZ 0.00002 0.00007 0.00001 -0.00008 -0.00001 16 2 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 17 2S 0.00003 -0.00013 0.00008 -0.00040 -0.00093 18 2PX 0.00000 -0.00005 -0.00004 0.00006 0.00005 19 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 20 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00040 0.00096 -0.00054 0.00142 0.00418 22 3PX 0.00005 0.00014 0.00018 -0.00077 -0.00117 23 3PY 0.00019 -0.00038 0.00038 -0.00028 -0.00133 24 3PZ -0.00004 -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 0.00000 0.00003 -0.00009 0.00025 32 2S -0.00014 -0.00002 0.00008 -0.00040 0.00093 33 2PX -0.00005 -0.00002 -0.00004 0.00006 -0.00005 34 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 35 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 36 3S 0.00104 -0.00004 -0.00054 0.00143 -0.00417 37 3PX 0.00011 0.00009 0.00018 -0.00077 0.00116 38 3PY 0.00042 -0.00004 -0.00038 0.00028 -0.00133 39 3PZ -0.00028 -0.00015 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 41 4YY -0.00001 -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 0.00001 0.00002 0.00008 -0.00009 45 4YZ -0.00002 -0.00001 -0.00002 0.00000 0.00001 46 4 C 1S 0.00001 -0.00001 -0.00012 0.70252 -0.70189 47 2S 0.00027 0.00011 -0.00037 0.03462 -0.03559 48 2PX -0.00026 0.00001 -0.00006 -0.00042 0.00032 49 2PY -0.00014 -0.00005 -0.00013 -0.00028 -0.00007 50 2PZ 0.00022 0.00001 0.00003 0.00052 -0.00061 51 3S -0.00209 -0.00015 0.00100 -0.00728 0.01890 52 3PX 0.00109 -0.00030 -0.00084 -0.00005 0.00002 53 3PY 0.00066 0.00014 0.00051 0.00055 0.00447 54 3PZ -0.00101 0.00025 0.00071 -0.00060 0.00249 55 4XX 0.00010 -0.00001 0.00012 -0.00639 0.00611 56 4YY 0.00011 -0.00009 -0.00003 -0.00643 0.00589 57 4ZZ 0.00005 -0.00004 -0.00006 -0.00635 0.00607 58 4XY 0.00007 0.00004 -0.00004 0.00009 0.00004 59 4XZ -0.00007 0.00000 -0.00017 -0.00020 0.00020 60 4YZ -0.00006 -0.00004 -0.00001 0.00008 -0.00001 61 5 H 1S 0.00005 0.00010 0.00006 -0.00027 -0.00008 62 2S 0.00010 0.00002 0.00031 0.00163 0.00089 63 6 H 1S 0.00008 0.00008 0.00006 -0.00027 0.00008 64 2S -0.00001 0.00010 0.00031 0.00163 -0.00088 65 7 C 1S -0.00001 0.00002 -0.00001 -0.00016 -0.00014 66 2S -0.00006 0.00006 -0.00003 -0.00021 -0.00032 67 2PX 0.00002 -0.00007 0.00004 0.00009 0.00005 68 2PY 0.00000 0.00001 0.00001 0.00005 -0.00002 69 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 70 3S 0.00074 -0.00063 0.00056 0.00021 0.00042 71 3PX -0.00006 0.00008 -0.00004 -0.00015 -0.00041 72 3PY -0.00022 0.00019 0.00012 -0.00018 -0.00110 73 3PZ -0.00021 0.00026 -0.00013 -0.00010 0.00054 74 4XX -0.00004 0.00008 -0.00003 -0.00015 -0.00015 75 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 76 4ZZ -0.00001 0.00003 0.00000 -0.00014 -0.00013 77 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 78 4XZ 0.00000 0.00002 -0.00002 0.00003 0.00002 79 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00001 80 8 H 1S -0.00002 0.00004 -0.00003 0.00005 -0.00002 81 2S 0.00003 -0.00005 -0.00005 -0.00014 -0.00013 82 9 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 83 2S 0.00007 -0.00003 -0.00003 -0.00021 0.00032 84 2PX -0.00007 -0.00001 0.00004 0.00009 -0.00005 85 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00002 86 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 87 3S -0.00085 0.00047 0.00056 0.00021 -0.00042 88 3PX 0.00009 -0.00003 -0.00004 -0.00015 0.00041 89 3PY -0.00025 0.00014 -0.00012 0.00018 -0.00110 90 3PZ 0.00031 -0.00011 -0.00013 -0.00010 -0.00054 91 4XX 0.00009 -0.00001 -0.00003 -0.00015 0.00015 92 4YY 0.00005 0.00000 -0.00001 -0.00013 0.00013 93 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 94 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 95 4XZ 0.00002 0.00000 -0.00002 0.00003 -0.00002 96 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 97 10 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 98 2S -0.00006 0.00001 -0.00005 -0.00014 0.00013 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 100 2S 0.00007 0.00000 -0.00012 -0.00011 0.00006 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 102 2S -0.00003 0.00006 -0.00012 -0.00010 -0.00006 103 13 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 104 2S 0.00013 0.00000 -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 0.00000 0.00000 0.00005 0.00002 108 3S -0.00096 0.00008 0.00003 0.00021 0.00052 109 3PX 0.00046 -0.00008 -0.00022 -0.00031 0.00031 110 3PY -0.00009 0.00015 0.00017 -0.00004 0.00019 111 3PZ -0.00017 -0.00002 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 0.00004 114 4ZZ 0.00002 0.00000 -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 0.00001 0.00001 0.00002 0.00000 -0.00004 119 2S -0.00009 0.00004 0.00011 0.00031 -0.00036 120 15 H 1S 0.00007 -0.00001 -0.00002 -0.00003 0.00004 121 2S -0.00003 0.00001 0.00007 -0.00036 0.00027 122 16 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 123 2S -0.00005 0.00012 -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 0.00000 -0.00002 0.00000 0.00005 -0.00002 127 3S 0.00041 -0.00087 0.00003 0.00021 -0.00052 128 3PX -0.00024 0.00041 -0.00022 -0.00031 -0.00031 129 3PY -0.00017 0.00003 -0.00017 0.00004 0.00019 130 3PZ 0.00004 -0.00017 0.00006 -0.00029 -0.00052 131 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 132 4YY 0.00000 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 0.00000 0.00003 -0.00002 0.00002 0.00001 136 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 137 17 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 138 2S 0.00007 -0.00007 0.00011 0.00031 0.00036 139 18 H 1S -0.00003 0.00006 -0.00002 -0.00003 -0.00004 140 2S 0.00001 -0.00002 0.00007 -0.00036 -0.00027 141 19 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 142 2S 0.00021 0.00030 0.04865 -0.00053 0.00000 143 2PX 0.00015 0.00022 0.00093 0.00014 0.00000 144 2PY -0.00036 0.00025 0.00000 0.00000 -0.00006 145 2PZ -0.00004 -0.00006 -0.00040 -0.00001 0.00000 146 3S -0.00158 -0.00227 -0.01346 0.00269 0.00000 147 3PX -0.00047 -0.00067 -0.00021 0.00125 0.00000 148 3PY 0.00097 -0.00067 0.00000 0.00000 -0.00003 149 3PZ 0.00006 0.00009 0.00041 -0.00115 0.00000 150 4XX 0.00008 0.00012 -0.00874 0.00018 0.00000 151 4YY 0.00021 0.00031 -0.00875 0.00004 0.00000 152 4ZZ 0.00002 0.00002 -0.00880 -0.00009 0.00000 153 4XY -0.00016 0.00011 0.00000 0.00000 0.00004 154 4XZ -0.00003 -0.00005 -0.00006 -0.00017 0.00000 155 4YZ 0.00005 -0.00003 0.00000 0.00000 -0.00006 156 20 H 1S 0.00010 0.00014 -0.00017 -0.00001 0.00000 157 2S 0.00008 0.00011 0.00248 0.00023 0.00000 158 21 H 1S 0.00007 0.00011 -0.00010 -0.00021 0.00000 159 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 160 22 O 1S -0.17625 0.97693 -0.00006 -0.00003 -0.00013 161 2S -0.00450 0.02535 0.00005 0.00011 -0.00031 162 2PX -0.00003 0.00012 0.00010 -0.00010 -0.00007 163 2PY 0.00018 -0.00086 0.00000 -0.00004 0.00003 164 2PZ 0.00006 -0.00031 -0.00005 0.00003 0.00003 165 3S -0.00259 0.01290 0.00094 -0.00008 0.00324 166 3PX -0.00012 0.00029 -0.00058 0.00043 0.00052 167 3PY -0.00002 -0.00039 0.00045 0.00072 -0.00023 168 3PZ 0.00012 -0.00018 0.00039 0.00015 -0.00001 169 4XX 0.00146 -0.00809 -0.00014 -0.00015 -0.00034 170 4YY 0.00144 -0.00816 -0.00049 -0.00001 -0.00036 171 4ZZ 0.00151 -0.00806 0.00005 -0.00005 -0.00033 172 4XY 0.00001 -0.00003 -0.00025 0.00004 0.00016 173 4XZ 0.00001 0.00003 0.00017 0.00030 0.00037 174 4YZ 0.00000 -0.00001 0.00004 -0.00014 -0.00014 175 23 O 1S 0.97693 0.17627 -0.00006 -0.00003 0.00013 176 2S 0.02533 0.00465 0.00005 0.00011 0.00031 177 2PX 0.00013 0.00001 0.00010 -0.00010 0.00007 178 2PY 0.00087 0.00013 0.00000 0.00004 0.00003 179 2PZ -0.00031 -0.00005 -0.00005 0.00003 -0.00003 180 3S 0.01299 0.00208 0.00094 -0.00008 -0.00324 181 3PX 0.00031 -0.00001 -0.00058 0.00043 -0.00052 182 3PY 0.00036 0.00016 -0.00045 -0.00072 -0.00023 183 3PZ -0.00021 0.00005 0.00039 0.00015 0.00001 184 4XX -0.00809 -0.00146 -0.00014 -0.00015 0.00034 185 4YY -0.00815 -0.00151 -0.00049 -0.00001 0.00036 186 4ZZ -0.00808 -0.00141 0.00005 -0.00005 0.00033 187 4XY 0.00003 0.00000 0.00025 -0.00004 0.00016 188 4XZ 0.00002 0.00002 0.00017 0.00030 -0.00037 189 4YZ 0.00001 0.00000 -0.00004 0.00014 -0.00014 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 0.00001 -0.00002 -0.00020 -0.00011 0.00001 2 2S -0.00010 -0.00020 -0.00134 -0.00052 -0.00027 3 2PX -0.00011 -0.00009 -0.00016 -0.00008 -0.00007 4 2PY -0.00003 -0.00006 -0.00008 0.00005 0.00017 5 2PZ 0.00003 0.00005 -0.00009 -0.00002 -0.00020 6 3S 0.00045 0.00068 0.00981 0.00222 0.00074 7 3PX 0.00067 0.00176 0.00019 0.00036 -0.00033 8 3PY 0.00016 0.00022 -0.00199 0.00065 -0.00042 9 3PZ -0.00042 -0.00128 0.00399 0.00072 0.00096 10 4XX -0.00009 -0.00011 -0.00002 0.00000 -0.00015 11 4YY -0.00007 -0.00013 -0.00026 -0.00014 -0.00014 12 4ZZ -0.00012 -0.00011 -0.00021 -0.00010 -0.00015 13 4XY 0.00004 -0.00003 -0.00004 0.00006 -0.00003 14 4XZ 0.00006 0.00007 0.00000 0.00006 -0.00005 15 4YZ -0.00005 -0.00004 -0.00001 0.00008 0.00006 16 2 C 1S 0.10493 0.13976 0.70502 0.67713 -0.01366 17 2S 0.00511 0.00703 0.03674 0.03393 -0.00087 18 2PX -0.00010 0.00002 -0.00015 -0.00003 -0.00002 19 2PY 0.00007 -0.00006 -0.00052 -0.00012 0.00007 20 2PZ 0.00007 -0.00009 -0.00021 -0.00010 -0.00022 21 3S 0.00061 0.00023 -0.02322 -0.01230 0.00247 22 3PX 0.00118 0.00128 -0.00034 -0.00003 -0.00029 23 3PY -0.00039 -0.00038 0.00689 0.00102 -0.00054 24 3PZ -0.00130 -0.00140 -0.00021 0.00032 0.00129 25 4XX -0.00117 -0.00142 -0.00604 -0.00623 0.00008 26 4YY -0.00099 -0.00132 -0.00586 -0.00600 0.00013 27 4ZZ -0.00114 -0.00135 -0.00593 -0.00603 -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 0.10608 -0.13803 -0.67150 0.71055 -0.01377 32 2S 0.00517 -0.00695 -0.03506 0.03567 -0.00088 33 2PX -0.00010 -0.00003 0.00015 -0.00004 -0.00002 34 2PY -0.00007 -0.00006 -0.00052 0.00014 -0.00007 35 2PZ 0.00007 0.00009 0.00021 -0.00011 -0.00022 36 3S 0.00063 -0.00023 0.02260 -0.01341 0.00250 37 3PX 0.00119 -0.00127 0.00033 -0.00004 -0.00029 38 3PY 0.00040 -0.00038 0.00684 -0.00135 0.00055 39 3PZ -0.00132 0.00138 0.00023 0.00031 0.00130 40 4XX -0.00118 0.00140 0.00573 -0.00652 0.00008 41 4YY -0.00100 0.00130 0.00557 -0.00627 0.00013 42 4ZZ -0.00115 0.00133 0.00563 -0.00631 -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 0.00001 0.00002 0.00020 -0.00012 0.00001 47 2S -0.00010 0.00020 0.00131 -0.00059 -0.00027 48 2PX -0.00011 0.00009 0.00015 -0.00009 -0.00007 49 2PY 0.00004 -0.00006 -0.00008 -0.00005 -0.00017 50 2PZ 0.00003 -0.00005 0.00009 -0.00003 -0.00020 51 3S 0.00045 -0.00068 -0.00969 0.00269 0.00077 52 3PX 0.00069 -0.00175 -0.00017 0.00037 -0.00033 53 3PY -0.00016 0.00022 -0.00201 -0.00056 0.00044 54 3PZ -0.00044 0.00128 -0.00395 0.00091 0.00098 55 4XX -0.00009 0.00011 0.00002 0.00000 -0.00015 56 4YY -0.00007 0.00013 0.00025 -0.00015 -0.00014 57 4ZZ -0.00012 0.00011 0.00020 -0.00011 -0.00016 58 4XY -0.00004 -0.00003 -0.00004 -0.00006 0.00003 59 4XZ 0.00006 -0.00007 0.00000 0.00006 -0.00006 60 4YZ 0.00005 -0.00004 -0.00002 -0.00008 -0.00006 61 5 H 1S -0.00006 -0.00024 -0.00014 -0.00012 0.00007 62 2S -0.00056 -0.00085 0.00057 -0.00024 0.00049 63 6 H 1S -0.00006 0.00024 0.00014 -0.00013 0.00008 64 2S -0.00057 0.00084 -0.00058 -0.00021 0.00049 65 7 C 1S 0.00170 0.00237 0.01329 0.01307 0.69912 66 2S -0.00016 -0.00012 0.00039 0.00033 0.03476 67 2PX -0.00008 -0.00004 -0.00012 -0.00008 -0.00014 68 2PY 0.00005 -0.00007 -0.00012 -0.00009 0.00011 69 2PZ 0.00013 0.00012 -0.00003 0.00014 -0.00024 70 3S 0.00108 0.00156 0.00945 0.00286 -0.00776 71 3PX 0.00017 0.00023 0.00201 0.00037 0.00012 72 3PY 0.00017 0.00036 -0.00024 0.00050 -0.00069 73 3PZ -0.00065 -0.00122 -0.00510 -0.00126 0.00107 74 4XX -0.00012 -0.00009 -0.00014 -0.00020 -0.00668 75 4YY -0.00005 -0.00011 -0.00025 -0.00019 -0.00672 76 4ZZ -0.00008 -0.00007 -0.00019 -0.00023 -0.00656 77 4XY -0.00003 -0.00006 -0.00004 -0.00002 -0.00002 78 4XZ -0.00004 -0.00002 0.00002 0.00003 -0.00010 79 4YZ -0.00004 0.00001 0.00010 0.00016 0.00001 80 8 H 1S -0.00001 -0.00001 0.00006 -0.00008 -0.00030 81 2S 0.00027 0.00029 0.00097 0.00021 0.00136 82 9 C 1S 0.00171 -0.00234 -0.01265 0.01370 0.70445 83 2S -0.00016 0.00012 -0.00038 0.00035 0.03503 84 2PX -0.00008 0.00004 0.00011 -0.00008 -0.00014 85 2PY -0.00005 -0.00007 -0.00012 0.00009 -0.00011 86 2PZ 0.00013 -0.00012 0.00004 0.00014 -0.00024 87 3S 0.00109 -0.00155 -0.00930 0.00331 -0.00789 88 3PX 0.00017 -0.00023 -0.00199 0.00047 0.00012 89 3PY -0.00018 0.00036 -0.00027 -0.00048 0.00067 90 3PZ -0.00066 0.00121 0.00503 -0.00151 0.00109 91 4XX -0.00012 0.00009 0.00013 -0.00021 -0.00673 92 4YY -0.00005 0.00011 0.00024 -0.00020 -0.00677 93 4ZZ -0.00008 0.00007 0.00018 -0.00024 -0.00661 94 4XY 0.00003 -0.00005 -0.00004 0.00002 0.00002 95 4XZ -0.00004 0.00002 -0.00002 0.00003 -0.00010 96 4YZ 0.00004 0.00002 0.00009 -0.00016 -0.00001 97 10 H 1S -0.00001 0.00001 -0.00006 -0.00008 -0.00030 98 2S 0.00027 -0.00028 -0.00096 0.00026 0.00137 99 11 H 1S -0.00011 0.00008 0.00017 -0.00010 -0.00003 100 2S 0.00042 -0.00024 -0.00022 0.00166 0.00004 101 12 H 1S -0.00011 -0.00008 -0.00017 -0.00009 -0.00003 102 2S 0.00042 0.00025 0.00030 0.00165 0.00004 103 13 C 1S 0.69811 -0.68446 0.13633 -0.10877 0.00025 104 2S 0.03501 -0.03500 0.00756 -0.00570 -0.00017 105 2PX -0.00009 0.00014 0.00013 0.00006 -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 -0.00991 0.01794 -0.01278 0.00489 0.00051 109 3PX 0.00049 -0.00111 0.00250 -0.00113 -0.00003 110 3PY 0.00102 0.00255 -0.00160 -0.00054 -0.00004 111 3PZ -0.00032 0.00046 -0.00310 0.00107 0.00041 112 4XX -0.00634 0.00594 -0.00109 0.00083 -0.00004 113 4YY -0.00665 0.00587 -0.00101 0.00088 -0.00005 114 4ZZ -0.00634 0.00596 -0.00101 0.00078 -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 0.00011 -0.00001 118 14 H 1S -0.00012 -0.00015 0.00041 -0.00012 -0.00005 119 2S 0.00182 -0.00184 0.00030 -0.00018 -0.00015 120 15 H 1S -0.00009 -0.00026 0.00025 -0.00007 0.00001 121 2S 0.00194 -0.00209 0.00015 -0.00031 0.00023 122 16 C 1S 0.69008 0.69239 -0.14190 -0.10254 0.00025 123 2S 0.03460 0.03540 -0.00785 -0.00535 -0.00017 124 2PX -0.00008 -0.00014 -0.00013 0.00006 -0.00002 125 2PY 0.00002 -0.00006 -0.00008 -0.00001 0.00004 126 2PZ 0.00002 0.00002 0.00002 -0.00008 -0.00010 127 3S -0.00969 -0.01804 0.01301 0.00428 0.00051 128 3PX 0.00047 0.00111 -0.00255 -0.00101 -0.00003 129 3PY -0.00105 0.00253 -0.00157 0.00061 0.00004 130 3PZ -0.00031 -0.00046 0.00315 0.00092 0.00041 131 4XX -0.00627 -0.00601 0.00114 0.00078 -0.00004 132 4YY -0.00658 -0.00594 0.00106 0.00084 -0.00005 133 4ZZ -0.00627 -0.00604 0.00105 0.00073 -0.00004 134 4XY 0.00006 -0.00001 0.00015 0.00012 -0.00001 135 4XZ 0.00008 0.00010 0.00004 0.00007 -0.00006 136 4YZ -0.00004 0.00000 -0.00014 -0.00011 0.00001 137 17 H 1S -0.00012 0.00015 -0.00041 -0.00010 -0.00005 138 2S 0.00180 0.00186 -0.00030 -0.00016 -0.00015 139 18 H 1S -0.00009 0.00026 -0.00025 -0.00006 0.00001 140 2S 0.00192 0.00211 -0.00017 -0.00031 0.00023 141 19 C 1S -0.00001 0.00000 0.00000 0.00000 0.00001 142 2S -0.00007 0.00000 0.00000 0.00007 0.00000 143 2PX -0.00001 0.00000 0.00000 0.00009 -0.00003 144 2PY 0.00000 -0.00002 0.00007 0.00000 0.00000 145 2PZ 0.00004 0.00000 0.00000 0.00004 -0.00011 146 3S 0.00025 0.00000 0.00000 -0.00014 0.00050 147 3PX 0.00007 0.00000 0.00000 -0.00014 0.00051 148 3PY 0.00000 0.00010 -0.00034 0.00001 0.00000 149 3PZ -0.00023 0.00000 -0.00001 -0.00047 0.00033 150 4XX -0.00001 0.00000 0.00000 0.00006 -0.00002 151 4YY 0.00000 0.00000 0.00000 0.00001 0.00007 152 4ZZ -0.00003 0.00000 0.00000 0.00005 -0.00002 153 4XY 0.00000 0.00002 0.00001 0.00000 0.00000 154 4XZ -0.00001 0.00000 0.00000 0.00001 -0.00004 155 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 156 20 H 1S 0.00001 0.00000 0.00000 0.00004 -0.00008 157 2S 0.00010 0.00000 0.00001 0.00027 -0.00018 158 21 H 1S -0.00003 0.00000 0.00000 -0.00006 0.00002 159 2S -0.00007 0.00000 0.00000 -0.00017 0.00030 160 22 O 1S -0.00003 -0.00005 0.00011 0.00005 0.00004 161 2S -0.00012 -0.00022 0.00056 0.00025 0.00025 162 2PX -0.00001 -0.00001 0.00006 0.00002 -0.00003 163 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00003 164 2PZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 165 3S 0.00062 0.00137 -0.00367 -0.00140 -0.00143 166 3PX 0.00021 0.00035 -0.00150 -0.00043 -0.00017 167 3PY -0.00010 -0.00014 0.00052 0.00017 0.00052 168 3PZ -0.00012 -0.00028 0.00048 0.00031 0.00010 169 4XX -0.00005 -0.00010 0.00012 0.00011 0.00010 170 4YY -0.00008 -0.00015 0.00032 0.00013 0.00000 171 4ZZ -0.00007 -0.00012 0.00035 0.00019 0.00014 172 4XY -0.00004 -0.00004 0.00008 0.00002 0.00003 173 4XZ -0.00003 -0.00003 0.00004 0.00002 0.00003 174 4YZ 0.00002 0.00003 -0.00002 0.00001 0.00000 175 23 O 1S -0.00003 0.00005 -0.00011 0.00006 0.00004 176 2S -0.00013 0.00022 -0.00054 0.00028 0.00025 177 2PX -0.00001 0.00001 -0.00006 0.00002 -0.00003 178 2PY 0.00000 0.00000 -0.00001 0.00002 0.00003 179 2PZ 0.00000 -0.00001 0.00001 -0.00004 -0.00003 180 3S 0.00064 -0.00137 0.00359 -0.00157 -0.00145 181 3PX 0.00022 -0.00035 0.00147 -0.00051 -0.00017 182 3PY 0.00011 -0.00014 0.00051 -0.00019 -0.00052 183 3PZ -0.00013 0.00028 -0.00046 0.00033 0.00010 184 4XX -0.00005 0.00010 -0.00011 0.00012 0.00009 185 4YY -0.00008 0.00015 -0.00031 0.00014 0.00000 186 4ZZ -0.00007 0.00012 -0.00034 0.00021 0.00014 187 4XY 0.00004 -0.00004 0.00008 -0.00002 -0.00003 188 4XZ -0.00003 0.00003 -0.00004 0.00003 0.00003 189 4YZ -0.00002 0.00003 -0.00002 -0.00001 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 1 1 C 1S -0.00004 -0.05689 -0.04431 -0.02681 -0.12476 2 2S -0.00045 0.10583 0.08761 0.05410 0.25047 3 2PX -0.00004 -0.06058 -0.06093 0.01602 -0.01406 4 2PY -0.00002 -0.00990 0.04420 -0.01434 -0.07148 5 2PZ -0.00021 0.04380 0.04509 0.00181 -0.00959 6 3S 0.00396 0.03633 -0.01198 0.03269 0.17748 7 3PX -0.00118 0.00348 0.02172 0.00391 0.00558 8 3PY -0.00190 0.00075 0.01849 -0.00248 -0.00958 9 3PZ 0.00246 -0.00644 -0.03019 -0.00113 -0.00913 10 4XX -0.00010 0.00423 0.00654 -0.00158 -0.01042 11 4YY -0.00008 -0.00144 -0.00863 0.00141 0.00622 12 4ZZ -0.00014 -0.00125 0.00163 -0.00085 -0.00708 13 4XY -0.00005 -0.00187 -0.00594 0.00004 0.00010 14 4XZ -0.00010 -0.01133 -0.01154 0.00049 -0.00502 15 4YZ -0.00003 0.00107 0.00372 -0.00095 -0.00227 16 2 C 1S -0.01343 -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 0.01465 -0.01409 19 2PY 0.00005 -0.00066 0.00046 -0.04658 0.00964 20 2PZ -0.00010 -0.00015 -0.00041 0.01667 -0.01498 21 3S 0.00374 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 0.00116 -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 -0.00228 0.00148 31 3 C 1S 0.01333 -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 0.01463 -0.01408 34 2PY 0.00005 0.00066 0.00046 0.04658 -0.00964 35 2PZ 0.00010 -0.00015 0.00041 0.01668 -0.01499 36 3S -0.00372 0.00810 -0.02415 0.13002 -0.01718 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 0.00004 -0.05690 0.04429 -0.02681 -0.12477 47 2S 0.00045 0.10585 -0.08757 0.05410 0.25048 48 2PX 0.00004 -0.06059 0.06092 0.01601 -0.01406 49 2PY -0.00002 0.00988 0.04421 0.01434 0.07148 50 2PZ 0.00021 0.04382 -0.04508 0.00181 -0.00956 51 3S -0.00396 0.03633 0.01199 0.03268 0.17747 52 3PX 0.00118 0.00348 -0.02172 0.00392 0.00558 53 3PY -0.00190 -0.00076 0.01849 0.00248 0.00957 54 3PZ -0.00245 -0.00645 0.03019 -0.00114 -0.00914 55 4XX 0.00010 0.00423 -0.00654 -0.00158 -0.01042 56 4YY 0.00008 -0.00144 0.00863 0.00141 0.00622 57 4ZZ 0.00014 -0.00125 -0.00163 -0.00085 -0.00708 58 4XY -0.00005 0.00188 -0.00594 -0.00004 -0.00010 59 4XZ 0.00010 -0.01133 0.01154 0.00049 -0.00503 60 4YZ -0.00003 -0.00107 0.00373 0.00095 0.00227 61 5 H 1S 0.00014 0.01240 0.01389 0.01617 0.06953 62 2S 0.00108 -0.00543 -0.01044 0.00405 0.01114 63 6 H 1S -0.00014 0.01240 -0.01389 0.01617 0.06953 64 2S -0.00107 -0.00543 0.01045 0.00404 0.01113 65 7 C 1S 0.70474 -0.00162 -0.00106 -0.09183 0.02764 66 2S 0.03576 0.00205 0.00129 0.17564 -0.05299 67 2PX -0.00008 -0.00094 -0.00080 0.01146 -0.00581 68 2PY -0.00029 -0.00019 0.00087 -0.02827 0.01095 69 2PZ -0.00031 -0.00123 -0.00064 -0.05057 0.00536 70 3S -0.01696 0.00147 -0.00885 0.10902 -0.03559 71 3PX -0.00026 -0.00115 -0.00281 -0.00083 -0.00033 72 3PY 0.00338 -0.00004 0.00000 -0.00133 0.00319 73 3PZ 0.00282 0.00032 0.00615 -0.00076 0.00016 74 4XX -0.00648 0.00009 0.00023 -0.00844 0.00268 75 4YY -0.00609 -0.00009 -0.00037 0.00290 -0.00093 76 4ZZ -0.00633 -0.00015 -0.00023 0.00103 0.00080 77 4XY -0.00004 0.00003 0.00002 -0.00046 0.00030 78 4XZ -0.00013 0.00023 0.00022 -0.00449 0.00189 79 4YZ -0.00013 -0.00005 -0.00009 -0.00012 -0.00017 80 8 H 1S -0.00023 0.00030 0.00023 0.03509 -0.01342 81 2S 0.00082 0.00016 -0.00072 0.00135 -0.00330 82 9 C 1S -0.69941 -0.00162 0.00106 -0.09183 0.02765 83 2S -0.03550 0.00205 -0.00129 0.17564 -0.05302 84 2PX 0.00008 -0.00094 0.00080 0.01145 -0.00581 85 2PY -0.00029 0.00019 0.00087 0.02828 -0.01094 86 2PZ 0.00030 -0.00123 0.00064 -0.05056 0.00537 87 3S 0.01691 0.00147 0.00885 0.10903 -0.03559 88 3PX 0.00026 -0.00115 0.00281 -0.00083 -0.00033 89 3PY 0.00339 0.00003 0.00000 0.00133 -0.00318 90 3PZ -0.00281 0.00032 -0.00615 -0.00076 0.00016 91 4XX 0.00643 0.00009 -0.00023 -0.00844 0.00268 92 4YY 0.00604 -0.00009 0.00037 0.00290 -0.00093 93 4ZZ 0.00628 -0.00015 0.00023 0.00103 0.00080 94 4XY -0.00004 -0.00003 0.00002 0.00046 -0.00030 95 4XZ 0.00013 0.00023 -0.00022 -0.00449 0.00189 96 4YZ -0.00013 0.00005 -0.00009 0.00012 0.00017 97 10 H 1S 0.00023 0.00030 -0.00023 0.03509 -0.01343 98 2S -0.00081 0.00016 0.00072 0.00135 -0.00329 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 -0.00500 102 2S 0.00002 0.00152 0.00347 0.00571 -0.00021 103 13 C 1S -0.00018 -0.00040 0.00004 -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 0.01947 -0.00478 107 2PZ 0.00008 0.00003 0.00028 0.02744 -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 0.00006 0.00003 0.00006 0.04104 -0.01213 119 2S 0.00009 -0.00141 0.00301 0.00393 -0.00229 120 15 H 1S 0.00000 0.00076 -0.00135 0.03970 -0.00617 121 2S -0.00023 0.00037 -0.00023 0.00578 0.00201 122 16 C 1S 0.00018 -0.00040 -0.00005 -0.08489 0.01846 123 2S -0.00018 0.00221 0.00292 0.15996 -0.03375 124 2PX 0.00002 -0.00109 -0.00093 -0.02348 -0.00351 125 2PY -0.00003 -0.00046 0.00039 -0.01949 0.00479 126 2PZ -0.00008 0.00003 -0.00028 0.02743 -0.00888 127 3S 0.00038 -0.00405 -0.01573 0.11480 -0.03569 128 3PX 0.00003 0.00390 0.00930 -0.00065 0.00035 129 3PY -0.00019 0.00020 0.00660 -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 -0.00006 0.00003 -0.00006 0.04104 -0.01213 138 2S -0.00009 -0.00141 -0.00301 0.00393 -0.00228 139 18 H 1S 0.00000 0.00076 0.00135 0.03970 -0.00617 140 2S 0.00024 0.00037 0.00023 0.00578 0.00201 141 19 C 1S 0.00000 -0.08378 -0.00001 0.01970 0.11339 142 2S 0.00000 0.16131 0.00002 -0.04074 -0.23762 143 2PX 0.00000 0.07989 0.00000 -0.00552 0.00194 144 2PY 0.00001 -0.00002 0.12924 0.00000 0.00001 145 2PZ 0.00000 -0.03331 0.00001 0.00181 -0.01808 146 3S 0.00000 0.02817 0.00000 -0.02453 -0.16898 147 3PX 0.00000 -0.01394 0.00000 0.00166 0.01304 148 3PY -0.00014 0.00000 0.00704 0.00000 0.00000 149 3PZ 0.00000 0.00248 0.00000 0.00090 -0.00530 150 4XX 0.00000 0.00385 0.00000 0.00089 0.00638 151 4YY 0.00000 0.00729 0.00000 -0.00134 -0.00340 152 4ZZ 0.00000 -0.00722 0.00000 0.00095 0.00332 153 4XY -0.00001 0.00000 0.02357 0.00000 0.00000 154 4XZ 0.00000 -0.00742 0.00000 0.00020 -0.00307 155 4YZ -0.00003 0.00000 -0.00928 0.00000 0.00000 156 20 H 1S 0.00000 0.02480 0.00000 -0.01054 -0.07837 157 2S 0.00000 0.00199 0.00000 -0.00171 -0.01785 158 21 H 1S 0.00000 0.02520 0.00000 -0.00996 -0.06750 159 2S 0.00000 -0.00134 0.00000 -0.00091 -0.01200 160 22 O 1S 0.00001 -0.13068 -0.15226 0.00875 0.01667 161 2S 0.00011 0.28288 0.33393 -0.02046 -0.03954 162 2PX -0.00005 0.01175 0.01917 0.02293 0.13339 163 2PY 0.00003 -0.08696 -0.06065 0.00894 0.03455 164 2PZ -0.00005 -0.02446 -0.03106 -0.00870 -0.08494 165 3S -0.00136 0.28632 0.35996 -0.02063 -0.04327 166 3PX -0.00044 0.00341 0.01864 0.01058 0.06053 167 3PY 0.00022 -0.05251 -0.03654 0.00389 0.01469 168 3PZ 0.00039 -0.01120 -0.02087 -0.00436 -0.03986 169 4XX -0.00007 -0.00064 0.00054 0.00086 0.00156 170 4YY -0.00001 0.00724 -0.00070 -0.00121 -0.00572 171 4ZZ -0.00001 -0.00547 -0.00450 0.00058 0.00332 172 4XY 0.00003 0.00207 -0.00030 -0.00232 -0.01287 173 4XZ 0.00001 -0.00670 -0.00750 -0.00055 -0.00489 174 4YZ -0.00004 0.00203 0.00255 0.00086 0.00752 175 23 O 1S -0.00001 -0.13072 0.15223 0.00874 0.01667 176 2S -0.00011 0.28297 -0.33386 -0.02045 -0.03953 177 2PX 0.00005 0.01174 -0.01916 0.02293 0.13342 178 2PY 0.00003 0.08699 -0.06063 -0.00894 -0.03454 179 2PZ 0.00005 -0.02446 0.03105 -0.00870 -0.08496 180 3S 0.00135 0.28641 -0.35987 -0.02061 -0.04325 181 3PX 0.00044 0.00341 -0.01863 0.01059 0.06054 182 3PY 0.00022 0.05252 -0.03653 -0.00389 -0.01468 183 3PZ -0.00039 -0.01120 0.02087 -0.00436 -0.03987 184 4XX 0.00007 -0.00064 -0.00054 0.00086 0.00156 185 4YY 0.00001 0.00724 0.00070 -0.00121 -0.00572 186 4ZZ 0.00001 -0.00547 0.00450 0.00058 0.00332 187 4XY 0.00003 -0.00207 -0.00030 0.00232 0.01288 188 4XZ -0.00001 -0.00670 0.00750 -0.00055 -0.00489 189 4YZ -0.00004 -0.00203 0.00255 -0.00086 -0.00752 16 17 18 19 20 O O O O O Eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 1 1 C 1S 0.00173 -0.01290 -0.06745 0.08892 0.04436 2 2S -0.00363 0.02429 0.13628 -0.18377 -0.08998 3 2PX 0.00413 0.01292 0.08224 0.01907 0.01220 4 2PY 0.00113 0.01632 -0.14872 -0.12297 -0.06090 5 2PZ -0.00958 0.00039 -0.09435 0.01955 -0.00110 6 3S -0.00389 0.03254 0.12090 -0.17259 -0.10061 7 3PX 0.00273 0.00415 0.02112 -0.01073 0.00593 8 3PY -0.00055 -0.00231 -0.02742 -0.02811 -0.01112 9 3PZ -0.00227 0.00541 -0.02662 0.01790 -0.00355 10 4XX 0.00085 -0.00050 -0.01165 0.00359 0.00221 11 4YY -0.00005 -0.00106 0.00676 0.00673 0.00335 12 4ZZ -0.00072 -0.00001 -0.00618 -0.00038 -0.00093 13 4XY 0.00031 0.00114 0.00834 0.00292 0.00201 14 4XZ -0.00024 0.00031 0.00653 0.00770 0.00377 15 4YZ -0.00009 -0.00037 -0.00738 0.00401 0.00077 16 2 C 1S 0.01111 -0.12383 -0.00143 -0.02137 0.01668 17 2S -0.02088 0.24000 0.00194 0.04437 -0.03373 18 2PX 0.05209 0.01856 -0.00997 -0.01747 0.08371 19 2PY 0.01252 -0.00644 -0.00241 -0.00632 0.00171 20 2PZ -0.09373 0.01781 -0.00586 0.08379 -0.12417 21 3S -0.02239 0.20502 0.00935 0.04136 -0.03934 22 3PX 0.00829 0.00453 -0.00047 -0.00300 0.02182 23 3PY 0.00893 -0.00113 -0.00471 0.00028 0.00144 24 3PZ -0.01618 -0.00331 -0.00342 0.02818 -0.02690 25 4XX 0.00488 -0.00729 -0.00114 -0.00467 0.00497 26 4YY -0.00068 -0.00066 0.00007 0.00062 -0.00077 27 4ZZ -0.00140 -0.00084 -0.00008 0.00135 -0.00141 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 -0.00334 0.00518 31 3 C 1S 0.01111 0.12383 -0.00143 0.02140 -0.01666 32 2S -0.02087 -0.24000 0.00195 -0.04444 0.03370 33 2PX 0.05209 -0.01855 -0.00996 0.01748 -0.08369 34 2PY -0.01248 -0.00644 0.00240 -0.00626 0.00167 35 2PZ -0.09373 -0.01781 -0.00585 -0.08379 0.12418 36 3S -0.02238 -0.20502 0.00934 -0.04142 0.03931 37 3PX 0.00829 -0.00453 -0.00047 0.00300 -0.02182 38 3PY -0.00893 -0.00114 0.00471 0.00030 0.00143 39 3PZ -0.01618 0.00331 -0.00342 -0.02817 0.02691 40 4XX 0.00488 0.00730 -0.00114 0.00467 -0.00497 41 4YY -0.00068 0.00066 0.00007 -0.00062 0.00076 42 4ZZ -0.00140 0.00084 -0.00008 -0.00135 0.00141 43 4XY 0.00412 -0.00285 -0.00111 0.00090 -0.00273 44 4XZ -0.00257 0.00642 0.00095 0.00056 0.00398 45 4YZ -0.00795 -0.00210 -0.00051 -0.00334 0.00518 46 4 C 1S 0.00174 0.01292 -0.06742 -0.08894 -0.04437 47 2S -0.00364 -0.02433 0.13623 0.18379 0.09000 48 2PX 0.00413 -0.01291 0.08225 -0.01907 -0.01220 49 2PY -0.00113 0.01631 0.14877 -0.12293 -0.06089 50 2PZ -0.00958 -0.00038 -0.09432 -0.01959 0.00108 51 3S -0.00389 -0.03257 0.12085 0.17261 0.10062 52 3PX 0.00273 -0.00415 0.02112 0.01073 -0.00593 53 3PY 0.00055 -0.00231 0.02743 -0.02810 -0.01111 54 3PZ -0.00227 -0.00541 -0.02662 -0.01791 0.00354 55 4XX 0.00085 0.00051 -0.01165 -0.00359 -0.00221 56 4YY -0.00005 0.00106 0.00676 -0.00673 -0.00335 57 4ZZ -0.00072 0.00001 -0.00618 0.00038 0.00093 58 4XY -0.00031 0.00114 -0.00834 0.00292 0.00201 59 4XZ -0.00024 -0.00031 0.00654 -0.00770 -0.00377 60 4YZ 0.00009 -0.00037 0.00738 0.00401 0.00077 61 5 H 1S 0.00349 0.01586 0.05609 -0.11173 -0.04882 62 2S 0.00438 0.00904 0.01647 -0.04741 -0.01816 63 6 H 1S 0.00349 -0.01588 0.05606 0.11173 0.04883 64 2S 0.00438 -0.00904 0.01646 0.04741 0.01816 65 7 C 1S 0.10624 -0.06309 0.00400 -0.04840 0.06559 66 2S -0.20695 0.12602 -0.00653 0.09836 -0.13428 67 2PX 0.01157 0.01279 -0.00191 0.00080 0.01191 68 2PY 0.05074 0.07624 0.00059 0.06201 -0.08474 69 2PZ 0.00458 -0.05687 -0.00505 -0.01321 0.01742 70 3S -0.14962 0.07284 -0.00993 0.07469 -0.09835 71 3PX 0.00587 -0.00393 -0.00029 -0.00550 0.00892 72 3PY 0.00540 0.02419 0.00029 0.01614 -0.03216 73 3PZ -0.00675 0.00813 0.00103 0.01108 -0.01449 74 4XX 0.00960 -0.00421 0.00026 -0.00310 0.00408 75 4YY -0.00497 -0.00622 0.00001 -0.00452 0.00599 76 4ZZ 0.00307 0.00540 0.00065 0.00166 -0.00266 77 4XY 0.00112 0.00055 0.00029 -0.00065 0.00208 78 4XZ 0.00307 -0.00449 0.00056 -0.00306 0.00270 79 4YZ -0.00148 -0.00492 0.00012 -0.00013 0.00035 80 8 H 1S -0.06029 0.03698 -0.00391 0.04623 -0.06528 81 2S -0.01166 0.00208 -0.00250 0.01542 -0.02001 82 9 C 1S 0.10624 0.06310 0.00400 0.04838 -0.06560 83 2S -0.20695 -0.12603 -0.00652 -0.09831 0.13429 84 2PX 0.01159 -0.01281 -0.00191 -0.00083 -0.01188 85 2PY -0.05074 0.07622 -0.00060 0.06206 -0.08473 86 2PZ 0.00456 0.05689 -0.00505 0.01326 -0.01743 87 3S -0.14962 -0.07285 -0.00992 -0.07466 0.09836 88 3PX 0.00587 0.00393 -0.00029 0.00549 -0.00891 89 3PY -0.00539 0.02419 -0.00029 0.01616 -0.03216 90 3PZ -0.00676 -0.00813 0.00102 -0.01107 0.01448 91 4XX 0.00960 0.00421 0.00026 0.00310 -0.00408 92 4YY -0.00497 0.00622 0.00001 0.00452 -0.00599 93 4ZZ 0.00307 -0.00540 0.00065 -0.00166 0.00266 94 4XY -0.00112 0.00055 -0.00029 -0.00066 0.00208 95 4XZ 0.00307 0.00449 0.00056 0.00306 -0.00270 96 4YZ 0.00148 -0.00491 -0.00012 -0.00013 0.00035 97 10 H 1S -0.06029 -0.03698 -0.00390 -0.04621 0.06528 98 2S -0.01165 -0.00209 -0.00250 -0.01541 0.02001 99 11 H 1S -0.00368 -0.07761 0.00070 -0.01220 0.01481 100 2S -0.00328 -0.01835 -0.00130 -0.00153 0.00672 101 12 H 1S -0.00368 0.07761 0.00070 0.01216 -0.01483 102 2S -0.00328 0.01834 -0.00130 0.00152 -0.00673 103 13 C 1S -0.11055 0.06889 0.01225 -0.03314 0.09310 104 2S 0.21313 -0.13378 -0.02382 0.06841 -0.18827 105 2PX 0.01340 0.02893 -0.01597 0.00114 -0.01619 106 2PY 0.03718 0.06703 -0.00486 -0.03385 0.09447 107 2PZ -0.01862 -0.03267 -0.00232 -0.01850 0.01668 108 3S 0.18638 -0.10958 -0.02840 0.05835 -0.18515 109 3PX 0.00303 0.00106 -0.00733 0.00235 -0.00800 110 3PY 0.00610 0.01619 0.00043 -0.01285 0.03923 111 3PZ -0.00680 -0.00447 -0.00204 -0.00839 0.01287 112 4XX -0.00239 -0.00240 0.00072 0.00101 -0.00229 113 4YY 0.00371 0.00769 -0.00059 -0.00372 0.01033 114 4ZZ -0.00301 -0.00347 0.00014 0.00022 -0.00214 115 4XY -0.00093 -0.00242 0.00011 -0.00031 0.00186 116 4XZ 0.00305 0.00336 -0.00019 0.00215 -0.00334 117 4YZ 0.00125 0.00256 -0.00009 0.00180 -0.00215 118 14 H 1S 0.06862 -0.04510 -0.01415 0.02869 -0.08876 119 2S 0.01635 -0.00859 -0.00340 0.01101 -0.03294 120 15 H 1S 0.07127 -0.04460 -0.00441 0.04042 -0.09039 121 2S 0.01671 -0.01068 0.00244 0.01907 -0.03189 122 16 C 1S -0.11054 -0.06889 0.01226 0.03313 -0.09311 123 2S 0.21311 0.13379 -0.02383 -0.06838 0.18829 124 2PX 0.01341 -0.02895 -0.01597 -0.00111 0.01619 125 2PY -0.03717 0.06701 0.00485 -0.03388 0.09446 126 2PZ -0.01863 0.03269 -0.00232 0.01847 -0.01665 127 3S 0.18637 0.10958 -0.02841 -0.05832 0.18516 128 3PX 0.00303 -0.00106 -0.00732 -0.00234 0.00800 129 3PY -0.00610 0.01619 -0.00043 -0.01286 0.03924 130 3PZ -0.00681 0.00447 -0.00204 0.00838 -0.01286 131 4XX -0.00239 0.00240 0.00072 -0.00102 0.00229 132 4YY 0.00372 -0.00769 -0.00059 0.00372 -0.01033 133 4ZZ -0.00301 0.00347 0.00014 -0.00022 0.00214 134 4XY 0.00093 -0.00241 -0.00011 -0.00031 0.00187 135 4XZ 0.00305 -0.00336 -0.00019 -0.00215 0.00334 136 4YZ -0.00125 0.00256 0.00009 0.00180 -0.00216 137 17 H 1S 0.06861 0.04510 -0.01416 -0.02868 0.08877 138 2S 0.01635 0.00859 -0.00340 -0.01100 0.03294 139 18 H 1S 0.07127 0.04460 -0.00442 -0.04041 0.09040 140 2S 0.01671 0.01068 0.00244 -0.01907 0.03189 141 19 C 1S -0.00900 -0.00001 -0.12549 -0.00002 -0.00001 142 2S 0.01867 0.00002 0.26473 0.00004 0.00002 143 2PX -0.00190 0.00000 -0.08971 -0.00003 -0.00002 144 2PY 0.00000 -0.02033 -0.00003 0.19118 0.10763 145 2PZ -0.00114 0.00000 0.02934 0.00002 0.00001 146 3S 0.01546 0.00002 0.24902 0.00004 0.00002 147 3PX -0.00179 0.00000 -0.03687 -0.00001 -0.00001 148 3PY 0.00000 -0.00352 -0.00001 0.05009 0.02912 149 3PZ -0.00125 0.00000 0.00547 0.00000 0.00000 150 4XX -0.00069 0.00000 -0.00319 0.00000 0.00000 151 4YY 0.00018 0.00000 -0.01318 0.00000 0.00000 152 4ZZ -0.00018 0.00000 0.00618 0.00000 0.00000 153 4XY 0.00000 -0.00231 0.00000 0.01686 0.00933 154 4XZ -0.00006 0.00000 0.00309 0.00000 0.00000 155 4YZ 0.00000 0.00097 0.00000 -0.00347 -0.00232 156 20 H 1S 0.00563 0.00001 0.11789 0.00002 0.00001 157 2S 0.00069 0.00000 0.03918 0.00001 0.00000 158 21 H 1S 0.00636 0.00001 0.11736 0.00002 0.00001 159 2S 0.00074 0.00000 0.03372 0.00001 0.00000 160 22 O 1S -0.00040 0.00740 0.06977 -0.02373 -0.01372 161 2S 0.00086 -0.01624 -0.16286 0.05606 0.03035 162 2PX -0.01219 0.01776 -0.10116 -0.18333 -0.10600 163 2PY -0.00340 0.00706 -0.08531 -0.05093 -0.02922 164 2PZ 0.00148 -0.00513 0.04049 0.12346 0.06112 165 3S 0.00177 -0.02375 -0.21439 0.06885 0.04977 166 3PX -0.00513 0.00620 -0.04070 -0.08585 -0.04669 167 3PY -0.00171 0.00426 -0.04646 -0.02033 -0.01398 168 3PZ -0.00045 -0.00186 0.01496 0.06023 0.02592 169 4XX -0.00036 0.00108 0.00066 -0.00275 -0.00226 170 4YY 0.00037 -0.00002 0.00964 0.00355 0.00123 171 4ZZ -0.00016 0.00088 -0.00013 -0.00464 -0.00290 172 4XY 0.00100 -0.00056 0.00458 0.00760 0.00411 173 4XZ -0.00018 -0.00028 -0.00005 0.00575 0.00240 174 4YZ -0.00006 0.00012 0.00057 -0.00443 -0.00203 175 23 O 1S -0.00040 -0.00740 0.06976 0.02374 0.01373 176 2S 0.00086 0.01624 -0.16285 -0.05610 -0.03037 177 2PX -0.01219 -0.01778 -0.10123 0.18331 0.10599 178 2PY 0.00340 0.00707 0.08532 -0.05089 -0.02919 179 2PZ 0.00148 0.00515 0.04054 -0.12347 -0.06114 180 3S 0.00176 0.02375 -0.21438 -0.06891 -0.04980 181 3PX -0.00513 -0.00622 -0.04073 0.08584 0.04668 182 3PY 0.00171 0.00426 0.04647 -0.02031 -0.01397 183 3PZ -0.00044 0.00187 0.01499 -0.06024 -0.02593 184 4XX -0.00036 -0.00108 0.00066 0.00274 0.00226 185 4YY 0.00037 0.00002 0.00964 -0.00355 -0.00123 186 4ZZ -0.00016 -0.00088 -0.00013 0.00464 0.00290 187 4XY -0.00100 -0.00056 -0.00459 0.00760 0.00411 188 4XZ -0.00018 0.00028 -0.00005 -0.00575 -0.00240 189 4YZ 0.00006 0.00012 -0.00057 -0.00443 -0.00204 21 22 23 24 25 O O O O O Eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 1 1 C 1S 0.00883 -0.00677 -0.00868 -0.00119 0.00726 2 2S -0.01989 0.01227 0.01789 0.00211 -0.01255 3 2PX 0.02566 0.05775 0.10458 0.03585 -0.06158 4 2PY 0.04655 0.21742 -0.01417 0.03979 -0.01433 5 2PZ 0.00649 -0.13482 0.04028 -0.00949 0.05793 6 3S -0.00696 0.03719 0.02142 0.00965 -0.02716 7 3PX 0.00770 0.01421 0.04870 0.01173 -0.01897 8 3PY 0.01443 0.06585 -0.00112 0.01151 -0.00623 9 3PZ 0.00648 -0.04205 0.02316 -0.00169 0.00900 10 4XX 0.00114 -0.00186 -0.01050 -0.00125 0.00206 11 4YY -0.00083 0.00059 0.00177 -0.00001 -0.00143 12 4ZZ 0.00139 0.00465 0.00661 0.00176 -0.00026 13 4XY -0.00099 -0.00714 -0.00139 -0.00409 -0.00666 14 4XZ 0.00105 0.00106 -0.00003 0.00121 -0.00358 15 4YZ 0.00077 0.00165 -0.00161 -0.00003 0.00633 16 2 C 1S -0.10191 0.01258 0.00927 0.00854 0.05985 17 2S 0.20614 -0.02571 -0.01812 -0.01989 -0.12489 18 2PX -0.00490 -0.01668 -0.03680 0.02443 0.01425 19 2PY 0.07417 0.02936 0.01540 -0.20212 -0.11460 20 2PZ -0.00521 -0.01583 -0.02814 0.00681 0.07699 21 3S 0.19024 -0.02821 -0.02649 -0.02167 -0.13289 22 3PX -0.00391 -0.01203 -0.01483 0.00524 0.00406 23 3PY 0.03168 0.01518 0.01013 -0.08185 -0.04979 24 3PZ -0.01128 -0.00518 -0.00890 -0.00108 0.04248 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 -0.00196 -0.00131 31 3 C 1S -0.10190 0.01259 0.00928 0.00853 -0.05985 32 2S 0.20613 -0.02572 -0.01814 -0.01988 0.12489 33 2PX -0.00489 -0.01667 -0.03679 0.02438 -0.01419 34 2PY -0.07417 -0.02935 -0.01539 0.20213 -0.11461 35 2PZ -0.00524 -0.01583 -0.02811 0.00686 -0.07699 36 3S 0.19022 -0.02821 -0.02649 -0.02167 0.13287 37 3PX -0.00390 -0.01202 -0.01483 0.00523 -0.00404 38 3PY -0.03168 -0.01517 -0.01012 0.08184 -0.04979 39 3PZ -0.01129 -0.00517 -0.00889 -0.00106 -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 -0.00057 -0.00018 -0.00157 0.00197 -0.00130 46 4 C 1S 0.00879 -0.00678 -0.00868 -0.00119 -0.00727 47 2S -0.01981 0.01227 0.01790 0.00210 0.01258 48 2PX 0.02564 0.05775 0.10459 0.03586 0.06160 49 2PY -0.04661 -0.21741 0.01416 -0.03978 -0.01432 50 2PZ 0.00647 -0.13487 0.04028 -0.00950 -0.05801 51 3S -0.00689 0.03721 0.02140 0.00965 0.02719 52 3PX 0.00770 0.01421 0.04870 0.01173 0.01897 53 3PY -0.01444 -0.06584 0.00110 -0.01151 -0.00623 54 3PZ 0.00646 -0.04206 0.02315 -0.00169 -0.00903 55 4XX 0.00114 -0.00186 -0.01051 -0.00125 -0.00207 56 4YY -0.00083 0.00060 0.00177 -0.00001 0.00143 57 4ZZ 0.00139 0.00465 0.00661 0.00176 0.00026 58 4XY 0.00099 0.00713 0.00139 0.00408 -0.00666 59 4XZ 0.00104 0.00106 -0.00002 0.00121 0.00357 60 4YZ -0.00077 -0.00165 0.00161 0.00003 0.00633 61 5 H 1S 0.00731 0.12868 0.00787 0.01868 -0.05126 62 2S 0.00509 0.08379 0.00862 0.00894 -0.04018 63 6 H 1S 0.00736 0.12869 0.00787 0.01869 0.05130 64 2S 0.00511 0.08380 0.00861 0.00894 0.04021 65 7 C 1S 0.05845 -0.01090 0.00235 0.00660 -0.06596 66 2S -0.11865 0.02267 -0.00933 -0.01362 0.13624 67 2PX 0.03660 -0.02236 -0.04200 0.07604 -0.03238 68 2PY 0.13442 -0.00831 0.00190 -0.11880 0.07721 69 2PZ -0.11859 0.05575 0.02882 -0.16567 0.08022 70 3S -0.10307 0.02503 0.00651 -0.02697 0.13748 71 3PX 0.01229 -0.00563 -0.02136 0.02401 -0.01681 72 3PY 0.03057 -0.00052 -0.00086 -0.03597 0.02318 73 3PZ -0.03833 0.01641 0.00092 -0.05351 0.04404 74 4XX 0.00366 -0.00084 0.00057 -0.00135 -0.00217 75 4YY -0.00402 0.00138 -0.00071 -0.00242 -0.00884 76 4ZZ 0.00655 -0.00074 0.00002 -0.00106 0.00152 77 4XY 0.00205 -0.00071 0.00017 0.00033 -0.00428 78 4XZ 0.00165 -0.00084 0.00177 0.00235 -0.00539 79 4YZ -0.00623 0.00036 0.00056 0.00215 0.01050 80 8 H 1S -0.06479 0.03301 0.01757 -0.11823 0.12808 81 2S -0.02650 0.02055 0.01786 -0.07923 0.07733 82 9 C 1S 0.05846 -0.01090 0.00234 0.00660 0.06596 83 2S -0.11866 0.02268 -0.00930 -0.01362 -0.13624 84 2PX 0.03664 -0.02237 -0.04200 0.07600 0.03237 85 2PY -0.13437 0.00829 -0.00194 0.11886 0.07721 86 2PZ -0.11862 0.05576 0.02883 -0.16564 -0.08019 87 3S -0.10308 0.02505 0.00653 -0.02695 -0.13748 88 3PX 0.01230 -0.00563 -0.02137 0.02400 0.01681 89 3PY -0.03055 0.00051 0.00085 0.03600 0.02319 90 3PZ -0.03834 0.01641 0.00093 -0.05351 -0.04403 91 4XX 0.00366 -0.00084 0.00057 -0.00135 0.00217 92 4YY -0.00402 0.00138 -0.00071 -0.00242 0.00884 93 4ZZ 0.00655 -0.00074 0.00002 -0.00106 -0.00152 94 4XY -0.00205 0.00071 -0.00017 -0.00033 -0.00428 95 4XZ 0.00165 -0.00084 0.00177 0.00235 0.00539 96 4YZ 0.00623 -0.00037 -0.00056 -0.00215 0.01051 97 10 H 1S -0.06479 0.03302 0.01759 -0.11823 -0.12807 98 2S -0.02651 0.02056 0.01787 -0.07923 -0.07732 99 11 H 1S 0.11594 0.00613 0.00309 -0.11394 0.12718 100 2S 0.05033 0.00712 0.00335 -0.06907 0.07882 101 12 H 1S 0.11594 0.00614 0.00311 -0.11394 -0.12717 102 2S 0.05033 0.00714 0.00336 -0.06906 -0.07881 103 13 C 1S 0.04070 -0.00055 -0.00047 0.00253 0.04568 104 2S -0.08231 0.00017 0.00106 -0.00467 -0.09251 105 2PX -0.08041 -0.00160 -0.02410 -0.06517 -0.09586 106 2PY -0.07817 -0.00868 -0.00007 0.09210 0.03426 107 2PZ 0.07204 -0.04597 -0.05561 0.09589 0.05658 108 3S -0.08200 0.00458 0.00443 -0.01096 -0.12495 109 3PX -0.02709 -0.00453 -0.01235 -0.02439 -0.04121 110 3PY -0.02369 -0.00287 -0.00032 0.03839 0.01620 111 3PZ 0.02413 -0.01340 -0.02144 0.03972 0.02438 112 4XX 0.00245 -0.00037 -0.00036 -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 -0.00581 117 4YZ -0.00370 0.00018 0.00057 0.00210 -0.00562 118 14 H 1S -0.04629 -0.00434 -0.01777 -0.03888 -0.08952 119 2S -0.02120 -0.00130 -0.01085 -0.02752 -0.05309 120 15 H 1S -0.04273 0.02717 0.03109 -0.06037 -0.06688 121 2S -0.02045 0.02295 0.02214 -0.03979 -0.03629 122 16 C 1S 0.04070 -0.00054 -0.00047 0.00253 -0.04567 123 2S -0.08231 0.00015 0.00105 -0.00468 0.09251 124 2PX -0.08043 -0.00161 -0.02410 -0.06515 0.09596 125 2PY 0.07813 0.00869 0.00008 -0.09214 0.03432 126 2PZ 0.07206 -0.04596 -0.05561 0.09586 -0.05647 127 3S -0.08200 0.00457 0.00442 -0.01096 0.12495 128 3PX -0.02709 -0.00454 -0.01236 -0.02438 0.04124 129 3PY 0.02368 0.00287 0.00033 -0.03841 0.01622 130 3PZ 0.02414 -0.01339 -0.02144 0.03971 -0.02433 131 4XX 0.00245 -0.00037 -0.00037 -0.00148 0.00161 132 4YY -0.00227 -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 -0.04628 -0.00436 -0.01779 -0.03887 0.08958 138 2S -0.02120 -0.00131 -0.01085 -0.02752 0.05313 139 18 H 1S -0.04273 0.02716 0.03108 -0.06039 0.06684 140 2S -0.02046 0.02294 0.02214 -0.03980 0.03626 141 19 C 1S -0.00169 -0.00800 0.00615 0.00293 0.00001 142 2S 0.00472 0.01626 -0.01167 -0.00569 -0.00001 143 2PX -0.01516 -0.20376 0.11768 -0.04149 0.00003 144 2PY 0.00004 -0.00001 0.00000 -0.00001 -0.09020 145 2PZ 0.01694 0.04307 0.34133 0.05992 0.00005 146 3S 0.00453 0.03589 -0.02013 -0.00545 -0.00002 147 3PX -0.00584 -0.06428 0.04603 -0.01729 0.00001 148 3PY 0.00001 -0.00001 0.00000 -0.00001 -0.03621 149 3PZ 0.00686 0.01506 0.14603 0.02876 0.00002 150 4XX -0.00153 -0.01013 -0.00514 -0.00337 0.00000 151 4YY 0.00064 -0.00082 0.00161 0.00071 0.00000 152 4ZZ 0.00033 0.00857 0.00266 0.00255 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 -0.00457 154 4XZ 0.00154 0.01017 -0.00345 0.00243 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00103 156 20 H 1S 0.00990 0.05253 0.14692 0.03198 0.00002 157 2S 0.00325 0.03539 0.09049 0.01698 0.00002 158 21 H 1S 0.00258 0.07566 -0.15169 -0.00263 -0.00003 159 2S 0.00192 0.05463 -0.09213 0.00218 -0.00002 160 22 O 1S -0.00714 -0.03099 -0.01200 -0.01354 -0.00507 161 2S 0.01761 0.07134 0.02253 0.03028 0.01044 162 2PX -0.00056 -0.02472 0.07656 0.00504 0.09814 163 2PY 0.02707 0.20562 0.02751 0.06723 0.01476 164 2PZ 0.01274 -0.03920 0.21113 0.02042 -0.04797 165 3S 0.01962 0.10268 0.05783 0.05109 0.02824 166 3PX -0.00320 -0.02180 0.04779 -0.00030 0.05226 167 3PY 0.01600 0.12145 0.01152 0.03847 0.00481 168 3PZ 0.00773 -0.01899 0.11914 0.01127 -0.02383 169 4XX 0.00184 0.00787 0.00095 0.00238 -0.00099 170 4YY -0.00183 -0.01783 -0.00217 -0.00563 -0.00138 171 4ZZ 0.00041 0.00773 -0.00410 0.00093 -0.00028 172 4XY 0.00171 0.00926 -0.00574 0.00109 -0.00433 173 4XZ -0.00005 -0.00312 -0.00350 -0.00141 -0.00056 174 4YZ -0.00200 -0.00441 -0.01509 -0.00349 0.00187 175 23 O 1S -0.00714 -0.03099 -0.01200 -0.01354 0.00506 176 2S 0.01759 0.07135 0.02254 0.03028 -0.01041 177 2PX -0.00048 -0.02474 0.07661 0.00503 -0.09815 178 2PY -0.02709 -0.20564 -0.02755 -0.06725 0.01471 179 2PZ 0.01267 -0.03923 0.21115 0.02044 0.04803 180 3S 0.01960 0.10268 0.05786 0.05109 -0.02820 181 3PX -0.00316 -0.02181 0.04782 -0.00031 -0.05226 182 3PY -0.01601 -0.12146 -0.01154 -0.03848 0.00479 183 3PZ 0.00769 -0.01901 0.11916 0.01127 0.02386 184 4XX 0.00185 0.00787 0.00095 0.00238 0.00099 185 4YY -0.00183 -0.01783 -0.00218 -0.00564 0.00138 186 4ZZ 0.00042 0.00773 -0.00410 0.00093 0.00028 187 4XY -0.00171 -0.00926 0.00574 -0.00109 -0.00433 188 4XZ -0.00006 -0.00312 -0.00350 -0.00141 0.00055 189 4YZ 0.00200 0.00441 0.01510 0.00349 0.00187 26 27 28 29 30 O O O O O Eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 1 1 C 1S -0.01980 0.03905 0.00118 0.00036 0.01173 2 2S 0.04498 -0.07667 -0.00589 -0.00408 -0.01812 3 2PX -0.06110 -0.11940 0.07456 0.03510 0.00406 4 2PY 0.00039 -0.06448 -0.00050 -0.01628 -0.00905 5 2PZ 0.05018 0.19267 -0.20316 -0.02439 0.02228 6 3S 0.05338 -0.13096 -0.00417 0.00474 -0.08514 7 3PX -0.02731 -0.03244 0.01627 0.01110 0.00798 8 3PY 0.00924 0.00143 -0.00218 -0.00685 0.02887 9 3PZ 0.01705 0.05473 -0.07790 -0.00588 0.00031 10 4XX -0.00564 0.00750 -0.00366 -0.00229 -0.00063 11 4YY 0.00143 -0.00156 0.00209 0.00056 0.00203 12 4ZZ -0.00053 -0.00159 0.00342 0.00105 0.00098 13 4XY -0.00288 -0.01268 0.00595 -0.00017 0.00031 14 4XZ -0.00215 -0.00508 0.00268 0.00240 0.00030 15 4YZ 0.00245 0.02117 -0.00409 -0.00022 0.00355 16 2 C 1S 0.00340 -0.02704 -0.00008 0.00108 0.02666 17 2S -0.00578 0.05462 0.00165 -0.00169 -0.06290 18 2PX 0.02751 0.02383 0.05383 -0.14845 -0.07354 19 2PY 0.02370 0.03902 0.01062 -0.03119 0.26786 20 2PZ 0.07849 -0.01308 0.02385 0.23025 -0.06604 21 3S -0.01481 0.07821 -0.00698 -0.01375 -0.08739 22 3PX 0.01387 0.00673 0.02308 -0.05359 -0.02931 23 3PY 0.01521 0.00842 0.01336 -0.00548 0.07494 24 3PZ 0.03215 0.00707 0.01204 0.07457 -0.03259 25 4XX 0.00549 -0.00123 0.00108 -0.00397 -0.00213 26 4YY -0.00120 0.00413 -0.00074 -0.00235 0.01220 27 4ZZ -0.00333 -0.00633 -0.00121 0.00492 -0.00201 28 4XY -0.00146 -0.00121 -0.00204 0.00381 0.00061 29 4XZ 0.00089 -0.00059 0.00109 0.00210 0.00072 30 4YZ -0.00202 -0.00009 -0.00107 -0.00380 0.00285 31 3 C 1S 0.00336 0.02705 -0.00008 0.00108 -0.02666 32 2S -0.00569 -0.05464 0.00164 -0.00167 0.06291 33 2PX 0.02761 -0.02376 0.05385 -0.14842 0.07350 34 2PY -0.02375 0.03895 -0.01059 0.03112 0.26786 35 2PZ 0.07847 0.01333 0.02385 0.23029 0.06605 36 3S -0.01467 -0.07824 -0.00699 -0.01372 0.08741 37 3PX 0.01390 -0.00669 0.02309 -0.05358 0.02930 38 3PY -0.01521 0.00837 -0.01334 0.00546 0.07494 39 3PZ 0.03218 -0.00696 0.01205 0.07458 0.03259 40 4XX 0.00548 0.00124 0.00108 -0.00396 0.00213 41 4YY -0.00119 -0.00413 -0.00074 -0.00235 -0.01220 42 4ZZ -0.00334 0.00632 -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 -0.00008 0.00107 0.00380 0.00285 46 4 C 1S -0.01970 -0.03910 0.00121 0.00036 -0.01173 47 2S 0.04479 0.07678 -0.00594 -0.00409 0.01812 48 2PX -0.06139 0.11931 0.07445 0.03508 -0.00408 49 2PY -0.00024 -0.06444 0.00058 0.01629 -0.00911 50 2PZ 0.05066 -0.19270 -0.20298 -0.02437 -0.02229 51 3S 0.05302 0.13109 -0.00426 0.00473 0.08513 52 3PX -0.02739 0.03238 0.01624 0.01110 -0.00799 53 3PY -0.00925 0.00142 0.00220 0.00684 0.02885 54 3PZ 0.01718 -0.05474 -0.07785 -0.00588 -0.00030 55 4XX -0.00563 -0.00751 -0.00365 -0.00229 0.00063 56 4YY 0.00143 0.00156 0.00209 0.00056 -0.00204 57 4ZZ -0.00053 0.00159 0.00341 0.00105 -0.00098 58 4XY 0.00292 -0.01268 -0.00594 0.00017 0.00031 59 4XZ -0.00216 0.00508 0.00267 0.00240 -0.00031 60 4YZ -0.00250 0.02116 0.00407 0.00022 0.00355 61 5 H 1S -0.01742 -0.17740 0.09707 0.00889 -0.02031 62 2S -0.02809 -0.13972 0.07210 0.00583 -0.01264 63 6 H 1S -0.01787 0.17742 0.09691 0.00887 0.02033 64 2S -0.02845 0.13970 0.07197 0.00581 0.01266 65 7 C 1S 0.00261 0.02760 -0.00239 -0.00474 0.00868 66 2S -0.00828 -0.05881 0.00484 0.00977 -0.02299 67 2PX 0.02550 0.02545 0.03924 0.00429 -0.08808 68 2PY 0.06129 -0.03358 0.00966 0.19373 0.01379 69 2PZ -0.00833 -0.04838 0.01799 -0.17663 0.17989 70 3S -0.00198 -0.06823 0.00679 0.01263 -0.02900 71 3PX 0.01168 0.00266 0.02087 -0.00359 -0.02638 72 3PY 0.01741 -0.01950 0.00210 0.07023 0.03521 73 3PZ -0.00440 -0.01266 0.00707 -0.06669 0.03026 74 4XX 0.00169 0.00125 0.00048 -0.00202 0.00013 75 4YY -0.00107 0.00304 0.00031 -0.00312 0.00825 76 4ZZ -0.00046 -0.00162 -0.00092 0.00348 -0.00319 77 4XY -0.00028 0.00282 -0.00068 0.00043 -0.00635 78 4XZ -0.00142 0.00227 -0.00273 0.00258 0.00098 79 4YZ -0.00131 -0.00534 -0.00071 -0.00129 0.01036 80 8 H 1S 0.00461 -0.06594 0.00441 -0.02097 0.10617 81 2S 0.00670 -0.04508 0.00461 -0.02016 0.10361 82 9 C 1S 0.00266 -0.02759 -0.00239 -0.00473 -0.00868 83 2S -0.00837 0.05879 0.00484 0.00976 0.02299 84 2PX 0.02557 -0.02535 0.03925 0.00437 0.08807 85 2PY -0.06123 -0.03378 -0.00965 -0.19368 0.01388 86 2PZ -0.00842 0.04834 0.01798 -0.17673 -0.17985 87 3S -0.00209 0.06823 0.00679 0.01261 0.02900 88 3PX 0.01169 -0.00261 0.02086 -0.00357 0.02637 89 3PY -0.01736 -0.01955 -0.00209 -0.07021 0.03523 90 3PZ -0.00442 0.01265 0.00707 -0.06671 -0.03023 91 4XX 0.00169 -0.00125 0.00048 -0.00201 -0.00013 92 4YY -0.00107 -0.00304 0.00031 -0.00312 -0.00826 93 4ZZ -0.00047 0.00162 -0.00092 0.00348 0.00319 94 4XY 0.00028 0.00283 0.00068 -0.00043 -0.00635 95 4XZ -0.00142 -0.00227 -0.00273 0.00258 -0.00099 96 4YZ 0.00132 -0.00533 0.00071 0.00130 0.01035 97 10 H 1S 0.00451 0.06595 0.00441 -0.02101 -0.10616 98 2S 0.00663 0.04510 0.00461 -0.02020 -0.10360 99 11 H 1S 0.00529 -0.04742 0.00169 -0.01723 -0.14877 100 2S 0.00400 -0.03228 -0.00270 -0.01649 -0.15130 101 12 H 1S 0.00523 0.04744 0.00171 -0.01722 0.14877 102 2S 0.00396 0.03229 -0.00269 -0.01647 0.15130 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 0.20970 0.00681 0.09197 0.11207 -0.02584 106 2PY 0.00034 -0.00188 -0.02192 0.13300 0.01530 107 2PZ 0.13923 -0.05249 0.10838 -0.16388 0.14479 108 3S 0.00479 0.02627 -0.00947 -0.02053 0.06318 109 3PX 0.09158 -0.00705 0.03534 0.04793 -0.00821 110 3PY -0.00056 0.00938 -0.00668 0.06659 0.03969 111 3PZ 0.06148 -0.01877 0.05196 -0.07194 0.06740 112 4XX 0.00866 -0.00045 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 -0.00106 -0.00049 -0.00198 -0.00143 116 4XZ 0.00239 0.00245 0.00065 0.00408 -0.00623 117 4YZ -0.00201 0.00436 -0.00163 0.00189 -0.00696 118 14 H 1S 0.13167 0.00354 0.06576 0.00964 0.01167 119 2S 0.09847 0.00546 0.05393 0.01198 0.00671 120 15 H 1S -0.09807 0.04048 -0.06515 0.05050 -0.07715 121 2S -0.07766 0.03783 -0.04258 0.04869 -0.06554 122 16 C 1S -0.00079 0.00722 0.00409 0.00367 0.00875 123 2S 0.00132 -0.01264 -0.00955 -0.00881 -0.01489 124 2PX 0.20967 -0.00623 0.09192 0.11210 0.02583 125 2PY -0.00037 -0.00190 0.02188 -0.13292 0.01533 126 2PZ 0.13914 0.05288 0.10838 -0.16395 -0.14474 127 3S 0.00480 -0.02626 -0.00950 -0.02054 -0.06317 128 3PX 0.09154 0.00730 0.03531 0.04794 0.00820 129 3PY 0.00052 0.00938 0.00665 -0.06654 0.03970 130 3PZ 0.06145 0.01896 0.05196 -0.07197 -0.06736 131 4XX 0.00866 0.00048 0.00514 -0.00223 -0.00291 132 4YY 0.00004 0.00202 -0.00104 0.00154 0.00511 133 4ZZ -0.00719 -0.00100 -0.00403 0.00299 -0.00020 134 4XY 0.00157 -0.00105 0.00049 0.00198 -0.00143 135 4XZ 0.00240 -0.00244 0.00065 0.00408 0.00623 136 4YZ 0.00201 0.00437 0.00163 -0.00189 -0.00696 137 17 H 1S 0.13164 -0.00317 0.06573 0.00961 -0.01170 138 2S 0.09846 -0.00517 0.05391 0.01196 -0.00673 139 18 H 1S -0.09798 -0.04075 -0.06515 0.05053 0.07713 140 2S -0.07757 -0.03804 -0.04257 0.04872 0.06553 141 19 C 1S -0.01425 0.00000 0.02213 0.00482 -0.00001 142 2S 0.02958 0.00001 -0.04355 -0.01006 0.00001 143 2PX -0.14655 -0.00005 0.26764 0.01854 0.00002 144 2PY 0.00023 -0.19256 0.00010 0.00001 -0.03018 145 2PZ 0.16280 0.00016 -0.02319 -0.04745 0.00000 146 3S 0.03607 0.00001 -0.06235 -0.01053 0.00001 147 3PX -0.05679 -0.00002 0.09988 0.00633 0.00001 148 3PY 0.00010 -0.08481 0.00005 0.00001 -0.00597 149 3PZ 0.06678 0.00007 -0.00882 -0.01646 0.00000 150 4XX 0.00217 0.00000 -0.01173 -0.00167 0.00000 151 4YY -0.01759 -0.00001 0.02779 0.00656 0.00000 152 4ZZ 0.01538 0.00001 -0.01589 -0.00455 0.00000 153 4XY 0.00001 -0.00857 0.00000 0.00000 -0.00155 154 4XZ 0.00031 0.00000 -0.00579 0.00232 0.00000 155 4YZ -0.00001 0.00422 0.00000 0.00000 0.00340 156 20 H 1S 0.12955 0.00011 -0.08176 -0.03915 0.00001 157 2S 0.09072 0.00008 -0.05725 -0.03256 0.00001 158 21 H 1S 0.03431 -0.00002 -0.14785 0.00073 -0.00001 159 2S 0.02401 -0.00002 -0.10850 0.00333 -0.00001 160 22 O 1S 0.01030 -0.01716 -0.01852 -0.00592 -0.00588 161 2S -0.02385 0.03778 0.04254 0.01226 0.00924 162 2PX 0.12894 0.22477 -0.19758 -0.04916 0.02980 163 2PY 0.05483 0.03587 -0.03812 0.01564 0.03580 164 2PZ -0.02742 -0.06193 0.09761 0.02823 0.03719 165 3S -0.04588 0.08332 0.07699 0.02611 0.03735 166 3PX 0.06842 0.11873 -0.10836 -0.02769 0.02349 167 3PY 0.02776 0.01195 -0.01583 0.01339 0.01955 168 3PZ -0.00903 -0.02662 0.05161 0.01718 0.02470 169 4XX 0.00431 -0.00124 -0.00751 -0.00015 -0.00020 170 4YY -0.00403 -0.00197 0.00336 -0.00144 -0.00256 171 4ZZ 0.00298 -0.00339 -0.00022 -0.00108 -0.00230 172 4XY -0.00538 -0.00937 0.00788 0.00225 -0.00096 173 4XZ -0.00455 -0.00008 0.00245 0.00178 0.00047 174 4YZ -0.00088 0.00241 -0.00408 -0.00081 -0.00167 175 23 O 1S 0.01026 0.01717 -0.01853 -0.00592 0.00590 176 2S -0.02375 -0.03781 0.04257 0.01227 -0.00927 177 2PX 0.12950 -0.22462 -0.19734 -0.04913 -0.02977 178 2PY -0.05493 0.03577 0.03809 -0.01565 0.03588 179 2PZ -0.02758 0.06196 0.09757 0.02820 -0.03721 180 3S -0.04565 -0.08337 0.07706 0.02611 -0.03741 181 3PX 0.06871 -0.11865 -0.10823 -0.02768 -0.02347 182 3PY -0.02780 0.01190 0.01582 -0.01339 0.01959 183 3PZ -0.00910 0.02665 0.05160 0.01716 -0.02470 184 4XX 0.00430 0.00124 -0.00751 -0.00015 0.00020 185 4YY -0.00404 0.00197 0.00336 -0.00144 0.00256 186 4ZZ 0.00297 0.00340 -0.00023 -0.00108 0.00230 187 4XY 0.00540 -0.00936 -0.00787 -0.00224 -0.00096 188 4XZ -0.00455 0.00007 0.00245 0.00178 -0.00047 189 4YZ 0.00087 0.00241 0.00408 0.00080 -0.00167 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 0.00536 0.01143 0.01223 0.01541 -0.00447 2 2S -0.01190 -0.02438 -0.02566 -0.03482 0.01597 3 2PX -0.06326 -0.11944 0.09585 0.08545 -0.14539 4 2PY 0.11738 0.23042 -0.00449 0.02346 -0.18101 5 2PZ -0.02587 -0.04968 0.04159 -0.07334 -0.07954 6 3S -0.02486 -0.04559 -0.05272 -0.07158 0.00431 7 3PX -0.03417 -0.05474 0.06075 0.00087 -0.08093 8 3PY 0.02758 0.05933 0.01997 0.06542 -0.05893 9 3PZ -0.00511 -0.02494 0.02723 -0.00321 -0.06470 10 4XX 0.00331 0.00954 -0.00702 -0.01075 0.00084 11 4YY -0.00439 -0.00880 0.00348 0.01020 0.00548 12 4ZZ 0.00385 0.00627 0.00549 0.00160 -0.01066 13 4XY 0.00345 0.00532 0.00403 -0.00058 -0.00014 14 4XZ -0.00492 -0.00892 0.00345 0.00606 0.00358 15 4YZ -0.00192 -0.00362 0.00541 -0.00105 0.00793 16 2 C 1S 0.00040 -0.00306 -0.00569 0.00693 -0.00640 17 2S -0.00151 0.00763 0.01715 -0.01697 0.01795 18 2PX -0.01288 0.01472 -0.06018 0.02589 0.10673 19 2PY 0.02937 -0.03155 -0.12611 0.03702 -0.02179 20 2PZ 0.03669 0.02875 -0.04286 0.03902 0.07076 21 3S -0.00561 0.00986 -0.02463 -0.02037 0.00485 22 3PX 0.01383 0.00446 -0.05212 0.01219 0.05843 23 3PY 0.01082 0.00058 -0.01707 0.00496 -0.00418 24 3PZ -0.01706 0.01246 -0.03429 0.03624 0.05148 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 0.00269 0.00612 -0.00419 0.00654 28 4XY 0.00422 -0.00450 0.00171 -0.00075 -0.00246 29 4XZ 0.00120 0.00003 -0.00079 0.00185 -0.00081 30 4YZ -0.01047 0.00386 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 -0.01716 0.01696 0.01793 33 2PX -0.01288 0.01469 0.06017 -0.02588 0.10670 34 2PY -0.02940 0.03147 -0.12613 0.03703 0.02175 35 2PZ 0.03668 0.02875 0.04275 -0.03897 0.07084 36 3S -0.00558 0.00986 0.02464 0.02034 0.00486 37 3PX 0.01383 0.00445 0.05210 -0.01218 0.05845 38 3PY -0.01080 -0.00059 -0.01706 0.00498 0.00418 39 3PZ -0.01706 0.01246 0.03424 -0.03620 0.05151 40 4XX -0.00089 -0.00260 0.00103 -0.00418 -0.00645 41 4YY 0.00270 -0.00227 0.00598 -0.00112 -0.00452 42 4ZZ -0.00052 0.00268 -0.00612 0.00420 0.00654 43 4XY -0.00422 0.00450 0.00171 -0.00075 0.00246 44 4XZ 0.00120 0.00003 0.00079 -0.00185 -0.00081 45 4YZ 0.01047 -0.00386 0.00076 -0.00121 0.00122 46 4 C 1S 0.00535 0.01143 -0.01223 -0.01541 -0.00448 47 2S -0.01189 -0.02438 0.02567 0.03483 0.01598 48 2PX -0.06326 -0.11948 -0.09574 -0.08549 -0.14538 49 2PY -0.11737 -0.23040 -0.00452 0.02357 0.18101 50 2PZ -0.02589 -0.04971 -0.04154 0.07332 -0.07955 51 3S -0.02484 -0.04559 0.05274 0.07159 0.00434 52 3PX -0.03417 -0.05475 -0.06070 -0.00089 -0.08095 53 3PY -0.02757 -0.05931 0.01996 0.06545 0.05892 54 3PZ -0.00511 -0.02496 -0.02719 0.00320 -0.06469 55 4XX 0.00331 0.00955 0.00702 0.01075 0.00084 56 4YY -0.00439 -0.00880 -0.00348 -0.01020 0.00549 57 4ZZ 0.00385 0.00627 -0.00549 -0.00160 -0.01067 58 4XY -0.00345 -0.00531 0.00403 -0.00057 0.00014 59 4XZ -0.00492 -0.00892 -0.00344 -0.00606 0.00358 60 4YZ 0.00192 0.00362 0.00541 -0.00105 -0.00792 61 5 H 1S 0.04808 0.08529 -0.01209 0.03992 -0.06527 62 2S 0.05598 0.08496 -0.00480 0.03838 -0.07198 63 6 H 1S 0.04808 0.08528 0.01210 -0.03996 -0.06525 64 2S 0.05597 0.08496 0.00481 -0.03843 -0.07197 65 7 C 1S -0.01886 0.00414 -0.00775 0.00530 -0.00793 66 2S 0.04385 -0.00812 0.00949 -0.01310 0.01960 67 2PX 0.07046 0.00819 -0.01648 0.01407 0.12814 68 2PY -0.18924 0.11946 -0.00627 -0.00272 0.08253 69 2PZ -0.12423 0.03041 -0.05109 0.00117 0.01029 70 3S 0.06863 -0.01612 0.08490 -0.02828 0.00545 71 3PX 0.02687 0.01340 -0.00885 -0.00309 0.07368 72 3PY -0.05031 0.03670 -0.02490 -0.00254 0.02835 73 3PZ -0.04608 0.01361 -0.05042 0.00498 0.01502 74 4XX -0.00332 0.00156 -0.00136 0.00070 0.00004 75 4YY 0.00574 -0.00242 -0.00511 0.00114 -0.00060 76 4ZZ -0.00860 0.00451 0.00298 -0.00221 -0.00022 77 4XY 0.00132 -0.00129 -0.00157 0.00125 -0.00261 78 4XZ 0.00520 -0.00401 0.00151 -0.00003 -0.00542 79 4YZ -0.00236 0.00049 -0.00159 -0.00081 -0.00109 80 8 H 1S -0.12057 0.04954 -0.01526 -0.01176 0.01044 81 2S -0.11930 0.04878 -0.00095 -0.00445 0.01306 82 9 C 1S -0.01886 0.00414 0.00775 -0.00531 -0.00793 83 2S 0.04385 -0.00813 -0.00950 0.01311 0.01959 84 2PX 0.07040 0.00820 0.01642 -0.01403 0.12818 85 2PY 0.18930 -0.11947 -0.00617 -0.00275 -0.08249 86 2PZ -0.12418 0.03042 0.05110 -0.00118 0.01024 87 3S 0.06860 -0.01617 -0.08491 0.02828 0.00540 88 3PX 0.02685 0.01341 0.00882 0.00312 0.07368 89 3PY 0.05033 -0.03672 -0.02487 -0.00255 -0.02835 90 3PZ -0.04606 0.01363 0.05041 -0.00498 0.01502 91 4XX -0.00332 0.00156 0.00136 -0.00070 0.00004 92 4YY 0.00574 -0.00241 0.00511 -0.00114 -0.00060 93 4ZZ -0.00860 0.00451 -0.00298 0.00221 -0.00022 94 4XY -0.00132 0.00130 -0.00157 0.00125 0.00261 95 4XZ 0.00520 -0.00401 -0.00151 0.00003 -0.00541 96 4YZ 0.00237 -0.00049 -0.00159 -0.00081 0.00109 97 10 H 1S -0.12057 0.04956 0.01524 0.01176 0.01042 98 2S -0.11930 0.04880 0.00094 0.00445 0.01302 99 11 H 1S 0.02108 -0.01890 0.07142 -0.01551 -0.02341 100 2S 0.02026 -0.02646 0.07460 -0.03195 -0.02576 101 12 H 1S 0.02107 -0.01895 -0.07140 0.01550 -0.02344 102 2S 0.02025 -0.02652 -0.07457 0.03195 -0.02579 103 13 C 1S 0.01875 -0.01129 0.00689 -0.00206 -0.00178 104 2S -0.04058 0.02638 -0.00956 0.00663 0.00151 105 2PX 0.08384 -0.07657 0.16741 -0.14284 -0.08420 106 2PY -0.19838 0.13951 -0.00464 -0.00125 -0.06106 107 2PZ -0.12415 0.02479 0.11388 -0.10269 -0.05859 108 3S -0.07966 0.03240 -0.06563 0.00138 0.01408 109 3PX 0.05122 -0.03448 0.08261 -0.05866 -0.04106 110 3PY -0.08012 0.06424 -0.02461 0.00645 -0.03076 111 3PZ -0.05449 0.01567 0.03585 -0.05102 -0.02359 112 4XX 0.00294 -0.00629 0.00588 -0.00631 -0.00833 113 4YY -0.00640 0.00441 0.00262 -0.00034 -0.00195 114 4ZZ 0.00881 -0.00108 -0.00716 0.00654 0.00992 115 4XY 0.00006 0.00016 -0.00961 0.00886 0.00009 116 4XZ 0.00390 -0.00251 0.00326 -0.00188 -0.00151 117 4YZ 0.00092 0.00023 -0.00929 0.00753 0.00009 118 14 H 1S 0.05302 -0.06154 0.11865 -0.10630 -0.05191 119 2S 0.04640 -0.06015 0.11154 -0.10343 -0.05389 120 15 H 1S 0.09373 -0.02347 -0.10143 0.08842 0.06532 121 2S 0.09644 -0.01928 -0.10002 0.08316 0.06315 122 16 C 1S 0.01874 -0.01129 -0.00689 0.00206 -0.00178 123 2S -0.04058 0.02638 0.00956 -0.00664 0.00152 124 2PX 0.08380 -0.07656 -0.16734 0.14281 -0.08441 125 2PY 0.19844 -0.13954 -0.00470 -0.00120 0.06108 126 2PZ -0.12408 0.02479 -0.11386 0.10268 -0.05866 127 3S -0.07964 0.03243 0.06563 -0.00137 0.01411 128 3PX 0.05120 -0.03448 -0.08258 0.05864 -0.04116 129 3PY 0.08014 -0.06428 -0.02464 0.00648 0.03076 130 3PZ -0.05444 0.01567 -0.03586 0.05102 -0.02360 131 4XX 0.00294 -0.00628 -0.00588 0.00630 -0.00833 132 4YY -0.00640 0.00441 -0.00261 0.00033 -0.00195 133 4ZZ 0.00881 -0.00109 0.00715 -0.00653 0.00993 134 4XY -0.00007 -0.00016 -0.00961 0.00886 -0.00011 135 4XZ 0.00390 -0.00251 -0.00326 0.00188 -0.00152 136 4YZ -0.00093 -0.00022 -0.00929 0.00753 -0.00010 137 17 H 1S 0.05299 -0.06153 -0.11863 0.10631 -0.05205 138 2S 0.04637 -0.06013 -0.11152 0.10343 -0.05402 139 18 H 1S 0.09375 -0.02350 0.10136 -0.08838 0.06540 140 2S 0.09646 -0.01931 0.09996 -0.08312 0.06323 141 19 C 1S -0.01612 -0.02995 0.00000 0.00001 0.02288 142 2S 0.04096 0.07405 0.00000 -0.00002 -0.05581 143 2PX 0.07066 0.12801 0.00001 -0.00002 -0.03504 144 2PY -0.00001 -0.00001 -0.07706 -0.13506 -0.00002 145 2PZ 0.05923 0.10328 -0.00004 0.00004 0.20387 146 3S 0.04027 0.07739 0.00000 -0.00003 -0.07807 147 3PX 0.02308 0.05228 0.00001 -0.00002 -0.03715 148 3PY 0.00000 0.00000 -0.00727 0.00273 -0.00002 149 3PZ 0.02010 0.02755 -0.00001 0.00002 0.05911 150 4XX 0.00215 0.00364 0.00000 0.00000 -0.01381 151 4YY -0.00707 -0.01380 0.00000 0.00000 0.00258 152 4ZZ 0.00454 0.00872 0.00000 0.00001 0.01489 153 4XY 0.00000 0.00000 -0.00317 -0.01642 0.00000 154 4XZ -0.00715 -0.01400 0.00000 0.00000 -0.01268 155 4YZ 0.00000 0.00000 0.01704 0.01360 0.00000 156 20 H 1S 0.04902 0.09033 -0.00003 0.00003 0.12355 157 2S 0.03187 0.07217 -0.00003 0.00004 0.13817 158 21 H 1S -0.03784 -0.06856 0.00001 -0.00002 -0.09776 159 2S -0.04375 -0.07977 0.00002 -0.00002 -0.09746 160 22 O 1S 0.02074 0.03798 -0.01955 -0.03009 -0.01776 161 2S -0.04036 -0.07510 0.03665 0.06086 0.03510 162 2PX 0.05051 0.09534 0.08883 -0.02280 -0.07138 163 2PY -0.10224 -0.19208 0.14268 0.33794 0.12037 164 2PZ -0.04939 -0.11007 0.22319 0.13253 -0.10194 165 3S -0.10034 -0.17945 0.09441 0.10704 0.08853 166 3PX 0.03133 0.06235 0.06565 -0.01547 -0.05530 167 3PY -0.06384 -0.12118 0.09043 0.22451 0.07440 168 3PZ -0.02979 -0.06853 0.14872 0.09403 -0.06636 169 4XX -0.00132 -0.00310 0.00290 0.00206 -0.00656 170 4YY 0.00802 0.01401 -0.00756 -0.01588 -0.00857 171 4ZZ 0.00361 0.00685 -0.00646 -0.00015 0.00654 172 4XY -0.00077 -0.00114 -0.00274 0.00341 -0.00057 173 4XZ -0.00199 -0.00373 0.00015 0.00069 -0.00437 174 4YZ 0.00086 0.00260 -0.01084 -0.01030 0.00481 175 23 O 1S 0.02074 0.03798 0.01955 0.03007 -0.01776 176 2S -0.04036 -0.07511 -0.03665 -0.06083 0.03510 177 2PX 0.05051 0.09531 -0.08885 0.02275 -0.07145 178 2PY 0.10228 0.19216 0.14272 0.33785 -0.12043 179 2PZ -0.04939 -0.11011 -0.22311 -0.13252 -0.10199 180 3S -0.10035 -0.17947 -0.09441 -0.10695 0.08850 181 3PX 0.03133 0.06233 -0.06566 0.01544 -0.05535 182 3PY 0.06387 0.12124 0.09045 0.22445 -0.07444 183 3PZ -0.02979 -0.06855 -0.14867 -0.09402 -0.06640 184 4XX -0.00132 -0.00311 -0.00290 -0.00206 -0.00656 185 4YY 0.00802 0.01402 0.00757 0.01587 -0.00857 186 4ZZ 0.00361 0.00685 0.00645 0.00015 0.00655 187 4XY 0.00077 0.00114 -0.00274 0.00341 0.00057 188 4XZ -0.00198 -0.00373 -0.00015 -0.00069 -0.00437 189 4YZ -0.00086 -0.00260 -0.01084 -0.01030 -0.00481 36 37 38 39 40 O O O O O Eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 1 1 C 1S 0.02811 0.00909 0.00006 -0.00738 0.00323 2 2S -0.06340 -0.02176 0.00184 0.02132 -0.00205 3 2PX -0.06181 -0.02462 -0.05206 0.06479 -0.06626 4 2PY -0.01672 -0.00569 -0.06286 0.02473 0.00220 5 2PZ -0.04908 -0.01977 -0.03170 0.02877 -0.08624 6 3S -0.09262 -0.02118 0.00416 -0.00223 -0.02138 7 3PX -0.07205 -0.04387 -0.03754 0.05214 -0.05138 8 3PY 0.01197 -0.00503 -0.01515 0.00543 -0.04383 9 3PZ -0.01566 0.01211 -0.02392 0.01899 -0.05153 10 4XX 0.00886 0.00254 0.00148 -0.01078 -0.00789 11 4YY 0.00599 0.00209 0.00265 0.00081 0.00127 12 4ZZ -0.01154 -0.00354 -0.00436 0.00764 0.00487 13 4XY -0.01009 -0.00335 0.00113 0.00056 -0.00408 14 4XZ 0.00530 0.00188 0.00245 -0.00767 -0.00825 15 4YZ 0.00130 0.00022 0.00304 -0.00174 -0.00641 16 2 C 1S -0.00833 -0.00157 0.00140 0.01294 0.01334 17 2S 0.02230 -0.00063 -0.00835 -0.02454 -0.02675 18 2PX 0.07217 -0.14645 -0.06574 0.10769 0.26169 19 2PY -0.02888 0.02820 0.19003 0.06199 0.08047 20 2PZ -0.07296 0.21882 -0.01470 0.07732 0.14976 21 3S 0.00857 0.04622 0.01566 -0.06983 -0.05654 22 3PX 0.03470 -0.05225 -0.02140 0.06683 0.21434 23 3PY -0.00702 -0.02673 0.05530 0.06267 0.03319 24 3PZ -0.03578 0.08817 -0.01112 0.04911 0.11551 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 0.00332 0.00152 -0.01063 0.00495 0.00609 28 4XY -0.00194 0.00372 -0.00367 -0.00537 -0.00226 29 4XZ -0.00270 0.00275 0.00448 0.01141 0.00598 30 4YZ 0.00260 -0.00791 -0.00110 -0.00084 -0.00136 31 3 C 1S 0.00832 0.00157 0.00140 0.01294 -0.01335 32 2S -0.02230 0.00064 -0.00836 -0.02453 0.02681 33 2PX -0.07214 0.14644 -0.06572 0.10776 -0.26156 34 2PY -0.02893 0.02827 -0.19003 -0.06199 0.08042 35 2PZ 0.07295 -0.21880 -0.01473 0.07731 -0.14969 36 3S -0.00856 -0.04621 0.01564 -0.06975 0.05643 37 3PX -0.03468 0.05226 -0.02140 0.06689 -0.21430 38 3PY -0.00703 -0.02670 -0.05530 -0.06264 0.03307 39 3PZ 0.03578 -0.08817 -0.01113 0.04909 -0.11539 40 4XX 0.00404 0.00651 -0.00653 -0.00236 0.00660 41 4YY 0.00127 -0.00334 0.02105 0.00185 -0.00182 42 4ZZ -0.00332 -0.00152 -0.01063 0.00494 -0.00610 43 4XY -0.00194 0.00373 0.00366 0.00536 -0.00225 44 4XZ 0.00270 -0.00275 0.00449 0.01141 -0.00602 45 4YZ 0.00261 -0.00791 0.00111 0.00085 -0.00136 46 4 C 1S -0.02811 -0.00909 0.00005 -0.00738 -0.00319 47 2S 0.06340 0.02176 0.00184 0.02131 0.00195 48 2PX 0.06183 0.02458 -0.05205 0.06480 0.06560 49 2PY -0.01676 -0.00567 0.06287 -0.02473 0.00240 50 2PZ 0.04909 0.01974 -0.03169 0.02877 0.08562 51 3S 0.09261 0.02117 0.00417 -0.00228 0.02108 52 3PX 0.07206 0.04384 -0.03754 0.05214 0.05089 53 3PY 0.01196 -0.00502 0.01516 -0.00544 -0.04363 54 3PZ 0.01567 -0.01213 -0.02391 0.01897 0.05112 55 4XX -0.00886 -0.00254 0.00148 -0.01078 0.00785 56 4YY -0.00599 -0.00209 0.00266 0.00081 -0.00127 57 4ZZ 0.01154 0.00353 -0.00436 0.00764 -0.00483 58 4XY -0.01009 -0.00335 -0.00113 -0.00056 -0.00412 59 4XZ -0.00530 -0.00188 0.00245 -0.00767 0.00824 60 4YZ 0.00130 0.00022 -0.00304 0.00174 -0.00644 61 5 H 1S -0.03695 -0.00889 -0.02567 0.03207 0.05700 62 2S -0.01607 0.01068 -0.03066 0.04243 0.09874 63 6 H 1S 0.03696 0.00888 -0.02567 0.03206 -0.05691 64 2S 0.01608 -0.01068 -0.03065 0.04243 -0.09853 65 7 C 1S -0.00562 -0.00160 -0.00440 -0.00855 -0.00571 66 2S 0.01408 0.01627 0.01510 0.00724 0.01367 67 2PX 0.00123 0.05411 0.01190 0.26887 0.18911 68 2PY 0.00339 0.01739 -0.21747 0.00214 0.02685 69 2PZ 0.05879 -0.19804 0.01166 0.08588 0.03624 70 3S 0.01895 -0.08278 0.00604 0.06367 -0.02570 71 3PX 0.01690 0.00126 0.00420 0.17109 0.12786 72 3PY 0.00372 0.04637 -0.07766 0.00614 0.05780 73 3PZ 0.01861 -0.02452 0.01529 0.04375 0.05442 74 4XX -0.00034 -0.00214 -0.00235 0.00031 0.00259 75 4YY -0.00066 0.00100 0.00965 0.00104 0.00290 76 4ZZ 0.00205 -0.00376 -0.00974 -0.00653 -0.00803 77 4XY -0.00032 0.00446 0.00060 -0.00713 0.01349 78 4XZ -0.00394 0.00630 0.00529 -0.00253 -0.00678 79 4YZ 0.00521 -0.01617 -0.00469 -0.00518 0.00061 80 8 H 1S 0.04505 -0.12969 -0.07676 -0.02526 -0.02835 81 2S 0.04283 -0.16009 -0.08731 -0.02213 -0.04489 82 9 C 1S 0.00563 0.00159 -0.00440 -0.00855 0.00570 83 2S -0.01408 -0.01626 0.01510 0.00724 -0.01367 84 2PX -0.00123 -0.05409 0.01183 0.26890 -0.18959 85 2PY 0.00341 0.01732 0.21747 -0.00208 0.02688 86 2PZ -0.05879 0.19804 0.01169 0.08589 -0.03648 87 3S -0.01895 0.08279 0.00605 0.06363 0.02569 88 3PX -0.01691 -0.00126 0.00417 0.17111 -0.12828 89 3PY 0.00373 0.04636 0.07765 -0.00611 0.05784 90 3PZ -0.01860 0.02453 0.01529 0.04377 -0.05463 91 4XX 0.00034 0.00213 -0.00235 0.00031 -0.00260 92 4YY 0.00066 -0.00099 0.00965 0.00104 -0.00290 93 4ZZ -0.00204 0.00375 -0.00974 -0.00653 0.00802 94 4XY -0.00032 0.00447 -0.00061 0.00713 0.01347 95 4XZ 0.00394 -0.00629 0.00529 -0.00253 0.00677 96 4YZ 0.00521 -0.01618 0.00470 0.00518 0.00061 97 10 H 1S -0.04505 0.12968 -0.07678 -0.02526 0.02832 98 2S -0.04284 0.16008 -0.08733 -0.02214 0.04490 99 11 H 1S 0.01495 -0.02976 0.15642 0.02272 -0.02017 100 2S 0.01824 -0.04246 0.17273 0.02419 -0.04834 101 12 H 1S -0.01493 0.02978 0.15643 0.02271 0.02021 102 2S -0.01822 0.04247 0.17273 0.02418 0.04838 103 13 C 1S 0.00464 -0.00715 -0.00600 0.00321 -0.00762 104 2S -0.00898 0.01884 0.01693 -0.00825 0.01065 105 2PX 0.15281 -0.11117 0.03081 -0.01513 0.06435 106 2PY 0.00853 -0.01628 0.26998 0.06318 0.01229 107 2PZ 0.00366 0.21044 -0.02777 -0.04124 0.04991 108 3S -0.02714 0.04957 0.00458 -0.01195 0.08256 109 3PX 0.08211 -0.06695 0.02645 -0.01010 0.03323 110 3PY -0.00286 -0.00701 0.13437 0.04400 0.02241 111 3PZ 0.00708 0.11142 -0.02323 0.00286 0.01929 112 4XX 0.00660 0.00250 -0.00613 -0.00782 0.01451 113 4YY -0.00017 0.00074 0.01200 0.00201 -0.00376 114 4ZZ -0.00371 -0.00669 -0.00848 0.00561 -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 -0.00239 -0.00168 -0.00092 118 14 H 1S 0.09802 -0.02594 -0.04330 -0.04241 0.08352 119 2S 0.09492 -0.02516 -0.04677 -0.04278 0.10267 120 15 H 1S -0.02901 -0.11871 -0.05352 0.01891 -0.06558 121 2S -0.02119 -0.12421 -0.05983 0.04917 -0.10791 122 16 C 1S -0.00464 0.00715 -0.00600 0.00321 0.00757 123 2S 0.00899 -0.01883 0.01693 -0.00825 -0.01055 124 2PX -0.15282 0.11118 0.03088 -0.01509 -0.06449 125 2PY 0.00847 -0.01624 -0.26996 -0.06317 0.01227 126 2PZ -0.00367 -0.21046 -0.02781 -0.04126 -0.04983 127 3S 0.02714 -0.04957 0.00457 -0.01190 -0.08227 128 3PX -0.08211 0.06695 0.02648 -0.01011 -0.03325 129 3PY -0.00289 -0.00699 -0.13435 -0.04401 0.02246 130 3PZ -0.00709 -0.11143 -0.02325 0.00287 -0.01921 131 4XX -0.00659 -0.00251 -0.00612 -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 -0.00066 -0.01336 0.00241 0.00168 -0.00092 137 17 H 1S -0.09802 0.02589 -0.04327 -0.04239 -0.08361 138 2S -0.09492 0.02510 -0.04674 -0.04274 -0.10291 139 18 H 1S 0.02898 0.11873 -0.05357 0.01889 0.06558 140 2S 0.02116 0.12423 -0.05988 0.04916 0.10787 141 19 C 1S 0.00000 0.00000 0.00621 -0.00533 0.00002 142 2S 0.00001 0.00000 -0.01556 0.01467 -0.00006 143 2PX -0.00002 0.00000 0.00822 -0.05050 -0.00011 144 2PY -0.10183 -0.01909 0.00001 0.00001 -0.03314 145 2PZ -0.00003 0.00002 0.06963 -0.11482 -0.00010 146 3S 0.00001 0.00000 -0.01864 0.01753 -0.00006 147 3PX -0.00001 0.00000 -0.00535 -0.01871 0.00005 148 3PY -0.00616 0.00207 0.00000 0.00000 -0.04265 149 3PZ -0.00001 0.00000 0.01477 -0.00287 0.00004 150 4XX 0.00000 0.00000 -0.00655 0.01594 0.00003 151 4YY 0.00000 0.00000 0.00247 -0.00582 -0.00001 152 4ZZ 0.00000 0.00000 0.00533 -0.01159 -0.00001 153 4XY -0.01949 -0.00617 0.00000 0.00000 0.00524 154 4XZ 0.00000 0.00000 -0.00635 0.01627 0.00003 155 4YZ -0.01355 -0.00623 0.00000 0.00000 0.00904 156 20 H 1S -0.00001 0.00001 0.04453 -0.09021 -0.00012 157 2S -0.00002 0.00001 0.05240 -0.13790 -0.00015 158 21 H 1S 0.00003 -0.00001 -0.04781 0.11327 0.00018 159 2S 0.00002 -0.00001 -0.05322 0.13722 0.00033 160 22 O 1S -0.01644 -0.00226 -0.00291 -0.00339 -0.00913 161 2S 0.03498 0.00672 0.00600 0.00398 0.02173 162 2PX -0.15360 -0.06800 -0.05099 0.14021 0.09587 163 2PY 0.22684 0.06393 0.03333 -0.02714 -0.02447 164 2PZ -0.26613 -0.10475 -0.05284 0.18924 0.11260 165 3S 0.05340 -0.00881 0.01071 0.03362 0.05329 166 3PX -0.11548 -0.05271 -0.03705 0.10661 0.06950 167 3PY 0.15538 0.04729 0.02442 -0.03024 -0.02284 168 3PZ -0.18574 -0.07152 -0.03391 0.12847 0.09053 169 4XX -0.00406 -0.00093 -0.00258 0.00356 -0.00381 170 4YY -0.01146 -0.00267 -0.00179 0.00221 0.00203 171 4ZZ 0.00766 0.00327 0.00291 -0.00935 0.00003 172 4XY 0.00718 0.00337 0.00107 -0.00469 -0.00352 173 4XZ 0.00203 0.00108 -0.00090 -0.00013 -0.00308 174 4YZ 0.00739 0.00312 0.00243 -0.00626 -0.00414 175 23 O 1S 0.01644 0.00226 -0.00292 -0.00339 0.00912 176 2S -0.03498 -0.00671 0.00601 0.00398 -0.02171 177 2PX 0.15365 0.06798 -0.05099 0.14020 -0.09531 178 2PY 0.22682 0.06390 -0.03336 0.02710 -0.02450 179 2PZ 0.26617 0.10472 -0.05283 0.18921 -0.11182 180 3S -0.05341 0.00881 0.01072 0.03365 -0.05321 181 3PX 0.11551 0.05270 -0.03705 0.10660 -0.06903 182 3PY 0.15537 0.04727 -0.02444 0.03022 -0.02288 183 3PZ 0.18577 0.07151 -0.03391 0.12844 -0.08990 184 4XX 0.00406 0.00093 -0.00258 0.00356 0.00380 185 4YY 0.01146 0.00267 -0.00179 0.00220 -0.00203 186 4ZZ -0.00766 -0.00327 0.00291 -0.00935 -0.00004 187 4XY 0.00718 0.00337 -0.00106 0.00469 -0.00350 188 4XZ -0.00203 -0.00108 -0.00090 -0.00013 0.00308 189 4YZ 0.00739 0.00312 -0.00243 0.00626 -0.00413 41 42 43 44 45 O V V V V Eigenvalues -- -0.19051 -0.00462 0.01543 0.08100 0.10931 1 1 C 1S 0.01540 -0.01249 -0.04277 -0.03551 -0.05562 2 2S -0.03325 0.03723 0.09872 0.06352 0.11712 3 2PX -0.21244 0.14613 0.24269 0.04331 0.03571 4 2PY -0.06647 0.02695 0.07026 0.09703 0.10480 5 2PZ -0.19721 0.09800 0.23171 -0.07924 0.06547 6 3S -0.09781 0.00897 0.17575 0.51317 0.46456 7 3PX -0.16593 0.16535 0.37698 0.06512 0.12662 8 3PY -0.06738 0.00691 0.21104 0.23038 0.23585 9 3PZ -0.13167 0.10712 0.15626 -0.15868 -0.12277 10 4XX -0.01088 -0.00741 -0.00215 -0.00634 -0.01314 11 4YY -0.00048 0.00140 -0.00199 0.00073 0.00059 12 4ZZ 0.01340 -0.00071 -0.00930 -0.00029 -0.00214 13 4XY 0.01254 -0.01301 0.01123 -0.00282 -0.00085 14 4XZ 0.00001 -0.01008 0.00279 0.00198 0.00468 15 4YZ 0.01079 -0.01230 0.01048 0.00173 -0.00009 16 2 C 1S -0.00529 0.02783 0.01043 -0.02659 0.00914 17 2S 0.01910 -0.04868 -0.04256 0.04839 -0.02014 18 2PX 0.04841 0.29126 0.02518 0.03290 0.17704 19 2PY 0.00427 0.09085 0.01676 0.08389 0.07812 20 2PZ 0.01275 0.17753 -0.00069 0.01122 0.12585 21 3S -0.02427 -0.21206 0.03614 0.33489 -0.05972 22 3PX 0.02135 0.37336 0.04581 0.01895 0.16830 23 3PY 0.02778 0.10333 0.00035 0.14689 0.16191 24 3PZ 0.03395 0.21158 -0.02539 0.06732 0.27873 25 4XX -0.00179 0.00834 0.00240 -0.00052 0.01077 26 4YY 0.00211 0.00244 -0.00417 -0.00943 -0.00296 27 4ZZ -0.00326 -0.00201 0.00511 0.00484 -0.00554 28 4XY -0.00073 0.00666 -0.00008 0.00460 0.00762 29 4XZ -0.01065 -0.00183 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 -0.01038 -0.02659 -0.00913 32 2S 0.01901 -0.04875 0.04248 0.04839 0.02013 33 2PX 0.04924 0.29138 -0.02467 0.03292 -0.17702 34 2PY -0.00452 -0.09085 0.01659 -0.08388 0.07812 35 2PZ 0.01323 0.17751 0.00101 0.01119 -0.12582 36 3S -0.02444 -0.21190 -0.03652 0.33487 0.05958 37 3PX 0.02208 0.37350 -0.04509 0.01899 -0.16841 38 3PY -0.02787 -0.10328 0.00013 -0.14692 0.16206 39 3PZ 0.03432 0.21150 0.02581 0.06728 -0.27874 40 4XX -0.00181 0.00834 -0.00239 -0.00052 -0.01077 41 4YY 0.00211 0.00243 0.00417 -0.00943 0.00295 42 4ZZ -0.00323 -0.00201 -0.00511 0.00484 0.00554 43 4XY 0.00074 -0.00666 -0.00009 -0.00460 0.00762 44 4XZ -0.01063 -0.00180 -0.02051 -0.00521 0.01015 45 4YZ 0.00187 -0.00214 0.00100 -0.00182 0.00537 46 4 C 1S 0.01540 -0.01256 0.04274 -0.03551 0.05561 47 2S -0.03325 0.03741 -0.09863 0.06353 -0.11707 48 2PX -0.21266 0.14658 -0.24245 0.04332 -0.03572 49 2PY 0.06651 -0.02711 0.07025 -0.09702 0.10485 50 2PZ -0.19748 0.09843 -0.23153 -0.07922 -0.06528 51 3S -0.09782 0.00917 -0.17562 0.51311 -0.46463 52 3PX -0.16610 0.16598 -0.37670 0.06517 -0.12683 53 3PY 0.06755 -0.00731 0.21104 -0.23037 0.23584 54 3PZ -0.13184 0.10734 -0.15603 -0.15868 0.12315 55 4XX -0.01090 -0.00742 0.00213 -0.00634 0.01313 56 4YY -0.00048 0.00140 0.00199 0.00073 -0.00057 57 4ZZ 0.01341 -0.00072 0.00930 -0.00030 0.00215 58 4XY -0.01252 0.01299 0.01125 0.00282 -0.00085 59 4XZ -0.00002 -0.01007 -0.00280 0.00198 -0.00468 60 4YZ -0.01077 0.01228 0.01050 -0.00173 -0.00007 61 5 H 1S 0.02322 0.03625 -0.06702 -0.00914 -0.03289 62 2S 0.06016 0.08383 -0.30325 -0.61199 -0.55363 63 6 H 1S 0.02339 0.03613 0.06708 -0.00915 0.03295 64 2S 0.06045 0.08327 0.30336 -0.61197 0.55417 65 7 C 1S -0.00217 -0.00427 -0.00498 -0.02227 0.02043 66 2S 0.00136 0.01118 0.00503 0.05014 -0.04526 67 2PX -0.15123 -0.16820 0.23510 -0.01649 -0.20725 68 2PY -0.02637 -0.03587 0.00128 0.02029 0.01416 69 2PZ -0.07720 -0.06522 0.11308 0.04496 -0.08045 70 3S -0.00283 0.03433 0.02705 0.19017 -0.19034 71 3PX -0.13458 -0.22149 0.30267 -0.07392 -0.33360 72 3PY -0.02432 -0.01859 0.05341 0.04061 -0.07074 73 3PZ -0.07267 -0.08813 0.15215 0.11424 -0.19126 74 4XX 0.00035 0.00747 0.00040 -0.00271 0.00384 75 4YY 0.00005 0.00489 -0.00188 0.00452 0.00762 76 4ZZ -0.00355 -0.01288 -0.00099 -0.00463 -0.00878 77 4XY 0.00614 0.01705 0.01285 0.00414 -0.00698 78 4XZ -0.00248 -0.01012 0.00093 0.00252 -0.00479 79 4YZ 0.00165 0.00152 0.00534 -0.00837 -0.00501 80 8 H 1S -0.00748 -0.01416 -0.01210 -0.03185 0.00849 81 2S 0.00229 -0.06321 -0.04545 -0.35479 0.11116 82 9 C 1S -0.00219 -0.00427 0.00496 -0.02227 -0.02042 83 2S 0.00141 0.01118 -0.00500 0.05014 0.04525 84 2PX -0.15061 -0.16787 -0.23539 -0.01647 0.20729 85 2PY 0.02625 0.03583 0.00130 -0.02031 0.01421 86 2PZ -0.07706 -0.06503 -0.11318 0.04496 0.08042 87 3S -0.00293 0.03431 -0.02697 0.19017 0.19021 88 3PX -0.13415 -0.22107 -0.30309 -0.07389 0.33367 89 3PY 0.02409 0.01845 0.05339 -0.04066 -0.07066 90 3PZ -0.07246 -0.08790 -0.15228 0.11424 0.19120 91 4XX 0.00036 0.00748 -0.00040 -0.00270 -0.00383 92 4YY 0.00006 0.00488 0.00189 0.00451 -0.00762 93 4ZZ -0.00358 -0.01288 0.00097 -0.00463 0.00878 94 4XY -0.00618 -0.01706 0.01282 -0.00414 -0.00698 95 4XZ -0.00251 -0.01013 -0.00095 0.00252 0.00479 96 4YZ -0.00166 -0.00152 0.00534 0.00837 -0.00501 97 10 H 1S -0.00757 -0.01417 0.01207 -0.03186 -0.00848 98 2S 0.00214 -0.06326 0.04529 -0.35479 -0.11096 99 11 H 1S 0.01008 0.01403 0.01526 -0.03105 0.01494 100 2S 0.00758 0.06143 0.01901 -0.43941 0.14713 101 12 H 1S 0.01002 0.01406 -0.01525 -0.03105 -0.01495 102 2S 0.00743 0.06148 -0.01897 -0.43942 -0.14700 103 13 C 1S -0.01251 -0.00842 -0.01423 -0.05479 0.02466 104 2S 0.02808 0.02006 0.02702 0.07344 -0.02676 105 2PX -0.04470 -0.00877 -0.03097 0.02565 0.01210 106 2PY -0.00140 0.02695 -0.02454 -0.06467 0.06935 107 2PZ 0.02152 0.03613 0.04198 -0.12767 0.00599 108 3S 0.08917 0.04303 0.14081 0.81087 -0.42634 109 3PX -0.00913 -0.01201 -0.00956 0.07736 -0.03833 110 3PY -0.02204 0.01271 -0.05870 -0.21429 0.15328 111 3PZ 0.02235 0.05433 0.04673 -0.32521 0.01144 112 4XX -0.00538 -0.01872 -0.00161 -0.00644 0.01584 113 4YY 0.00280 0.00610 0.00039 0.00136 -0.00291 114 4ZZ 0.00251 0.01172 -0.00113 -0.00734 -0.00782 115 4XY 0.00045 -0.00090 0.00141 0.00219 0.00004 116 4XZ -0.00228 0.00406 -0.00231 -0.00375 -0.00003 117 4YZ -0.00074 -0.00588 -0.00174 -0.00940 0.00334 118 14 H 1S -0.02482 -0.05664 -0.00843 -0.01520 0.06042 119 2S -0.07242 -0.17609 -0.08820 -0.38034 0.35238 120 15 H 1S 0.00779 0.02717 -0.00746 -0.03820 -0.02884 121 2S -0.00147 0.12747 -0.03812 -0.80722 0.15981 122 16 C 1S -0.01254 -0.00844 0.01422 -0.05479 -0.02472 123 2S 0.02812 0.02009 -0.02698 0.07343 0.02683 124 2PX -0.04452 -0.00882 0.03098 0.02566 -0.01189 125 2PY 0.00135 -0.02691 -0.02457 0.06473 0.06938 126 2PZ 0.02169 0.03619 -0.04193 -0.12764 -0.00591 127 3S 0.08949 0.04321 -0.14073 0.81078 0.42718 128 3PX -0.00906 -0.01209 0.00958 0.07741 0.03891 129 3PY 0.02196 -0.01260 -0.05870 0.21445 0.15354 130 3PZ 0.02244 0.05439 -0.04666 -0.32511 -0.01122 131 4XX -0.00533 -0.01872 0.00157 -0.00644 -0.01586 132 4YY 0.00278 0.00610 -0.00037 0.00135 0.00291 133 4ZZ 0.00247 0.01172 0.00116 -0.00734 0.00782 134 4XY -0.00044 0.00089 0.00141 -0.00219 0.00003 135 4XZ -0.00229 0.00405 0.00232 -0.00375 0.00002 136 4YZ 0.00074 0.00588 -0.00173 0.00940 0.00333 137 17 H 1S -0.02456 -0.05664 0.00832 -0.01520 -0.06051 138 2S -0.07210 -0.17617 0.08784 -0.38029 -0.35365 139 18 H 1S 0.00757 0.02713 0.00751 -0.03821 0.02886 140 2S -0.00183 0.12736 0.03837 -0.80721 -0.15981 141 19 C 1S 0.01259 -0.00370 0.00000 -0.02420 0.00001 142 2S -0.03915 0.00990 0.00001 0.04996 -0.00001 143 2PX -0.06703 -0.00600 -0.00001 0.00155 0.00002 144 2PY 0.00006 -0.00010 0.11141 -0.00001 0.23889 145 2PZ -0.05253 -0.01233 0.00000 0.01880 -0.00001 146 3S -0.04482 0.01622 0.00001 0.26751 -0.00013 147 3PX 0.03406 -0.01229 -0.00003 -0.04385 0.00006 148 3PY 0.00007 -0.00017 0.17664 -0.00003 0.61369 149 3PZ 0.02466 0.01998 0.00004 0.07387 0.00001 150 4XX 0.01673 -0.00258 0.00000 -0.00503 0.00000 151 4YY -0.00645 0.00085 0.00000 -0.00201 0.00000 152 4ZZ -0.00610 -0.00135 0.00000 -0.00246 0.00000 153 4XY -0.00001 0.00001 -0.01134 0.00000 -0.01855 154 4XZ 0.01481 -0.00080 0.00000 0.00336 0.00000 155 4YZ -0.00001 0.00001 -0.00442 0.00000 0.00614 156 20 H 1S -0.06862 0.00371 0.00000 -0.01649 -0.00001 157 2S -0.08057 0.00146 -0.00002 -0.25704 0.00011 158 21 H 1S 0.10158 -0.00931 -0.00001 -0.00454 -0.00001 159 2S 0.20300 -0.04203 -0.00003 -0.11449 0.00008 160 22 O 1S -0.00441 -0.00332 0.01724 0.00686 0.04751 161 2S 0.00532 0.00142 -0.03496 -0.00025 -0.08543 162 2PX 0.15704 -0.03339 -0.06702 -0.00118 0.01751 163 2PY 0.01655 -0.00733 0.04076 0.00028 0.07659 164 2PZ 0.22751 -0.08483 -0.07233 0.02207 -0.01644 165 3S 0.01792 0.05583 -0.11876 -0.09208 -0.47767 166 3PX 0.13738 -0.02795 -0.04519 -0.01875 0.09590 167 3PY 0.02177 -0.02280 0.03193 -0.02891 0.13533 168 3PZ 0.18720 -0.09179 -0.10372 0.03329 -0.01805 169 4XX -0.00401 0.00159 0.01856 0.00836 0.02608 170 4YY -0.00254 -0.00198 0.00010 0.00587 0.00079 171 4ZZ -0.00013 -0.00501 -0.00519 0.00616 0.01172 172 4XY -0.00710 -0.00057 0.00178 0.00426 -0.00240 173 4XZ 0.00124 0.00053 -0.00291 -0.00252 -0.00577 174 4YZ -0.00379 -0.00122 0.00134 -0.00270 -0.00049 175 23 O 1S -0.00444 -0.00328 -0.01725 0.00686 -0.04748 176 2S 0.00540 0.00134 0.03496 -0.00026 0.08538 177 2PX 0.15734 -0.03355 0.06697 -0.00118 -0.01763 178 2PY -0.01650 0.00726 0.04075 -0.00028 0.07651 179 2PZ 0.22784 -0.08498 0.07222 0.02207 0.01647 180 3S 0.01811 0.05561 0.11886 -0.09209 0.47738 181 3PX 0.13761 -0.02805 0.04514 -0.01874 -0.09608 182 3PY -0.02172 0.02275 0.03195 0.02891 0.13519 183 3PZ 0.18746 -0.09199 0.10359 0.03327 0.01814 184 4XX -0.00402 0.00163 -0.01856 0.00836 -0.02608 185 4YY -0.00253 -0.00199 -0.00010 0.00586 -0.00079 186 4ZZ -0.00013 -0.00502 0.00518 0.00616 -0.01171 187 4XY 0.00711 0.00057 0.00178 -0.00427 -0.00240 188 4XZ 0.00123 0.00053 0.00292 -0.00252 0.00578 189 4YZ 0.00380 0.00122 0.00134 0.00270 -0.00049 46 47 48 49 50 V V V V V Eigenvalues -- 0.11267 0.11965 0.13058 0.13383 0.14566 1 1 C 1S 0.01699 -0.01316 -0.02092 -0.03531 0.01292 2 2S -0.05183 -0.00331 0.05866 0.04736 -0.00554 3 2PX 0.07324 0.07870 -0.02222 -0.07288 -0.23352 4 2PY 0.01146 0.06191 0.03951 0.01372 0.04604 5 2PZ -0.13403 -0.06384 -0.05431 -0.17415 -0.03259 6 3S -0.07498 0.37139 0.28539 0.59068 -0.34583 7 3PX 0.28645 0.09070 0.03595 0.03187 -0.45469 8 3PY -0.05777 0.19984 0.14699 0.06459 0.27750 9 3PZ -0.28790 -0.14001 -0.10164 -0.54843 0.03764 10 4XX 0.00935 0.00469 -0.00385 -0.00530 0.00113 11 4YY -0.01160 -0.00397 0.00450 -0.00683 0.00836 12 4ZZ -0.00143 -0.00129 -0.00116 0.00195 0.00141 13 4XY -0.01160 -0.00848 -0.00101 -0.00189 -0.01042 14 4XZ -0.01183 -0.00135 0.00166 0.00686 0.00627 15 4YZ 0.01586 0.00298 0.00351 -0.00923 0.00110 16 2 C 1S 0.00074 0.01270 0.02934 -0.03313 0.00924 17 2S -0.00707 -0.02568 -0.04276 0.04903 -0.01059 18 2PX -0.00269 0.05739 0.02773 -0.10628 -0.09217 19 2PY 0.03241 -0.05324 -0.09084 0.11852 -0.12975 20 2PZ 0.02946 0.00671 0.00138 -0.06320 -0.06822 21 3S 0.03737 -0.13504 -0.42093 0.60998 -0.21384 22 3PX 0.10422 0.09747 0.04135 -0.20863 -0.16330 23 3PY 0.12207 -0.17195 -0.28534 0.36164 -0.41637 24 3PZ 0.08996 0.14252 0.09919 0.05630 -0.06597 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 0.00072 0.00458 0.00074 -0.00075 0.00220 30 4YZ 0.00886 -0.00204 -0.00200 0.00260 -0.00308 31 3 C 1S 0.00073 0.01270 0.02935 0.03310 -0.00927 32 2S -0.00705 -0.02567 -0.04278 -0.04900 0.01064 33 2PX -0.00286 0.05736 0.02779 0.10624 0.09215 34 2PY -0.03229 0.05324 0.09088 0.11852 -0.12979 35 2PZ 0.02931 0.00670 0.00145 0.06320 0.06816 36 3S 0.03731 -0.13490 -0.42124 -0.60965 0.21418 37 3PX 0.10412 0.09739 0.04143 0.20839 0.16324 38 3PY -0.12183 0.17191 0.28536 0.36161 -0.41657 39 3PZ 0.08956 0.14258 0.09930 -0.05624 0.06581 40 4XX -0.00616 -0.00254 -0.00028 0.01177 0.00480 41 4YY 0.00152 0.00837 0.01058 -0.00098 -0.00370 42 4ZZ 0.00385 -0.00194 -0.00336 -0.00412 -0.00137 43 4XY -0.00611 -0.00278 -0.00006 -0.00301 -0.01105 44 4XZ 0.00074 0.00457 0.00074 0.00075 -0.00220 45 4YZ -0.00885 0.00204 0.00200 0.00261 -0.00308 46 4 C 1S 0.01705 -0.01316 -0.02091 0.03534 -0.01290 47 2S -0.05195 -0.00329 0.05864 -0.04740 0.00548 48 2PX 0.07317 0.07867 -0.02208 0.07290 0.23361 49 2PY -0.01133 -0.06190 -0.03946 0.01373 0.04606 50 2PZ -0.13409 -0.06389 -0.05425 0.17414 0.03249 51 3S -0.07552 0.37146 0.28526 -0.59096 0.34563 52 3PX 0.28625 0.09067 0.03617 -0.03188 0.45489 53 3PY 0.05806 -0.19986 -0.14679 0.06463 0.27755 54 3PZ -0.28772 -0.14014 -0.10148 0.54838 -0.03784 55 4XX 0.00936 0.00469 -0.00385 0.00530 -0.00112 56 4YY -0.01160 -0.00397 0.00450 0.00683 -0.00837 57 4ZZ -0.00143 -0.00129 -0.00116 -0.00195 -0.00141 58 4XY 0.01160 0.00848 0.00100 -0.00189 -0.01042 59 4XZ -0.01184 -0.00135 0.00165 -0.00687 -0.00628 60 4YZ -0.01586 -0.00298 -0.00351 -0.00923 0.00108 61 5 H 1S -0.03780 -0.02221 -0.01709 -0.00599 -0.02944 62 2S -0.34391 -0.46919 -0.37530 -0.74623 0.07270 63 6 H 1S -0.03776 -0.02222 -0.01707 0.00599 0.02940 64 2S -0.34325 -0.46934 -0.37500 0.74639 -0.07293 65 7 C 1S -0.01381 0.03206 0.02476 -0.00696 0.00054 66 2S 0.02300 -0.05366 -0.02324 0.00432 0.01583 67 2PX -0.05354 0.07399 0.01666 0.10052 0.15144 68 2PY 0.00397 -0.07115 -0.06040 0.03909 -0.03832 69 2PZ 0.02438 -0.10532 -0.09646 0.08510 0.01522 70 3S 0.16796 -0.61257 -0.45494 0.15559 -0.26812 71 3PX -0.08535 0.08293 0.08807 0.10829 0.25751 72 3PY 0.04175 -0.22512 -0.11316 -0.09496 0.05011 73 3PZ 0.04896 -0.22035 -0.18091 0.22150 0.04478 74 4XX -0.00471 0.00251 0.00057 -0.00572 0.00037 75 4YY 0.00299 -0.00255 0.00086 0.00496 -0.00778 76 4ZZ -0.00340 0.00061 0.00590 -0.00180 0.00591 77 4XY 0.00454 -0.00162 -0.00314 0.00427 0.00404 78 4XZ -0.00051 -0.00226 -0.00385 0.00438 0.00349 79 4YZ -0.00342 0.00883 0.01199 0.00337 0.00294 80 8 H 1S -0.01647 0.02477 0.05260 -0.01456 -0.00740 81 2S -0.24861 0.75346 0.57819 -0.20833 0.19641 82 9 C 1S -0.01383 0.03205 0.02477 0.00696 -0.00055 83 2S 0.02304 -0.05365 -0.02326 -0.00432 -0.01581 84 2PX -0.05331 0.07397 0.01658 -0.10050 -0.15143 85 2PY -0.00396 0.07118 0.06046 0.03909 -0.03839 86 2PZ 0.02446 -0.10529 -0.09651 -0.08510 -0.01517 87 3S 0.16819 -0.61252 -0.45503 -0.15573 0.26830 88 3PX -0.08496 0.08283 0.08796 -0.10821 -0.25754 89 3PY -0.04185 0.22520 0.11327 -0.09485 0.05003 90 3PZ 0.04910 -0.22018 -0.18112 -0.22153 -0.04467 91 4XX -0.00472 0.00251 0.00057 0.00572 -0.00037 92 4YY 0.00298 -0.00255 0.00086 -0.00496 0.00778 93 4ZZ -0.00338 0.00061 0.00589 0.00181 -0.00591 94 4XY -0.00455 0.00162 0.00314 0.00428 0.00404 95 4XZ -0.00051 -0.00226 -0.00385 -0.00438 -0.00349 96 4YZ 0.00342 -0.00883 -0.01199 0.00337 0.00295 97 10 H 1S -0.01647 0.02477 0.05261 0.01456 0.00737 98 2S -0.24865 0.75332 0.57844 0.20845 -0.19667 99 11 H 1S 0.00518 0.02757 0.03574 -0.00928 -0.03401 100 2S -0.10567 0.34534 0.59692 0.69715 -0.59384 101 12 H 1S 0.00516 0.02756 0.03575 0.00927 0.03399 102 2S -0.10597 0.34543 0.59670 -0.69741 0.59337 103 13 C 1S 0.03721 -0.00446 -0.00011 0.05304 0.02586 104 2S -0.04924 -0.01087 -0.00893 -0.03704 -0.04197 105 2PX -0.17727 -0.00089 -0.01685 -0.01339 0.01042 106 2PY 0.03669 -0.02100 -0.01263 0.02196 -0.05924 107 2PZ -0.04585 -0.09443 -0.03330 0.12574 0.01920 108 3S -0.60901 0.20234 0.10588 -1.06615 -0.28362 109 3PX -0.50185 -0.04398 -0.02177 -0.03283 -0.03850 110 3PY 0.19720 -0.09718 -0.09896 -0.15705 -0.09415 111 3PZ -0.14705 -0.25356 -0.09429 0.36940 0.11258 112 4XX 0.01386 -0.00187 -0.00191 -0.00088 -0.00496 113 4YY -0.00151 -0.00272 -0.00097 0.00549 0.01001 114 4ZZ -0.00322 0.00171 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 -0.00675 -0.00113 0.00426 -0.00406 -0.00401 118 14 H 1S 0.07125 0.00058 -0.00345 -0.00932 -0.01438 119 2S 1.01708 0.05250 0.03073 0.22152 0.01419 120 15 H 1S -0.03528 -0.01134 0.00885 0.01977 0.00601 121 2S -0.07423 -0.38639 -0.13286 0.74430 0.17939 122 16 C 1S 0.03717 -0.00444 -0.00014 -0.05304 -0.02586 123 2S -0.04921 -0.01089 -0.00891 0.03704 0.04196 124 2PX -0.17727 -0.00086 -0.01683 0.01348 -0.01035 125 2PY -0.03659 0.02103 0.01265 0.02202 -0.05922 126 2PZ -0.04593 -0.09439 -0.03333 -0.12573 -0.01914 127 3S -0.60836 0.20205 0.10632 1.06636 0.28359 128 3PX -0.50171 -0.04390 -0.02167 0.03308 0.03865 129 3PY -0.19696 0.09730 0.09894 -0.15686 -0.09416 130 3PZ -0.14739 -0.25343 -0.09439 -0.36942 -0.11235 131 4XX 0.01383 -0.00187 -0.00191 0.00088 0.00496 132 4YY -0.00151 -0.00271 -0.00097 -0.00549 -0.01002 133 4ZZ -0.00321 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 0.07118 0.00058 -0.00345 0.00930 0.01437 138 2S 1.01660 0.05252 0.03054 -0.22183 -0.01445 139 18 H 1S -0.03525 -0.01133 0.00884 -0.01976 -0.00598 140 2S -0.07461 -0.38616 -0.13312 -0.74430 -0.17899 141 19 C 1S -0.00316 0.05428 -0.10122 0.00003 0.00000 142 2S 0.00895 -0.08098 0.16327 -0.00005 0.00001 143 2PX -0.02710 0.21285 -0.19169 0.00005 0.00007 144 2PY 0.00012 0.00002 0.00009 -0.06779 0.30596 145 2PZ 0.00869 -0.11626 0.03260 -0.00002 -0.00010 146 3S 0.06193 -0.97847 1.52600 -0.00052 -0.00016 147 3PX -0.06515 0.63862 -0.48907 0.00010 0.00016 148 3PY 0.00032 0.00004 0.00021 -0.13613 0.81919 149 3PZ 0.00319 -0.33970 0.10247 -0.00006 -0.00027 150 4XX 0.00534 0.00214 -0.00665 0.00000 0.00000 151 4YY -0.00963 -0.00043 -0.00381 0.00000 -0.00001 152 4ZZ 0.00111 0.01277 -0.01111 0.00000 0.00001 153 4XY -0.00001 0.00000 -0.00001 0.00363 -0.01786 154 4XZ -0.00215 0.00488 -0.00183 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00001 0.00547 0.01540 156 20 H 1S 0.02151 0.03790 -0.05357 0.00002 0.00004 157 2S -0.02156 1.01262 -0.97455 0.00035 0.00052 158 21 H 1S 0.01690 0.04024 -0.03995 0.00001 0.00000 159 2S -0.05515 0.79022 -1.13745 0.00031 -0.00001 160 22 O 1S -0.03291 0.00749 0.00928 -0.00800 0.05794 161 2S 0.05653 -0.01015 0.00257 0.00241 -0.07431 162 2PX 0.12577 0.01542 0.02870 -0.00986 0.13120 163 2PY -0.04957 0.00427 0.01264 0.00669 0.06196 164 2PZ -0.06872 -0.01380 0.01911 0.07477 0.03519 165 3S 0.38796 -0.12536 -0.13533 0.15740 -0.76436 166 3PX 0.19666 -0.02362 0.07926 0.00789 0.18156 167 3PY -0.11225 0.04962 0.01416 -0.04137 0.18708 168 3PZ -0.12239 0.03476 0.01696 0.09064 0.05690 169 4XX -0.01109 -0.00457 0.01305 -0.00731 0.02295 170 4YY -0.00518 -0.00069 0.00834 -0.00478 0.01415 171 4ZZ -0.00699 0.00600 0.00612 0.00119 0.02700 172 4XY -0.00013 0.00287 0.00520 -0.00271 -0.00141 173 4XZ -0.00288 0.00842 -0.00777 -0.00385 -0.00705 174 4YZ 0.00217 -0.00110 0.00023 0.00053 -0.00258 175 23 O 1S -0.03295 0.00749 0.00925 0.00798 -0.05795 176 2S 0.05662 -0.01016 0.00263 -0.00239 0.07431 177 2PX 0.12574 0.01542 0.02863 0.00987 -0.13108 178 2PY 0.04966 -0.00428 -0.01260 0.00674 0.06192 179 2PZ -0.06869 -0.01377 0.01908 -0.07479 -0.03523 180 3S 0.38843 -0.12538 -0.13492 -0.15718 0.76449 181 3PX 0.19654 -0.02362 0.07915 -0.00789 -0.18138 182 3PY 0.11240 -0.04963 -0.01405 -0.04129 0.18699 183 3PZ -0.12235 0.03479 0.01690 -0.09065 -0.05693 184 4XX -0.01112 -0.00457 0.01303 0.00730 -0.02296 185 4YY -0.00518 -0.00070 0.00834 0.00478 -0.01415 186 4ZZ -0.00700 0.00600 0.00610 -0.00120 -0.02701 187 4XY 0.00013 -0.00287 -0.00520 -0.00271 -0.00142 188 4XZ -0.00288 0.00842 -0.00776 0.00385 0.00706 189 4YZ -0.00217 0.00110 -0.00023 0.00053 -0.00258 51 52 53 54 55 V V V V V Eigenvalues -- 0.15451 0.16965 0.17165 0.17519 0.18002 1 1 C 1S -0.02121 -0.02738 0.02072 -0.01733 0.04300 2 2S 0.02516 0.04252 -0.03566 0.03959 -0.05435 3 2PX -0.12090 0.09870 0.00907 -0.09306 0.01682 4 2PY 0.00867 -0.01008 -0.05540 0.04550 -0.10255 5 2PZ 0.16111 -0.05950 0.03306 0.09167 0.04329 6 3S 0.21098 0.33483 -0.28792 0.16571 -0.81963 7 3PX -0.35952 0.27936 0.01154 -0.20666 0.05413 8 3PY 0.10542 0.11291 -0.09443 0.06274 -0.41608 9 3PZ 0.38971 -0.26547 0.08967 0.18689 0.11583 10 4XX -0.00626 -0.00131 0.00263 -0.00338 0.00194 11 4YY 0.00763 -0.01122 0.00107 0.00394 -0.00580 12 4ZZ -0.00235 -0.00077 0.00287 0.00046 0.00628 13 4XY 0.00771 0.00446 0.00420 0.01254 -0.00308 14 4XZ 0.01025 -0.00107 -0.00209 0.00986 -0.01423 15 4YZ -0.02215 -0.00518 0.00051 -0.01222 -0.00690 16 2 C 1S 0.03875 0.02866 0.04006 -0.07660 -0.01474 17 2S -0.06679 -0.02471 -0.04727 0.08634 0.03573 18 2PX 0.03498 0.03414 -0.03614 0.11281 0.00565 19 2PY -0.03049 -0.14312 -0.00831 0.06739 0.00100 20 2PZ 0.03281 0.05727 0.03557 -0.03705 -0.02026 21 3S -0.55897 -0.61095 -0.70028 1.35319 0.17845 22 3PX 0.14148 0.00666 -0.14202 0.28888 0.01982 23 3PY -0.20847 -0.38638 0.01394 0.23094 0.04145 24 3PZ 0.02791 0.27394 0.09428 -0.10213 -0.03404 25 4XX 0.00244 0.00113 0.00289 -0.00415 -0.01038 26 4YY -0.00340 0.00825 -0.00324 -0.00280 0.00551 27 4ZZ 0.00726 -0.00250 0.00817 -0.00837 0.00292 28 4XY 0.00531 -0.00537 0.00067 0.00396 0.00650 29 4XZ -0.00004 0.00373 -0.00168 0.00431 -0.00254 30 4YZ 0.00441 0.00873 0.00159 -0.00135 -0.00440 31 3 C 1S 0.03875 -0.02859 0.04010 -0.07661 -0.01474 32 2S -0.06679 0.02462 -0.04732 0.08635 0.03577 33 2PX 0.03506 -0.03413 -0.03609 0.11281 0.00570 34 2PY 0.03049 -0.14308 0.00851 -0.06736 -0.00102 35 2PZ 0.03288 -0.05724 0.03565 -0.03709 -0.02020 36 3S -0.55916 0.60970 -0.70119 1.35333 0.17824 37 3PX 0.14152 -0.00667 -0.14202 0.28890 0.01974 38 3PY 0.20840 -0.38619 -0.01332 -0.23088 -0.04170 39 3PZ 0.02806 -0.27387 0.09468 -0.10228 -0.03381 40 4XX 0.00245 -0.00113 0.00289 -0.00415 -0.01037 41 4YY -0.00340 -0.00826 -0.00322 -0.00280 0.00551 42 4ZZ 0.00726 0.00252 0.00817 -0.00837 0.00292 43 4XY -0.00532 -0.00537 -0.00066 -0.00396 -0.00650 44 4XZ -0.00003 -0.00374 -0.00168 0.00431 -0.00254 45 4YZ -0.00441 0.00873 -0.00160 0.00136 0.00439 46 4 C 1S -0.02120 0.02742 0.02068 -0.01732 0.04298 47 2S 0.02514 -0.04258 -0.03559 0.03956 -0.05433 48 2PX -0.12071 -0.09870 0.00914 -0.09304 0.01693 49 2PY -0.00866 -0.00996 0.05539 -0.04550 0.10255 50 2PZ 0.16116 0.05959 0.03298 0.09169 0.04327 51 3S 0.21092 -0.33551 -0.28760 0.16548 -0.81930 52 3PX -0.35922 -0.27936 0.01180 -0.20665 0.05442 53 3PY -0.10536 0.11315 0.09415 -0.06278 0.41617 54 3PZ 0.38980 0.26574 0.08933 0.18698 0.11561 55 4XX -0.00626 0.00131 0.00263 -0.00338 0.00194 56 4YY 0.00762 0.01122 0.00106 0.00394 -0.00580 57 4ZZ -0.00235 0.00077 0.00287 0.00047 0.00628 58 4XY -0.00772 0.00446 -0.00420 -0.01254 0.00308 59 4XZ 0.01025 0.00107 -0.00209 0.00986 -0.01423 60 4YZ 0.02215 -0.00517 -0.00050 0.01221 0.00690 61 5 H 1S 0.04301 -0.00058 0.02144 0.03363 0.07034 62 2S 0.40004 -0.48652 0.35884 0.12545 0.82463 63 6 H 1S 0.04303 0.00065 0.02143 0.03363 0.07037 64 2S 0.40019 0.48744 0.35821 0.12562 0.82432 65 7 C 1S -0.01639 0.04663 -0.02164 0.03047 0.01226 66 2S 0.01241 -0.06370 0.03365 -0.05121 0.02417 67 2PX -0.00402 0.02741 0.01573 -0.00053 0.03378 68 2PY 0.03525 -0.05575 0.03169 -0.05935 -0.03635 69 2PZ 0.00915 -0.08518 0.00806 -0.01688 -0.08867 70 3S 0.32959 -0.90858 0.32187 -0.52067 -0.33633 71 3PX -0.03706 0.13779 0.00763 -0.02150 0.08917 72 3PY 0.18548 -0.00759 0.13085 -0.27136 -0.13023 73 3PZ 0.03154 -0.32740 -0.01864 -0.02346 -0.14657 74 4XX 0.00118 0.00186 -0.00199 0.00391 -0.00258 75 4YY 0.00075 -0.00015 0.00344 -0.00456 0.00514 76 4ZZ -0.00531 0.00328 -0.00519 0.00216 0.00789 77 4XY 0.00299 0.00103 -0.00293 0.00876 -0.00001 78 4XZ 0.00500 -0.00126 0.00382 -0.00320 -0.00111 79 4YZ 0.00219 -0.00103 -0.00155 -0.00329 0.00655 80 8 H 1S -0.01829 0.02214 -0.02949 0.00961 0.03449 81 2S -0.27531 0.76879 -0.23472 0.42967 0.44735 82 9 C 1S -0.01638 -0.04666 -0.02159 0.03046 0.01231 83 2S 0.01239 0.06376 0.03359 -0.05121 0.02410 84 2PX -0.00410 -0.02735 0.01579 -0.00054 0.03376 85 2PY -0.03525 -0.05581 -0.03161 0.05935 0.03639 86 2PZ 0.00909 0.08511 0.00795 -0.01683 -0.08871 87 3S 0.32951 0.90888 0.32064 -0.52049 -0.33684 88 3PX -0.03712 -0.13773 0.00781 -0.02159 0.08923 89 3PY -0.18543 -0.00789 -0.13089 0.27137 0.13039 90 3PZ 0.03130 0.32726 -0.01899 -0.02329 -0.14686 91 4XX 0.00118 -0.00187 -0.00199 0.00391 -0.00258 92 4YY 0.00076 0.00016 0.00344 -0.00457 0.00515 93 4ZZ -0.00532 -0.00328 -0.00519 0.00216 0.00788 94 4XY -0.00299 0.00103 0.00293 -0.00875 0.00001 95 4XZ 0.00500 0.00127 0.00381 -0.00320 -0.00111 96 4YZ -0.00219 -0.00103 0.00155 0.00329 -0.00655 97 10 H 1S -0.01827 -0.02216 -0.02947 0.00961 0.03451 98 2S -0.27512 -0.76887 -0.23384 0.42952 0.44790 99 11 H 1S -0.00682 -0.05584 -0.00737 -0.03198 0.01183 100 2S 0.46495 -0.83238 0.25648 -0.79442 -0.11466 101 12 H 1S -0.00681 0.05585 -0.00746 -0.03199 0.01182 102 2S 0.46492 0.83303 0.25514 -0.79431 -0.11448 103 13 C 1S -0.01074 0.05984 -0.03681 0.05104 -0.02091 104 2S 0.02906 -0.06968 0.04096 -0.04434 0.02063 105 2PX -0.16781 -0.00204 -0.04064 -0.02762 0.05110 106 2PY 0.01195 -0.10936 -0.04017 0.07657 -0.03203 107 2PZ -0.10788 0.02442 -0.01907 -0.08716 -0.11750 108 3S 0.06451 -0.95731 0.64303 -0.93538 0.43726 109 3PX -0.38131 0.03145 -0.19211 0.05688 0.02919 110 3PY -0.08436 -0.26351 -0.22591 0.37282 -0.11582 111 3PZ -0.28501 0.12384 0.02776 -0.31533 -0.33892 112 4XX -0.00287 -0.00091 -0.00004 0.00075 0.00760 113 4YY 0.00658 0.01882 0.00258 -0.00025 -0.00021 114 4ZZ -0.00428 -0.00749 -0.00905 0.01053 -0.01175 115 4XY -0.00818 0.00198 -0.00511 0.00843 0.00144 116 4XZ 0.00306 0.00185 0.00618 -0.00951 -0.00331 117 4YZ -0.00235 -0.00191 0.00157 -0.01453 -0.00899 118 14 H 1S 0.02812 0.00545 0.02546 -0.01993 0.02741 119 2S 0.59853 0.20454 -0.04706 0.47491 -0.12275 120 15 H 1S -0.02560 -0.01227 -0.01912 -0.01213 -0.06973 121 2S -0.58082 0.31252 -0.39260 0.08105 -0.69674 122 16 C 1S -0.01074 -0.05990 -0.03671 0.05105 -0.02085 123 2S 0.02907 0.06976 0.04084 -0.04433 0.02059 124 2PX -0.16778 0.00198 -0.04066 -0.02761 0.05106 125 2PY -0.01194 -0.10929 0.04031 -0.07652 0.03212 126 2PZ -0.10793 -0.02458 -0.01904 -0.08719 -0.11749 127 3S 0.06454 0.95848 0.64150 -0.93542 0.43611 128 3PX -0.38118 -0.03176 -0.19222 0.05697 0.02920 129 3PY 0.08438 -0.26303 0.22618 -0.37258 0.11625 130 3PZ -0.28520 -0.12418 0.02796 -0.31547 -0.33902 131 4XX -0.00287 0.00092 -0.00004 0.00075 0.00761 132 4YY 0.00658 -0.01881 0.00261 -0.00026 -0.00021 133 4ZZ -0.00428 0.00747 -0.00906 0.01054 -0.01175 134 4XY 0.00818 0.00200 0.00510 -0.00843 -0.00144 135 4XZ 0.00306 -0.00184 0.00618 -0.00951 -0.00331 136 4YZ 0.00235 -0.00192 -0.00156 0.01453 0.00899 137 17 H 1S 0.02813 -0.00539 0.02547 -0.01992 0.02742 138 2S 0.59853 -0.20452 -0.04655 0.47494 -0.12227 139 18 H 1S -0.02561 0.01221 -0.01913 -0.01214 -0.06974 140 2S -0.58094 -0.31360 -0.39210 0.08099 -0.69664 141 19 C 1S 0.00447 0.00000 -0.00744 -0.00631 0.07047 142 2S -0.01555 -0.00001 0.00245 -0.00615 -0.10514 143 2PX 0.07326 -0.00014 -0.12419 -0.12099 -0.19819 144 2PY 0.00011 -0.17784 0.00010 0.00000 0.00006 145 2PZ 0.13020 -0.00022 -0.41332 -0.16548 0.12573 146 3S -0.06036 0.00010 0.09735 0.12796 -0.79492 147 3PX 0.17864 -0.00034 -0.28597 -0.24421 -0.66033 148 3PY 0.00032 -0.51175 0.00026 0.00004 0.00021 149 3PZ 0.35647 -0.00055 -1.09144 -0.39791 0.46901 150 4XX -0.00247 0.00000 -0.00340 -0.00690 0.01579 151 4YY 0.00944 0.00000 -0.00478 0.00669 0.00932 152 4ZZ -0.00309 0.00000 0.00820 -0.00365 -0.01766 153 4XY -0.00001 0.01324 -0.00001 0.00000 0.00000 154 4XZ 0.00537 -0.00001 -0.00770 -0.00050 -0.01196 155 4YZ 0.00001 -0.00807 0.00000 0.00000 0.00001 156 20 H 1S -0.04091 0.00002 0.06372 -0.01909 -0.02195 157 2S -0.43814 0.00060 1.33775 0.40705 -0.24591 158 21 H 1S -0.00239 -0.00003 -0.04748 -0.03540 0.00264 159 2S 0.48064 -0.00085 -1.27626 -0.69175 0.15194 160 22 O 1S 0.04131 -0.02956 0.00054 0.02128 -0.06013 161 2S -0.06300 0.02368 -0.00533 -0.03268 0.07899 162 2PX -0.14664 -0.09035 0.05081 -0.07109 -0.00155 163 2PY 0.05489 -0.04951 0.02094 0.03340 -0.15636 164 2PZ 0.06712 0.00664 0.04659 0.10614 -0.04964 165 3S -0.52646 0.45468 -0.01368 -0.27136 0.82228 166 3PX -0.28349 -0.11352 0.10740 -0.12231 0.00579 167 3PY 0.13717 -0.13203 0.05292 0.05431 -0.33438 168 3PZ 0.11171 0.02682 0.11813 0.18262 -0.11768 169 4XX 0.01230 -0.01949 -0.00114 0.01187 -0.02082 170 4YY 0.00955 -0.01027 0.00076 0.00215 -0.01447 171 4ZZ 0.01411 -0.01685 -0.00633 0.00638 -0.02861 172 4XY -0.00208 0.00138 0.00255 -0.00072 -0.01102 173 4XZ 0.00268 0.00320 0.00602 -0.00125 -0.00633 174 4YZ -0.00644 0.00313 0.00906 0.00285 0.00412 175 23 O 1S 0.04127 0.02954 0.00052 0.02128 -0.06016 176 2S -0.06294 -0.02366 -0.00532 -0.03268 0.07902 177 2PX -0.14673 0.09039 0.05072 -0.07109 -0.00162 178 2PY -0.05484 -0.04945 -0.02091 -0.03339 0.15640 179 2PZ 0.06708 -0.00662 0.04661 0.10612 -0.04963 180 3S -0.52590 -0.45449 -0.01331 -0.27133 0.82283 181 3PX -0.28364 0.11364 0.10731 -0.12231 0.00570 182 3PY -0.13703 -0.13197 -0.05281 -0.05432 0.33451 183 3PZ 0.11166 -0.02674 0.11818 0.18260 -0.11766 184 4XX 0.01228 0.01949 -0.00116 0.01187 -0.02084 185 4YY 0.00954 0.01027 0.00075 0.00215 -0.01448 186 4ZZ 0.01409 0.01684 -0.00635 0.00637 -0.02863 187 4XY 0.00208 0.00139 -0.00255 0.00071 0.01102 188 4XZ 0.00269 -0.00320 0.00602 -0.00124 -0.00633 189 4YZ 0.00644 0.00311 -0.00907 -0.00285 -0.00412 56 57 58 59 60 V V V V V Eigenvalues -- 0.19724 0.20300 0.21251 0.24290 0.24318 1 1 C 1S -0.05191 -0.00385 0.04858 -0.01470 -0.01220 2 2S 0.07143 0.03027 -0.09900 0.03097 0.03573 3 2PX -0.05299 0.04203 0.06706 -0.04118 -0.03000 4 2PY 0.01396 0.02032 -0.14948 0.03558 0.03139 5 2PZ -0.14412 0.00064 0.03280 0.03413 -0.03668 6 3S 0.84154 -0.21168 -0.67260 0.15602 0.05633 7 3PX 0.08806 0.06385 0.07678 0.00571 -0.09245 8 3PY 0.06124 0.31895 -0.25541 0.03992 0.19888 9 3PZ -0.42820 -0.03399 0.02940 0.02961 -0.11174 10 4XX -0.00322 -0.00274 0.00243 -0.00300 -0.00196 11 4YY -0.01197 -0.00214 0.00277 0.00132 0.00173 12 4ZZ -0.00084 0.00234 0.00044 -0.00118 0.00061 13 4XY -0.00185 0.00136 -0.01313 0.00718 0.00080 14 4XZ 0.00345 0.00008 -0.00096 0.00141 0.00573 15 4YZ -0.00719 -0.00171 0.00855 -0.00368 -0.00262 16 2 C 1S 0.00058 0.05802 -0.01866 0.03492 -0.01087 17 2S -0.01447 -0.11048 0.02465 -0.04228 0.03711 18 2PX -0.00345 0.02139 0.01888 -0.15740 -0.03106 19 2PY -0.07824 -0.07859 0.04657 0.21042 -0.05234 20 2PZ -0.04759 -0.00390 -0.00185 0.12934 -0.03470 21 3S 0.01024 -0.53217 0.30082 -0.60449 -0.09132 22 3PX 0.26915 0.18468 -0.08927 -0.65740 -0.04265 23 3PY -0.33995 -0.71462 0.20186 1.02284 -0.12900 24 3PZ -0.01899 -0.06266 0.07274 0.60023 -0.43127 25 4XX -0.00408 0.00397 -0.00438 0.00466 0.00324 26 4YY 0.00064 -0.00246 -0.00223 0.00071 -0.00226 27 4ZZ 0.00293 0.01009 0.00200 -0.00082 -0.00226 28 4XY 0.00897 0.00172 0.00236 -0.00656 0.00657 29 4XZ -0.00161 -0.00982 0.00094 0.00058 -0.00078 30 4YZ -0.00412 -0.00894 -0.00325 0.00376 -0.02058 31 3 C 1S -0.00057 -0.05802 -0.01863 0.03465 0.01161 32 2S 0.01446 0.11048 0.02460 -0.04145 -0.03800 33 2PX 0.00344 -0.02136 0.01891 -0.15797 0.02766 34 2PY -0.07825 -0.07861 -0.04648 -0.20930 -0.05684 35 2PZ 0.04756 0.00388 -0.00188 0.12845 0.03750 36 3S -0.01044 0.53228 0.30039 -0.60558 0.07861 37 3PX -0.26921 -0.18453 -0.08903 -0.65785 0.02843 38 3PY -0.34009 -0.71474 -0.20139 -1.02004 -0.15094 39 3PZ 0.01902 0.06256 0.07256 0.59056 0.44423 40 4XX 0.00408 -0.00397 -0.00437 0.00473 -0.00315 41 4YY -0.00064 0.00246 -0.00223 0.00068 0.00229 42 4ZZ -0.00293 -0.01010 0.00200 -0.00088 0.00223 43 4XY 0.00897 0.00172 -0.00236 0.00643 0.00671 44 4XZ 0.00161 0.00982 0.00093 0.00057 0.00080 45 4YZ -0.00412 -0.00893 0.00326 -0.00332 -0.02067 46 4 C 1S 0.05191 0.00387 0.04855 -0.01499 0.01190 47 2S -0.07145 -0.03034 -0.09895 0.03179 -0.03509 48 2PX 0.05299 -0.04199 0.06701 -0.04186 0.02910 49 2PY 0.01396 0.02039 0.14942 -0.03625 0.03065 50 2PZ 0.14405 -0.00061 0.03278 0.03321 0.03742 51 3S -0.84143 0.21147 -0.67241 0.15775 -0.05325 52 3PX -0.08803 -0.06381 0.07668 0.00380 0.09253 53 3PY 0.06109 0.31900 0.25501 -0.04416 0.19807 54 3PZ 0.42811 0.03407 0.02929 0.02679 0.11236 55 4XX 0.00322 0.00275 0.00242 -0.00304 0.00190 56 4YY 0.01198 0.00214 0.00277 0.00135 -0.00170 57 4ZZ 0.00083 -0.00234 0.00044 -0.00116 -0.00064 58 4XY -0.00185 0.00137 0.01313 -0.00720 0.00065 59 4XZ -0.00345 -0.00008 -0.00096 0.00153 -0.00569 60 4YZ -0.00719 -0.00172 -0.00855 0.00374 -0.00254 61 5 H 1S -0.02920 -0.00184 -0.02288 0.00271 -0.01251 62 2S -0.86420 -0.15938 0.60068 -0.08180 -0.27214 63 6 H 1S 0.02917 0.00181 -0.02290 0.00241 0.01256 64 2S 0.86398 0.15961 0.60018 -0.08828 0.27056 65 7 C 1S -0.01356 -0.08144 0.00857 0.01363 -0.00867 66 2S 0.01507 0.15593 -0.01274 -0.02850 0.00955 67 2PX -0.01891 -0.06567 0.04565 0.03878 0.11761 68 2PY -0.02537 0.03851 -0.02353 -0.10041 -0.06310 69 2PZ -0.03706 0.07642 -0.03241 -0.08908 -0.09209 70 3S 0.07311 0.80290 -0.24646 -0.49604 0.28788 71 3PX -0.09666 -0.45280 0.04797 0.26869 0.33905 72 3PY -0.04515 0.40541 -0.14596 -0.40218 -0.32057 73 3PZ -0.02039 0.68207 -0.06232 -0.40401 -0.48479 74 4XX -0.00275 0.00136 0.00256 0.00213 -0.00236 75 4YY -0.00810 -0.01527 -0.00032 0.00940 -0.00664 76 4ZZ 0.00073 -0.00357 -0.00316 -0.01521 0.00879 77 4XY -0.00094 -0.00451 0.00132 -0.00574 0.00489 78 4XZ 0.00206 -0.00025 0.00112 0.00851 0.00103 79 4YZ 0.00086 0.00605 -0.00086 -0.00940 -0.00365 80 8 H 1S 0.00209 -0.04003 -0.00954 -0.03922 0.01394 81 2S 0.02006 -1.34338 0.25813 0.76548 0.68193 82 9 C 1S 0.01356 0.08144 0.00852 0.01342 0.00897 83 2S -0.01509 -0.15594 -0.01265 -0.02828 -0.01015 84 2PX 0.01891 0.06569 0.04562 0.04124 -0.11671 85 2PY -0.02537 0.03855 0.02355 0.10183 -0.06096 86 2PZ 0.03705 -0.07641 -0.03237 -0.09093 0.09018 87 3S -0.07312 -0.80298 -0.24589 -0.48949 -0.29880 88 3PX 0.09673 0.45268 0.04766 0.27560 -0.33313 89 3PY -0.04510 0.40578 0.14581 0.40939 -0.31197 90 3PZ 0.02034 -0.68194 -0.06200 -0.41381 0.47610 91 4XX 0.00275 -0.00136 0.00256 0.00207 0.00240 92 4YY 0.00809 0.01527 -0.00034 0.00924 0.00684 93 4ZZ -0.00074 0.00357 -0.00316 -0.01501 -0.00911 94 4XY -0.00094 -0.00452 -0.00132 0.00564 0.00501 95 4XZ -0.00206 0.00025 0.00111 0.00852 -0.00084 96 4YZ 0.00087 0.00605 0.00086 0.00948 -0.00343 97 10 H 1S -0.00211 0.04001 -0.00955 -0.03889 -0.01479 98 2S -0.02002 1.34341 0.25746 0.77960 -0.66535 99 11 H 1S 0.00845 -0.03283 -0.01908 -0.00890 0.02679 100 2S -0.36713 -1.00409 -0.35715 -0.93269 -0.07525 101 12 H 1S -0.00845 0.03281 -0.01910 -0.00838 -0.02697 102 2S 0.36713 1.00397 -0.35790 -0.93404 0.05519 103 13 C 1S -0.09118 0.02791 -0.00938 -0.04391 -0.05523 104 2S 0.06290 -0.07104 0.00256 0.02760 0.06327 105 2PX 0.17534 -0.00051 0.02549 -0.09754 -0.20255 106 2PY 0.03145 0.07778 -0.01903 -0.04016 0.25377 107 2PZ 0.05799 0.00879 -0.05159 0.06869 -0.02290 108 3S 1.81723 -0.05395 0.24783 0.97573 0.91501 109 3PX 0.49523 -0.16656 -0.04076 -0.63487 -0.81779 110 3PY 0.46498 0.46362 -0.02955 -0.24578 1.08483 111 3PZ 0.37427 0.19110 -0.10875 0.64535 -0.05581 112 4XX -0.00349 0.00390 0.00459 -0.01001 0.00589 113 4YY -0.01318 0.00020 -0.00162 0.00193 -0.02272 114 4ZZ -0.00485 0.00575 -0.00571 -0.00023 0.00880 115 4XY -0.00358 0.00078 0.00328 -0.00847 0.00639 116 4XZ 0.00232 -0.00509 0.00017 0.02492 0.00677 117 4YZ -0.00325 -0.00259 -0.00857 0.01166 -0.00208 118 14 H 1S -0.00809 0.01987 0.01886 0.04104 0.04966 119 2S -1.16688 0.37612 -0.02343 0.12616 0.96522 120 15 H 1S 0.00075 0.02879 -0.03636 0.07034 0.02670 121 2S -0.04315 0.42272 -0.30469 0.11832 -0.14934 122 16 C 1S 0.09118 -0.02791 -0.00938 -0.04511 0.05427 123 2S -0.06292 0.07104 0.00253 0.02896 -0.06265 124 2PX -0.17534 0.00051 0.02547 -0.10198 0.20037 125 2PY 0.03144 0.07779 0.01900 0.03483 0.25462 126 2PZ -0.05797 -0.00879 -0.05160 0.06804 0.02451 127 3S -1.81721 0.05411 0.24817 0.99557 -0.89361 128 3PX -0.49531 0.16651 -0.04094 -0.65300 0.80377 129 3PY 0.46506 0.46375 0.02922 0.22265 1.09005 130 3PZ -0.37397 -0.19093 -0.10873 0.64345 0.07018 131 4XX 0.00349 -0.00390 0.00460 -0.00990 -0.00610 132 4YY 0.01318 -0.00020 -0.00163 0.00146 0.02276 133 4ZZ 0.00485 -0.00575 -0.00570 -0.00005 -0.00881 134 4XY -0.00358 0.00077 -0.00328 0.00831 0.00657 135 4XZ -0.00232 0.00509 0.00017 0.02506 -0.00624 136 4YZ -0.00325 -0.00258 0.00857 -0.01161 -0.00232 137 17 H 1S 0.00809 -0.01986 0.01889 0.04208 -0.04876 138 2S 1.16691 -0.37616 -0.02316 0.14711 -0.96235 139 18 H 1S -0.00072 -0.02880 -0.03635 0.07086 -0.02517 140 2S 0.04339 -0.42286 -0.30471 0.11399 0.15172 141 19 C 1S -0.00002 -0.00004 -0.11819 0.00799 0.00008 142 2S 0.00004 0.00006 0.18984 -0.02421 -0.00024 143 2PX 0.00006 0.00009 0.23619 -0.03423 -0.00035 144 2PY -0.02595 -0.03023 0.00002 0.00064 -0.05933 145 2PZ 0.00001 -0.00005 0.00880 0.04432 0.00048 146 3S 0.00024 0.00049 1.61130 -0.09485 -0.00086 147 3PX 0.00018 0.00033 0.92933 -0.05210 -0.00048 148 3PY 0.01402 -0.21543 0.00000 0.00217 -0.20290 149 3PZ 0.00000 -0.00019 -0.10535 0.11783 0.00126 150 4XX 0.00000 0.00000 -0.00113 -0.00294 -0.00003 151 4YY 0.00000 -0.00001 -0.02811 0.00801 0.00008 152 4ZZ 0.00001 0.00001 0.02830 -0.00730 -0.00008 153 4XY -0.00036 0.00227 0.00000 -0.00006 0.00526 154 4XZ 0.00000 0.00000 0.01328 -0.00177 -0.00002 155 4YZ 0.00531 -0.00119 0.00000 -0.00001 0.00037 156 20 H 1S 0.00001 0.00003 0.04826 -0.02839 -0.00030 157 2S -0.00010 0.00004 -0.49722 -0.11704 -0.00133 158 21 H 1S 0.00001 0.00001 0.04472 -0.00891 -0.00009 159 2S 0.00006 -0.00007 0.01723 0.08208 0.00088 160 22 O 1S 0.00302 -0.00576 0.03321 0.00518 -0.00174 161 2S -0.00956 0.00166 -0.03135 -0.02444 -0.00511 162 2PX -0.00776 -0.03858 0.16269 -0.06618 -0.05287 163 2PY 0.02382 -0.01743 0.21561 -0.02114 -0.01327 164 2PZ 0.04719 0.01210 -0.13278 0.01008 0.03872 165 3S -0.00462 0.11717 -0.53468 -0.00092 0.04984 166 3PX 0.00153 -0.06955 0.31833 -0.08489 -0.08252 167 3PY 0.00405 -0.06774 0.47988 -0.03351 -0.04654 168 3PZ 0.07384 0.01840 -0.23588 0.02471 0.07582 169 4XX -0.00325 -0.00254 0.00765 0.00209 -0.00450 170 4YY -0.00282 0.00025 0.01361 -0.00674 -0.00188 171 4ZZ 0.00685 -0.00602 0.01906 -0.00283 -0.00115 172 4XY -0.00372 0.00213 0.00367 -0.00089 0.00089 173 4XZ -0.00372 0.00093 0.01160 -0.00225 -0.00078 174 4YZ 0.00211 -0.00105 -0.00748 0.00186 -0.00034 175 23 O 1S -0.00300 0.00579 0.03323 0.00513 0.00186 176 2S 0.00954 -0.00171 -0.03137 -0.02455 0.00458 177 2PX 0.00780 0.03868 0.16265 -0.06730 0.05147 178 2PY 0.02376 -0.01758 -0.21559 0.02140 -0.01284 179 2PZ -0.04722 -0.01216 -0.13277 0.01096 -0.03852 180 3S 0.00438 -0.11765 -0.53489 0.00025 -0.04991 181 3PX -0.00145 0.06974 0.31827 -0.08659 0.08075 182 3PY 0.00391 -0.06809 -0.47985 0.03450 -0.04588 183 3PZ -0.07388 -0.01849 -0.23586 0.02638 -0.07533 184 4XX 0.00325 0.00254 0.00765 0.00199 0.00454 185 4YY 0.00283 -0.00024 0.01361 -0.00678 0.00174 186 4ZZ -0.00684 0.00603 0.01907 -0.00285 0.00109 187 4XY -0.00372 0.00212 -0.00367 0.00087 0.00091 188 4XZ 0.00372 -0.00092 0.01160 -0.00228 0.00073 189 4YZ 0.00212 -0.00105 0.00748 -0.00185 -0.00038 61 62 63 64 65 V V V V V Eigenvalues -- 0.24789 0.30577 0.31743 0.32868 0.37585 1 1 C 1S -0.04397 0.01573 -0.00553 0.01646 -0.10929 2 2S 0.08047 -0.02063 0.02753 0.02447 0.10565 3 2PX -0.05159 0.03567 -0.00345 -0.14072 -0.11458 4 2PY -0.00205 0.01255 -0.01323 0.23686 -0.16473 5 2PZ -0.11191 0.08273 -0.03873 0.09511 0.24870 6 3S 0.76714 -0.31116 0.13360 -1.23622 2.60534 7 3PX 0.10684 -0.13947 0.05289 -0.67960 -1.08505 8 3PY -0.16415 0.05987 0.08760 1.77563 -1.84317 9 3PZ -0.44627 0.23759 -0.00800 0.36205 1.04297 10 4XX -0.00363 0.00040 0.00157 -0.00173 0.01134 11 4YY -0.00763 0.00533 0.00594 0.02372 -0.02631 12 4ZZ 0.00130 0.00168 -0.00284 -0.00711 0.00872 13 4XY -0.00037 -0.00089 0.00608 -0.00492 0.00248 14 4XZ 0.00694 -0.00197 -0.00530 0.01626 0.01081 15 4YZ -0.00414 0.00114 0.00177 -0.00045 0.00496 16 2 C 1S -0.02259 -0.05269 0.05190 -0.01304 -0.00626 17 2S 0.02686 0.06032 -0.04469 -0.01092 -0.06161 18 2PX 0.01655 0.16505 0.06284 0.05344 -0.00464 19 2PY -0.02339 -0.03920 0.12544 0.02923 0.00237 20 2PZ -0.05199 -0.02403 -0.22902 0.01026 -0.01490 21 3S 0.61992 1.30220 -1.52007 0.39199 0.48285 22 3PX -0.00448 0.63348 0.41236 0.00983 -0.00139 23 3PY -0.09788 -0.09391 0.87584 -0.10854 -0.31421 24 3PZ -0.12135 -0.28394 -1.42302 0.09661 0.19150 25 4XX 0.00045 -0.00791 -0.00034 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 0.00892 0.00472 -0.01042 0.01102 29 4XZ 0.00451 0.01095 0.00359 0.00040 0.00053 30 4YZ 0.00072 -0.01670 -0.01762 0.00295 0.00668 31 3 C 1S 0.02261 0.05273 0.05186 0.01300 0.00628 32 2S -0.02689 -0.06035 -0.04467 0.01098 0.06159 33 2PX -0.01666 -0.16495 0.06293 -0.05352 0.00465 34 2PY -0.02363 -0.03934 -0.12532 0.02931 0.00236 35 2PZ 0.05212 0.02389 -0.22906 -0.01001 0.01479 36 3S -0.62011 -1.30337 -1.51901 -0.39075 -0.48329 37 3PX 0.00398 -0.63305 0.41298 -0.01005 0.00163 38 3PY -0.09888 -0.09480 -0.87521 -0.10780 -0.31436 39 3PZ 0.12185 0.28296 -1.42318 -0.09546 -0.19192 40 4XX -0.00045 0.00790 -0.00035 -0.01060 -0.00651 41 4YY -0.01374 -0.01971 -0.00194 0.00875 0.00471 42 4ZZ 0.01529 0.01836 0.00956 0.00543 0.00785 43 4XY -0.01026 0.00893 -0.00474 -0.01042 0.01101 44 4XZ -0.00452 -0.01094 0.00359 -0.00041 -0.00052 45 4YZ 0.00071 -0.01670 0.01763 0.00294 0.00668 46 4 C 1S 0.04398 -0.01575 -0.00555 -0.01645 0.10929 47 2S -0.08046 0.02067 0.02751 -0.02445 -0.10566 48 2PX 0.05160 -0.03569 -0.00332 0.14075 0.11457 49 2PY -0.00202 0.01254 0.01346 0.23686 -0.16473 50 2PZ 0.11189 -0.08274 -0.03869 -0.09502 -0.24875 51 3S -0.76730 0.31139 0.13481 1.23600 -2.60532 52 3PX -0.10682 0.13952 0.05318 0.67968 1.08500 53 3PY -0.16417 0.05979 -0.08585 1.77576 -1.84299 54 3PZ 0.44623 -0.23758 -0.00795 -0.36172 -1.04349 55 4XX 0.00363 -0.00040 0.00157 0.00172 -0.01134 56 4YY 0.00764 -0.00533 0.00592 -0.02372 0.02631 57 4ZZ -0.00130 -0.00168 -0.00283 0.00711 -0.00871 58 4XY -0.00036 -0.00089 -0.00608 -0.00492 0.00248 59 4XZ -0.00695 0.00197 -0.00532 -0.01626 -0.01081 60 4YZ -0.00414 0.00114 -0.00177 -0.00045 0.00496 61 5 H 1S -0.03617 0.02344 0.00048 -0.04908 -0.07986 62 2S -0.69435 0.35889 -0.21860 -0.30151 1.11696 63 6 H 1S 0.03619 -0.02345 0.00054 0.04910 0.07987 64 2S 0.69446 -0.35916 -0.21781 0.30172 -1.11716 65 7 C 1S -0.01995 -0.04519 -0.06141 0.01584 0.01480 66 2S 0.01986 0.05052 0.04011 -0.03192 -0.00786 67 2PX -0.03738 -0.06464 0.03422 -0.03045 0.01097 68 2PY -0.06454 -0.19070 0.04314 0.01172 -0.02409 69 2PZ 0.10274 -0.02049 -0.14397 0.04153 0.04374 70 3S 0.47173 1.31486 2.01117 -0.39234 -0.65551 71 3PX -0.21294 -0.24026 0.29158 -0.08923 -0.06453 72 3PY -0.25126 -1.30151 0.74379 0.15857 0.23448 73 3PZ 0.44780 0.07410 -1.18439 0.20545 0.43575 74 4XX 0.00195 0.00435 0.00310 0.00270 0.00744 75 4YY -0.01177 -0.02229 0.00822 0.00180 -0.00673 76 4ZZ 0.00581 0.01555 -0.02128 -0.00652 -0.00175 77 4XY -0.00184 0.00179 -0.01164 -0.00156 0.00107 78 4XZ -0.00624 -0.01613 -0.00159 -0.00121 0.01036 79 4YZ 0.00580 0.00176 0.03135 -0.00043 0.00212 80 8 H 1S 0.02292 0.06794 0.08766 0.00281 -0.02644 81 2S -0.45912 0.17262 0.19508 -0.12665 -0.18597 82 9 C 1S 0.01996 0.04515 -0.06144 -0.01579 -0.01482 83 2S -0.01987 -0.05048 0.04017 0.03189 0.00786 84 2PX 0.03742 0.06473 0.03419 0.03040 -0.01096 85 2PY -0.06441 -0.19072 -0.04292 0.01175 -0.02406 86 2PZ -0.10283 0.02032 -0.14398 -0.04144 -0.04374 87 3S -0.47223 -1.31342 2.01201 0.39066 0.65608 88 3PX 0.21321 0.24086 0.29159 0.08891 0.06452 89 3PY -0.25069 -1.30193 -0.74229 0.15932 0.23436 90 3PZ -0.44818 -0.07533 -1.18427 -0.20442 -0.43601 91 4XX -0.00195 -0.00435 0.00309 -0.00270 -0.00744 92 4YY 0.01177 0.02230 0.00822 -0.00181 0.00673 93 4ZZ -0.00582 -0.01557 -0.02128 0.00653 0.00174 94 4XY -0.00185 0.00178 0.01163 -0.00158 0.00108 95 4XZ 0.00625 0.01613 -0.00159 0.00120 -0.01036 96 4YZ 0.00582 0.00175 -0.03135 -0.00040 0.00211 97 10 H 1S -0.02296 -0.06788 0.08771 -0.00289 0.02646 98 2S 0.45978 -0.17243 0.19514 0.12652 0.18597 99 11 H 1S -0.06993 -0.07949 -0.02795 0.03991 0.00379 100 2S -0.00813 0.10503 -0.41946 0.12480 -0.15014 101 12 H 1S 0.06993 0.07946 -0.02805 -0.03989 -0.00381 102 2S 0.00713 -0.10532 -0.41955 -0.12454 0.15016 103 13 C 1S -0.01096 -0.01792 0.01192 -0.00337 0.00384 104 2S 0.00011 0.02395 -0.00977 -0.00578 -0.01644 105 2PX -0.12727 -0.09746 0.00804 0.07064 0.00514 106 2PY -0.19868 -0.14032 0.07228 -0.04719 0.02481 107 2PZ -0.18133 0.24947 -0.03190 -0.02270 0.02770 108 3S 0.25348 0.26996 -0.49712 0.19240 0.07185 109 3PX -0.65389 -0.41276 0.11301 0.05727 0.02041 110 3PY -0.70969 -0.52226 0.29494 -0.22130 0.12658 111 3PZ -0.61562 1.00775 0.12883 -0.02518 0.17228 112 4XX -0.00762 0.00338 -0.00197 0.01236 0.00457 113 4YY 0.01256 0.00851 0.01261 0.00219 -0.00102 114 4ZZ -0.01054 -0.01303 -0.01021 -0.01118 0.00075 115 4XY 0.00378 0.00259 0.02351 -0.00267 0.00149 116 4XZ 0.00331 0.01072 0.00383 0.00301 -0.00017 117 4YZ 0.00447 -0.00440 -0.00492 0.00143 0.00076 118 14 H 1S 0.00581 0.01382 -0.04456 0.02869 0.01231 119 2S 0.47123 -0.15885 0.07161 -0.25753 -0.02319 120 15 H 1S -0.06261 -0.00501 -0.03235 -0.04674 0.00193 121 2S -1.30609 0.62467 0.18476 -0.23532 0.19378 122 16 C 1S 0.01093 0.01793 0.01192 0.00336 -0.00383 123 2S -0.00008 -0.02396 -0.00977 0.00581 0.01643 124 2PX 0.12716 0.09752 0.00800 -0.07068 -0.00514 125 2PY -0.19871 -0.14028 -0.07216 -0.04719 0.02481 126 2PZ 0.18134 -0.24953 -0.03170 0.02267 -0.02769 127 3S -0.25270 -0.27042 -0.49717 -0.19203 -0.07200 128 3PX 0.65337 0.41302 0.11294 -0.05741 -0.02038 129 3PY -0.70966 -0.52207 -0.29464 -0.22106 0.12656 130 3PZ 0.61594 -1.00780 0.12968 0.02497 -0.17223 131 4XX 0.00761 -0.00338 -0.00197 -0.01236 -0.00458 132 4YY -0.01256 -0.00849 0.01261 -0.00219 0.00102 133 4ZZ 0.01054 0.01301 -0.01021 0.01119 -0.00075 134 4XY 0.00379 0.00257 -0.02351 -0.00266 0.00149 135 4XZ -0.00330 -0.01072 0.00382 -0.00302 0.00017 136 4YZ 0.00444 -0.00441 0.00494 0.00141 0.00077 137 17 H 1S -0.00577 -0.01387 -0.04456 -0.02866 -0.01234 138 2S -0.47109 0.15901 0.07142 0.25758 0.02321 139 18 H 1S 0.06266 0.00501 -0.03235 0.04679 -0.00194 140 2S 1.30616 -0.62452 0.18558 0.23510 -0.19372 141 19 C 1S 0.00000 0.00000 -0.00291 -0.00001 -0.00001 142 2S 0.00001 -0.00001 -0.00490 0.00001 0.00000 143 2PX 0.00001 -0.00001 0.00337 0.00001 0.00001 144 2PY -0.02141 -0.00189 -0.00001 -0.03253 -0.34542 145 2PZ 0.00000 -0.00001 -0.00930 -0.00001 -0.00003 146 3S 0.00001 0.00005 0.02543 0.00014 0.00011 147 3PX 0.00003 0.00003 0.04977 0.00012 0.00008 148 3PY 0.08062 -0.01692 -0.00037 -0.94190 0.13289 149 3PZ 0.00004 -0.00003 -0.02529 -0.00005 -0.00005 150 4XX 0.00000 0.00000 -0.00107 0.00000 0.00000 151 4YY 0.00000 0.00000 -0.00498 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00101 0.00000 0.00000 153 4XY -0.00121 -0.00071 0.00000 0.01231 0.02169 154 4XZ 0.00000 0.00000 0.00178 0.00000 0.00001 155 4YZ 0.00467 0.00091 0.00000 0.00448 -0.00613 156 20 H 1S 0.00000 -0.00001 0.00405 0.00000 0.00001 157 2S -0.00003 0.00002 0.02605 -0.00004 0.00003 158 21 H 1S 0.00001 0.00001 0.00936 0.00001 0.00002 159 2S 0.00003 -0.00003 0.00357 0.00002 -0.00002 160 22 O 1S 0.00147 0.00156 0.00071 0.02052 0.03944 161 2S -0.01865 0.01698 -0.00104 -0.05547 -0.02454 162 2PX -0.00887 0.00540 0.00408 -0.21010 -0.19609 163 2PY 0.03112 0.00190 0.01642 -0.07453 0.00618 164 2PZ 0.03826 -0.00242 -0.01071 0.13828 0.12039 165 3S 0.05976 -0.10216 -0.02470 -0.19575 -0.93450 166 3PX 0.05484 -0.04174 -0.00480 -0.50965 -0.38660 167 3PY 0.02174 -0.00085 -0.00428 -0.20642 0.29362 168 3PZ 0.02752 0.00810 -0.00094 0.33752 0.26319 169 4XX -0.00186 0.00650 -0.00258 -0.00338 0.01618 170 4YY -0.00868 0.00745 0.00171 0.00974 0.00149 171 4ZZ 0.00262 0.00356 0.00177 -0.00278 0.02686 172 4XY -0.00533 -0.00117 -0.00084 0.02203 -0.02847 173 4XZ -0.00537 0.00134 0.00106 -0.00175 0.01164 174 4YZ 0.00365 -0.00513 0.00050 -0.01349 0.00895 175 23 O 1S -0.00148 -0.00156 0.00070 -0.02052 -0.03944 176 2S 0.01865 -0.01699 -0.00099 0.05548 0.02453 177 2PX 0.00888 -0.00541 0.00423 0.21010 0.19609 178 2PY 0.03112 0.00187 -0.01648 -0.07453 0.00618 179 2PZ -0.03829 0.00244 -0.01082 -0.13832 -0.12042 180 3S -0.05973 0.10207 -0.02476 0.19565 0.93449 181 3PX -0.05481 0.04172 -0.00448 0.50966 0.38665 182 3PY 0.02174 -0.00087 0.00406 -0.20645 0.29360 183 3PZ -0.02755 -0.00808 -0.00117 -0.33764 -0.26319 184 4XX 0.00186 -0.00650 -0.00257 0.00339 -0.01617 185 4YY 0.00868 -0.00745 0.00171 -0.00973 -0.00150 186 4ZZ -0.00263 -0.00356 0.00178 0.00277 -0.02685 187 4XY -0.00533 -0.00117 0.00086 0.02203 -0.02847 188 4XZ 0.00538 -0.00134 0.00107 0.00176 -0.01164 189 4YZ 0.00365 -0.00513 -0.00051 -0.01349 0.00896 66 67 68 69 70 V V V V V Eigenvalues -- 0.43552 0.47078 0.48268 0.48732 0.50573 1 1 C 1S -0.01373 -0.00811 -0.01265 0.00986 0.01874 2 2S 0.03212 -0.19212 0.08230 0.04551 -0.10562 3 2PX -0.05427 -0.08901 -0.13682 -0.15292 0.04688 4 2PY 0.01511 0.31210 0.03329 -0.03264 -0.15508 5 2PZ 0.00704 0.19939 0.02998 -0.18422 -0.25122 6 3S 0.22163 0.04014 -0.02823 -0.00016 0.07820 7 3PX 0.07286 0.10068 0.13454 0.26844 -0.00677 8 3PY -0.00483 -0.39974 0.15568 0.11742 0.13892 9 3PZ -0.00625 -0.28643 -0.04608 0.14240 0.28010 10 4XX 0.00092 0.01304 0.01045 0.01252 -0.01141 11 4YY 0.00053 -0.06762 0.00202 0.00045 -0.00389 12 4ZZ -0.00005 0.01002 -0.00933 0.00679 0.01965 13 4XY 0.00125 -0.00024 0.00384 0.00750 -0.01783 14 4XZ 0.00355 0.03391 0.00251 -0.01448 -0.01265 15 4YZ -0.00073 -0.00280 -0.00341 -0.01020 0.00186 16 2 C 1S 0.07624 0.00675 0.04854 0.01031 -0.00191 17 2S -0.06354 -0.11359 0.00604 0.03889 -0.02974 18 2PX -0.08882 0.10265 0.12969 -0.14277 0.01791 19 2PY 0.12632 0.06460 0.06708 -0.04998 -0.03005 20 2PZ 0.16752 -0.08941 -0.11056 0.09101 -0.30094 21 3S -2.15785 -0.00972 -2.35303 -0.27666 -0.19029 22 3PX -0.72293 -0.04451 0.78414 0.34766 -0.10235 23 3PY 1.79894 -0.04564 1.08263 0.24942 0.14207 24 3PZ 0.26002 0.15860 -2.28323 -0.26439 0.48259 25 4XX 0.00393 -0.01017 -0.01328 -0.00325 0.02660 26 4YY 0.00238 0.00730 -0.00982 -0.00005 -0.00480 27 4ZZ -0.01308 -0.00748 0.02342 0.01631 -0.01567 28 4XY -0.00540 0.00747 0.00470 0.01586 -0.01496 29 4XZ 0.00925 0.01511 0.01110 0.01679 0.00320 30 4YZ -0.01644 0.01784 -0.01282 -0.02502 0.02608 31 3 C 1S -0.07624 0.00679 -0.04852 0.01041 -0.00189 32 2S 0.06359 -0.11353 -0.00605 0.03887 -0.02982 33 2PX 0.08871 0.10284 -0.12978 -0.14252 0.01788 34 2PY 0.12643 -0.06459 0.06708 0.04977 0.03008 35 2PZ -0.16752 -0.08956 0.11061 0.09094 -0.30093 36 3S 2.15772 -0.01226 2.35269 -0.28112 -0.19114 37 3PX 0.72246 -0.04326 -0.78393 0.34893 -0.10222 38 3PY 1.79918 0.04465 1.08152 -0.25153 -0.14277 39 3PZ -0.25973 0.15566 2.28361 -0.26875 0.48196 40 4XX -0.00392 -0.01018 0.01326 -0.00326 0.02659 41 4YY -0.00237 0.00729 0.00985 -0.00009 -0.00479 42 4ZZ 0.01307 -0.00746 -0.02339 0.01636 -0.01568 43 4XY -0.00539 -0.00749 0.00469 -0.01587 0.01496 44 4XZ -0.00925 0.01512 -0.01106 0.01681 0.00322 45 4YZ -0.01644 -0.01781 -0.01280 0.02505 -0.02607 46 4 C 1S 0.01374 -0.00814 0.01268 0.00985 0.01873 47 2S -0.03204 -0.19208 -0.08242 0.04572 -0.10555 48 2PX 0.05427 -0.08912 0.13643 -0.15318 0.04675 49 2PY 0.01523 -0.31208 0.03309 0.03255 0.15516 50 2PZ -0.00716 0.19941 -0.03012 -0.18414 -0.25122 51 3S -0.22167 0.04069 0.02818 -0.00060 0.07824 52 3PX -0.07275 0.10061 -0.13385 0.26873 -0.00663 53 3PY -0.00496 0.39999 0.15582 -0.11790 -0.13891 54 3PZ 0.00635 -0.28608 0.04605 0.14209 0.28003 55 4XX -0.00093 0.01306 -0.01041 0.01253 -0.01140 56 4YY -0.00051 -0.06763 -0.00208 0.00047 -0.00390 57 4ZZ 0.00005 0.01001 0.00935 0.00677 0.01965 58 4XY 0.00125 0.00022 0.00383 -0.00750 0.01784 59 4XZ -0.00357 0.03391 -0.00251 -0.01448 -0.01265 60 4YZ -0.00073 0.00279 -0.00339 0.01021 -0.00186 61 5 H 1S -0.02022 -0.12538 -0.04235 0.08180 0.11494 62 2S -0.14690 0.00095 -0.22690 -0.14787 0.09059 63 6 H 1S 0.02030 -0.12545 0.04238 0.08173 0.11491 64 2S 0.14685 0.00103 0.22662 -0.14843 0.09050 65 7 C 1S -0.09086 -0.00822 -0.03935 -0.01123 -0.00340 66 2S 0.02612 -0.05825 0.01488 -0.16111 -0.30046 67 2PX 0.08715 0.17999 0.01958 0.17620 -0.01688 68 2PY -0.17877 -0.04537 0.21619 0.25556 -0.10632 69 2PZ -0.06275 0.12373 -0.19480 -0.06986 0.17620 70 3S 3.40746 0.14624 1.77316 0.41864 0.32090 71 3PX 0.60522 -0.14838 0.49466 -0.20032 0.03201 72 3PY -2.40419 0.15966 1.52111 -0.30224 0.17415 73 3PZ -1.28386 -0.14645 -2.38723 0.03483 -0.18669 74 4XX 0.00366 0.00116 0.00033 0.00930 0.00716 75 4YY -0.01033 0.00331 0.02144 -0.05330 -0.02520 76 4ZZ 0.00674 -0.02075 -0.01184 0.00059 -0.04692 77 4XY 0.00265 -0.00773 0.00231 0.00505 -0.00580 78 4XZ -0.00370 0.00285 -0.00766 0.00931 0.02640 79 4YZ -0.01068 0.01671 -0.00624 -0.02106 0.00617 80 8 H 1S -0.04304 -0.00058 -0.03519 -0.10840 -0.10297 81 2S 0.99322 -0.08117 0.48795 -0.03014 -0.04178 82 9 C 1S 0.09086 -0.00824 0.03933 -0.01131 -0.00342 83 2S -0.02619 -0.05823 -0.01528 -0.16104 -0.30043 84 2PX -0.08715 0.17995 -0.01910 0.17626 -0.01694 85 2PY -0.17887 0.04507 0.21575 -0.25590 0.10623 86 2PZ 0.06268 0.12349 0.19493 -0.07032 0.17614 87 3S -3.40732 0.14755 -1.77256 0.42240 0.32177 88 3PX -0.60446 -0.14786 -0.49574 -0.19930 0.03234 89 3PY -2.40464 -0.16222 1.52084 0.29990 -0.17418 90 3PZ 1.28324 -0.14913 2.38764 0.03035 -0.18755 91 4XX -0.00365 0.00115 -0.00031 0.00930 0.00716 92 4YY 0.01031 0.00336 -0.02154 -0.05326 -0.02519 93 4ZZ -0.00674 -0.02077 0.01180 0.00059 -0.04692 94 4XY 0.00265 0.00772 0.00232 -0.00503 0.00581 95 4XZ 0.00371 0.00285 0.00768 0.00927 0.02640 96 4YZ -0.01067 -0.01670 -0.00622 0.02106 -0.00615 97 10 H 1S 0.04302 -0.00059 0.03493 -0.10842 -0.10298 98 2S -0.99323 -0.08081 -0.48813 -0.02901 -0.04149 99 11 H 1S -0.08706 0.05091 0.03841 -0.01644 -0.04428 100 2S 0.73450 0.00388 0.27728 -0.04380 -0.05329 101 12 H 1S 0.08706 0.05099 -0.03834 -0.01638 -0.04426 102 2S -0.73446 0.00403 -0.27732 -0.04315 -0.05310 103 13 C 1S 0.05513 -0.00113 0.01134 0.00268 0.00001 104 2S 0.01998 -0.05976 -0.00346 -0.03140 -0.02584 105 2PX 0.10087 0.13100 -0.11092 0.09588 -0.10965 106 2PY 0.03745 -0.13576 -0.20414 0.18414 -0.18493 107 2PZ -0.04933 0.07604 0.06173 -0.08315 -0.07395 108 3S -1.77135 0.12260 -0.10738 -0.00939 0.18527 109 3PX 1.19936 -0.12329 -0.31834 -0.10187 0.06930 110 3PY -0.28915 0.11975 -1.16079 -0.16027 0.20122 111 3PZ -1.29986 -0.12813 -0.01364 0.13441 0.09855 112 4XX 0.01213 0.02859 -0.02010 -0.00498 -0.00667 113 4YY -0.00252 -0.02827 0.00832 0.02647 -0.03810 114 4ZZ -0.00423 -0.01173 0.01226 -0.02124 0.04464 115 4XY -0.00208 -0.01468 -0.00867 -0.00407 0.02391 116 4XZ -0.02779 0.00251 -0.00735 0.01477 -0.02429 117 4YZ -0.00111 -0.01623 0.00117 0.00477 0.00335 118 14 H 1S -0.04493 0.11385 -0.06250 0.00739 -0.11361 119 2S -0.28598 -0.09336 0.03028 -0.03071 0.04434 120 15 H 1S -0.06896 -0.07662 0.05927 -0.02483 0.12950 121 2S -0.25757 -0.03259 -0.21482 0.05812 -0.04953 122 16 C 1S -0.05512 -0.00112 -0.01133 0.00271 0.00002 123 2S -0.01997 -0.05975 0.00333 -0.03143 -0.02584 124 2PX -0.10092 0.13077 0.11124 0.09577 -0.10968 125 2PY 0.03742 0.13593 -0.20407 -0.18369 0.18501 126 2PZ 0.04928 0.07623 -0.06186 -0.08310 -0.07389 127 3S 1.77129 0.12271 0.10764 -0.00975 0.18506 128 3PX -1.19945 -0.12381 0.31824 -0.10236 0.06940 129 3PY -0.28984 -0.11826 -1.16076 0.16238 -0.20097 130 3PZ 1.29957 -0.12782 0.01339 0.13422 0.09823 131 4XX -0.01215 0.02855 0.02015 -0.00502 -0.00666 132 4YY 0.00251 -0.02828 -0.00835 0.02649 -0.03810 133 4ZZ 0.00425 -0.01169 -0.01229 -0.02122 0.04464 134 4XY -0.00209 0.01469 -0.00866 0.00408 -0.02390 135 4XZ 0.02779 0.00252 0.00738 0.01475 -0.02432 136 4YZ -0.00110 0.01622 0.00117 -0.00474 -0.00339 137 17 H 1S 0.04494 0.11376 0.06267 0.00727 -0.11366 138 2S 0.28598 -0.09326 -0.03047 -0.03074 0.04432 139 18 H 1S 0.06895 -0.07649 -0.05933 -0.02474 0.12949 140 2S 0.25755 -0.03263 0.21483 0.05768 -0.04967 141 19 C 1S 0.00000 0.00507 0.00001 0.00298 0.01419 142 2S 0.00001 -0.28778 -0.00043 -0.24090 -0.11596 143 2PX -0.00002 -0.37678 -0.00073 -0.46279 -0.23469 144 2PY -0.07965 0.00007 -0.21612 0.00020 0.00012 145 2PZ -0.00004 0.16385 0.00004 -0.04638 -0.07759 146 3S -0.00001 0.77698 0.00108 0.56219 0.14317 147 3PX 0.00005 0.81103 0.00165 1.06138 0.33875 148 3PY 0.00703 -0.00004 0.25587 -0.00017 -0.00018 149 3PZ 0.00010 -0.35881 -0.00006 0.13594 0.27214 150 4XX 0.00001 -0.02730 -0.00001 0.00534 0.01896 151 4YY 0.00000 0.04092 0.00004 0.01631 0.01106 152 4ZZ 0.00000 -0.00173 -0.00002 -0.02064 -0.01367 153 4XY 0.00517 -0.00001 0.01083 -0.00002 -0.00001 154 4XZ 0.00001 0.00234 0.00004 0.03194 0.00192 155 4YZ -0.00291 0.00000 0.00303 0.00001 0.00001 156 20 H 1S -0.00002 0.03606 -0.00004 -0.06200 -0.02972 157 2S -0.00003 0.02041 -0.00003 -0.03652 -0.12340 158 21 H 1S 0.00003 -0.00250 0.00022 0.19724 0.08016 159 2S 0.00003 0.02740 0.00024 0.20380 0.12763 160 22 O 1S 0.00430 0.01239 0.00557 -0.00027 -0.00862 161 2S -0.03213 -0.00214 -0.01286 0.08498 0.06224 162 2PX -0.06333 -0.10434 -0.05515 -0.05972 -0.02793 163 2PY -0.01036 -0.06620 -0.01708 -0.04710 -0.10923 164 2PZ 0.00573 0.02798 0.03812 -0.08036 -0.14347 165 3S 0.00765 -0.31765 -0.07979 -0.41188 -0.20928 166 3PX -0.03929 0.07205 -0.01407 -0.03381 -0.02319 167 3PY -0.00051 0.28072 0.00153 0.14218 0.05473 168 3PZ 0.02358 0.03022 0.01569 -0.09147 -0.03177 169 4XX -0.00494 0.03485 -0.00563 0.01422 -0.00663 170 4YY -0.01061 -0.06146 -0.00721 -0.01547 -0.00574 171 4ZZ -0.00236 0.03797 0.01311 0.04760 0.01188 172 4XY -0.00460 -0.02822 -0.02224 -0.02598 -0.00346 173 4XZ 0.00107 0.00413 -0.00736 0.01174 0.03729 174 4YZ 0.00453 0.01167 0.01166 0.00594 -0.00327 175 23 O 1S -0.00431 0.01240 -0.00556 -0.00026 -0.00862 176 2S 0.03216 -0.00213 0.01306 0.08491 0.06225 177 2PX 0.06333 -0.10440 0.05491 -0.05988 -0.02797 178 2PY -0.01037 0.06620 -0.01687 0.04715 0.10927 179 2PZ -0.00579 0.02803 -0.03828 -0.08029 -0.14342 180 3S -0.00764 -0.31793 0.07855 -0.41182 -0.20935 181 3PX 0.03928 0.07195 0.01413 -0.03382 -0.02315 182 3PY -0.00045 -0.28077 0.00089 -0.14211 -0.05474 183 3PZ -0.02365 0.03024 -0.01587 -0.09146 -0.03180 184 4XX 0.00493 0.03484 0.00570 0.01420 -0.00664 185 4YY 0.01063 -0.06146 0.00710 -0.01550 -0.00574 186 4ZZ 0.00236 0.03798 -0.01296 0.04760 0.01188 187 4XY -0.00460 0.02824 -0.02215 0.02602 0.00349 188 4XZ -0.00106 0.00413 0.00739 0.01174 0.03730 189 4YZ 0.00453 -0.01170 0.01163 -0.00597 0.00325 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 0.01563 -0.00734 0.05308 0.00439 0.01018 2 2S 0.06267 0.23118 -0.12339 0.14704 0.21262 3 2PX 0.21144 -0.38909 0.16913 0.11906 0.05121 4 2PY -0.15263 -0.01002 0.03920 0.07880 0.12212 5 2PZ 0.00145 -0.07384 -0.09144 0.01490 0.24516 6 3S 0.01029 -0.29894 -1.13752 -0.44844 -0.77913 7 3PX -0.16833 0.49263 0.12004 -0.18292 0.01596 8 3PY 0.29040 -0.00560 0.91186 -0.28405 0.03895 9 3PZ -0.11924 0.05460 -0.34739 -0.00686 -0.69125 10 4XX 0.00592 -0.01553 0.01095 -0.02029 -0.00936 11 4YY 0.01906 0.03915 -0.00173 0.01222 0.02748 12 4ZZ 0.00677 -0.00919 0.00144 0.03424 0.00813 13 4XY -0.01452 0.04166 0.01516 -0.02009 0.00517 14 4XZ -0.01460 -0.00764 -0.02100 -0.00394 0.00568 15 4YZ 0.01272 -0.03247 -0.01290 -0.03675 0.00153 16 2 C 1S 0.00178 0.00641 -0.01238 0.03623 0.00195 17 2S 0.08191 0.08056 0.01312 -0.00553 0.09628 18 2PX 0.14744 -0.04189 0.06963 0.05111 0.06601 19 2PY -0.00068 -0.05709 -0.00186 0.18353 0.07639 20 2PZ 0.09236 -0.06518 0.01894 0.08012 0.33039 21 3S 0.22483 -0.11332 0.40023 0.12082 0.98732 22 3PX -0.20535 0.20531 -0.15633 -0.10529 -0.16715 23 3PY -0.25390 0.02732 -0.21094 -0.21856 -0.74826 24 3PZ -0.09980 0.20477 0.23183 -0.34050 -0.27336 25 4XX 0.01060 0.00346 0.00587 -0.03060 -0.03515 26 4YY -0.03746 -0.00002 -0.00461 0.05787 0.03443 27 4ZZ 0.04550 0.02371 -0.00109 0.01558 0.03994 28 4XY -0.02718 -0.00452 -0.01739 -0.03779 -0.04105 29 4XZ -0.03808 -0.01306 -0.00014 -0.04582 -0.04326 30 4YZ 0.00360 0.02368 0.00349 -0.01379 0.00827 31 3 C 1S 0.00179 0.00641 0.01238 0.03624 -0.00183 32 2S 0.08197 0.08057 -0.01303 -0.00515 -0.09634 33 2PX 0.14750 -0.04177 -0.06974 0.05089 -0.06570 34 2PY 0.00070 0.05707 -0.00178 -0.18367 0.07601 35 2PZ 0.09233 -0.06510 -0.01902 0.08106 -0.32997 36 3S 0.22431 -0.11307 -0.40038 0.12375 -0.98704 37 3PX -0.20533 0.20500 0.15664 -0.10529 0.16686 38 3PY 0.25360 -0.02722 -0.21094 0.22085 -0.74820 39 3PZ -0.10004 0.20463 -0.23165 -0.34085 0.27184 40 4XX 0.01058 0.00345 -0.00586 -0.03074 0.03508 41 4YY -0.03743 -0.00001 0.00461 0.05802 -0.03429 42 4ZZ 0.04551 0.02371 0.00110 0.01572 -0.03989 43 4XY 0.02720 0.00454 -0.01739 0.03787 -0.04092 44 4XZ -0.03807 -0.01306 0.00014 -0.04594 0.04313 45 4YZ -0.00363 -0.02369 0.00346 0.01376 0.00833 46 4 C 1S 0.01561 -0.00729 -0.05309 0.00444 -0.01016 47 2S 0.06272 0.23118 0.12368 0.14770 -0.21211 48 2PX 0.21142 -0.38886 -0.16958 0.11876 -0.05106 49 2PY 0.15269 0.00997 0.03923 -0.07968 0.12209 50 2PZ 0.00147 -0.07388 0.09139 0.01582 -0.24515 51 3S 0.01062 -0.30003 1.13712 -0.45093 0.77776 52 3PX -0.16842 0.49247 -0.11939 -0.18183 -0.01627 53 3PY -0.29021 0.00505 0.91177 0.28421 0.03935 54 3PZ -0.11911 0.05417 0.34766 -0.00889 0.69113 55 4XX 0.00593 -0.01553 -0.01096 -0.02036 0.00931 56 4YY 0.01905 0.03916 0.00178 0.01238 -0.02742 57 4ZZ 0.00678 -0.00918 -0.00146 0.03424 -0.00806 58 4XY 0.01452 -0.04167 0.01511 0.02008 0.00522 59 4XZ -0.01459 -0.00767 0.02099 -0.00390 -0.00570 60 4YZ -0.01272 0.03249 -0.01287 0.03675 0.00162 61 5 H 1S -0.02071 0.11902 0.06610 0.15065 0.02245 62 2S -0.14222 -0.07753 -0.44074 0.11725 -0.13761 63 6 H 1S -0.02074 0.11910 -0.06595 0.15086 -0.02209 64 2S -0.14212 -0.07785 0.44074 0.11684 0.13779 65 7 C 1S -0.00563 0.00196 0.00158 -0.01621 0.03645 66 2S 0.24026 0.12081 -0.02490 0.08081 0.12755 67 2PX 0.24207 0.12742 0.08489 0.17281 0.16674 68 2PY -0.09128 -0.12665 -0.01601 0.24992 0.29959 69 2PZ -0.05664 0.02606 0.08687 -0.04469 -0.04126 70 3S -0.30122 -0.10737 -0.15448 -0.03259 -0.75113 71 3PX -0.16666 -0.13530 -0.20813 -0.08666 -0.26214 72 3PY 0.12885 0.17947 -0.16459 -0.26599 -0.29188 73 3PZ 0.14582 -0.02242 0.23851 -0.02383 0.61172 74 4XX -0.00139 -0.00624 -0.00006 0.00770 -0.02762 75 4YY 0.04606 0.03440 -0.00232 -0.01858 0.06988 76 4ZZ -0.01635 0.00034 -0.00635 0.00424 0.01068 77 4XY -0.00379 -0.00185 0.00231 -0.02932 0.00347 78 4XZ 0.00863 0.01232 -0.00539 -0.01515 -0.02864 79 4YZ -0.03568 -0.00757 0.00002 0.03008 -0.00748 80 8 H 1S -0.12786 -0.05395 -0.01347 0.12718 0.16231 81 2S 0.09588 0.02659 -0.10865 -0.04039 -0.09931 82 9 C 1S -0.00564 0.00196 -0.00157 -0.01608 -0.03650 83 2S 0.24028 0.12085 0.02494 0.08122 -0.12729 84 2PX 0.24204 0.12747 -0.08495 0.17305 -0.16618 85 2PY 0.09132 0.12665 -0.01585 -0.25074 0.29871 86 2PZ -0.05665 0.02611 -0.08682 -0.04501 0.04120 87 3S -0.30088 -0.10736 0.15447 -0.03526 0.75129 88 3PX -0.16650 -0.13531 0.20818 -0.08735 0.26192 89 3PY -0.12908 -0.17938 -0.16468 0.26691 -0.29073 90 3PZ 0.14538 -0.02242 -0.23858 -0.02139 -0.61201 91 4XX -0.00139 -0.00623 0.00005 0.00758 0.02765 92 4YY 0.04606 0.03441 0.00234 -0.01833 -0.06993 93 4ZZ -0.01633 0.00034 0.00636 0.00429 -0.01065 94 4XY 0.00377 0.00183 0.00230 0.02934 0.00358 95 4XZ 0.00862 0.01231 0.00539 -0.01521 0.02858 96 4YZ 0.03570 0.00758 0.00002 -0.03007 -0.00756 97 10 H 1S -0.12786 -0.05395 0.01344 0.12774 -0.16194 98 2S 0.09601 0.02659 0.10864 -0.04082 0.09923 99 11 H 1S -0.12418 -0.02855 0.01483 0.33787 -0.17907 100 2S 0.21020 0.09043 -0.04626 -0.05218 -0.22170 101 12 H 1S -0.12419 -0.02858 -0.01486 0.33731 0.18006 102 2S 0.21027 0.09045 0.04627 -0.05287 0.22128 103 13 C 1S -0.00371 -0.00176 -0.00776 -0.00968 0.00363 104 2S 0.16895 0.03797 0.02051 0.09852 -0.18349 105 2PX -0.24019 0.03349 0.04983 -0.27633 0.23595 106 2PY 0.06822 -0.12021 0.04392 -0.26242 -0.02376 107 2PZ 0.31566 0.21653 -0.03894 0.08103 -0.24402 108 3S -0.22574 -0.07186 0.06294 -0.36039 0.84356 109 3PX 0.27799 -0.07926 -0.11522 0.36396 -0.57199 110 3PY -0.09032 0.17305 0.08178 0.35791 0.36852 111 3PZ -0.34627 -0.29645 0.08840 -0.02577 0.64005 112 4XX 0.00577 0.04767 0.01012 0.00010 -0.01470 113 4YY 0.04000 -0.01679 -0.00316 -0.02776 0.00229 114 4ZZ -0.01972 -0.02371 -0.00547 0.01839 0.00927 115 4XY 0.00560 -0.01681 0.00018 -0.01247 0.00695 116 4XZ -0.02069 0.00012 0.00986 0.00233 -0.00232 117 4YZ -0.01684 -0.03143 0.00036 0.03902 -0.00749 118 14 H 1S -0.01816 0.14794 0.02520 0.01420 -0.05034 119 2S 0.03873 -0.08083 -0.01903 -0.02959 0.08260 120 15 H 1S -0.14542 -0.15845 -0.01570 0.11111 0.09427 121 2S 0.08331 0.04418 -0.01417 0.02248 0.12928 122 16 C 1S -0.00371 -0.00176 0.00776 -0.00966 -0.00366 123 2S 0.16893 0.03796 -0.02052 0.09784 0.18374 124 2PX -0.24027 0.03355 -0.04975 -0.27581 -0.23673 125 2PY -0.06833 0.12007 0.04406 0.26257 -0.02291 126 2PZ 0.31559 0.21651 0.03903 0.08036 0.24414 127 3S -0.22583 -0.07180 -0.06296 -0.35751 -0.84470 128 3PX 0.27802 -0.07937 0.11508 0.36260 0.57294 129 3PY 0.09069 -0.17293 0.08159 -0.35934 0.36738 130 3PZ -0.34621 -0.29651 -0.08852 -0.02399 -0.63964 131 4XX 0.00579 0.04768 -0.01008 0.00002 0.01472 132 4YY 0.03998 -0.01681 0.00312 -0.02771 -0.00241 133 4ZZ -0.01972 -0.02370 0.00546 0.01840 -0.00922 134 4XY -0.00560 0.01682 0.00019 0.01245 0.00699 135 4XZ -0.02068 0.00014 -0.00985 0.00230 0.00236 136 4YZ 0.01687 0.03143 0.00038 -0.03901 -0.00759 137 17 H 1S -0.01811 0.14798 -0.02509 0.01403 0.05048 138 2S 0.03874 -0.08088 0.01897 -0.02917 -0.08267 139 18 H 1S -0.14545 -0.15846 0.01563 0.11138 -0.09393 140 2S 0.08327 0.04413 0.01415 0.02289 -0.12907 141 19 C 1S 0.01484 -0.02371 -0.00002 -0.00488 -0.00001 142 2S -0.12856 0.14501 0.00009 0.04263 0.00006 143 2PX -0.25279 0.23352 0.00014 -0.00949 -0.00001 144 2PY -0.00014 0.00043 -0.84181 0.00019 -0.02007 145 2PZ 0.11999 -0.27309 -0.00018 -0.17865 -0.00027 146 3S 0.19980 -0.25603 -0.00016 -0.05973 -0.00013 147 3PX 0.42909 -0.21342 -0.00001 -0.01936 -0.00001 148 3PY 0.00025 -0.00075 1.45704 -0.00035 0.06947 149 3PZ -0.20661 0.57003 0.00032 0.50296 0.00076 150 4XX -0.00481 0.01347 0.00000 0.00466 0.00001 151 4YY 0.03161 -0.02815 -0.00001 -0.01604 -0.00002 152 4ZZ 0.00029 -0.02572 -0.00001 -0.00240 -0.00001 153 4XY 0.00001 -0.00003 0.07799 0.00001 -0.00725 154 4XZ -0.00657 0.03319 0.00003 0.01471 0.00002 155 4YZ 0.00000 0.00002 -0.03734 -0.00003 0.01226 156 20 H 1S 0.04590 -0.16916 -0.00006 -0.05862 -0.00011 157 2S 0.04791 -0.08226 0.00001 -0.22656 -0.00030 158 21 H 1S 0.00991 0.13728 0.00011 0.04847 0.00010 159 2S 0.06563 0.09272 0.00008 0.11415 0.00019 160 22 O 1S -0.00684 0.00077 -0.01247 -0.00456 -0.00379 161 2S 0.08064 -0.16955 0.09214 -0.00833 0.00551 162 2PX -0.01573 -0.07265 -0.00406 -0.00788 -0.01598 163 2PY -0.16050 0.18223 -0.28450 0.08644 0.04986 164 2PZ -0.04331 -0.03380 -0.05236 -0.04947 0.06434 165 3S -0.26717 0.62469 -0.39533 0.15500 0.27080 166 3PX 0.03664 0.03176 0.30855 0.04007 0.14035 167 3PY 0.07421 -0.20173 0.03551 -0.04232 -0.05918 168 3PZ 0.05012 -0.15954 -0.11026 -0.07091 -0.05638 169 4XX 0.01504 -0.04566 -0.02724 0.00293 0.02928 170 4YY -0.01477 -0.00490 -0.00372 0.00238 -0.00242 171 4ZZ 0.01624 -0.05296 0.02121 -0.01114 -0.00327 172 4XY -0.00092 -0.00518 -0.06192 -0.00501 -0.01653 173 4XZ 0.02747 -0.04380 0.04617 0.00001 -0.02623 174 4YZ -0.00169 0.00881 0.01960 -0.00626 -0.00078 175 23 O 1S -0.00684 0.00076 0.01248 -0.00457 0.00377 176 2S 0.08063 -0.16947 -0.09230 -0.00825 -0.00558 177 2PX -0.01572 -0.07264 0.00400 -0.00804 0.01591 178 2PY 0.16042 -0.18198 -0.28473 -0.08663 0.04965 179 2PZ -0.04328 -0.03384 0.05230 -0.04919 -0.06447 180 3S -0.26711 0.62430 0.39587 0.15594 -0.27018 181 3PX 0.03653 0.03206 -0.30853 0.04053 -0.14019 182 3PY -0.07420 0.20170 0.03565 0.04256 -0.05897 183 3PZ 0.05016 -0.15962 0.11009 -0.07123 0.05614 184 4XX 0.01505 -0.04568 0.02721 0.00306 -0.02929 185 4YY -0.01477 -0.00490 0.00372 0.00238 0.00241 186 4ZZ 0.01624 -0.05294 -0.02125 -0.01110 0.00321 187 4XY 0.00090 0.00524 -0.06191 0.00510 -0.01652 188 4XZ 0.02746 -0.04376 -0.04623 -0.00014 0.02622 189 4YZ 0.00169 -0.00882 0.01959 0.00624 -0.00076 76 77 78 79 80 V V V V V Eigenvalues -- 0.58249 0.58292 0.60597 0.62645 0.64669 1 1 C 1S 0.01686 0.01953 -0.01706 -0.00680 -0.02229 2 2S 0.28932 0.06262 -0.03843 -0.11549 -0.01591 3 2PX -0.14833 -0.41144 -0.01955 -0.05563 0.07510 4 2PY -0.17479 0.31966 0.18699 -0.12282 -0.33188 5 2PZ 0.13707 0.13359 0.03317 -0.06754 -0.14276 6 3S -0.15539 -0.37903 -0.12936 0.36481 -0.14397 7 3PX 0.43058 1.05601 0.00363 -0.00439 -0.25019 8 3PY 0.46893 -0.05932 -0.39710 0.31313 0.76176 9 3PZ -0.24850 -0.11451 0.04070 -0.04624 0.13364 10 4XX 0.01804 -0.02997 -0.01018 0.01020 0.04524 11 4YY 0.04795 0.05393 -0.02621 0.00997 -0.06453 12 4ZZ -0.02142 -0.02961 -0.00096 -0.03993 0.00356 13 4XY 0.03363 -0.00043 0.00221 -0.00515 0.00136 14 4XZ -0.02819 0.00415 0.00236 0.01020 0.00388 15 4YZ -0.02351 -0.01300 0.00916 0.05940 0.00985 16 2 C 1S 0.00900 -0.00918 0.02908 0.02170 -0.02628 17 2S 0.08480 0.05833 -0.18625 0.03479 0.02392 18 2PX -0.02479 -0.31471 0.00976 0.32424 -0.16983 19 2PY -0.08319 -0.13312 0.06476 -0.14504 -0.05268 20 2PZ 0.07037 0.07185 -0.13891 0.12547 0.36221 21 3S -0.15946 0.29868 0.35859 -0.46956 -0.01190 22 3PX 0.07169 0.28654 -0.07171 -0.31019 0.15389 23 3PY 0.26352 -0.03359 -0.04299 0.97363 0.04433 24 3PZ -0.24672 0.53694 -0.00880 -0.40609 -0.12399 25 4XX -0.00087 -0.00091 0.00582 0.01252 0.01638 26 4YY 0.00416 0.01019 -0.03164 -0.02122 -0.03422 27 4ZZ 0.01261 -0.00545 0.03949 0.02512 -0.01696 28 4XY -0.02303 0.02038 0.02106 -0.01566 0.01089 29 4XZ -0.01232 0.00566 -0.05174 0.02293 0.04421 30 4YZ 0.00241 0.01001 -0.01167 -0.02276 0.01009 31 3 C 1S 0.00882 0.00944 0.02908 0.02169 0.02630 32 2S 0.08602 -0.05650 -0.18627 0.03485 -0.02389 33 2PX -0.03167 0.31424 0.00972 0.32410 0.16999 34 2PY 0.08599 -0.13140 -0.06474 0.14513 -0.05247 35 2PZ 0.07194 -0.07023 -0.13895 0.12600 -0.36227 36 3S -0.15327 -0.30218 0.35853 -0.46918 0.01145 37 3PX 0.07807 -0.28496 -0.07157 -0.30973 -0.15392 38 3PY -0.26282 -0.03931 0.04295 -0.97339 0.04356 39 3PZ -0.23569 -0.54258 -0.00875 -0.40673 0.12394 40 4XX -0.00090 0.00084 0.00583 0.01250 -0.01638 41 4YY 0.00440 -0.01000 -0.03166 -0.02123 0.03420 42 4ZZ 0.01249 0.00574 0.03950 0.02514 0.01700 43 4XY 0.02259 0.02093 -0.02104 0.01568 0.01089 44 4XZ -0.01220 -0.00597 -0.05174 0.02295 -0.04418 45 4YZ -0.00264 0.00998 0.01163 0.02273 0.01011 46 4 C 1S 0.01731 -0.01915 -0.01707 -0.00679 0.02229 47 2S 0.29067 -0.05625 -0.03851 -0.11537 0.01571 48 2PX -0.15721 0.40824 -0.01948 -0.05587 -0.07505 49 2PY 0.16761 0.32347 -0.18693 0.12295 -0.33176 50 2PZ 0.14006 -0.13064 0.03309 -0.06754 0.14262 51 3S -0.16419 0.37544 -0.12897 0.36387 0.14460 52 3PX 0.45360 -1.04654 0.00331 -0.00370 0.25005 53 3PY -0.46775 -0.06952 0.39709 -0.31383 0.76138 54 3PZ -0.25135 0.10930 0.04113 -0.04662 -0.13343 55 4XX 0.01738 0.03034 -0.01017 0.01022 -0.04522 56 4YY 0.04913 -0.05285 -0.02622 0.00997 0.06452 57 4ZZ -0.02205 0.02916 -0.00096 -0.03995 -0.00360 58 4XY -0.03361 -0.00114 -0.00221 0.00514 0.00138 59 4XZ -0.02811 -0.00477 0.00235 0.01022 -0.00387 60 4YZ 0.02381 -0.01249 -0.00916 -0.05939 0.00981 61 5 H 1S 0.07875 0.11371 -0.04667 -0.30007 -0.19586 62 2S -0.34469 -0.08809 0.19249 -0.04763 -0.13944 63 6 H 1S 0.08128 -0.11184 -0.04669 -0.30010 0.19559 64 2S -0.34681 0.08070 0.19264 -0.04795 0.13938 65 7 C 1S 0.00541 0.03426 -0.03173 -0.01270 0.05544 66 2S 0.12978 -0.03279 -0.25535 -0.05679 -0.18086 67 2PX -0.27626 -0.22664 -0.28201 0.07748 -0.04379 68 2PY -0.05191 -0.00531 0.17030 0.15589 0.20110 69 2PZ -0.11069 -0.03301 -0.37521 -0.06265 0.11229 70 3S 0.08896 -0.45997 0.36783 0.53626 0.25887 71 3PX 0.24684 0.02485 0.26718 0.01755 -0.05751 72 3PY 0.07869 -0.24407 -0.10800 -0.23180 -0.45538 73 3PZ -0.01999 0.70356 0.43463 -0.23776 0.19055 74 4XX -0.00705 -0.01976 0.00895 0.02720 -0.03742 75 4YY 0.02006 0.00687 -0.04865 -0.03033 0.04944 76 4ZZ 0.01886 0.03045 -0.06213 -0.00618 0.02544 77 4XY 0.00818 -0.00548 0.03206 0.00825 0.00422 78 4XZ -0.02573 0.00198 0.07268 -0.02847 -0.02728 79 4YZ -0.00019 -0.00214 0.00733 -0.02142 -0.01833 80 8 H 1S 0.05309 0.07951 -0.31626 -0.09204 0.17398 81 2S 0.01890 -0.21862 -0.00293 0.11513 -0.10983 82 9 C 1S 0.00615 -0.03416 -0.03174 -0.01263 -0.05546 83 2S 0.12908 0.03560 -0.25536 -0.05690 0.18074 84 2PX -0.28114 0.22078 -0.28202 0.07768 0.04383 85 2PY 0.05189 -0.00454 -0.17023 -0.15624 0.20097 86 2PZ -0.11145 0.03054 -0.37527 -0.06259 -0.11232 87 3S 0.07936 0.46196 0.36790 0.53629 -0.25841 88 3PX 0.24753 -0.01950 0.26719 0.01715 0.05754 89 3PY -0.07350 -0.24505 0.10791 0.23236 -0.45507 90 3PZ -0.00519 -0.70404 0.43464 -0.23741 -0.19081 91 4XX -0.00747 0.01962 0.00898 0.02716 0.03746 92 4YY 0.02021 -0.00648 -0.04868 -0.03025 -0.04947 93 4ZZ 0.01952 -0.03003 -0.06214 -0.00615 -0.02548 94 4XY -0.00806 -0.00561 -0.03206 -0.00823 0.00424 95 4XZ -0.02569 -0.00256 0.07268 -0.02852 0.02727 96 4YZ 0.00023 -0.00218 -0.00730 0.02142 -0.01833 97 10 H 1S 0.05481 -0.07815 -0.31628 -0.09179 -0.17410 98 2S 0.01432 0.21894 -0.00294 0.11498 0.10987 99 11 H 1S 0.04946 0.01860 -0.06017 -0.04098 0.15377 100 2S -0.08859 -0.05371 0.08312 -0.42039 -0.05221 101 12 H 1S 0.04981 -0.01704 -0.06015 -0.04095 -0.15380 102 2S -0.08965 0.05152 0.08313 -0.42053 0.05189 103 13 C 1S -0.00593 0.00311 -0.01173 -0.00305 0.02001 104 2S 0.00962 -0.03712 0.07002 -0.06122 -0.05915 105 2PX -0.01064 -0.09717 -0.13850 0.11849 -0.17752 106 2PY -0.27848 -0.03066 -0.09685 -0.27430 -0.27676 107 2PZ -0.03365 0.05725 0.14588 -0.15851 0.13684 108 3S -0.24954 0.11565 -0.03658 -0.09690 0.38065 109 3PX 0.01811 0.28245 0.27174 -0.31595 0.48806 110 3PY 0.49552 0.34948 0.07039 0.64268 0.56056 111 3PZ 0.10059 -0.11521 -0.24104 0.47764 -0.39429 112 4XX 0.01886 -0.01534 0.00729 0.02497 0.00748 113 4YY -0.05397 0.00733 0.01429 -0.06544 0.03101 114 4ZZ 0.01851 0.00060 -0.01551 0.01608 -0.01498 115 4XY 0.01103 0.00937 0.01495 0.03492 0.00995 116 4XZ 0.01961 -0.01824 -0.00465 0.02935 -0.03331 117 4YZ -0.00120 -0.00668 -0.01440 -0.03398 -0.00651 118 14 H 1S 0.04377 -0.01007 -0.09633 0.10368 0.02491 119 2S -0.00731 0.09269 -0.08767 0.14009 -0.04370 120 15 H 1S 0.05017 -0.00854 -0.15018 0.03696 -0.02388 121 2S 0.05521 0.08897 -0.01947 0.23071 0.03231 122 16 C 1S -0.00585 -0.00325 -0.01172 -0.00303 -0.02001 123 2S 0.00873 0.03738 0.07003 -0.06142 0.05909 124 2PX -0.01270 0.09664 -0.13854 0.11850 0.17775 125 2PY 0.27921 -0.02408 0.09675 0.27475 -0.27648 126 2PZ -0.03233 -0.05793 0.14593 -0.15834 -0.13702 127 3S -0.24670 -0.12152 -0.03666 -0.09600 -0.38075 128 3PX 0.02406 -0.28174 0.27193 -0.31601 -0.48865 129 3PY -0.50294 0.33779 -0.07009 -0.64371 0.55982 130 3PZ 0.09791 0.11759 -0.24101 0.47744 0.39474 131 4XX 0.01851 0.01575 0.00731 0.02496 -0.00747 132 4YY -0.05379 -0.00857 0.01427 -0.06543 -0.03105 133 4ZZ 0.01853 -0.00016 -0.01550 0.01611 0.01500 134 4XY -0.01122 0.00916 -0.01495 -0.03494 0.00993 135 4XZ 0.01920 0.01869 -0.00465 0.02931 0.03334 136 4YZ 0.00132 -0.00669 0.01441 0.03396 -0.00648 137 17 H 1S 0.04353 0.01113 -0.09632 0.10366 -0.02474 138 2S -0.00526 -0.09289 -0.08777 0.14021 0.04385 139 18 H 1S 0.04999 0.00978 -0.15021 0.03705 0.02386 140 2S 0.05708 -0.08763 -0.01945 0.23095 -0.03208 141 19 C 1S 0.01338 0.00015 -0.00394 -0.00911 0.00000 142 2S -0.13391 -0.00142 0.01477 0.00608 -0.00002 143 2PX -0.31956 -0.00347 0.04696 0.11425 0.00003 144 2PY 0.00319 -0.28182 -0.00002 0.00003 0.00404 145 2PZ 0.28018 0.00296 -0.03452 -0.08447 0.00000 146 3S 0.20413 0.00212 0.07411 0.04472 0.00007 147 3PX 1.22977 0.01331 -0.08592 -0.44151 -0.00018 148 3PY -0.00519 0.46351 0.00004 -0.00011 -0.04094 149 3PZ -0.95400 -0.01016 0.09775 0.31149 0.00006 150 4XX -0.02724 -0.00029 -0.00285 0.01224 0.00001 151 4YY 0.03109 0.00033 0.00298 0.02451 0.00002 152 4ZZ 0.03338 0.00037 -0.00042 -0.05073 -0.00002 153 4XY -0.00003 0.00163 0.00000 0.00000 0.00914 154 4XZ 0.03160 0.00034 -0.00663 -0.01389 -0.00001 155 4YZ -0.00022 0.02010 0.00000 0.00000 0.00020 156 20 H 1S 0.23751 0.00260 -0.02165 -0.21994 -0.00010 157 2S 0.56458 0.00604 -0.08105 -0.10695 -0.00003 158 21 H 1S 0.20345 0.00223 -0.03743 -0.10413 -0.00008 159 2S 0.10957 0.00123 0.00857 -0.05195 -0.00004 160 22 O 1S -0.00070 -0.00089 0.00392 0.00281 0.00559 161 2S 0.14373 0.07680 -0.02418 -0.12858 -0.01194 162 2PX -0.02875 -0.06712 -0.01763 -0.02362 0.08604 163 2PY -0.05438 0.03307 0.03975 -0.12469 -0.05814 164 2PZ 0.11841 0.08494 0.00201 -0.03882 0.05788 165 3S -0.41952 0.11715 0.05904 0.22947 -0.23289 166 3PX 0.02743 0.06926 0.02950 0.00894 -0.13492 167 3PY 0.09458 -0.04807 0.06800 -0.04121 0.00775 168 3PZ -0.04417 -0.16759 -0.01206 0.04078 0.02855 169 4XX 0.04391 0.04181 0.00667 -0.04045 -0.03517 170 4YY 0.01067 0.01313 -0.00891 -0.03627 0.01871 171 4ZZ 0.05675 0.04148 -0.00433 -0.04198 0.00241 172 4XY -0.02317 -0.03616 -0.00070 0.02322 0.00375 173 4XZ -0.02154 -0.05886 -0.01145 0.00162 0.02440 174 4YZ 0.01645 0.02173 0.00409 -0.00721 -0.00299 175 23 O 1S -0.00072 0.00087 0.00393 0.00281 -0.00559 176 2S 0.14543 -0.07361 -0.02415 -0.12857 0.01185 177 2PX -0.03020 0.06649 -0.01760 -0.02361 -0.08602 178 2PY 0.05369 0.03422 -0.03973 0.12466 -0.05796 179 2PZ 0.12028 -0.08238 0.00200 -0.03876 -0.05790 180 3S -0.41692 -0.12623 0.05874 0.22973 0.23283 181 3PX 0.02903 -0.06863 0.02938 0.00903 0.13485 182 3PY -0.09348 -0.05008 -0.06804 0.04130 0.00769 183 3PZ -0.04789 0.16654 -0.01201 0.04068 -0.02846 184 4XX 0.04481 -0.04084 0.00667 -0.04045 0.03513 185 4YY 0.01096 -0.01288 -0.00890 -0.03626 -0.01874 186 4ZZ 0.05765 -0.04025 -0.00432 -0.04196 -0.00243 187 4XY 0.02398 -0.03566 0.00069 -0.02320 0.00373 188 4XZ -0.02282 0.05839 -0.01144 0.00160 -0.02439 189 4YZ -0.01693 0.02139 -0.00408 0.00720 -0.00298 81 82 83 84 85 V V V V V Eigenvalues -- 0.65172 0.68028 0.69178 0.72548 0.73815 1 1 C 1S 0.00301 0.01235 -0.01252 -0.01722 -0.00357 2 2S 0.14484 -0.01076 0.24293 -0.17802 -0.30957 3 2PX -0.25107 -0.24587 -0.00230 0.08628 0.33621 4 2PY -0.09198 0.03592 0.19382 -0.05992 0.35316 5 2PZ 0.00406 -0.02736 0.30355 0.10737 0.10844 6 3S -0.82812 -0.15695 -0.58309 0.73225 1.81415 7 3PX 0.69236 0.66928 0.20363 -0.10456 -0.96947 8 3PY 0.46519 -0.11406 -0.42045 0.34519 -1.05970 9 3PZ -0.46820 -0.05572 -0.52428 0.00380 0.36058 10 4XX 0.01584 -0.02128 -0.02832 0.00628 -0.02780 11 4YY -0.01913 0.00452 0.00310 -0.01201 0.05514 12 4ZZ 0.00199 0.00773 0.03119 -0.02418 -0.01517 13 4XY 0.00551 0.00002 0.01237 -0.04182 -0.01510 14 4XZ 0.01721 0.01095 0.01007 -0.00442 -0.00244 15 4YZ 0.00196 -0.00790 0.01282 0.01985 0.00179 16 2 C 1S -0.01398 -0.00843 -0.01427 0.00264 -0.00060 17 2S 0.21854 0.01767 0.19791 -0.20495 -0.02631 18 2PX 0.26826 -0.02131 -0.00016 -0.60118 -0.31987 19 2PY -0.18285 0.00725 -0.30010 -0.00467 -0.13133 20 2PZ 0.06297 -0.03474 -0.04315 0.05545 -0.20315 21 3S -0.74023 -0.24410 -0.42970 0.65713 -0.46559 22 3PX -0.39134 0.13857 -0.38503 1.28374 0.57697 23 3PY 0.61114 0.01771 0.67436 0.02735 0.44536 24 3PZ 0.24681 0.38536 -0.09363 -0.44612 -0.10206 25 4XX 0.00163 0.01038 0.01114 0.01103 -0.01415 26 4YY -0.01559 -0.00527 -0.03446 -0.03788 0.00750 27 4ZZ 0.01441 -0.00479 0.01712 0.00590 -0.01535 28 4XY -0.00391 -0.02115 -0.01550 0.00185 0.02188 29 4XZ 0.03871 0.02206 -0.00298 -0.00528 0.01399 30 4YZ -0.01260 0.02804 -0.00588 0.01375 -0.01519 31 3 C 1S 0.01397 0.00841 -0.01429 0.00263 0.00058 32 2S -0.21849 -0.01732 0.19796 -0.20501 0.02570 33 2PX -0.26826 0.02131 -0.00019 -0.60168 0.31919 34 2PY -0.18283 0.00775 0.29996 0.00473 -0.13197 35 2PZ -0.06309 0.03476 -0.04337 0.05520 0.20396 36 3S 0.74017 0.24325 -0.43032 0.65625 0.46737 37 3PX 0.39117 -0.13911 -0.38465 1.28443 -0.57538 38 3PY 0.61125 0.01650 -0.67409 -0.02772 0.44723 39 3PZ -0.24636 -0.38577 -0.09312 -0.44635 0.10035 40 4XX -0.00163 -0.01035 0.01113 0.01100 0.01417 41 4YY 0.01558 0.00519 -0.03446 -0.03788 -0.00752 42 4ZZ -0.01442 0.00483 0.01712 0.00586 0.01527 43 4XY -0.00391 -0.02112 0.01556 -0.00186 0.02190 44 4XZ -0.03870 -0.02207 -0.00295 -0.00524 -0.01396 45 4YZ -0.01260 0.02805 0.00584 -0.01374 -0.01528 46 4 C 1S -0.00301 -0.01237 -0.01251 -0.01721 0.00354 47 2S -0.14495 0.01103 0.24288 -0.17838 0.30945 48 2PX 0.25115 0.24596 -0.00248 0.08670 -0.33629 49 2PY -0.09197 0.03572 -0.19390 0.05954 0.35318 50 2PZ -0.00407 0.02782 0.30363 0.10763 -0.10825 51 3S 0.82839 0.15655 -0.58342 0.73403 -1.81367 52 3PX -0.69244 -0.66911 0.20425 -0.10555 0.96923 53 3PY 0.46507 -0.11377 0.42035 -0.34424 -1.05998 54 3PZ 0.46832 0.05490 -0.52465 0.00366 -0.36098 55 4XX -0.01584 0.02124 -0.02837 0.00623 0.02787 56 4YY 0.01912 -0.00450 0.00310 -0.01195 -0.05515 57 4ZZ -0.00199 -0.00770 0.03120 -0.02418 0.01511 58 4XY 0.00553 0.00004 -0.01237 0.04184 -0.01498 59 4XZ -0.01721 -0.01092 0.01009 -0.00442 0.00253 60 4YZ 0.00195 -0.00795 -0.01281 -0.01984 0.00163 61 5 H 1S -0.03779 0.14238 -0.09277 -0.15543 0.00440 62 2S -0.30782 -0.04322 0.05784 -0.10475 0.30479 63 6 H 1S 0.03771 -0.14272 -0.09257 -0.15534 -0.00525 64 2S 0.30783 0.04324 0.05759 -0.10474 -0.30424 65 7 C 1S 0.02707 -0.01105 -0.00306 0.00260 0.01283 66 2S -0.03196 -0.07458 0.11112 0.06395 -0.01153 67 2PX 0.20964 0.42528 0.03897 0.10098 0.28282 68 2PY 0.11676 -0.02753 -0.03267 -0.01855 0.22112 69 2PZ 0.17576 0.32687 0.09932 0.03102 0.05329 70 3S 0.27774 0.34007 0.06825 0.21032 0.31288 71 3PX -0.34107 -0.67905 0.04669 -0.30878 -0.49905 72 3PY -0.37555 -0.37670 -0.06217 0.11399 -0.00504 73 3PZ -0.24942 -0.65740 -0.30837 -0.15514 -0.61336 74 4XX -0.00580 0.00643 -0.00541 -0.00328 -0.00991 75 4YY 0.02393 0.00065 0.01212 0.01483 0.02905 76 4ZZ 0.01606 -0.01298 0.00243 0.00505 0.00718 77 4XY 0.00470 0.00628 -0.00836 -0.00299 -0.00716 78 4XZ -0.04812 -0.00094 -0.02597 -0.00397 -0.00671 79 4YZ 0.00860 -0.00428 -0.05508 -0.02042 0.01718 80 8 H 1S 0.12500 -0.04829 -0.07853 0.01067 0.11910 81 2S -0.07857 0.20204 0.22946 0.01103 0.02298 82 9 C 1S -0.02707 0.01105 -0.00310 0.00263 -0.01278 83 2S 0.03195 0.07481 0.11111 0.06387 0.01142 84 2PX -0.20962 -0.42528 0.03973 0.10148 -0.28330 85 2PY 0.11677 -0.02751 0.03274 0.01824 0.22148 86 2PZ -0.17569 -0.32675 0.09985 0.03122 -0.05305 87 3S -0.27788 -0.33981 0.06839 0.21108 -0.31230 88 3PX 0.34106 0.67932 0.04550 -0.30954 0.49923 89 3PY -0.37550 -0.37658 0.06247 -0.11388 -0.00614 90 3PZ 0.24937 0.65673 -0.30976 -0.15638 0.61340 91 4XX 0.00580 -0.00644 -0.00538 -0.00331 0.00984 92 4YY -0.02393 -0.00063 0.01208 0.01487 -0.02899 93 4ZZ -0.01606 0.01300 0.00241 0.00507 -0.00714 94 4XY 0.00470 0.00629 0.00836 0.00300 -0.00715 95 4XZ 0.04812 0.00088 -0.02598 -0.00399 0.00668 96 4YZ 0.00862 -0.00419 0.05507 0.02040 0.01717 97 10 H 1S -0.12503 0.04823 -0.07867 0.01087 -0.11868 98 2S 0.07854 -0.20168 0.22992 0.01116 -0.02343 99 11 H 1S 0.00795 0.11798 -0.09508 -0.08242 -0.11918 100 2S 0.08409 -0.02852 -0.18086 0.03259 0.15604 101 12 H 1S -0.00802 -0.11814 -0.09493 -0.08253 0.11899 102 2S -0.08408 0.02816 -0.18106 0.03285 -0.15512 103 13 C 1S -0.03343 0.01268 -0.00233 -0.02057 -0.00228 104 2S 0.36315 -0.14243 0.06164 0.07656 0.02991 105 2PX -0.18181 0.05326 -0.11963 -0.02732 -0.17442 106 2PY 0.43144 -0.38021 0.03971 -0.27255 0.05955 107 2PZ 0.18937 -0.00910 -0.21921 0.14502 0.11657 108 3S -1.35441 0.49374 0.19816 -0.88295 -0.04591 109 3PX 0.73034 -0.17918 0.18250 0.18385 0.57306 110 3PY -1.10568 1.17795 -0.02664 0.60419 -0.56058 111 3PZ -0.70768 0.22669 0.55594 -0.47737 -0.49032 112 4XX 0.00855 -0.02161 -0.02303 -0.02160 0.01859 113 4YY -0.03529 0.03474 0.01658 -0.01568 -0.00759 114 4ZZ 0.01896 -0.01537 0.02917 0.00283 -0.01240 115 4XY -0.00597 0.00593 0.08188 -0.00066 -0.00122 116 4XZ 0.00445 0.02043 -0.01862 0.04492 -0.02131 117 4YZ 0.00851 0.00061 0.01214 0.02206 -0.00447 118 14 H 1S -0.16699 0.09426 -0.26518 -0.14317 -0.00013 119 2S -0.29320 0.23805 0.07176 0.08471 -0.29309 120 15 H 1S -0.08931 0.09942 0.11466 -0.01196 -0.17257 121 2S -0.27916 0.27613 0.11270 -0.12602 -0.24135 122 16 C 1S 0.03344 -0.01269 -0.00232 -0.02057 0.00223 123 2S -0.36319 0.14249 0.06145 0.07662 -0.02999 124 2PX 0.18190 -0.05333 -0.11948 -0.02771 0.17393 125 2PY 0.43147 -0.38020 -0.03910 0.27248 0.05986 126 2PZ -0.18924 0.00857 -0.21915 0.14533 -0.11616 127 3S 1.35456 -0.49361 0.19895 -0.88306 0.04491 128 3PX -0.73054 0.17920 0.18190 0.18505 -0.57134 129 3PY -1.10595 1.17786 0.02470 -0.60344 -0.56098 130 3PZ 0.70721 -0.22527 0.55631 -0.47840 0.48854 131 4XX -0.00854 0.02159 -0.02302 -0.02158 -0.01870 132 4YY 0.03529 -0.03474 0.01662 -0.01566 0.00761 133 4ZZ -0.01896 0.01541 0.02912 0.00280 0.01238 134 4XY -0.00597 0.00581 -0.08188 0.00065 -0.00113 135 4XZ -0.00445 -0.02044 -0.01861 0.04489 0.02133 136 4YZ 0.00856 0.00057 -0.01216 -0.02206 -0.00461 137 17 H 1S 0.16706 -0.09463 -0.26499 -0.14311 -0.00027 138 2S 0.29325 -0.23786 0.07209 0.08428 0.29249 139 18 H 1S 0.08924 -0.09921 0.11475 -0.01222 0.17241 140 2S 0.27922 -0.27591 0.11314 -0.12635 0.24046 141 19 C 1S 0.00000 -0.00001 -0.00618 -0.02053 0.00000 142 2S -0.00001 0.00006 0.09207 -0.00949 0.00002 143 2PX 0.00001 -0.00003 -0.01962 -0.03796 -0.00009 144 2PY 0.01459 0.05933 -0.00004 -0.00004 0.04078 145 2PZ -0.00001 -0.00018 -0.15456 -0.04674 -0.00024 146 3S 0.00002 0.00001 -0.06227 0.10409 0.00011 147 3PX -0.00015 0.00015 0.30967 -0.03019 0.00057 148 3PY -0.01173 -0.09554 0.00010 0.00014 -0.17807 149 3PZ 0.00007 0.00057 0.41071 0.24260 0.00083 150 4XX 0.00000 0.00001 -0.00405 0.01178 0.00008 151 4YY 0.00000 0.00002 0.02020 0.00829 0.00004 152 4ZZ -0.00001 -0.00004 -0.01101 -0.04668 -0.00009 153 4XY -0.00649 -0.01355 0.00000 0.00000 0.00509 154 4XZ -0.00001 0.00004 0.05212 0.01091 0.00014 155 4YZ 0.00623 -0.00341 0.00001 0.00001 -0.00593 156 20 H 1S -0.00003 -0.00024 -0.13344 -0.27275 -0.00050 157 2S -0.00007 -0.00012 -0.03660 0.00122 0.00009 158 21 H 1S -0.00007 0.00011 0.20243 -0.11886 0.00047 159 2S -0.00001 0.00015 0.17287 0.04194 0.00005 160 22 O 1S -0.00306 -0.00532 -0.00254 0.01048 0.00592 161 2S -0.08958 -0.08657 -0.03177 -0.03915 0.05301 162 2PX -0.07767 -0.11966 -0.13642 0.13293 0.06778 163 2PY 0.03025 0.05701 0.09918 -0.07875 -0.01615 164 2PZ -0.01281 -0.13677 -0.09665 0.01342 0.01187 165 3S 0.51418 0.46050 0.39315 -0.21357 -0.50797 166 3PX 0.13519 0.12478 0.21852 -0.22011 -0.19607 167 3PY -0.08222 -0.06052 -0.05733 0.05990 0.10759 168 3PZ -0.06450 0.00461 -0.05049 0.05631 0.12978 169 4XX -0.01617 -0.00964 0.03326 -0.01997 0.01822 170 4YY -0.02508 -0.03832 -0.02541 -0.01237 -0.00104 171 4ZZ -0.01865 -0.02238 -0.01074 0.00367 0.02307 172 4XY -0.00928 -0.00120 -0.00982 0.00297 0.02224 173 4XZ -0.01856 -0.00573 -0.04167 -0.00045 0.02488 174 4YZ 0.02210 0.01683 0.00349 -0.02436 -0.04005 175 23 O 1S 0.00306 0.00532 -0.00255 0.01048 -0.00589 176 2S 0.08952 0.08643 -0.03195 -0.03917 -0.05292 177 2PX 0.07770 0.11951 -0.13661 0.13296 -0.06777 178 2PY 0.03031 0.05694 -0.09923 0.07876 -0.01592 179 2PZ 0.01279 0.13660 -0.09686 0.01335 -0.01203 180 3S -0.51413 -0.45987 0.39388 -0.21385 0.50730 181 3PX -0.13523 -0.12454 0.21872 -0.22027 0.19581 182 3PY -0.08223 -0.06042 0.05743 -0.05998 0.10728 183 3PZ 0.06455 -0.00468 -0.05042 0.05652 -0.12983 184 4XX 0.01615 0.00966 0.03323 -0.01995 -0.01823 185 4YY 0.02506 0.03825 -0.02548 -0.01240 0.00103 186 4ZZ 0.01863 0.02235 -0.01079 0.00367 -0.02296 187 4XY -0.00929 -0.00119 0.00983 -0.00299 0.02224 188 4XZ 0.01858 0.00568 -0.04167 -0.00040 -0.02495 189 4YZ 0.02211 0.01685 -0.00350 0.02440 -0.03995 86 87 88 89 90 V V V V V Eigenvalues -- 0.74710 0.76305 0.80486 0.81302 0.82474 1 1 C 1S 0.00482 -0.00630 -0.00772 0.00233 -0.02180 2 2S -0.13232 0.14626 0.06509 0.03747 0.01820 3 2PX 0.01117 0.16331 -0.14941 0.09582 0.02930 4 2PY 0.02994 -0.09276 -0.45783 0.11448 -0.01708 5 2PZ -0.02759 0.20281 0.16799 -0.02393 -0.01182 6 3S 0.12872 0.23676 -1.02539 -0.13315 0.06207 7 3PX 0.12324 -0.10827 0.61642 -0.23557 -0.04017 8 3PY -0.12561 0.32790 1.70500 -0.30884 0.11649 9 3PZ 0.06560 -0.18876 -0.36374 0.14865 -0.05687 10 4XX -0.01213 -0.02362 0.01205 0.02511 -0.04624 11 4YY -0.02129 0.03127 -0.07975 -0.01737 0.01783 12 4ZZ 0.01804 0.00368 0.02497 0.02676 -0.01477 13 4XY 0.07011 -0.03954 0.00313 -0.00068 -0.00225 14 4XZ -0.02711 -0.02693 -0.01694 -0.05695 0.05354 15 4YZ -0.05114 -0.01242 -0.01775 -0.02225 0.02975 16 2 C 1S 0.01330 0.00256 0.01209 -0.01072 -0.00455 17 2S 0.02113 0.13451 -0.15446 0.27161 -0.12688 18 2PX -0.05442 -0.03453 -0.34002 0.02899 -0.08316 19 2PY -0.28892 -0.10269 0.08666 -0.12306 0.03061 20 2PZ -0.05087 -0.55755 -0.16220 0.18865 -0.06288 21 3S -0.25882 0.13592 0.58097 -0.73539 0.49441 22 3PX 0.13959 -0.12671 1.21186 -0.01518 0.14547 23 3PY 1.04336 -0.01009 -0.02330 0.13494 -0.11006 24 3PZ -0.15740 1.26022 -0.06891 -0.78525 0.23299 25 4XX 0.01094 -0.03179 0.02417 -0.00886 0.00132 26 4YY -0.03192 0.02718 -0.03336 0.01845 -0.01717 27 4ZZ 0.01937 0.03466 0.01520 -0.00202 0.00396 28 4XY 0.00149 0.00035 -0.01275 -0.00433 0.00288 29 4XZ -0.00288 -0.00950 -0.01782 -0.00126 0.00679 30 4YZ -0.00556 -0.04402 0.00464 0.01691 -0.00799 31 3 C 1S 0.01330 0.00256 -0.01210 -0.01070 -0.00455 32 2S 0.02119 0.13462 0.15485 0.27159 -0.12686 33 2PX -0.05390 -0.03435 0.34001 0.02887 -0.08315 34 2PY 0.28861 0.10275 0.08674 0.12300 -0.03058 35 2PZ -0.05033 -0.55726 0.16220 0.18836 -0.06275 36 3S -0.25761 0.13572 -0.58187 -0.73623 0.49435 37 3PX 0.13877 -0.12712 -1.21161 -0.01494 0.14548 38 3PY -1.04220 0.00966 -0.02336 -0.13545 0.10986 39 3PZ -0.15794 1.26016 0.06865 -0.78498 0.23253 40 4XX 0.01098 -0.03176 -0.02419 -0.00882 0.00132 41 4YY -0.03195 0.02713 0.03337 0.01841 -0.01718 42 4ZZ 0.01942 0.03469 -0.01516 -0.00202 0.00396 43 4XY -0.00143 -0.00034 -0.01275 0.00436 -0.00288 44 4XZ -0.00291 -0.00951 0.01783 -0.00125 0.00677 45 4YZ 0.00552 0.04399 0.00465 -0.01691 0.00797 46 4 C 1S 0.00483 -0.00630 0.00772 0.00233 -0.02181 47 2S -0.13159 0.14682 -0.06512 0.03761 0.01824 48 2PX 0.01044 0.16283 0.14956 0.09566 0.02929 49 2PY -0.02913 0.09349 -0.45789 -0.11393 0.01691 50 2PZ -0.02780 0.20277 -0.16800 -0.02368 -0.01201 51 3S 0.12453 0.23345 1.02568 -0.13443 0.06247 52 3PX 0.12531 -0.10669 -0.61664 -0.23481 -0.04034 53 3PY 0.12311 -0.33020 1.70506 0.30696 -0.11569 54 3PZ 0.06480 -0.18968 0.36426 0.14791 -0.05621 55 4XX -0.01207 -0.02357 -0.01201 0.02511 -0.04624 56 4YY -0.02143 0.03114 0.07973 -0.01747 0.01787 57 4ZZ 0.01809 0.00373 -0.02496 0.02682 -0.01479 58 4XY -0.07015 0.03953 0.00316 0.00067 0.00225 59 4XZ -0.02712 -0.02693 0.01688 -0.05698 0.05354 60 4YZ 0.05114 0.01244 -0.01768 0.02227 -0.02975 61 5 H 1S 0.30464 0.03168 0.16001 0.11606 -0.23262 62 2S -0.30857 -0.22522 -0.76539 0.03765 0.12766 63 6 H 1S 0.30469 0.03170 -0.15985 0.11636 -0.23271 64 2S -0.30930 -0.22607 0.76531 0.03658 0.12828 65 7 C 1S -0.01221 -0.02002 -0.02025 0.01433 0.00355 66 2S 0.02241 0.21873 0.05087 -0.07761 -0.04122 67 2PX 0.22149 0.07117 0.06540 -0.17870 0.09742 68 2PY 0.11402 0.16105 0.17415 -0.23626 -0.00294 69 2PZ 0.05030 -0.20231 0.02546 -0.05913 -0.06325 70 3S 0.27138 -0.95319 0.57535 0.97393 -0.19783 71 3PX -0.17065 -0.23210 -0.28353 0.25665 -0.19313 72 3PY -0.25416 -0.45430 -0.64278 0.65114 -0.08953 73 3PZ -0.39503 0.45509 -0.66267 -0.05395 0.20514 74 4XX 0.02254 0.02451 0.00097 -0.04550 0.00858 75 4YY -0.01612 -0.00380 0.02836 0.01698 -0.00643 76 4ZZ -0.00169 -0.02142 -0.02642 0.02662 -0.00918 77 4XY 0.00060 -0.02102 -0.00256 0.02250 -0.01102 78 4XZ 0.00214 -0.00217 0.01638 -0.00747 -0.01046 79 4YZ -0.05008 0.05561 -0.00009 -0.02725 0.02498 80 8 H 1S -0.15948 -0.03607 -0.01146 0.02833 0.08467 81 2S 0.32052 -0.11193 0.43468 -0.21058 -0.17866 82 9 C 1S -0.01223 -0.02004 0.02024 0.01429 0.00356 83 2S 0.02237 0.21868 -0.05083 -0.07746 -0.04130 84 2PX 0.22082 0.07094 -0.06556 -0.17883 0.09734 85 2PY -0.11365 -0.16073 0.17433 0.23590 0.00297 86 2PZ 0.05006 -0.20231 -0.02551 -0.05882 -0.06321 87 3S 0.27097 -0.95280 -0.57473 0.97504 -0.19746 88 3PX -0.16952 -0.23168 0.28378 0.25732 -0.19295 89 3PY 0.25410 0.45426 -0.64353 -0.64953 0.08933 90 3PZ -0.39343 0.45528 0.66265 -0.05601 0.20506 91 4XX 0.02255 0.02450 -0.00100 -0.04547 0.00856 92 4YY -0.01618 -0.00379 -0.02833 0.01701 -0.00641 93 4ZZ -0.00169 -0.02143 0.02641 0.02659 -0.00917 94 4XY -0.00060 0.02102 -0.00260 -0.02251 0.01102 95 4XZ 0.00214 -0.00215 -0.01637 -0.00748 -0.01045 96 4YZ 0.05012 -0.05558 -0.00007 0.02725 -0.02497 97 10 H 1S -0.15973 -0.03617 0.01128 0.02823 0.08465 98 2S 0.32033 -0.11181 -0.43483 -0.20922 -0.17865 99 11 H 1S -0.03190 0.13865 0.02178 0.04551 -0.05992 100 2S -0.43263 -0.05358 -0.10135 0.00557 0.03182 101 12 H 1S -0.03166 0.13887 -0.02176 0.04555 -0.05992 102 2S -0.43307 -0.05362 0.10166 0.00572 0.03189 103 13 C 1S -0.00492 0.02119 0.00063 0.00547 -0.00248 104 2S 0.06885 0.08087 0.01310 0.05596 0.04210 105 2PX 0.04974 0.18915 -0.01354 0.01736 -0.02772 106 2PY -0.14837 0.13644 0.22728 -0.00294 -0.03281 107 2PZ -0.05476 -0.02901 -0.38731 -0.06974 -0.03290 108 3S -0.26756 0.14605 -0.07891 -0.35924 -0.14366 109 3PX -0.21937 -0.65356 -0.22991 0.01014 0.03132 110 3PY 0.45914 -0.15060 -1.04919 0.17406 0.05973 111 3PZ 0.30505 0.14105 1.30869 0.19085 -0.01565 112 4XX 0.00635 0.02778 0.04701 0.02605 0.00364 113 4YY -0.01688 0.00220 -0.01878 -0.00963 0.00599 114 4ZZ 0.01473 0.00977 -0.02142 -0.00797 -0.00603 115 4XY 0.04704 -0.00062 -0.00241 0.00567 -0.01018 116 4XZ 0.01872 -0.00570 -0.01296 0.00610 0.01202 117 4YZ -0.02501 -0.04250 -0.01032 -0.00551 -0.01622 118 14 H 1S -0.05692 0.24704 0.19039 0.11694 0.02698 119 2S 0.20329 0.20487 -0.36138 -0.02029 -0.04381 120 15 H 1S 0.01803 0.08871 -0.17654 -0.00361 -0.05374 121 2S 0.26074 0.15196 0.54931 0.21706 0.07977 122 16 C 1S -0.00492 0.02120 -0.00061 0.00547 -0.00248 123 2S 0.06880 0.08090 -0.01303 0.05607 0.04204 124 2PX 0.05021 0.18933 0.01359 0.01738 -0.02758 125 2PY 0.14836 -0.13637 0.22711 0.00291 0.03276 126 2PZ -0.05482 -0.02912 0.38744 -0.06994 -0.03278 127 3S -0.26743 0.14571 0.07839 -0.36000 -0.14359 128 3PX -0.22108 -0.65406 0.23002 0.01007 0.03090 129 3PY -0.45984 0.15013 -1.04887 -0.17372 -0.05944 130 3PZ 0.30560 0.14121 -1.30903 0.19115 -0.01586 131 4XX 0.00634 0.02777 -0.04699 0.02611 0.00362 132 4YY -0.01691 0.00217 0.01876 -0.00964 0.00597 133 4ZZ 0.01477 0.00981 0.02143 -0.00802 -0.00600 134 4XY -0.04705 0.00062 -0.00246 -0.00566 0.01017 135 4XZ 0.01873 -0.00568 0.01295 0.00612 0.01203 136 4YZ 0.02499 0.04248 -0.01036 0.00552 0.01622 137 17 H 1S -0.05689 0.24704 -0.19030 0.11719 0.02694 138 2S 0.20399 0.20511 0.36164 -0.02054 -0.04359 139 18 H 1S 0.01831 0.08889 0.17682 -0.00385 -0.05361 140 2S 0.26102 0.15211 -0.54935 0.21745 0.07950 141 19 C 1S -0.01029 -0.01308 -0.00003 -0.03639 0.04839 142 2S -0.06044 0.09788 -0.00008 -0.29453 0.17749 143 2PX 0.10446 -0.07458 -0.00018 -0.33827 -0.11409 144 2PY 0.00002 0.00001 0.00342 0.00000 0.00005 145 2PZ 0.25451 -0.04923 -0.00017 -0.54417 -0.68809 146 3S 0.01772 -0.15516 0.00018 0.67920 -0.44926 147 3PX -0.65994 0.20927 0.00023 0.61451 0.35124 148 3PY -0.00017 -0.00009 -0.07794 -0.00002 -0.00009 149 3PZ -0.78198 0.14721 0.00050 1.32582 1.42366 150 4XX -0.05431 -0.01380 -0.00002 -0.05377 -0.04503 151 4YY -0.05374 0.03188 -0.00001 -0.02642 0.01358 152 4ZZ 0.06082 -0.01817 -0.00001 0.01008 0.11154 153 4XY 0.00002 0.00000 -0.01158 0.00001 0.00000 154 4XZ -0.11368 0.00890 -0.00003 -0.06826 -0.07693 155 4YZ -0.00003 0.00000 0.01394 -0.00001 0.00000 156 20 H 1S 0.32990 -0.14082 -0.00013 0.00701 0.76021 157 2S -0.03552 0.06889 -0.00032 -1.06645 -1.32160 158 21 H 1S -0.42966 -0.10586 -0.00032 -0.53916 -0.10224 159 2S -0.18982 0.23696 0.00045 1.03408 1.09375 160 22 O 1S -0.01074 0.00578 0.00411 0.00802 -0.00382 161 2S -0.03454 -0.02253 -0.03051 -0.18145 0.17787 162 2PX 0.04320 0.07617 0.01818 0.19289 -0.17571 163 2PY 0.16251 -0.08077 0.01316 -0.04398 0.02571 164 2PZ 0.07632 0.00932 0.00091 -0.07583 0.20052 165 3S 0.25836 -0.07842 0.13720 0.00555 -0.14739 166 3PX 0.05305 -0.11361 -0.10051 -0.26614 0.11893 167 3PY -0.19175 0.03898 -0.12396 0.23163 -0.13603 168 3PZ 0.04977 0.02487 0.02614 -0.06391 -0.31844 169 4XX -0.00696 0.00830 -0.01904 -0.04718 0.07345 170 4YY 0.02042 -0.01747 0.02965 -0.06183 0.06071 171 4ZZ -0.04611 -0.01039 -0.01718 -0.05523 0.03654 172 4XY -0.01371 0.00863 -0.03110 -0.02246 0.03532 173 4XZ 0.03089 -0.00710 -0.00348 0.03575 0.00759 174 4YZ 0.03913 -0.01443 0.01025 0.03351 0.02398 175 23 O 1S -0.01075 0.00577 -0.00410 0.00802 -0.00382 176 2S -0.03462 -0.02266 0.03037 -0.18151 0.17790 177 2PX 0.04307 0.07606 -0.01786 0.19285 -0.17571 178 2PY -0.16258 0.08076 0.01315 0.04399 -0.02575 179 2PZ 0.07626 0.00930 -0.00094 -0.07587 0.20053 180 3S 0.25939 -0.07749 -0.13732 0.00589 -0.14756 181 3PX 0.05345 -0.11330 0.10010 -0.26612 0.11889 182 3PY 0.19200 -0.03878 -0.12411 -0.23152 0.13602 183 3PZ 0.04953 0.02471 -0.02616 -0.06388 -0.31847 184 4XX -0.00698 0.00826 0.01899 -0.04719 0.07346 185 4YY 0.02045 -0.01747 -0.02970 -0.06180 0.06070 186 4ZZ -0.04616 -0.01044 0.01714 -0.05528 0.03655 187 4XY 0.01376 -0.00858 -0.03108 0.02249 -0.03533 188 4XZ 0.03083 -0.00714 0.00349 0.03575 0.00759 189 4YZ -0.03921 0.01436 0.01023 -0.03354 -0.02398 91 92 93 94 95 V V V V V Eigenvalues -- 0.83567 0.84781 0.84911 0.85911 0.86660 1 1 C 1S 0.01140 0.01846 -0.01112 -0.00750 0.00191 2 2S -0.20692 -0.10822 0.01709 -0.17963 0.03702 3 2PX 0.03439 -0.28144 -0.01791 0.14907 -0.06425 4 2PY -0.07551 -0.18025 0.09680 0.06842 -0.29329 5 2PZ 0.43099 0.18734 -0.20861 -0.07089 0.13756 6 3S -0.14346 0.27347 0.03139 0.22082 -0.57104 7 3PX 0.25672 0.44071 -0.06660 -0.38564 0.27735 8 3PY 0.86425 0.37030 -0.06264 -0.12879 0.85350 9 3PZ -1.63419 -0.45651 0.71772 0.25867 -0.42862 10 4XX -0.00626 -0.00628 0.03307 0.03809 -0.01768 11 4YY -0.02541 0.00688 0.00861 -0.02730 -0.03879 12 4ZZ -0.02270 -0.01016 -0.03387 -0.01445 0.03352 13 4XY 0.00160 0.00524 -0.01217 0.00306 0.01093 14 4XZ 0.01041 -0.01905 0.00450 0.00249 -0.01684 15 4YZ -0.00332 -0.01475 0.00890 -0.03401 -0.01822 16 2 C 1S -0.01295 0.01213 -0.00761 0.00057 0.02484 17 2S 0.06639 -0.00480 -0.06930 0.09010 -0.23058 18 2PX 0.13251 0.14634 -0.24936 0.02753 0.02279 19 2PY -0.00026 0.16910 0.24238 -0.04613 -0.23541 20 2PZ -0.00494 -0.02449 0.16192 0.01898 -0.12386 21 3S -0.32091 -0.21841 1.44370 -0.06194 0.78227 22 3PX -0.48949 -0.33156 1.39572 0.19506 -0.30413 23 3PY -0.28849 -0.27040 -1.22617 0.00188 0.25896 24 3PZ 0.74769 0.39385 -0.48426 -0.32998 0.36015 25 4XX -0.03974 0.01100 -0.01068 0.01120 -0.05055 26 4YY 0.04020 0.01008 -0.00020 -0.00271 0.08247 27 4ZZ -0.01086 -0.00450 0.03240 0.00403 -0.03979 28 4XY 0.00200 -0.00979 0.03192 0.01345 -0.00924 29 4XZ 0.03136 0.00030 -0.00021 -0.00554 0.00511 30 4YZ -0.00528 -0.00710 0.00121 -0.00980 -0.04975 31 3 C 1S 0.01293 0.01203 0.00778 0.00058 -0.02484 32 2S -0.06635 -0.00571 0.06929 0.08993 0.23063 33 2PX -0.13271 0.14292 0.25131 0.02718 -0.02281 34 2PY -0.00022 -0.17254 0.23998 0.04568 -0.23512 35 2PZ 0.00497 -0.02246 -0.16227 0.01888 0.12382 36 3S 0.32137 -0.19836 -1.44640 -0.05858 -0.78219 37 3PX 0.48962 -0.31217 -1.39926 0.19656 0.30457 38 3PY -0.28785 0.28701 -1.22226 0.00104 0.25830 39 3PZ -0.74809 0.38717 0.48931 -0.32950 -0.36085 40 4XX 0.03972 0.01095 0.01083 0.01114 0.05055 41 4YY -0.04020 0.00998 0.00033 -0.00266 -0.08247 42 4ZZ 0.01087 -0.00401 -0.03243 0.00408 0.03978 43 4XY 0.00201 0.00934 0.03202 -0.01350 -0.00919 44 4XZ -0.03137 0.00024 0.00022 -0.00556 -0.00510 45 4YZ -0.00531 0.00707 0.00133 0.00991 -0.04977 46 4 C 1S -0.01141 0.01830 0.01135 -0.00751 -0.00194 47 2S 0.20719 -0.10783 -0.01882 -0.17944 -0.03730 48 2PX -0.03408 -0.28170 0.01442 0.14894 0.06464 49 2PY -0.07569 0.17872 0.09905 -0.06803 -0.29337 50 2PZ -0.43113 0.18401 0.21093 -0.07092 -0.13770 51 3S 0.14282 0.27435 -0.02727 0.21942 0.57157 52 3PX -0.25727 0.43940 0.07181 -0.38507 -0.27809 53 3PY 0.86456 -0.36811 -0.06739 0.12710 0.85357 54 3PZ 1.63479 -0.44479 -0.72321 0.25881 0.42922 55 4XX 0.00630 -0.00583 -0.03309 0.03811 0.01772 56 4YY 0.02540 0.00703 -0.00855 -0.02737 0.03875 57 4ZZ 0.02273 -0.01059 0.03367 -0.01443 -0.03354 58 4XY 0.00161 -0.00507 -0.01223 -0.00306 0.01094 59 4XZ -0.01040 -0.01899 -0.00469 0.00246 0.01684 60 4YZ -0.00335 0.01463 0.00913 0.03402 -0.01815 61 5 H 1S 0.01639 0.09943 -0.22769 0.00707 0.23064 62 2S -1.13640 -0.48930 0.51890 0.13318 -0.63603 63 6 H 1S -0.01648 0.09632 0.22887 0.00713 -0.23064 64 2S 1.13709 -0.48079 -0.52498 0.13278 0.63620 65 7 C 1S -0.01248 -0.01455 0.01494 0.00232 0.02009 66 2S 0.25392 0.11395 0.04237 0.05284 -0.19901 67 2PX 0.03031 -0.03017 0.33324 0.01700 0.18894 68 2PY -0.35225 0.15438 -0.43333 -0.10210 -0.09679 69 2PZ 0.04047 0.09089 -0.27517 -0.19321 -0.45536 70 3S -1.50832 -0.56669 -1.45448 0.40695 -0.16812 71 3PX -0.19922 0.12233 -1.39312 -0.03375 -0.57357 72 3PY 0.79574 -0.34318 1.94750 0.34441 0.59472 73 3PZ 0.26999 -0.13358 1.49203 0.25000 1.43830 74 4XX 0.01684 0.01187 0.01008 -0.03512 -0.01871 75 4YY -0.04398 0.00452 -0.06327 0.01877 -0.03643 76 4ZZ 0.02809 -0.01561 0.01927 0.01809 0.00625 77 4XY 0.00169 -0.00066 0.00845 0.02051 -0.01833 78 4XZ -0.02265 0.01508 -0.00476 0.01953 -0.03008 79 4YZ 0.00640 -0.00046 -0.00572 0.00655 0.04852 80 8 H 1S -0.00720 -0.08682 0.17917 0.01204 0.32299 81 2S -0.22458 0.34124 -1.42076 -0.26695 -1.28247 82 9 C 1S 0.01251 -0.01435 -0.01514 0.00236 -0.02008 83 2S -0.25396 0.11436 -0.04073 0.05288 0.19906 84 2PX -0.03021 -0.02579 -0.33336 0.01779 -0.18893 85 2PY -0.35200 -0.14925 -0.43546 0.10290 -0.09684 86 2PZ -0.04071 0.08725 0.27598 -0.19437 0.45514 87 3S 1.50863 -0.58458 1.44680 0.40324 0.16901 88 3PX 0.19889 0.10398 1.39375 -0.03688 0.57337 89 3PY 0.79536 0.31929 1.95235 -0.34816 0.59483 90 3PZ -0.26931 -0.11392 -1.49253 0.25511 -1.43818 91 4XX -0.01689 0.01200 -0.00995 -0.03510 0.01869 92 4YY 0.04400 0.00377 0.06337 0.01863 0.03642 93 4ZZ -0.02805 -0.01542 -0.01948 0.01810 -0.00621 94 4XY 0.00167 0.00054 0.00839 -0.02052 -0.01838 95 4XZ 0.02264 0.01509 0.00502 0.01950 0.03006 96 4YZ 0.00640 0.00058 -0.00572 -0.00660 0.04856 97 10 H 1S 0.00739 -0.08464 -0.18044 0.01274 -0.32305 98 2S 0.22399 0.32323 1.42481 -0.27107 1.28233 99 11 H 1S -0.00289 -0.01809 0.15588 0.01223 -0.27998 100 2S -0.03425 0.18943 -0.62573 0.04713 0.68899 101 12 H 1S 0.00288 -0.01585 -0.15622 0.01236 0.28008 102 2S 0.03438 0.18038 0.62875 0.04607 -0.68953 103 13 C 1S -0.00708 -0.00214 0.00894 0.01126 0.00079 104 2S 0.15887 -0.23611 -0.11181 0.18700 0.05360 105 2PX -0.38895 0.16760 0.00478 0.39042 0.18638 106 2PY -0.22262 0.09681 0.18086 -0.04239 -0.14438 107 2PZ -0.24049 0.31194 -0.15064 0.28314 0.18841 108 3S -0.14478 0.88046 0.87868 -0.76062 -0.07426 109 3PX 1.39305 -0.17856 -0.25748 -0.62058 -0.42812 110 3PY 1.09183 -0.43140 -0.93325 0.32882 0.51546 111 3PZ 0.41663 -0.46489 1.14599 -0.36854 -0.85201 112 4XX -0.01275 -0.06137 -0.03334 -0.02714 -0.00381 113 4YY 0.02649 -0.00704 -0.02138 0.00213 0.01359 114 4ZZ 0.00693 0.03905 0.06767 0.05607 -0.00071 115 4XY -0.00454 0.04179 0.00479 0.07054 0.01467 116 4XZ -0.00588 -0.02782 -0.04353 0.02894 0.00054 117 4YZ -0.00810 0.08277 0.00668 0.03939 -0.00628 118 14 H 1S -0.05963 -0.34679 -0.12686 -0.17135 -0.06937 119 2S -0.48241 0.33447 -0.10495 0.85452 0.56210 120 15 H 1S -0.09512 0.28367 0.15828 0.37622 -0.01474 121 2S 0.65410 -0.85480 0.06659 -0.43569 -0.42642 122 16 C 1S 0.00709 -0.00202 -0.00894 0.01127 -0.00077 123 2S -0.15861 -0.23785 0.10880 0.18684 -0.05333 124 2PX 0.38877 0.16778 -0.00199 0.39056 -0.18594 125 2PY -0.22259 -0.09962 0.17955 0.04231 -0.14423 126 2PZ 0.24015 0.30986 0.15525 0.28335 -0.18829 127 3S 0.14389 0.89258 -0.86778 -0.75903 0.07297 128 3PX -1.39287 -0.18290 0.25444 -0.62132 0.42718 129 3PY 1.09151 0.44516 -0.92730 -0.32846 0.51442 130 3PZ -0.41596 -0.44870 -1.15297 -0.36849 0.85204 131 4XX 0.01279 -0.06176 0.03247 -0.02716 0.00381 132 4YY -0.02646 -0.00731 0.02127 0.00212 -0.01360 133 4ZZ -0.00696 0.03987 -0.06705 0.05614 0.00076 134 4XY -0.00448 -0.04183 0.00413 -0.07056 0.01463 135 4XZ 0.00591 -0.02842 0.04323 0.02883 -0.00047 136 4YZ -0.00804 -0.08290 0.00554 -0.03943 -0.00628 137 17 H 1S 0.05990 -0.34826 0.12202 -0.17154 0.06946 138 2S 0.48209 0.33294 0.11060 0.85501 -0.56131 139 18 H 1S 0.09488 0.28581 -0.15382 0.37638 0.01505 140 2S -0.65328 -0.85386 -0.07876 -0.43628 0.42634 141 19 C 1S 0.00001 -0.02395 -0.00013 0.02832 0.00002 142 2S -0.00017 0.31769 0.00186 -0.59418 -0.00062 143 2PX 0.00011 -0.19456 -0.00107 0.21509 0.00024 144 2PY 0.00074 0.00002 -0.00219 0.00001 0.00929 145 2PZ 0.00017 -0.19891 -0.00127 -0.11701 -0.00002 146 3S 0.00035 -0.61811 -0.00368 1.22497 0.00127 147 3PX -0.00020 0.53364 0.00300 -0.49955 -0.00057 148 3PY 0.00700 0.00063 -0.09532 0.00002 -0.00538 149 3PZ -0.00025 0.29032 0.00201 0.49401 0.00027 150 4XX 0.00004 -0.06537 -0.00036 0.07533 0.00007 151 4YY -0.00003 0.06309 0.00034 -0.11123 -0.00011 152 4ZZ -0.00002 0.01435 0.00009 -0.00164 -0.00001 153 4XY 0.00332 -0.00007 0.01039 0.00000 -0.00182 154 4XZ 0.00005 -0.04600 -0.00026 0.02620 0.00004 155 4YZ 0.00987 -0.00004 0.00671 0.00000 -0.00534 156 20 H 1S -0.00014 -0.00217 0.00010 0.18054 0.00010 157 2S 0.00020 -0.02355 -0.00038 -0.76010 -0.00057 158 21 H 1S 0.00029 -0.41001 -0.00223 0.47329 0.00047 159 2S -0.00057 0.92126 0.00534 -0.78845 -0.00094 160 22 O 1S -0.00562 -0.00136 0.00254 0.00108 0.00061 161 2S -0.05965 -0.08353 -0.03974 0.04954 -0.06783 162 2PX 0.03272 0.06118 0.02042 -0.04896 -0.04438 163 2PY -0.00385 -0.03324 -0.04196 0.02111 -0.01544 164 2PZ 0.10959 0.02558 0.01505 0.00322 -0.06115 165 3S 0.44807 0.32732 -0.10488 -0.32763 0.21254 166 3PX 0.13625 -0.03323 -0.13996 -0.02730 0.06191 167 3PY -0.10121 -0.06230 0.04454 0.04666 -0.03199 168 3PZ -0.04448 -0.06600 -0.00069 -0.00499 0.05711 169 4XX -0.01362 0.00694 -0.03782 -0.04696 -0.01168 170 4YY -0.01388 -0.03630 -0.01551 0.05671 0.00093 171 4ZZ -0.01918 -0.04043 0.01252 0.02833 -0.03895 172 4XY -0.01598 0.01915 0.01339 -0.03676 -0.01764 173 4XZ -0.00865 -0.01958 -0.00054 0.02892 0.01101 174 4YZ -0.00543 0.02716 -0.01161 -0.00719 0.01494 175 23 O 1S 0.00563 -0.00131 -0.00255 0.00109 -0.00061 176 2S 0.05969 -0.08393 0.03895 0.04940 0.06790 177 2PX -0.03273 0.06146 -0.01974 -0.04900 0.04430 178 2PY -0.00381 0.03377 -0.04168 -0.02104 -0.01548 179 2PZ -0.10976 0.02570 -0.01457 0.00316 0.06111 180 3S -0.44848 0.32519 0.10847 -0.32734 -0.21319 181 3PX -0.13628 -0.03532 0.13951 -0.02739 -0.06196 182 3PY -0.10144 0.06159 0.04555 -0.04662 -0.03205 183 3PZ 0.04471 -0.06596 -0.00024 -0.00496 -0.05702 184 4XX 0.01360 0.00646 0.03790 -0.04702 0.01159 185 4YY 0.01389 -0.03647 0.01520 0.05671 -0.00085 186 4ZZ 0.01922 -0.04021 -0.01293 0.02828 0.03900 187 4XY -0.01596 -0.01934 0.01317 0.03677 -0.01757 188 4XZ 0.00866 -0.01958 0.00030 0.02893 -0.01095 189 4YZ -0.00539 -0.02701 -0.01192 0.00719 0.01497 96 97 98 99 100 V V V V V Eigenvalues -- 0.88230 0.88805 0.89108 0.89725 0.90402 1 1 C 1S -0.00487 -0.00327 -0.00752 0.00908 -0.00626 2 2S -0.39783 -0.14897 -0.03099 -0.21443 0.36029 3 2PX 0.15064 0.05283 0.00063 -0.14322 0.00961 4 2PY -0.14634 -0.11956 0.09811 -0.13281 0.16707 5 2PZ 0.23081 0.23735 -0.21041 0.18781 -0.25255 6 3S 0.96469 0.20191 0.52353 0.50026 -0.83095 7 3PX -0.19054 0.11918 -0.26814 0.34763 -0.10322 8 3PY 0.39952 0.54056 -0.67961 0.25346 -0.45285 9 3PZ -0.43120 -0.83555 0.78747 -0.44345 0.58985 10 4XX -0.03899 -0.01941 0.02124 -0.02171 0.02827 11 4YY -0.01887 -0.02139 0.02189 -0.01304 0.01990 12 4ZZ -0.00334 -0.00289 -0.02037 0.01890 0.00551 13 4XY 0.02734 0.00247 -0.00122 0.04093 -0.04944 14 4XZ 0.00387 0.00822 0.00988 -0.05601 0.00386 15 4YZ -0.05375 -0.00731 0.01586 -0.01925 0.05180 16 2 C 1S 0.00054 -0.01293 0.01884 0.01047 0.01557 17 2S -0.13897 -0.06863 -0.36458 -0.13254 -0.01563 18 2PX -0.02534 -0.20301 0.00449 0.01492 -0.00094 19 2PY -0.21458 -0.08414 -0.56224 -0.10911 -0.24439 20 2PZ 0.08232 0.18596 0.22054 -0.06034 -0.01829 21 3S -0.18075 -0.84698 0.34136 0.36002 -0.09766 22 3PX 0.09479 0.71850 0.49870 -0.46706 -0.15645 23 3PY 0.76099 0.45461 1.66229 0.42552 0.79128 24 3PZ -0.45292 -1.62405 -1.11146 0.85039 0.22127 25 4XX -0.01882 -0.01330 -0.02544 0.01854 -0.00326 26 4YY 0.00700 -0.00988 0.06494 0.00393 0.03558 27 4ZZ -0.03106 -0.01741 -0.07991 -0.03214 -0.03983 28 4XY -0.02635 -0.00760 -0.02750 -0.00944 -0.00298 29 4XZ 0.02746 0.03115 0.00589 -0.02191 -0.03275 30 4YZ 0.01744 0.05802 0.04541 -0.03349 0.01637 31 3 C 1S 0.00057 0.01290 -0.01887 0.01043 0.01557 32 2S -0.13954 0.06872 0.36477 -0.13135 -0.01537 33 2PX -0.02541 0.20290 -0.00443 0.01537 -0.00095 34 2PY 0.21538 -0.08405 -0.56258 0.10756 0.24431 35 2PZ 0.08250 -0.18599 -0.22042 -0.06124 -0.01837 36 3S -0.17984 0.84704 -0.34262 0.35975 -0.09807 37 3PX 0.09541 -0.71778 -0.49763 -0.47050 -0.15684 38 3PY -0.76334 0.45452 1.66300 -0.42075 -0.79112 39 3PZ -0.45380 1.62320 1.10926 0.85649 0.22210 40 4XX -0.01887 0.01324 0.02538 0.01860 -0.00327 41 4YY 0.00712 0.00985 -0.06498 0.00377 0.03559 42 4ZZ -0.03117 0.01749 0.08001 -0.03189 -0.03980 43 4XY 0.02636 -0.00760 -0.02748 0.00936 0.00297 44 4XZ 0.02747 -0.03112 -0.00579 -0.02198 -0.03276 45 4YZ -0.01745 0.05796 0.04525 0.03370 -0.01633 46 4 C 1S -0.00489 0.00325 0.00749 0.00912 -0.00626 47 2S -0.39779 0.14938 0.03111 -0.21415 0.36048 48 2PX 0.15062 -0.05262 -0.00010 -0.14326 0.00959 49 2PY 0.14623 -0.11975 0.09800 0.13284 -0.16698 50 2PZ 0.23051 -0.23759 0.21019 0.18821 -0.25259 51 3S 0.96515 -0.20282 -0.52360 0.49853 -0.83144 52 3PX -0.19075 -0.11961 0.26707 0.34813 -0.10315 53 3PY -0.39869 0.54087 -0.67954 -0.25439 0.45267 54 3PZ -0.43001 0.83623 -0.78704 -0.44505 0.59001 55 4XX -0.03897 0.01945 -0.02127 -0.02176 0.02827 56 4YY -0.01886 0.02142 -0.02186 -0.01306 0.01991 57 4ZZ -0.00333 0.00286 0.02030 0.01897 0.00553 58 4XY -0.02734 0.00252 -0.00113 -0.04092 0.04944 59 4XZ 0.00387 -0.00814 -0.00970 -0.05605 0.00385 60 4YZ 0.05373 -0.00737 0.01586 0.01929 -0.05179 61 5 H 1S 0.14615 0.06527 -0.15930 0.16334 -0.22167 62 2S -0.76370 -0.78301 0.70025 -0.67975 0.92321 63 6 H 1S 0.14599 -0.06556 0.15900 0.16379 -0.22157 64 2S -0.76275 0.78410 -0.69951 -0.68088 0.92325 65 7 C 1S -0.02136 -0.00681 0.00465 0.00553 -0.00764 66 2S 0.01098 0.10166 -0.14379 -0.02001 0.32304 67 2PX -0.21914 -0.07774 -0.06371 -0.00446 -0.19875 68 2PY 0.12669 -0.24827 -0.09351 0.08454 0.20387 69 2PZ 0.26869 0.38519 0.18925 -0.05473 0.36316 70 3S 0.25156 0.06382 1.07522 -0.75811 -0.90198 71 3PX 0.39111 0.32375 0.35888 0.05502 0.50406 72 3PY -0.19422 1.47974 0.48991 -0.66543 -0.63442 73 3PZ -0.87675 -2.04275 -1.23637 0.09697 -0.88058 74 4XX 0.02896 0.02089 -0.01249 -0.00045 0.02032 75 4YY -0.01100 -0.02736 -0.01763 -0.03671 0.00914 76 4ZZ -0.02057 0.03477 0.04451 0.02700 0.02658 77 4XY 0.03163 0.00491 0.00558 -0.06952 0.01824 78 4XZ -0.00052 -0.02677 -0.00987 -0.03467 0.04272 79 4YZ -0.07046 -0.02099 0.00334 0.04742 -0.04595 80 8 H 1S -0.26150 -0.04376 -0.03362 0.31304 -0.18765 81 2S 0.83014 0.58296 0.28930 -0.07953 1.15506 82 9 C 1S -0.02134 0.00681 -0.00469 0.00553 -0.00764 83 2S 0.01071 -0.10184 0.14377 -0.01984 0.32309 84 2PX -0.21907 0.07793 0.06355 -0.00427 -0.19873 85 2PY -0.12686 -0.24789 -0.09341 -0.08527 -0.20409 86 2PZ 0.26867 -0.38534 -0.18875 -0.05575 0.36301 87 3S 0.25321 -0.06246 -1.07311 -0.76106 -0.90226 88 3PX 0.39121 -0.32458 -0.35890 0.05379 0.50387 89 3PY 0.19471 1.47800 0.48793 0.66973 0.63551 90 3PZ -0.87745 2.04343 1.23535 0.10373 -0.87968 91 4XX 0.02895 -0.02089 0.01255 -0.00050 0.02032 92 4YY -0.01106 0.02741 0.01772 -0.03655 0.00912 93 4ZZ -0.02050 -0.03483 -0.04464 0.02679 0.02659 94 4XY -0.03162 0.00479 0.00536 0.06956 -0.01824 95 4XZ -0.00057 0.02679 0.00996 -0.03456 0.04270 96 4YZ 0.07044 -0.02093 0.00356 -0.04748 0.04595 97 10 H 1S -0.26143 0.04342 0.03240 0.31308 -0.18766 98 2S 0.83014 -0.58343 -0.28817 -0.08093 1.15498 99 11 H 1S 0.12062 0.00803 -0.34318 0.05346 0.27982 100 2S -0.58003 0.18641 1.46355 -0.38572 -0.70940 101 12 H 1S 0.12010 -0.00803 0.34295 0.05428 0.27987 102 2S -0.57782 -0.18609 -1.46246 -0.38992 -0.70968 103 13 C 1S 0.00605 -0.00289 0.00263 -0.02599 -0.00464 104 2S -0.41339 0.17287 0.01426 -0.02917 0.19100 105 2PX -0.10068 0.44443 -0.05118 -0.05743 0.11025 106 2PY 0.10038 0.11298 0.07034 -0.01935 -0.00359 107 2PZ 0.13667 0.23741 -0.33659 -0.04406 0.11734 108 3S 0.72254 -0.21533 -0.28299 0.75913 0.05617 109 3PX 0.09356 -1.51539 -0.07479 -0.08450 -0.37049 110 3PY -0.05439 -0.90314 -0.73485 -0.30711 -0.07368 111 3PZ -0.25135 -0.42206 1.16500 0.19713 -0.21913 112 4XX 0.01080 -0.03545 0.01368 -0.03490 -0.01974 113 4YY -0.07128 0.00133 -0.00122 0.03682 0.03698 114 4ZZ -0.00713 0.05814 -0.01593 -0.01895 0.02127 115 4XY -0.07034 0.02943 0.02383 -0.00854 -0.00995 116 4XZ 0.00604 -0.02380 0.02683 -0.03470 -0.04776 117 4YZ 0.00876 -0.00299 -0.03633 -0.05587 -0.01270 118 14 H 1S 0.29726 -0.27458 0.11393 -0.21166 -0.12942 119 2S -0.47068 1.08734 -0.31894 -0.02422 0.39423 120 15 H 1S 0.02947 0.17721 -0.02035 -0.32001 -0.10508 121 2S -0.29165 -0.72308 0.69409 0.23380 -0.16413 122 16 C 1S 0.00605 0.00293 -0.00255 -0.02600 -0.00464 123 2S -0.41339 -0.17276 -0.01497 -0.02947 0.19092 124 2PX -0.10069 -0.44448 0.05087 -0.05787 0.11019 125 2PY -0.10046 0.11296 0.07001 0.01987 0.00366 126 2PZ 0.13629 -0.23759 0.33668 -0.04315 0.11752 127 3S 0.72199 0.21414 0.28233 0.76018 0.05619 128 3PX 0.09373 1.51585 0.07597 -0.08190 -0.36992 129 3PY 0.05524 -0.90354 -0.73489 0.30248 0.07293 130 3PZ -0.25037 0.42202 -1.16593 0.19326 -0.21999 131 4XX 0.01077 0.03552 -0.01353 -0.03491 -0.01974 132 4YY -0.07126 -0.00137 0.00103 0.03680 0.03698 133 4ZZ -0.00714 -0.05813 0.01588 -0.01897 0.02127 134 4XY 0.07032 0.02942 0.02398 0.00864 0.00997 135 4XZ 0.00610 0.02389 -0.02671 -0.03474 -0.04775 136 4YZ -0.00875 -0.00301 -0.03647 0.05578 0.01269 137 17 H 1S 0.29730 0.27502 -0.11270 -0.21169 -0.12945 138 2S -0.47091 -1.08765 0.31761 -0.02459 0.39421 139 18 H 1S 0.02947 -0.17684 0.02102 -0.32016 -0.10507 140 2S -0.29111 0.72315 -0.69479 0.23243 -0.16445 141 19 C 1S 0.01455 0.00000 0.00001 -0.00424 0.01179 142 2S -0.12017 0.00053 0.00119 -0.79095 -0.10177 143 2PX 0.00922 -0.00016 -0.00041 0.27493 0.06513 144 2PY 0.00000 -0.00343 0.00625 0.00001 0.00000 145 2PZ -0.20258 0.00014 0.00014 -0.15275 -0.02879 146 3S 0.14889 -0.00135 -0.00316 2.08137 0.36079 147 3PX -0.20401 0.00012 0.00024 -0.22265 0.15388 148 3PY 0.00000 -0.00901 -0.06146 -0.00014 0.00000 149 3PZ 0.74324 -0.00019 0.00016 0.09572 -0.05874 150 4XX 0.05558 0.00000 0.00005 -0.02244 -0.01676 151 4YY -0.05506 0.00003 0.00004 -0.03572 0.01912 152 4ZZ -0.00945 0.00000 -0.00001 0.00222 0.02530 153 4XY 0.00000 -0.01253 0.00059 -0.00001 -0.00001 154 4XZ -0.00033 0.00001 0.00002 -0.01680 0.01499 155 4YZ 0.00001 0.00489 -0.00417 0.00000 0.00000 156 20 H 1S 0.02052 -0.00015 -0.00036 0.23785 0.18570 157 2S -0.53188 0.00058 0.00101 -0.80013 -0.16605 158 21 H 1S 0.20589 -0.00014 -0.00020 0.16753 0.05319 159 2S -0.04201 0.00040 0.00103 -0.66464 -0.06491 160 22 O 1S -0.00655 -0.00312 0.00205 -0.00256 0.00884 161 2S 0.06957 0.01711 -0.01072 -0.22848 -0.02614 162 2PX -0.09034 0.06262 -0.00436 -0.03043 0.07708 163 2PY 0.07775 0.04297 -0.00080 -0.20597 -0.15535 164 2PZ -0.05062 0.08828 -0.01968 -0.10003 0.08490 165 3S -0.08874 0.10408 -0.19095 0.28746 -0.15925 166 3PX 0.06674 -0.00283 -0.08773 0.16527 -0.13364 167 3PY -0.21604 -0.11050 0.05362 0.26981 0.34757 168 3PZ 0.04552 -0.05059 0.02643 0.06656 -0.12708 169 4XX -0.00982 0.00654 -0.01073 -0.07685 -0.00312 170 4YY 0.06133 0.00889 -0.01534 -0.06126 -0.03344 171 4ZZ 0.00614 0.00333 0.01274 -0.09613 0.00741 172 4XY -0.01306 -0.01406 0.02015 -0.03744 0.00435 173 4XZ 0.02068 0.00263 0.01086 0.01822 -0.00749 174 4YZ -0.00497 -0.00706 -0.00356 0.03302 -0.01021 175 23 O 1S -0.00654 0.00313 -0.00205 -0.00257 0.00885 176 2S 0.06950 -0.01679 0.01148 -0.22845 -0.02616 177 2PX -0.09039 -0.06257 0.00435 -0.03053 0.07707 178 2PY -0.07769 0.04268 -0.00150 0.20602 0.15540 179 2PZ -0.05070 -0.08813 0.01995 -0.10006 0.08490 180 3S -0.08888 -0.10448 0.19013 0.28792 -0.15923 181 3PX 0.06664 0.00265 0.08738 0.16566 -0.13363 182 3PY 0.21590 -0.11015 0.05477 -0.26981 -0.34766 183 3PZ 0.04559 0.05052 -0.02660 0.06653 -0.12713 184 4XX -0.00984 -0.00642 0.01097 -0.07681 -0.00312 185 4YY 0.06130 -0.00882 0.01558 -0.06121 -0.03342 186 4ZZ 0.00612 -0.00319 -0.01246 -0.09618 0.00739 187 4XY 0.01303 -0.01411 0.02004 0.03748 -0.00434 188 4XZ 0.02070 -0.00267 -0.01089 0.01818 -0.00749 189 4YZ 0.00497 -0.00702 -0.00345 -0.03303 0.01020 101 102 103 104 105 V V V V V Eigenvalues -- 0.91950 0.95055 0.96227 0.97337 0.98561 1 1 C 1S 0.00372 0.00230 -0.00986 -0.01329 0.00075 2 2S 0.12437 0.24947 -0.19009 0.04732 0.64320 3 2PX -0.09302 -0.14992 -0.04031 -0.05845 0.02041 4 2PY 0.03904 0.07755 0.07905 -0.05720 -0.05214 5 2PZ 0.04496 -0.06243 -0.08634 -0.00477 -0.26747 6 3S -0.18083 -0.67331 1.06267 -0.19962 -2.50870 7 3PX 0.15087 0.30250 -0.07873 0.63742 0.40901 8 3PY -0.08837 -0.29770 -0.66524 0.29470 0.62104 9 3PZ -0.02583 0.14345 0.52809 -0.19330 0.72102 10 4XX 0.02839 0.00517 0.00121 0.01167 0.00747 11 4YY -0.00141 0.00939 0.00904 -0.00977 -0.00056 12 4ZZ 0.00310 0.00929 -0.01371 -0.01905 0.02255 13 4XY -0.02312 0.01129 -0.01147 -0.00044 0.00695 14 4XZ -0.02628 -0.01698 -0.00276 -0.01190 0.01168 15 4YZ -0.01466 0.07992 0.00319 0.00800 0.01043 16 2 C 1S -0.00459 -0.00595 -0.00522 0.00838 0.01182 17 2S 0.31145 -0.30328 -0.01790 -0.16823 0.14246 18 2PX -0.04571 -0.04957 -0.03404 -0.02375 0.00373 19 2PY 0.38752 -0.27619 0.01872 -0.18985 0.04404 20 2PZ -0.07832 -0.00673 -0.04951 -0.27828 -0.21090 21 3S -0.66536 0.84254 0.48422 1.70559 -0.72813 22 3PX 0.17121 0.21579 0.16189 -0.24354 -0.21431 23 3PY -0.80621 0.34759 -0.13452 0.27451 -0.19092 24 3PZ -0.05382 -0.19716 0.54745 2.11738 0.57374 25 4XX -0.00387 -0.03729 -0.01882 -0.07710 -0.00586 26 4YY -0.02878 0.02239 -0.00611 0.01802 0.05914 27 4ZZ 0.08432 -0.03675 0.02269 0.07325 -0.02617 28 4XY 0.01547 -0.00408 0.05136 0.04801 -0.02977 29 4XZ 0.01148 0.02586 0.02628 -0.02440 0.00075 30 4YZ 0.01143 0.00127 0.01509 0.02647 -0.02530 31 3 C 1S -0.00458 -0.00595 0.00522 -0.00838 -0.01181 32 2S 0.31127 -0.30327 0.01762 0.16811 -0.14221 33 2PX -0.04564 -0.04970 0.03406 0.02385 -0.00369 34 2PY -0.38743 0.27616 0.01889 -0.18981 0.04392 35 2PZ -0.07836 -0.00667 0.04951 0.27822 0.21096 36 3S -0.66470 0.84282 -0.48364 -1.70551 0.72732 37 3PX 0.17144 0.21609 -0.16194 0.24306 0.21442 38 3PY 0.80619 -0.34718 -0.13491 0.27466 -0.19046 39 3PZ -0.05399 -0.19697 -0.54731 -2.11691 -0.57426 40 4XX -0.00387 -0.03732 0.01879 0.07709 0.00587 41 4YY -0.02877 0.02239 0.00614 -0.01801 -0.05913 42 4ZZ 0.08429 -0.03672 -0.02272 -0.07328 0.02618 43 4XY -0.01545 0.00400 0.05137 0.04804 -0.02973 44 4XZ 0.01149 0.02588 -0.02626 0.02439 -0.00075 45 4YZ -0.01146 -0.00129 0.01510 0.02650 -0.02534 46 4 C 1S 0.00372 0.00229 0.00986 0.01328 -0.00075 47 2S 0.12445 0.24907 0.19016 -0.04727 -0.64318 48 2PX -0.09303 -0.14996 0.04021 0.05846 -0.02038 49 2PY -0.03897 -0.07758 0.07898 -0.05724 -0.05212 50 2PZ 0.04488 -0.06229 0.08624 0.00478 0.26752 51 3S -0.18145 -0.67156 -1.06297 0.19965 2.50901 52 3PX 0.15093 0.30244 0.07894 -0.63743 -0.40907 53 3PY 0.08797 0.29816 -0.66497 0.29476 0.62090 54 3PZ -0.02573 0.14328 -0.52802 0.19344 -0.72092 55 4XX 0.02840 0.00516 -0.00121 -0.01167 -0.00748 56 4YY -0.00143 0.00942 -0.00904 0.00976 0.00058 57 4ZZ 0.00310 0.00924 0.01372 0.01907 -0.02255 58 4XY 0.02313 -0.01128 -0.01149 -0.00041 0.00700 59 4XZ -0.02627 -0.01700 0.00276 0.01190 -0.01168 60 4YZ 0.01466 -0.07991 0.00314 0.00798 0.01047 61 5 H 1S 0.01109 -0.15513 -0.05333 -0.17766 -0.18510 62 2S 0.05139 0.57691 0.43614 -0.10213 0.86950 63 6 H 1S 0.01101 -0.15504 0.05323 0.17764 0.18516 64 2S 0.05145 0.57654 -0.43577 0.10231 -0.86976 65 7 C 1S -0.00330 -0.00178 -0.00184 -0.00021 0.01005 66 2S 0.29414 -0.23103 -0.13975 0.41415 0.47070 67 2PX 0.03950 0.13864 -0.05339 0.02766 0.07726 68 2PY 0.10524 -0.12469 0.19164 0.22532 -0.08745 69 2PZ 0.09019 -0.16177 -0.06448 -0.03410 0.06218 70 3S -0.45310 0.64567 0.56159 -1.29654 -2.00026 71 3PX -0.12660 -0.22401 -0.10711 -0.43666 0.07687 72 3PY 0.06193 0.26498 -1.00079 -1.98276 0.70222 73 3PZ -0.00034 0.25012 0.60270 1.16804 -0.52260 74 4XX 0.02940 -0.00714 -0.00573 0.01883 0.03156 75 4YY 0.04956 -0.02606 0.02118 0.03616 -0.00087 76 4ZZ -0.03566 0.00572 -0.02245 -0.00811 0.03678 77 4XY 0.03044 0.01271 0.01628 0.00654 -0.02413 78 4XZ 0.00681 -0.00226 0.02805 0.02085 -0.02835 79 4YZ -0.04625 0.02891 -0.00577 0.00984 0.03069 80 8 H 1S -0.28602 0.09429 -0.12559 -0.16339 0.17212 81 2S 0.34983 -0.49418 0.03141 0.39409 0.24625 82 9 C 1S -0.00330 -0.00178 0.00184 0.00021 -0.01006 83 2S 0.29402 -0.23119 0.13966 -0.41412 -0.47077 84 2PX 0.03956 0.13845 0.05336 -0.02782 -0.07731 85 2PY -0.10519 0.12458 0.19164 0.22524 -0.08740 86 2PZ 0.09011 -0.16171 0.06445 0.03424 -0.06213 87 3S -0.45285 0.64628 -0.56161 1.29610 2.00087 88 3PX -0.12678 -0.22387 0.10743 0.43750 -0.07698 89 3PY -0.06233 -0.26434 -1.00041 -1.98196 0.70168 90 3PZ -0.00024 0.25034 -0.60290 -1.16876 0.52258 91 4XX 0.02941 -0.00715 0.00573 -0.01883 -0.03156 92 4YY 0.04951 -0.02603 -0.02120 -0.03617 0.00085 93 4ZZ -0.03564 0.00568 0.02247 0.00813 -0.03679 94 4XY -0.03045 -0.01273 0.01632 0.00658 -0.02418 95 4XZ 0.00678 -0.00222 -0.02804 -0.02085 0.02834 96 4YZ 0.04627 -0.02890 -0.00582 0.00981 0.03074 97 10 H 1S -0.28599 0.09409 0.12573 0.16347 -0.17226 98 2S 0.34953 -0.49398 -0.03155 -0.39381 -0.24615 99 11 H 1S -0.29937 0.18709 0.04288 -0.08068 -0.08775 100 2S 0.93897 -0.59456 -0.14578 0.45985 0.00344 101 12 H 1S -0.29945 0.18703 -0.04282 0.08070 0.08780 102 2S 0.93923 -0.59477 0.14527 -0.46024 -0.00317 103 13 C 1S 0.01139 0.00823 -0.02506 0.00752 -0.00996 104 2S -0.21571 -0.39474 0.70390 -0.17478 0.18479 105 2PX -0.15062 -0.30693 0.19994 -0.04003 0.10959 106 2PY 0.00988 0.19613 -0.21200 -0.01805 -0.17252 107 2PZ -0.17900 0.19526 -0.25212 0.08238 -0.02696 108 3S 0.19504 0.80547 -1.64147 -0.02124 -0.49444 109 3PX 0.39666 0.58476 -0.11375 0.74164 -0.05488 110 3PY -0.03906 -0.16858 0.43251 0.55881 0.90885 111 3PZ 0.22463 -0.32057 0.75648 0.12927 -0.16152 112 4XX 0.03285 0.00025 -0.02847 -0.10919 0.03233 113 4YY -0.04094 -0.07184 0.04724 -0.00715 0.02122 114 4ZZ -0.01776 0.00943 0.04873 0.09482 -0.03785 115 4XY 0.00978 -0.00396 0.01982 0.01474 0.00559 116 4XZ 0.02100 0.03072 -0.06510 0.03667 0.00143 117 4YZ 0.03207 0.06575 -0.00837 0.02973 -0.01078 118 14 H 1S 0.15876 0.21115 -0.54817 -0.14265 -0.07331 119 2S -0.47319 -0.66952 0.93316 0.00482 0.35371 120 15 H 1S 0.10642 0.38356 -0.32157 0.45466 -0.25622 121 2S 0.05673 -0.74681 1.05303 -0.37214 0.51835 122 16 C 1S 0.01140 0.00821 0.02506 -0.00752 0.00997 123 2S -0.21570 -0.39431 -0.70445 0.17442 -0.18437 124 2PX -0.15064 -0.30673 -0.20026 0.03996 -0.10944 125 2PY -0.00990 -0.19615 -0.21228 -0.01809 -0.17250 126 2PZ -0.17921 0.19510 0.25216 -0.08227 0.02679 127 3S 0.19508 0.80468 1.64280 0.02228 0.49339 128 3PX 0.39651 0.58452 0.11425 -0.74180 0.05456 129 3PY 0.03950 0.16845 0.43306 0.55895 0.90862 130 3PZ 0.22554 -0.31995 -0.75647 -0.12925 0.16197 131 4XX 0.03285 0.00017 0.02842 0.10916 -0.03232 132 4YY -0.04092 -0.07177 -0.04731 0.00709 -0.02115 133 4ZZ -0.01777 0.00947 -0.04870 -0.09480 0.03785 134 4XY -0.00978 0.00394 0.01983 0.01479 0.00559 135 4XZ 0.02102 0.03069 0.06517 -0.03661 -0.00148 136 4YZ -0.03207 -0.06577 -0.00838 0.02979 -0.01081 137 17 H 1S 0.15881 0.21068 0.54836 0.14275 0.07325 138 2S -0.47337 -0.66861 -0.93389 -0.00507 -0.35329 139 18 H 1S 0.10646 0.38355 0.32186 -0.45458 0.25613 140 2S 0.05705 -0.74650 -1.05371 0.37176 -0.51796 141 19 C 1S -0.00175 -0.00921 0.00000 0.00000 0.00000 142 2S -0.63076 -0.22685 -0.00004 -0.00002 0.00005 143 2PX 0.31099 0.18003 0.00002 0.00001 0.00001 144 2PY 0.00002 -0.00006 0.05361 0.07031 -0.10993 145 2PZ -0.09736 0.10633 0.00005 -0.00005 -0.00006 146 3S 1.69493 0.75664 0.00014 0.00007 -0.00014 147 3PX -0.24932 -0.10174 0.00001 0.00004 -0.00002 148 3PY -0.00002 0.00019 -0.19179 -0.09740 0.42768 149 3PZ 0.02729 -0.62154 -0.00020 0.00012 0.00015 150 4XX -0.03711 -0.07256 -0.00001 -0.00001 0.00000 151 4YY -0.04326 0.02746 0.00001 0.00001 0.00000 152 4ZZ 0.02588 0.02301 0.00000 0.00000 0.00000 153 4XY 0.00000 -0.00003 0.02465 0.05419 -0.03408 154 4XZ 0.00287 -0.00548 0.00000 0.00001 0.00000 155 4YZ -0.00001 0.00000 0.00079 -0.03215 -0.04367 156 20 H 1S 0.30402 0.15584 0.00002 0.00003 0.00001 157 2S -0.72444 0.04708 0.00007 -0.00012 -0.00006 158 21 H 1S 0.18781 -0.03767 -0.00004 0.00003 0.00004 159 2S -0.64896 -0.38049 -0.00007 0.00003 0.00005 160 22 O 1S 0.00305 0.00299 0.00211 -0.00135 0.00233 161 2S -0.08004 -0.08917 -0.10181 -0.19496 0.21931 162 2PX 0.11500 0.02820 -0.01998 0.04359 0.05860 163 2PY -0.15135 -0.10363 -0.08886 -0.23635 0.06522 164 2PZ 0.04842 -0.02434 -0.11104 0.14194 0.32031 165 3S 0.01606 0.16707 0.02027 0.54829 -0.29815 166 3PX -0.06900 0.06701 -0.10278 -0.01623 0.03479 167 3PY 0.27603 0.22101 0.18424 0.29843 -0.15345 168 3PZ -0.05880 0.03333 0.15987 -0.23854 -0.59667 169 4XX -0.03934 0.01367 -0.04769 -0.07274 0.10712 170 4YY -0.02901 -0.06249 -0.02846 -0.02159 0.07284 171 4ZZ -0.02123 -0.03371 -0.02373 -0.07957 0.03746 172 4XY -0.02843 0.00123 0.01336 -0.00088 -0.01076 173 4XZ -0.00959 -0.01253 0.00891 -0.01055 -0.01987 174 4YZ 0.01981 0.01952 -0.00567 0.00000 0.00773 175 23 O 1S 0.00305 0.00299 -0.00211 0.00136 -0.00232 176 2S -0.08007 -0.08937 0.10174 0.19497 -0.21924 177 2PX 0.11498 0.02819 0.02002 -0.04356 -0.05865 178 2PY 0.15133 0.10382 -0.08883 -0.23627 0.06525 179 2PZ 0.04845 -0.02444 0.11105 -0.14201 -0.32035 180 3S 0.01609 0.16731 -0.02013 -0.54840 0.29801 181 3PX -0.06899 0.06692 0.10277 0.01615 -0.03478 182 3PY -0.27596 -0.22133 0.18416 0.29830 -0.15348 183 3PZ -0.05886 0.03354 -0.15991 0.23861 0.59675 184 4XX -0.03936 0.01357 0.04769 0.07276 -0.10711 185 4YY -0.02901 -0.06253 0.02843 0.02159 -0.07283 186 4ZZ -0.02123 -0.03377 0.02370 0.07957 -0.03742 187 4XY 0.02843 -0.00123 0.01337 -0.00089 -0.01078 188 4XZ -0.00958 -0.01252 -0.00891 0.01054 0.01986 189 4YZ -0.01981 -0.01952 -0.00567 -0.00001 0.00773 106 107 108 109 110 V V V V V Eigenvalues -- 1.01135 1.05342 1.07611 1.12043 1.12966 1 1 C 1S 0.01205 0.01974 -0.00239 -0.01325 0.01072 2 2S 0.49411 0.16908 -0.42425 0.10447 0.37487 3 2PX 0.01268 -0.02766 -0.16510 0.02608 0.09708 4 2PY 0.02552 -0.15423 0.10210 0.06270 -0.04469 5 2PZ -0.01013 0.23003 -0.07947 0.09303 0.07945 6 3S -0.69219 0.09608 2.26593 -0.03710 -0.17615 7 3PX -0.42230 -0.08948 -0.12837 -0.23934 -0.05642 8 3PY -0.10873 0.35193 -1.61235 -0.25882 0.35242 9 3PZ 0.65466 -0.37937 1.17899 0.02958 -0.13796 10 4XX 0.05504 0.03041 -0.06582 -0.09496 0.00102 11 4YY 0.01491 0.03872 0.01316 0.00417 0.05306 12 4ZZ 0.04769 -0.03896 0.05617 0.06791 -0.02837 13 4XY -0.00481 -0.04596 0.03771 -0.06909 -0.03422 14 4XZ -0.09752 0.00822 -0.02850 -0.02210 -0.02320 15 4YZ -0.02186 -0.01031 -0.03333 -0.02445 0.07056 16 2 C 1S 0.00565 -0.00338 0.01650 0.00762 0.00632 17 2S 0.48245 -0.25512 0.05862 0.61459 0.39087 18 2PX -0.10998 0.03869 0.11559 -0.14467 -0.00043 19 2PY 0.04348 -0.00379 0.04981 0.02627 0.04908 20 2PZ 0.08676 0.12288 0.12843 0.13253 0.02099 21 3S -1.94239 0.18371 -0.89729 -2.09995 -1.58388 22 3PX 0.27142 0.33419 0.10016 0.46011 -0.15678 23 3PY -0.15660 -0.67624 0.28446 0.42010 0.55157 24 3PZ -1.00299 -0.89398 -0.71321 -1.01334 -0.01857 25 4XX -0.01339 -0.09737 0.04940 0.03127 0.08621 26 4YY 0.08134 0.08016 -0.01166 0.03434 -0.00411 27 4ZZ -0.02778 -0.01442 -0.01841 -0.02010 -0.03880 28 4XY -0.02208 -0.03291 0.01677 0.00419 -0.06997 29 4XZ -0.02107 0.03604 0.00036 -0.03597 -0.01495 30 4YZ -0.00757 0.04071 0.00562 -0.01074 -0.01084 31 3 C 1S -0.00565 -0.00336 -0.01648 0.00763 0.00631 32 2S -0.48273 -0.25496 -0.05848 0.61621 0.39161 33 2PX 0.10996 0.03876 -0.11554 -0.14485 -0.00054 34 2PY 0.04369 0.00357 0.04981 -0.02575 -0.04839 35 2PZ -0.08679 0.12300 -0.12822 0.13276 0.02116 36 3S 1.94347 0.18138 0.89577 -2.10211 -1.58349 37 3PX -0.27123 0.33438 -0.09992 0.46162 -0.15569 38 3PY -0.15708 0.67649 0.28452 -0.42059 -0.55386 39 3PZ 1.00295 -0.89541 0.71212 -1.01390 -0.01915 40 4XX 0.01339 -0.09731 -0.04950 0.03112 0.08612 41 4YY -0.08136 0.08022 0.01177 0.03449 -0.00406 42 4ZZ 0.02776 -0.01449 0.01839 -0.01995 -0.03870 43 4XY -0.02207 0.03288 0.01680 -0.00427 0.06989 44 4XZ 0.02107 0.03609 -0.00035 -0.03616 -0.01512 45 4YZ -0.00760 -0.04067 0.00558 0.01062 0.01080 46 4 C 1S -0.01205 0.01974 0.00240 -0.01327 0.01071 47 2S -0.49409 0.16884 0.42442 0.10554 0.37563 48 2PX -0.01268 -0.02779 0.16503 0.02650 0.09742 49 2PY 0.02548 0.15416 0.10226 -0.06199 0.04502 50 2PZ 0.01011 0.22998 0.07967 0.09270 0.07930 51 3S 0.69227 0.09751 -2.26585 -0.04199 -0.17829 52 3PX 0.42224 -0.08947 0.12843 -0.24078 -0.05798 53 3PY -0.10860 -0.35073 -1.61257 0.25550 -0.35376 54 3PZ -0.65454 -0.37834 -1.17973 0.03237 -0.13575 55 4XX -0.05500 0.03035 0.06579 -0.09517 0.00092 56 4YY -0.01492 0.03872 -0.01309 0.00414 0.05309 57 4ZZ -0.04770 -0.03889 -0.05621 0.06810 -0.02826 58 4XY -0.00480 0.04591 0.03779 0.06908 0.03421 59 4XZ 0.09752 0.00819 0.02850 -0.02212 -0.02328 60 4YZ -0.02185 0.01036 -0.03330 0.02460 -0.07043 61 5 H 1S 0.13611 0.12866 0.39394 0.13603 -0.11621 62 2S 0.41746 -0.44709 0.30497 -0.03878 0.04122 63 6 H 1S -0.13615 0.12906 -0.39386 0.13700 -0.11548 64 2S -0.41736 -0.44686 -0.30551 -0.03873 0.04150 65 7 C 1S 0.01225 -0.01782 -0.00089 -0.01792 -0.01860 66 2S 0.25310 -0.46992 -0.26387 -0.57008 -0.57826 67 2PX -0.10727 0.18212 0.03435 -0.01033 -0.01585 68 2PY -0.17239 -0.19589 0.00216 -0.03409 0.08313 69 2PZ 0.16638 0.01378 0.00169 0.08447 0.13576 70 3S -0.94607 1.63444 1.27654 2.13004 1.08023 71 3PX 0.47085 -0.43295 0.22153 0.13418 0.18754 72 3PY 1.85618 1.08444 0.14420 0.46748 -0.22594 73 3PZ -1.14204 0.23212 -0.57179 -0.77167 -0.74495 74 4XX -0.01240 0.01701 -0.00576 0.01749 0.06979 75 4YY -0.01803 -0.01081 -0.00345 -0.08734 -0.09302 76 4ZZ 0.06833 -0.06251 0.00046 0.00408 -0.03705 77 4XY -0.00523 0.08431 0.00271 -0.00979 -0.08907 78 4XZ -0.02141 0.00018 0.01906 0.01580 -0.02452 79 4YZ 0.00001 -0.00552 -0.00301 -0.06780 -0.03635 80 8 H 1S 0.04801 -0.31581 0.05790 0.01530 0.12035 81 2S 0.16490 -0.57641 -0.00128 -0.07527 0.11706 82 9 C 1S -0.01224 -0.01782 0.00086 -0.01794 -0.01859 83 2S -0.25295 -0.47012 0.26305 -0.57085 -0.57836 84 2PX 0.10735 0.18203 -0.03416 -0.01030 -0.01567 85 2PY -0.17231 0.19604 0.00236 0.03415 -0.08306 86 2PZ -0.16646 0.01391 -0.00165 0.08450 0.13565 87 3S 0.94565 1.63542 -1.27378 2.13349 1.08218 88 3PX -0.47147 -0.43188 -0.22188 0.13290 0.18641 89 3PY 1.85584 -1.08606 0.14276 -0.46759 0.22657 90 3PZ 1.14264 0.22980 0.57159 -0.76974 -0.74324 91 4XX 0.01241 0.01707 0.00578 0.01736 0.06965 92 4YY 0.01804 -0.01087 0.00340 -0.08738 -0.09299 93 4ZZ -0.06832 -0.06249 -0.00053 0.00414 -0.03695 94 4XY -0.00525 -0.08429 0.00266 0.00973 0.08908 95 4XZ 0.02143 0.00013 -0.01906 0.01594 -0.02440 96 4YZ 0.00002 0.00551 -0.00297 0.06793 0.03643 97 10 H 1S -0.04803 -0.31546 -0.05815 0.01410 0.11969 98 2S -0.16485 -0.57620 0.00068 -0.07625 0.11643 99 11 H 1S -0.12894 0.35152 0.02073 -0.06631 -0.18996 100 2S -0.19445 -0.08066 -0.07434 0.23492 0.12572 101 12 H 1S 0.12908 0.35143 -0.02040 -0.06643 -0.18960 102 2S 0.19402 -0.08094 0.07436 0.23504 0.12675 103 13 C 1S -0.00786 0.00179 0.00037 0.00452 -0.00752 104 2S -0.10833 0.30130 -0.00414 0.02715 -0.13473 105 2PX -0.05115 0.13011 -0.00556 0.11860 0.08269 106 2PY -0.00834 -0.01765 0.04177 -0.05594 -0.02278 107 2PZ 0.03554 -0.17461 -0.06265 0.13869 0.18877 108 3S 0.60012 -1.23033 -0.09752 -0.30944 0.71034 109 3PX 0.08924 0.17945 -0.07237 -0.32817 -0.46269 110 3PY 0.06810 0.11269 -0.38077 0.27678 -0.07475 111 3PZ -0.25785 0.08651 0.09177 -0.17437 -0.23284 112 4XX 0.01776 0.03248 0.00950 0.00154 -0.04843 113 4YY -0.00182 0.04878 -0.00450 -0.00920 -0.02337 114 4ZZ -0.03096 -0.04379 -0.01454 0.01683 0.05301 115 4XY -0.00477 -0.02492 -0.00663 0.01108 -0.03051 116 4XZ 0.00640 -0.06074 -0.00508 0.01924 -0.02581 117 4YZ -0.01707 0.09326 0.00056 -0.03603 -0.06470 118 14 H 1S 0.00981 -0.14397 0.03350 0.06522 0.01711 119 2S -0.17966 0.22765 -0.11801 0.28518 0.22272 120 15 H 1S -0.11746 -0.15197 -0.03953 0.04291 -0.02154 121 2S -0.05258 0.45538 0.05981 -0.12336 -0.38479 122 16 C 1S 0.00787 0.00179 -0.00038 0.00443 -0.00758 123 2S 0.10860 0.30126 0.00415 0.02608 -0.13551 124 2PX 0.05109 0.13018 0.00568 0.11804 0.08241 125 2PY -0.00836 0.01763 0.04176 0.05592 0.02273 126 2PZ -0.03554 -0.17459 0.06260 0.13870 0.18869 127 3S -0.60078 -1.23019 0.09720 -0.30571 0.71233 128 3PX -0.08913 0.17891 0.07248 -0.32517 -0.46100 129 3PY 0.06787 -0.11209 -0.38067 -0.27654 0.07604 130 3PZ 0.25781 0.08652 -0.09185 -0.17425 -0.23273 131 4XX -0.01776 0.03252 -0.00946 0.00127 -0.04858 132 4YY 0.00185 0.04884 0.00452 -0.00925 -0.02345 133 4ZZ 0.03096 -0.04390 0.01448 0.01696 0.05311 134 4XY -0.00476 0.02496 -0.00663 -0.01105 0.03057 135 4XZ -0.00641 -0.06069 0.00500 0.01925 -0.02584 136 4YZ -0.01708 -0.09321 0.00047 0.03600 0.06461 137 17 H 1S -0.00974 -0.14382 -0.03367 0.06437 0.01649 138 2S 0.17968 0.22762 0.11816 0.28364 0.22171 139 18 H 1S 0.11749 -0.15197 0.03937 0.04295 -0.02165 140 2S 0.05271 0.45527 -0.05964 -0.12424 -0.38552 141 19 C 1S 0.00000 -0.00528 0.00000 0.05229 -0.05104 142 2S -0.00005 -0.08709 -0.00005 0.81713 -0.78681 143 2PX -0.00003 0.22099 0.00013 0.16841 0.10871 144 2PY 0.16921 -0.00003 0.12322 0.00015 0.00007 145 2PZ -0.00003 -0.07487 0.00001 0.07343 0.00835 146 3S 0.00001 0.40735 0.00031 -1.40177 1.65164 147 3PX 0.00008 -0.15061 -0.00012 -0.15926 -0.25134 148 3PY -0.56966 0.00010 -0.52703 -0.00029 0.00005 149 3PZ 0.00013 0.12866 -0.00014 -0.58044 -0.19170 150 4XX -0.00001 -0.08737 -0.00004 0.02797 -0.20962 151 4YY -0.00002 0.02557 0.00005 0.10913 -0.00396 152 4ZZ 0.00001 0.02364 -0.00002 0.02927 0.03398 153 4XY 0.06239 0.00002 -0.05646 0.00011 0.00006 154 4XZ 0.00003 0.04285 0.00002 -0.07598 0.09117 155 4YZ 0.02627 0.00009 -0.19715 0.00010 0.00004 156 20 H 1S 0.00000 0.09883 0.00006 0.20890 0.00226 157 2S -0.00010 -0.27757 -0.00004 0.53698 -0.38019 158 21 H 1S 0.00002 0.14567 0.00005 0.09498 -0.08854 159 2S 0.00005 -0.23294 -0.00021 0.08046 -0.55426 160 22 O 1S 0.01097 0.00403 -0.00323 0.00410 0.00961 161 2S -0.21426 0.13384 -0.26005 -0.02688 0.20302 162 2PX 0.08262 0.13816 0.24239 -0.17326 0.12451 163 2PY -0.31256 -0.04453 -0.12081 -0.28184 0.23633 164 2PZ -0.23542 0.04137 0.32216 -0.12927 -0.05335 165 3S 0.27872 -0.21641 0.26778 0.14196 -0.58594 166 3PX -0.35648 -0.13194 -0.57850 0.22586 -0.11832 167 3PY 0.54136 -0.01248 0.34012 0.45906 -0.36198 168 3PZ 0.39162 0.02108 -0.40816 0.32259 0.16112 169 4XX -0.10170 0.05192 -0.01138 0.00716 0.13814 170 4YY 0.00610 -0.00952 -0.06244 0.02033 -0.06400 171 4ZZ -0.09340 0.06537 -0.15917 -0.07773 0.11554 172 4XY -0.02737 0.03284 -0.01445 0.04614 0.01557 173 4XZ -0.03503 -0.03613 0.11672 -0.02206 -0.01776 174 4YZ 0.01415 0.00333 0.02745 0.00966 -0.00054 175 23 O 1S -0.01097 0.00403 0.00323 0.00411 0.00963 176 2S 0.21430 0.13375 0.26015 -0.02657 0.20321 177 2PX -0.08242 0.13838 -0.24231 -0.17353 0.12455 178 2PY -0.31264 0.04463 -0.12072 0.28121 -0.23663 179 2PZ 0.23540 0.04176 -0.32201 -0.12885 -0.05328 180 3S -0.27887 -0.21644 -0.26782 0.14025 -0.58720 181 3PX 0.35611 -0.13237 0.57854 0.22594 -0.11884 182 3PY 0.54148 0.01217 0.34011 -0.45795 0.36250 183 3PZ -0.39160 0.02054 0.40801 0.32198 0.16117 184 4XX 0.10171 0.05195 0.01143 0.00742 0.13828 185 4YY -0.00610 -0.00952 0.06240 0.02037 -0.06395 186 4ZZ 0.09344 0.06525 0.15922 -0.07771 0.11555 187 4XY -0.02735 -0.03282 -0.01447 -0.04612 -0.01553 188 4XZ 0.03502 -0.03604 -0.11675 -0.02187 -0.01766 189 4YZ 0.01414 -0.00337 0.02747 -0.00962 0.00053 111 112 113 114 115 V V V V V Eigenvalues -- 1.14031 1.14810 1.19961 1.20299 1.25152 1 1 C 1S -0.00518 0.01875 0.00866 0.00211 0.01885 2 2S 0.36964 0.18734 0.42874 0.14715 0.48300 3 2PX 0.17553 0.01002 0.16677 0.05804 0.21610 4 2PY -0.20086 -0.00314 -0.01799 0.12797 0.09736 5 2PZ -0.08598 0.00373 -0.07331 0.13223 -0.01917 6 3S -1.25837 0.01956 -1.10784 0.62023 -0.80785 7 3PX -0.78989 -0.43441 0.21260 -0.25649 -0.69516 8 3PY 0.93652 0.09535 -0.00949 -0.77993 -0.39789 9 3PZ 1.11325 0.10244 -0.26720 -0.28299 0.27150 10 4XX -0.05006 0.04590 0.02252 0.01330 0.10472 11 4YY 0.00072 0.00136 0.08786 0.00773 0.00863 12 4ZZ 0.06052 0.03081 -0.11405 0.01234 -0.03675 13 4XY 0.00058 0.06568 0.11817 0.02087 -0.03182 14 4XZ -0.03237 -0.00402 -0.05456 -0.05100 0.01882 15 4YZ -0.05432 0.11573 -0.00848 0.02866 -0.08200 16 2 C 1S -0.00036 -0.03050 0.00052 -0.01806 -0.02271 17 2S 0.48384 -0.55147 0.17647 -0.14976 -0.44897 18 2PX -0.09385 -0.03411 -0.12303 0.06508 0.09823 19 2PY -0.23614 0.11121 0.12460 -0.37945 -0.02493 20 2PZ 0.07310 0.00468 -0.05063 0.04389 0.00613 21 3S -0.31314 2.12442 -0.56267 1.71506 0.84966 22 3PX 0.57950 0.31722 0.05052 -0.53674 -0.73395 23 3PY 0.44928 -0.55870 -0.54847 1.79523 0.18714 24 3PZ -0.25160 -0.07865 0.14645 -0.07781 0.55750 25 4XX -0.05126 -0.02264 -0.10429 0.06418 -0.02819 26 4YY 0.04496 -0.03282 0.08507 -0.13708 -0.00662 27 4ZZ 0.04503 -0.00934 0.01662 0.02777 -0.03849 28 4XY 0.04809 0.02069 -0.06518 0.00159 0.01037 29 4XZ -0.07627 0.04130 0.01728 -0.07279 -0.04166 30 4YZ 0.02980 -0.00382 0.00121 -0.06610 -0.02961 31 3 C 1S 0.00035 -0.03050 0.00098 0.01808 -0.02268 32 2S -0.48218 -0.55060 0.17963 0.14599 -0.44887 33 2PX 0.09351 -0.03422 -0.12443 -0.06193 0.09818 34 2PY -0.23632 -0.11090 -0.13448 -0.37613 0.02440 35 2PZ -0.07274 0.00470 -0.05182 -0.04277 0.00607 36 3S 0.30742 2.12355 -0.60622 -1.70166 0.84763 37 3PX -0.57802 0.31769 0.06328 0.53553 -0.73302 38 3PY 0.44698 0.55863 0.59406 1.78048 -0.18438 39 3PZ 0.24879 -0.07858 0.14876 0.07430 0.55827 40 4XX 0.05161 -0.02274 -0.10583 -0.06143 -0.02829 41 4YY -0.04499 -0.03271 0.08846 0.13485 -0.00644 42 4ZZ -0.04523 -0.00927 0.01585 -0.02811 -0.03851 43 4XY 0.04814 -0.02075 0.06519 -0.00014 -0.01028 44 4XZ 0.07612 0.04116 0.01924 0.07238 -0.04152 45 4YZ 0.02991 0.00378 -0.00282 -0.06604 0.02945 46 4 C 1S 0.00518 0.01874 0.00861 -0.00235 0.01886 47 2S -0.36869 0.18801 0.42429 -0.15872 0.48316 48 2PX -0.17539 0.01034 0.16503 -0.06248 0.21602 49 2PY -0.20101 0.00347 0.02113 0.12766 -0.09724 50 2PZ 0.08646 0.00369 -0.07663 -0.13035 -0.01920 51 3S 1.25901 0.01697 -1.12181 -0.59060 -0.81021 52 3PX 0.78833 -0.43536 0.21987 0.25182 -0.69427 53 3PY 0.93668 -0.09757 -0.00936 -0.78070 0.39565 54 3PZ -1.11278 0.10351 -0.26109 0.28932 0.27130 55 4XX 0.04979 0.04583 0.02219 -0.01399 0.10483 56 4YY -0.00067 0.00140 0.08764 -0.00998 0.00858 57 4ZZ -0.06023 0.03082 -0.11438 -0.00940 -0.03681 58 4XY 0.00088 -0.06566 -0.11761 0.02379 0.03188 59 4XZ 0.03226 -0.00409 -0.05319 0.05238 0.01884 60 4YZ -0.05454 -0.11566 0.00918 0.02828 0.08206 61 5 H 1S 0.34229 0.03358 -0.18038 -0.03658 0.08922 62 2S 0.10152 0.12928 0.30068 0.13184 0.52880 63 6 H 1S -0.34191 0.03391 -0.17964 0.04095 0.08904 64 2S -0.10162 0.12912 0.29694 -0.14007 0.52839 65 7 C 1S -0.00075 0.01033 -0.00783 0.01093 0.00997 66 2S -0.11995 0.38168 -0.00067 0.34126 0.07771 67 2PX 0.04016 -0.06512 -0.01229 0.12731 0.09264 68 2PY -0.04165 0.05388 -0.03350 -0.07505 -0.02310 69 2PZ -0.00593 0.00927 -0.02702 -0.15336 -0.07797 70 3S 0.77137 -1.15469 0.17845 0.03879 -0.64747 71 3PX -0.52534 -0.06363 -0.14347 -0.26593 -0.17535 72 3PY 0.21052 -0.16323 0.29200 -0.74059 -0.15659 73 3PZ 0.72239 0.39625 0.22072 0.98338 0.52294 74 4XX -0.04348 -0.01564 -0.00100 -0.03698 -0.03395 75 4YY -0.00518 0.04668 0.01647 0.01080 0.04266 76 4ZZ 0.02907 0.01733 -0.03707 0.06283 0.01599 77 4XY 0.02928 0.05038 0.01010 -0.01471 -0.14152 78 4XZ 0.05658 -0.00733 -0.07812 0.01021 -0.02796 79 4YZ -0.04885 0.05237 -0.01004 -0.03747 -0.00604 80 8 H 1S -0.36978 -0.07041 -0.13220 -0.06412 -0.01856 81 2S -0.32724 0.13703 -0.18929 -0.21373 -0.26579 82 9 C 1S 0.00068 0.01033 -0.00810 -0.01073 0.00991 83 2S 0.11776 0.38159 -0.00936 -0.34121 0.07628 84 2PX -0.04034 -0.06505 -0.01563 -0.12713 0.09264 85 2PY -0.04192 -0.05382 0.03155 -0.07606 0.02297 86 2PZ 0.00653 0.00926 -0.02305 0.15411 -0.07782 87 3S -0.76527 -1.15439 0.17726 -0.04294 -0.64476 88 3PX 0.52617 -0.06457 -0.13561 0.27013 -0.17617 89 3PY 0.21078 0.16233 -0.31028 -0.73225 0.15647 90 3PZ -0.72585 0.39763 0.19413 -0.98983 0.52285 91 4XX 0.04366 -0.01568 -0.00002 0.03705 -0.03389 92 4YY 0.00481 0.04667 0.01619 -0.01126 0.04271 93 4ZZ -0.02907 0.01735 -0.03869 -0.06191 0.01574 94 4XY 0.02950 -0.05045 -0.01042 -0.01454 0.14147 95 4XZ -0.05648 -0.00724 -0.07843 -0.00818 -0.02792 96 4YZ -0.04867 -0.05230 0.00902 -0.03768 0.00603 97 10 H 1S 0.37011 -0.07104 -0.12999 0.06764 -0.01889 98 2S 0.32788 0.13644 -0.18322 0.21911 -0.26620 99 11 H 1S 0.02267 -0.10226 0.12181 0.54097 -0.11294 100 2S 0.16313 0.03438 0.28963 0.84915 -0.30844 101 12 H 1S -0.02352 -0.10237 0.10803 -0.54389 -0.11389 102 2S -0.16238 0.03445 0.26784 -0.85588 -0.30978 103 13 C 1S -0.03028 0.02186 -0.02558 0.01320 -0.04969 104 2S -0.35222 0.37224 -0.41150 0.15546 -1.01080 105 2PX -0.15291 0.12477 0.10301 0.16714 0.18932 106 2PY -0.00312 -0.04696 -0.01608 -0.05158 -0.10148 107 2PZ -0.02812 -0.01100 -0.02810 -0.01939 -0.03559 108 3S 1.21944 -1.52916 0.93750 -1.47782 2.07760 109 3PX 0.84449 0.03126 -0.08688 -0.71229 -0.42331 110 3PY -0.28542 0.37110 -0.33509 -1.10555 -0.20821 111 3PZ 0.19088 -0.30362 -0.10037 -0.40781 0.15169 112 4XX -0.08627 0.00668 0.00670 0.07625 -0.05022 113 4YY -0.01135 0.03132 -0.03868 -0.01677 -0.08256 114 4ZZ 0.04046 0.02223 -0.03410 -0.04540 -0.02764 115 4XY -0.01959 -0.07477 -0.03816 -0.05537 0.01024 116 4XZ 0.00167 0.01786 -0.08417 0.00499 0.03984 117 4YZ 0.01183 0.01891 0.10192 0.04514 -0.05637 118 14 H 1S -0.29760 0.06914 -0.17721 0.11699 -0.17669 119 2S -0.48286 0.29232 -0.06614 0.24834 -0.14655 120 15 H 1S -0.00723 0.05980 -0.12060 -0.16768 -0.16712 121 2S -0.29470 0.16183 -0.32740 -0.08593 -0.35640 122 16 C 1S 0.03033 0.02181 -0.02588 -0.01248 -0.04970 123 2S 0.35303 0.37161 -0.41495 -0.14361 -1.01081 124 2PX 0.15353 0.12447 0.09882 -0.16992 0.18902 125 2PY -0.00284 0.04702 0.01476 -0.05215 0.10145 126 2PZ 0.02904 -0.01093 -0.02759 0.02021 -0.03546 127 3S -1.22209 -1.52678 0.97330 1.45126 2.07939 128 3PX -0.84644 0.03283 -0.06935 0.71456 -0.42212 129 3PY -0.28700 -0.37119 0.30670 -1.11395 0.20613 130 3PZ -0.19267 -0.30393 -0.08993 0.40959 0.15239 131 4XX 0.08616 0.00652 0.00485 -0.07628 -0.05035 132 4YY 0.01134 0.03134 -0.03816 0.01782 -0.08255 133 4ZZ -0.04019 0.02228 -0.03306 0.04628 -0.02750 134 4XY -0.01945 0.07478 0.03679 -0.05642 -0.01038 135 4XZ -0.00153 0.01789 -0.08424 -0.00295 0.03984 136 4YZ 0.01220 -0.01891 -0.10076 0.04765 0.05644 137 17 H 1S 0.29819 0.06872 -0.17986 -0.11216 -0.17686 138 2S 0.48482 0.29157 -0.07205 -0.24622 -0.14686 139 18 H 1S 0.00753 0.05975 -0.11620 0.17086 -0.16677 140 2S 0.29393 0.16117 -0.32479 0.09455 -0.35613 141 19 C 1S 0.00005 0.00539 -0.03741 0.00044 0.03728 142 2S 0.00075 0.08092 -0.59456 0.00689 0.59561 143 2PX 0.00045 0.04543 -0.08257 0.00101 -0.02471 144 2PY -0.08543 0.00010 0.00064 0.05379 0.00005 145 2PZ 0.00002 -0.04805 0.14547 -0.00181 -0.07806 146 3S -0.00123 -0.28460 1.69004 -0.02009 -1.71804 147 3PX -0.00051 -0.17374 -0.16501 0.00209 -0.00840 148 3PY 0.01211 -0.00014 -0.00382 -0.28570 0.00011 149 3PZ -0.00121 -0.44330 -0.52646 0.00665 0.40232 150 4XX -0.00027 -0.12851 0.07260 -0.00101 0.05274 151 4YY 0.00020 0.02213 -0.06307 0.00081 -0.03785 152 4ZZ 0.00016 0.09975 -0.04302 0.00052 0.04174 153 4XY -0.06629 0.00003 -0.00019 -0.01341 -0.00001 154 4XZ -0.00001 -0.03801 -0.13924 0.00184 -0.00377 155 4YZ -0.02376 -0.00004 -0.00001 -0.00205 -0.00009 156 20 H 1S 0.00053 0.20211 -0.14659 0.00175 0.08967 157 2S 0.00044 -0.00238 -0.04612 0.00035 0.07204 158 21 H 1S 0.00012 -0.07463 -0.30367 0.00373 0.18728 159 2S -0.00029 0.00452 -0.38841 0.00464 0.39045 160 22 O 1S 0.00897 0.01450 -0.01739 0.00177 -0.00470 161 2S 0.11394 0.20069 -0.30244 0.06392 0.07028 162 2PX -0.03307 -0.04156 -0.33716 0.15918 0.16404 163 2PY 0.19421 0.02494 0.04910 -0.05799 -0.05318 164 2PZ 0.02487 -0.47684 -0.02133 -0.02992 -0.05156 165 3S -0.70790 -0.59076 0.72194 0.01997 0.08741 166 3PX -0.18272 -0.04954 0.87761 -0.28499 -0.39515 167 3PY -0.34176 0.01316 -0.07691 0.17385 0.05116 168 3PZ 0.03734 0.90228 -0.09448 0.13823 0.15851 169 4XX 0.07150 0.10877 -0.13957 0.02968 -0.05573 170 4YY 0.02410 0.02555 -0.03856 0.02755 0.05014 171 4ZZ 0.02290 0.04177 -0.07921 -0.01766 0.02726 172 4XY -0.01211 0.05388 -0.00829 -0.02293 -0.00478 173 4XZ 0.04914 -0.00474 0.04052 -0.03589 -0.03432 174 4YZ -0.01632 0.09887 0.05367 0.03814 0.03924 175 23 O 1S -0.00889 0.01452 -0.01743 -0.00132 -0.00471 176 2S -0.11303 0.20102 -0.30395 -0.05618 0.07011 177 2PX 0.03302 -0.04170 -0.34117 -0.15057 0.16415 178 2PY 0.19466 -0.02518 -0.05047 -0.05709 0.05316 179 2PZ -0.02600 -0.47684 -0.02052 0.03058 -0.05148 180 3S 0.70549 -0.59209 0.72155 -0.03878 0.08818 181 3PX 0.18237 -0.04957 0.88505 0.26264 -0.39537 182 3PY -0.34271 -0.01268 0.08112 0.17248 -0.05085 183 3PZ -0.03474 0.90240 -0.09819 -0.13612 0.15835 184 4XX -0.07092 0.10889 -0.14028 -0.02595 -0.05589 185 4YY -0.02405 0.02566 -0.03925 -0.02670 0.05010 186 4ZZ -0.02279 0.04187 -0.07875 0.01972 0.02730 187 4XY -0.01235 -0.05388 0.00765 -0.02312 0.00483 188 4XZ -0.04929 -0.00475 0.04141 0.03491 -0.03439 189 4YZ -0.01644 -0.09882 -0.05271 0.03957 -0.03913 116 117 118 119 120 V V V V V Eigenvalues -- 1.28995 1.31433 1.32931 1.39992 1.41503 1 1 C 1S -0.02562 -0.00959 -0.00971 -0.00080 -0.01112 2 2S -0.35311 0.21737 -0.22765 -0.05456 -0.43073 3 2PX 0.03955 0.04224 -0.06764 -0.08509 -0.15602 4 2PY -0.01678 -0.00708 -0.03189 -0.04326 -0.06703 5 2PZ -0.11216 0.13179 -0.11000 0.07895 -0.05166 6 3S 1.89926 -0.80394 0.30303 0.11916 1.17185 7 3PX -0.59204 0.81502 -0.07508 0.22839 0.18399 8 3PY -1.30724 -0.56587 0.00386 0.15268 -0.37613 9 3PZ 0.68018 -1.35568 0.26565 -0.22053 0.27958 10 4XX -0.12555 -0.07906 -0.15454 0.20362 0.06940 11 4YY 0.01034 0.00532 0.00760 0.02282 0.01302 12 4ZZ 0.09124 0.00624 0.08744 -0.24562 -0.08060 13 4XY 0.02495 0.01119 -0.24791 -0.05570 0.02212 14 4XZ 0.04600 0.02116 0.11900 0.01116 0.06162 15 4YZ 0.00480 0.00069 -0.02436 -0.07454 0.00696 16 2 C 1S -0.00267 -0.00524 0.01336 0.00483 0.00688 17 2S -0.03680 0.26589 0.15232 0.06324 -0.12601 18 2PX -0.00625 -0.11119 -0.03435 -0.01705 0.01388 19 2PY -0.04641 -0.05516 -0.02078 0.03408 0.07716 20 2PZ -0.03074 0.07823 -0.00736 0.02803 0.19221 21 3S -0.03267 -0.98410 -0.49652 -0.11688 2.03428 22 3PX -0.15694 0.18294 -0.03391 0.40168 0.52372 23 3PY 0.85743 0.43088 -0.16298 -0.50108 -1.92282 24 3PZ 0.02104 -0.94173 0.21896 -0.51201 -0.42141 25 4XX -0.02096 0.00189 -0.06973 0.17003 0.04009 26 4YY -0.03068 -0.01263 0.03479 0.01987 0.10293 27 4ZZ 0.03154 -0.01539 0.02077 -0.18115 -0.09085 28 4XY 0.07055 -0.04541 0.09542 0.10107 0.21617 29 4XZ -0.01301 -0.04325 -0.06418 -0.11978 -0.06583 30 4YZ -0.02543 -0.02120 -0.02059 -0.05690 -0.04076 31 3 C 1S 0.00268 0.00522 0.01338 0.00487 -0.00688 32 2S 0.03720 -0.26591 0.15219 0.06319 0.12598 33 2PX 0.00614 0.11112 -0.03422 -0.01704 -0.01390 34 2PY -0.04652 -0.05504 0.02072 -0.03432 0.07728 35 2PZ 0.03078 -0.07825 -0.00740 0.02847 -0.19213 36 3S 0.03177 0.98457 -0.49549 -0.11285 -2.03353 37 3PX 0.15780 -0.18290 -0.03433 0.40279 -0.52211 38 3PY 0.85791 0.42989 0.16377 0.50617 -1.92277 39 3PZ -0.02200 0.94145 0.22024 -0.51276 0.41992 40 4XX 0.02099 -0.00189 -0.06968 0.17013 -0.03982 41 4YY 0.03077 0.01259 0.03478 0.02010 -0.10288 42 4ZZ -0.03158 0.01542 0.02082 -0.18134 0.09055 43 4XY 0.07058 -0.04537 -0.09543 -0.10154 0.21596 44 4XZ 0.01309 0.04330 -0.06413 -0.12004 0.06571 45 4YZ -0.02542 -0.02124 0.02056 0.05701 -0.04070 46 4 C 1S 0.02561 0.00959 -0.00970 -0.00084 0.01111 47 2S 0.35289 -0.21700 -0.22791 -0.05570 0.43036 48 2PX -0.03964 -0.04211 -0.06780 -0.08545 0.15563 49 2PY -0.01670 -0.00718 0.03188 0.04346 -0.06694 50 2PZ 0.11221 -0.13162 -0.11012 0.07875 0.05174 51 3S -1.89913 0.80349 0.30349 0.12222 -1.17142 52 3PX 0.59280 -0.81524 -0.07530 0.22869 -0.18323 53 3PY -1.30747 -0.56578 -0.00468 -0.15193 -0.37637 54 3PZ -0.68100 1.35542 0.26663 -0.21944 -0.28015 55 4XX 0.12550 0.07918 -0.15440 0.20381 -0.06875 56 4YY -0.01031 -0.00532 0.00755 0.02282 -0.01299 57 4ZZ -0.09128 -0.00631 0.08741 -0.24581 0.07986 58 4XY 0.02485 0.01104 0.24787 0.05563 0.02261 59 4XZ -0.04607 -0.02129 0.11903 0.01130 -0.06145 60 4YZ 0.00474 0.00070 0.02431 0.07458 0.00737 61 5 H 1S 0.19122 -0.11289 0.10671 -0.01375 0.02718 62 2S 0.28867 -0.20137 0.01903 -0.17488 0.02169 63 6 H 1S -0.19139 0.11287 0.10670 -0.01367 -0.02716 64 2S -0.28917 0.20147 0.01916 -0.17477 -0.02215 65 7 C 1S 0.03119 -0.02920 0.00907 -0.00359 0.04953 66 2S 0.67392 -0.56105 0.32286 0.03698 0.90298 67 2PX -0.18861 0.05145 -0.03618 0.05429 0.12237 68 2PY -0.03635 -0.05316 -0.07039 -0.06913 0.02595 69 2PZ 0.04538 0.00438 -0.09300 0.00743 -0.07044 70 3S -1.60151 2.59945 -0.33402 0.51296 -5.14098 71 3PX 1.06446 -0.20935 -0.00226 -0.16842 -1.04435 72 3PY -0.11291 0.12583 0.20115 0.53396 2.77041 73 3PZ -1.10858 -0.28958 0.31135 0.08992 2.23216 74 4XX -0.05952 -0.00898 -0.14621 -0.06629 -0.11375 75 4YY 0.01018 -0.01268 0.05376 -0.02263 -0.01074 76 4ZZ 0.11232 -0.03846 0.07480 0.10880 0.15344 77 4XY 0.00803 -0.00971 0.00615 -0.10969 0.02325 78 4XZ -0.04927 0.01273 0.05170 0.19389 0.16047 79 4YZ 0.04933 -0.04444 -0.02242 -0.00902 0.02008 80 8 H 1S 0.44739 -0.19546 -0.05016 -0.14845 -0.38550 81 2S 0.73931 -0.30771 -0.06928 -0.15409 -0.72775 82 9 C 1S -0.03122 0.02919 0.00909 -0.00346 -0.04953 83 2S -0.67429 0.56057 0.32340 0.03938 -0.90284 84 2PX 0.18857 -0.05141 -0.03615 0.05452 -0.12237 85 2PY -0.03631 -0.05326 0.07035 0.06909 0.02596 86 2PZ -0.04524 -0.00425 -0.09308 0.00731 0.07047 87 3S 1.60302 -2.59881 -0.33698 0.49965 5.14155 88 3PX -1.06433 0.20941 -0.00267 -0.17053 1.04334 89 3PY -0.11396 0.12619 -0.20145 -0.54115 2.77077 90 3PZ 1.10782 0.28895 0.31282 0.09496 -2.23154 91 4XX 0.05963 0.00914 -0.14618 -0.06665 0.11368 92 4YY -0.01030 0.01262 0.05376 -0.02260 0.01066 93 4ZZ -0.11234 0.03836 0.07482 0.10922 -0.15326 94 4XY 0.00788 -0.00975 -0.00624 0.10956 0.02358 95 4XZ 0.04929 -0.01281 0.05169 0.19431 -0.16013 96 4YZ 0.04934 -0.04446 0.02241 0.00898 0.02014 97 10 H 1S -0.44745 0.19560 -0.05026 -0.14933 0.38539 98 2S -0.73912 0.30788 -0.06951 -0.15569 0.72773 99 11 H 1S 0.23828 0.03862 0.16176 0.15281 -0.25620 100 2S 0.29086 -0.01311 0.04420 0.21608 -0.48495 101 12 H 1S -0.23816 -0.03888 0.16161 0.15209 0.25641 102 2S -0.29041 0.01286 0.04405 0.21471 0.48494 103 13 C 1S -0.00224 0.01046 -0.02369 0.01804 -0.01161 104 2S -0.15579 0.22418 -0.47522 0.19974 -0.13311 105 2PX -0.01336 0.05941 0.04665 -0.11354 0.05471 106 2PY 0.01831 0.01184 -0.04037 0.04614 -0.00467 107 2PZ -0.13748 0.03569 -0.06041 -0.09433 0.16667 108 3S -0.07775 -0.78941 0.98413 -0.80266 1.66341 109 3PX 0.34019 -0.60474 -0.12091 0.40403 -1.03445 110 3PY -0.33675 -0.56090 -0.15514 0.11238 0.09488 111 3PZ 0.32099 -0.25688 0.20566 0.07712 -0.34444 112 4XX -0.05252 0.05320 0.02878 -0.14516 0.08964 113 4YY -0.01894 0.00319 -0.02688 0.03320 -0.00981 114 4ZZ 0.04483 -0.04358 -0.05755 0.12910 -0.07441 115 4XY -0.03375 -0.02314 0.08173 -0.06346 0.02822 116 4XZ -0.02053 0.01875 0.06611 0.05469 -0.08536 117 4YZ 0.01580 -0.00517 -0.02221 -0.16992 0.04766 118 14 H 1S -0.08399 0.14724 -0.10333 0.09522 0.10461 119 2S -0.22136 0.20793 -0.16671 -0.15210 0.24688 120 15 H 1S 0.02935 -0.07095 -0.08847 0.10225 -0.19914 121 2S 0.03019 0.04838 -0.03604 0.18995 -0.32878 122 16 C 1S 0.00230 -0.01043 -0.02367 0.01801 0.01168 123 2S 0.15699 -0.22361 -0.47510 0.19943 0.13421 124 2PX 0.01319 -0.05943 0.04665 -0.11341 -0.05508 125 2PY 0.01815 0.01181 0.04045 -0.04609 -0.00476 126 2PZ 0.13756 -0.03557 -0.06033 -0.09397 -0.16679 127 3S 0.07490 0.78823 0.98379 -0.79867 -1.66639 128 3PX -0.33963 0.60480 -0.12073 0.40188 1.03552 129 3PY -0.33703 -0.56118 0.15432 -0.11291 0.09436 130 3PZ -0.32161 0.25646 0.20553 0.07634 0.34470 131 4XX 0.05256 -0.05312 0.02880 -0.14500 -0.08992 132 4YY 0.01901 -0.00316 -0.02691 0.03308 0.00995 133 4ZZ -0.04476 0.04354 -0.05751 0.12907 0.07464 134 4XY -0.03367 -0.02316 -0.08179 0.06330 0.02816 135 4XZ 0.02046 -0.01884 0.06611 0.05444 0.08542 136 4YZ 0.01572 -0.00530 0.02222 0.16978 0.04792 137 17 H 1S 0.08422 -0.14708 -0.10328 0.09542 -0.10423 138 2S 0.22165 -0.20767 -0.16662 -0.15156 -0.24713 139 18 H 1S -0.02916 0.07104 -0.08837 0.10180 0.19956 140 2S -0.02991 -0.04833 -0.03603 0.18922 0.32940 141 19 C 1S -0.00003 0.00002 -0.02261 -0.01888 -0.00003 142 2S -0.00042 0.00032 -0.45072 -0.20959 -0.00039 143 2PX -0.00009 0.00000 0.11655 0.01169 0.00004 144 2PY 0.06291 0.20294 0.00012 0.00001 0.01398 145 2PZ 0.00002 0.00002 0.00350 0.00146 0.00002 146 3S 0.00096 -0.00089 1.47718 0.84510 0.00153 147 3PX 0.00011 -0.00006 -0.16327 0.00643 -0.00008 148 3PY 0.55240 1.22076 0.00072 -0.00019 0.18472 149 3PZ -0.00002 0.00014 -0.36963 -0.17739 -0.00047 150 4XX 0.00003 0.00010 -0.23552 0.00776 -0.00004 151 4YY -0.00002 -0.00004 0.17131 -0.04015 -0.00004 152 4ZZ -0.00005 -0.00002 0.03099 0.03386 0.00008 153 4XY 0.03095 0.13709 0.00008 -0.00002 0.02982 154 4XZ 0.00000 -0.00009 0.13755 -0.10838 -0.00016 155 4YZ -0.13780 -0.16012 -0.00002 0.00001 -0.02511 156 20 H 1S -0.00010 0.00003 -0.00084 -0.07501 -0.00011 157 2S -0.00008 0.00012 -0.13069 -0.10668 -0.00012 158 21 H 1S -0.00014 0.00009 -0.15787 -0.12183 -0.00025 159 2S -0.00010 0.00016 -0.42764 -0.09760 -0.00026 160 22 O 1S 0.01584 0.00318 0.02313 0.00411 0.00571 161 2S 0.08166 0.05092 0.16127 0.02981 0.03197 162 2PX -0.29727 -0.40094 -0.13415 -0.09169 -0.05729 163 2PY -0.01087 -0.20444 0.03455 0.00212 -0.00034 164 2PZ -0.07458 0.22283 -0.06886 -0.01144 0.00971 165 3S -0.80733 0.25147 -0.83326 -0.12404 -0.28194 166 3PX 0.53926 1.42004 0.30928 0.27709 0.10584 167 3PY 0.26365 0.57042 0.09605 0.04473 0.07885 168 3PZ 0.05242 -0.70380 0.10763 0.09001 -0.02530 169 4XX 0.09905 0.02082 0.20352 -0.15970 -0.04847 170 4YY 0.03528 0.10567 -0.14793 0.01979 0.02453 171 4ZZ -0.03101 -0.08120 0.14089 0.16698 0.06239 172 4XY 0.07201 0.05409 0.10634 0.07778 0.06260 173 4XZ 0.09997 -0.01058 0.03842 -0.05986 0.01864 174 4YZ 0.03432 0.00594 -0.09228 0.11408 0.03457 175 23 O 1S -0.01586 -0.00319 0.02311 0.00413 -0.00569 176 2S -0.08197 -0.05098 0.16106 0.02988 -0.03190 177 2PX 0.29708 0.40100 -0.13366 -0.09182 0.05691 178 2PY -0.01098 -0.20424 -0.03478 -0.00220 -0.00034 179 2PZ 0.07473 -0.22288 -0.06903 -0.01145 -0.00982 180 3S 0.80802 -0.25089 -0.83284 -0.12495 0.28146 181 3PX -0.53872 -1.42024 0.30776 0.27722 -0.10476 182 3PY 0.26386 0.57013 -0.09532 -0.04476 0.07863 183 3PZ -0.05283 0.70409 0.10822 0.09004 0.02577 184 4XX -0.09915 -0.02101 0.20348 -0.15981 0.04792 185 4YY -0.03535 -0.10547 -0.14814 0.01984 -0.02456 186 4ZZ 0.03095 0.08108 0.14095 0.16715 -0.06170 187 4XY 0.07207 0.05414 -0.10626 -0.07795 0.06229 188 4XZ -0.09991 0.01052 0.03846 -0.05977 -0.01882 189 4YZ 0.03435 0.00579 0.09219 -0.11418 0.03421 121 122 123 124 125 V V V V V Eigenvalues -- 1.44139 1.46297 1.48673 1.53314 1.56384 1 1 C 1S 0.00938 0.01923 -0.00277 0.01315 -0.01256 2 2S 0.16041 0.27599 -0.12749 0.33369 0.03113 3 2PX 0.10318 0.06932 -0.01679 0.10650 0.04718 4 2PY -0.01884 -0.00384 -0.04228 0.03983 0.00253 5 2PZ 0.07021 0.06907 -0.05210 0.06971 -0.04362 6 3S -0.41337 -0.81574 1.20696 -0.77884 -0.89553 7 3PX -0.04816 0.02197 -0.33415 -0.07961 1.05692 8 3PY -0.07473 -0.27784 -0.99051 -0.31445 -0.25537 9 3PZ -0.12779 -0.24077 0.70345 -0.15223 -0.30036 10 4XX -0.18101 0.01174 -0.06913 0.01364 0.00236 11 4YY 0.04350 0.05877 0.01656 0.05111 0.00535 12 4ZZ 0.12290 -0.08187 0.08146 -0.09640 -0.08967 13 4XY 0.25743 0.01952 -0.04593 0.00809 -0.00885 14 4XZ -0.09084 0.02201 0.01313 -0.01934 0.01456 15 4YZ 0.20779 -0.03222 -0.03902 -0.04745 -0.03628 16 2 C 1S -0.01078 -0.04231 0.00030 -0.01459 0.02193 17 2S -0.09068 -0.48610 -0.14069 -0.06198 0.41657 18 2PX 0.03342 0.06891 0.13454 0.03968 -0.07318 19 2PY 0.08537 -0.04512 -0.02387 -0.03547 -0.06145 20 2PZ 0.06349 0.06734 0.02452 0.01694 -0.04956 21 3S 0.16490 1.73935 -0.22128 0.14371 -1.51025 22 3PX 0.13939 0.09156 -0.04237 -0.67336 -0.29074 23 3PY -0.35244 0.33648 0.46214 0.54041 0.83431 24 3PZ -0.42327 -0.09720 -0.35545 0.51694 0.25116 25 4XX 0.04852 -0.13961 0.10985 -0.02550 -0.00829 26 4YY 0.08158 0.01968 -0.02668 -0.00021 -0.01448 27 4ZZ -0.14015 0.07061 -0.06683 0.01342 -0.00634 28 4XY 0.13862 0.18336 0.12808 0.03942 -0.08380 29 4XZ -0.10008 -0.10618 -0.06123 0.05436 -0.08713 30 4YZ -0.01125 0.16330 0.02036 -0.03372 -0.07282 31 3 C 1S -0.01078 -0.04230 -0.00029 -0.01461 -0.02189 32 2S -0.09045 -0.48606 0.14063 -0.06235 -0.41614 33 2PX 0.03347 0.06895 -0.13449 0.03966 0.07310 34 2PY -0.08526 0.04516 -0.02392 0.03542 -0.06151 35 2PZ 0.06325 0.06747 -0.02452 0.01704 0.04948 36 3S 0.16224 1.73996 0.22131 0.14591 1.50908 37 3PX 0.13866 0.09201 0.04242 -0.67291 0.29118 38 3PY 0.35019 -0.33608 0.46218 -0.53952 0.83511 39 3PZ -0.42252 -0.09801 0.35557 0.51696 -0.25111 40 4XX 0.04852 -0.13947 -0.10991 -0.02562 0.00836 41 4YY 0.08140 0.01969 0.02674 -0.00022 0.01450 42 4ZZ -0.14002 0.07050 0.06686 0.01357 0.00627 43 4XY -0.13840 -0.18352 0.12803 -0.03945 -0.08392 44 4XZ -0.10008 -0.10619 0.06124 0.05451 0.08706 45 4YZ 0.01121 -0.16331 0.02027 0.03368 -0.07278 46 4 C 1S 0.00937 0.01921 0.00278 0.01315 0.01252 47 2S 0.16068 0.27575 0.12743 0.33369 -0.03154 48 2PX 0.10335 0.06928 0.01677 0.10649 -0.04726 49 2PY 0.01875 0.00384 -0.04221 -0.03985 0.00258 50 2PZ 0.07022 0.06908 0.05211 0.06974 0.04355 51 3S -0.41379 -0.81441 -1.20648 -0.77851 0.89703 52 3PX -0.04858 0.02193 0.33419 -0.08015 -1.05678 53 3PY 0.07441 0.27869 -0.99082 0.31453 -0.25610 54 3PZ -0.12767 -0.24056 -0.70376 -0.15205 0.30056 55 4XX -0.18114 0.01174 0.06923 0.01370 -0.00240 56 4YY 0.04359 0.05877 -0.01657 0.05109 -0.00539 57 4ZZ 0.12292 -0.08188 -0.08152 -0.09642 0.08973 58 4XY -0.25738 -0.01954 -0.04606 -0.00812 -0.00881 59 4XZ -0.09094 0.02202 -0.01317 -0.01934 -0.01464 60 4YZ -0.20782 0.03224 -0.03909 0.04748 -0.03631 61 5 H 1S 0.06375 0.13116 0.18130 0.10245 0.01958 62 2S -0.01710 0.03502 0.29915 0.13994 0.07210 63 6 H 1S 0.06370 0.13118 -0.18142 0.10247 -0.01986 64 2S -0.01705 0.03514 -0.29940 0.14003 -0.07234 65 7 C 1S -0.00266 0.00161 -0.00073 0.00375 -0.00230 66 2S -0.00524 -0.17459 -0.16638 -0.13254 0.11653 67 2PX 0.07814 -0.07070 0.03907 0.04426 -0.05905 68 2PY -0.04393 0.08790 0.00475 0.07030 -0.02258 69 2PZ 0.03096 0.13657 0.06152 0.19857 -0.01883 70 3S 0.38120 -0.40449 0.87280 -0.51665 0.51443 71 3PX -0.17769 0.07266 0.38932 0.20660 0.36270 72 3PY 0.41853 -0.51572 -0.28483 -0.59115 -0.27538 73 3PZ 0.15155 -0.20502 -0.87044 -0.27115 -0.38589 74 4XX -0.14196 -0.03447 -0.01581 -0.09025 -0.08192 75 4YY 0.01129 0.00709 -0.00374 -0.06483 -0.00014 76 4ZZ 0.14467 0.02635 0.04306 0.18489 0.05804 77 4XY -0.04860 -0.24117 -0.02044 0.40929 -0.02205 78 4XZ 0.18514 0.06327 0.10521 0.04773 -0.03189 79 4YZ 0.05618 -0.00897 0.02362 0.26783 -0.01043 80 8 H 1S -0.17146 0.07845 0.16846 0.07815 0.04434 81 2S -0.16504 0.23298 0.28860 0.28764 0.17288 82 9 C 1S -0.00271 0.00163 0.00072 0.00376 0.00230 83 2S -0.00618 -0.17431 0.16629 -0.13230 -0.11640 84 2PX 0.07797 -0.07057 -0.03910 0.04430 0.05907 85 2PY 0.04397 -0.08796 0.00472 -0.07035 -0.02248 86 2PZ 0.03105 0.13649 -0.06154 0.19849 0.01871 87 3S 0.38693 -0.40587 -0.87272 -0.51869 -0.51397 88 3PX -0.17620 0.07199 -0.38927 0.20563 -0.36285 89 3PY -0.41530 0.51448 -0.28513 0.59070 -0.27617 90 3PZ 0.14879 -0.20414 0.87032 -0.26943 0.38598 91 4XX -0.14187 -0.03466 0.01591 -0.08997 0.08197 92 4YY 0.01136 0.00721 0.00374 -0.06493 0.00010 93 4ZZ 0.14450 0.02644 -0.04316 0.18470 -0.05805 94 4XY 0.04852 0.24113 -0.02018 -0.40937 -0.02182 95 4XZ 0.18500 0.06343 -0.10525 0.04764 0.03194 96 4YZ -0.05614 0.00898 0.02369 -0.26787 -0.01022 97 10 H 1S -0.17097 0.07825 -0.16846 0.07793 -0.04441 98 2S -0.16407 0.23259 -0.28859 0.28717 -0.17311 99 11 H 1S -0.02410 -0.24029 0.04481 -0.18981 0.06573 100 2S 0.15794 -0.32283 0.17385 -0.22263 0.12618 101 12 H 1S -0.02383 -0.24032 -0.04478 -0.18988 -0.06543 102 2S 0.15856 -0.32289 -0.17379 -0.22283 -0.12573 103 13 C 1S 0.00348 0.03314 -0.01576 -0.01335 0.03624 104 2S -0.11511 0.38850 -0.20399 -0.17955 0.45650 105 2PX 0.07361 0.02901 -0.01026 -0.04527 0.07828 106 2PY -0.04553 0.03212 0.00601 -0.05147 -0.04414 107 2PZ -0.06991 0.03211 -0.05657 0.09615 0.00787 108 3S -0.29936 -1.21867 0.51970 0.88417 -2.30597 109 3PX 0.06958 0.05408 0.12700 -0.23090 -0.02767 110 3PY 0.16015 0.32914 -0.15343 -0.14704 -0.25761 111 3PZ 0.04680 -0.26516 0.23758 0.04797 -0.35598 112 4XX -0.05388 0.20151 -0.01897 -0.00383 0.06819 113 4YY 0.00678 0.03582 -0.01414 0.05409 -0.00586 114 4ZZ 0.05472 -0.19882 0.00879 -0.05608 -0.03928 115 4XY -0.08466 0.17026 -0.01874 0.15775 -0.02860 116 4XZ 0.03511 -0.03494 -0.02772 0.13544 0.05157 117 4YZ -0.06338 0.19537 0.03716 -0.05808 0.03334 118 14 H 1S -0.02726 0.16909 -0.10071 -0.00142 0.13367 119 2S 0.02044 0.16206 -0.18068 -0.01087 0.27951 120 15 H 1S 0.02529 0.12225 -0.02464 -0.05445 0.07914 121 2S 0.06240 0.09207 0.00523 -0.14040 0.19864 122 16 C 1S 0.00349 0.03313 0.01576 -0.01336 -0.03624 123 2S -0.11498 0.38834 0.20410 -0.17976 -0.45639 124 2PX 0.07351 0.02909 0.01028 -0.04533 -0.07833 125 2PY 0.04556 -0.03212 0.00594 0.05139 -0.04419 126 2PZ -0.07014 0.03215 0.05657 0.09620 -0.00796 127 3S -0.30136 -1.21781 -0.51998 0.88568 2.30564 128 3PX 0.07110 0.05342 -0.12697 -0.23128 0.02782 129 3PY -0.16010 -0.32876 -0.15334 0.14675 -0.25767 130 3PZ 0.04732 -0.26538 -0.23777 0.04801 0.35587 131 4XX -0.05406 0.20160 0.01904 -0.00387 -0.06814 132 4YY 0.00678 0.03590 0.01410 0.05402 0.00581 133 4ZZ 0.05490 -0.19901 -0.00881 -0.05597 0.03928 134 4XY 0.08466 -0.17021 -0.01877 -0.15784 -0.02863 135 4XZ 0.03520 -0.03492 0.02763 0.13536 -0.05162 136 4YZ 0.06342 -0.19533 0.03707 0.05822 0.03328 137 17 H 1S -0.02740 0.16915 0.10076 -0.00139 -0.13365 138 2S 0.02003 0.16224 0.18073 -0.01090 -0.27961 139 18 H 1S 0.02554 0.12212 0.02465 -0.05456 -0.07915 140 2S 0.06286 0.09189 -0.00523 -0.14055 -0.19853 141 19 C 1S -0.01050 -0.02737 0.00001 -0.02243 0.00002 142 2S -0.19015 -0.35418 0.00012 -0.27250 0.00022 143 2PX -0.00546 0.03562 -0.00002 0.01995 -0.00005 144 2PY 0.00005 -0.00007 0.11158 -0.00006 -0.10500 145 2PZ -0.03036 -0.03289 0.00003 -0.03929 0.00002 146 3S 0.72214 1.57200 -0.00068 1.25896 -0.00117 147 3PX 0.29692 0.24147 -0.00012 0.27723 -0.00023 148 3PY 0.00029 -0.00028 0.38365 -0.00021 -0.20248 149 3PZ 0.30794 0.08597 0.00003 0.16462 -0.00011 150 4XX 0.03062 -0.01196 0.00000 0.00891 0.00000 151 4YY 0.05456 0.04023 -0.00008 0.01871 -0.00006 152 4ZZ -0.08915 -0.02025 0.00007 -0.01474 0.00004 153 4XY 0.00004 -0.00006 0.23559 0.00002 0.06827 154 4XZ 0.06496 -0.01298 -0.00001 -0.01879 0.00000 155 4YZ 0.00000 0.00000 0.45727 0.00017 0.21560 156 20 H 1S -0.08101 -0.15983 0.00004 -0.15848 0.00013 157 2S -0.17370 -0.25743 0.00009 -0.22671 0.00017 158 21 H 1S 0.02381 -0.11253 0.00005 -0.07446 0.00008 159 2S 0.02663 -0.10812 0.00006 -0.02861 0.00005 160 22 O 1S -0.00034 0.00207 0.02341 0.00644 -0.05018 161 2S 0.02724 0.05431 0.35122 0.11944 -0.92108 162 2PX 0.00332 -0.07243 -0.02439 -0.02788 -0.09152 163 2PY -0.02777 -0.06615 -0.11357 -0.04310 0.15020 164 2PZ 0.10075 0.06318 0.09499 0.06282 0.11090 165 3S -0.09091 -0.14506 -1.13341 -0.31031 2.50908 166 3PX 0.10178 0.45827 0.01326 0.28573 0.39475 167 3PY 0.13772 0.28343 0.45099 0.26286 -0.50105 168 3PZ -0.37365 -0.27380 -0.29527 -0.23724 -0.52197 169 4XX 0.16974 -0.02405 0.02033 -0.02807 -0.35101 170 4YY 0.02401 -0.00753 0.17645 0.02911 -0.34550 171 4ZZ -0.18458 0.07007 0.08358 0.08704 0.02096 172 4XY -0.06186 0.05490 -0.10327 0.04242 -0.03628 173 4XZ 0.04304 -0.02502 -0.15567 -0.04486 0.13260 174 4YZ -0.10338 0.01746 -0.29789 0.03474 -0.18433 175 23 O 1S -0.00035 0.00209 -0.02343 0.00646 0.05017 176 2S 0.02712 0.05456 -0.35133 0.11983 0.92088 177 2PX 0.00345 -0.07254 0.02450 -0.02794 0.09157 178 2PY 0.02770 0.06623 -0.11361 0.04316 0.15007 179 2PZ 0.10067 0.06326 -0.09504 0.06278 -0.11100 180 3S -0.09058 -0.14595 1.13394 -0.31154 -2.50856 181 3PX 0.10128 0.45862 -0.01364 0.28593 -0.39529 182 3PY -0.13738 -0.28380 0.45131 -0.26317 -0.50049 183 3PZ -0.37343 -0.27404 0.29552 -0.23706 0.52243 184 4XX 0.16982 -0.02404 -0.02038 -0.02798 0.35099 185 4YY 0.02385 -0.00738 -0.17638 0.02932 0.34550 186 4ZZ -0.18462 0.07012 -0.08371 0.08703 -0.02111 187 4XY 0.06193 -0.05493 -0.10326 -0.04252 -0.03619 188 4XZ 0.04303 -0.02506 0.15568 -0.04486 -0.13258 189 4YZ 0.10346 -0.01745 -0.29795 -0.03498 -0.18427 126 127 128 129 130 V V V V V Eigenvalues -- 1.58417 1.62900 1.64402 1.67986 1.73243 1 1 C 1S 0.04067 -0.00844 0.02738 0.00906 0.01837 2 2S 0.52728 -0.22198 0.21675 -0.04788 0.22507 3 2PX 0.01803 -0.09471 0.05092 -0.00755 0.06161 4 2PY 0.07982 -0.01176 0.09703 0.05757 -0.08119 5 2PZ 0.01405 -0.10764 -0.02664 -0.00415 0.04727 6 3S -2.00422 0.73877 -0.54178 -0.27177 -0.77642 7 3PX 0.05219 0.04176 -0.48875 -0.07931 0.16738 8 3PY -0.96025 -0.15222 -0.97627 -0.43147 -0.08340 9 3PZ -0.23882 0.08482 0.66833 0.34461 -0.28432 10 4XX -0.07823 -0.23519 0.16387 0.13925 0.05904 11 4YY 0.00165 -0.01020 -0.00343 -0.02879 -0.03153 12 4ZZ 0.10228 0.25191 -0.09974 -0.07149 0.01789 13 4XY -0.10246 -0.03045 0.07184 0.24325 0.13849 14 4XZ 0.07958 -0.00453 0.10590 0.15832 0.14888 15 4YZ -0.10896 0.08448 -0.11829 0.13209 0.05624 16 2 C 1S -0.05602 0.00146 -0.03658 0.02155 -0.01408 17 2S -0.71936 -0.06006 -0.54509 0.14547 -0.12258 18 2PX 0.06384 -0.06366 0.03487 -0.07050 0.00251 19 2PY -0.01497 0.02042 -0.01496 0.02120 0.09591 20 2PZ 0.08758 0.10289 0.06336 0.00063 -0.03748 21 3S 2.36910 1.38686 3.02930 -0.58457 0.45522 22 3PX -0.06917 0.14291 -0.02338 -0.08797 0.07092 23 3PY 0.03284 -1.04052 -0.96407 -0.45669 -0.74370 24 3PZ -0.79615 0.09217 -0.02314 0.20392 -0.02606 25 4XX 0.09344 -0.13611 -0.09536 0.03004 0.01163 26 4YY -0.07411 0.01156 -0.06455 -0.09218 0.01321 27 4ZZ -0.07268 0.14083 0.16993 0.09673 -0.03443 28 4XY -0.16164 -0.11946 -0.11190 -0.02561 0.08328 29 4XZ 0.06430 0.16396 0.22867 0.04362 0.05366 30 4YZ -0.11107 -0.04829 0.01801 0.06223 -0.16051 31 3 C 1S -0.05603 -0.00146 0.03657 0.02152 -0.01403 32 2S -0.71979 0.06025 0.54497 0.14523 -0.12172 33 2PX 0.06391 0.06369 -0.03481 -0.07046 0.00266 34 2PY 0.01486 0.02052 -0.01486 -0.02120 -0.09560 35 2PZ 0.08756 -0.10291 -0.06333 0.00063 -0.03776 36 3S 2.37147 -1.38737 -3.02908 -0.58379 0.45389 37 3PX -0.06880 -0.14256 0.02312 -0.08809 0.07158 38 3PY -0.03098 -1.04108 -0.96488 0.45662 0.74239 39 3PZ -0.79571 -0.09239 0.02280 0.20405 -0.02724 40 4XX 0.09338 0.13609 0.09542 0.02999 0.01172 41 4YY -0.07402 -0.01155 0.06442 -0.09222 0.01313 42 4ZZ -0.07264 -0.14084 -0.16984 0.09677 -0.03437 43 4XY 0.16162 -0.11950 -0.11182 0.02564 -0.08313 44 4XZ 0.06441 -0.16405 -0.22862 0.04361 0.05365 45 4YZ 0.11102 -0.04827 0.01800 -0.06233 0.16040 46 4 C 1S 0.04067 0.00842 -0.02734 0.00907 0.01829 47 2S 0.52740 0.22177 -0.21627 -0.04789 0.22392 48 2PX 0.01809 0.09469 -0.05087 -0.00751 0.06132 49 2PY -0.07978 -0.01176 0.09698 -0.05755 0.08128 50 2PZ 0.01405 0.10761 0.02664 -0.00412 0.04738 51 3S -2.00477 -0.73803 0.54011 -0.27112 -0.77214 52 3PX 0.05160 -0.04189 0.48876 -0.07996 0.16944 53 3PY 0.95967 -0.15253 -0.97540 0.43198 0.08479 54 3PZ -0.23827 -0.08475 -0.66854 0.34525 -0.28554 55 4XX -0.07811 0.23513 -0.16377 0.13945 0.05902 56 4YY 0.00160 0.01016 0.00345 -0.02869 -0.03147 57 4ZZ 0.10224 -0.25184 0.09967 -0.07176 0.01780 58 4XY 0.10244 -0.03030 0.07172 -0.24337 -0.13857 59 4XZ 0.07966 0.00445 -0.10569 0.15828 0.14892 60 4YZ 0.10901 0.08451 -0.11823 -0.13204 -0.05651 61 5 H 1S 0.27271 -0.11766 0.34744 0.22655 0.09229 62 2S 0.37644 0.01302 0.64721 0.30345 0.03843 63 6 H 1S 0.27285 0.11757 -0.34719 0.22675 0.09187 64 2S 0.37651 -0.01315 -0.64677 0.30374 0.03769 65 7 C 1S -0.00060 0.02160 0.02046 0.00959 -0.00546 66 2S 0.04559 0.48676 0.38896 0.08357 -0.06788 67 2PX -0.03389 0.00541 -0.01782 -0.04115 -0.06324 68 2PY -0.00404 -0.02631 -0.00990 -0.02506 -0.09792 69 2PZ -0.00586 -0.11272 -0.08264 -0.04930 0.11183 70 3S -0.09849 -2.72316 -2.46900 -0.22067 0.02379 71 3PX 0.00514 -0.85736 -0.57632 0.06393 -0.08498 72 3PY 0.06200 1.27679 0.53923 0.09897 0.34366 73 3PZ 0.21694 1.93381 1.67310 0.14675 0.17871 74 4XX 0.01863 0.01241 0.10259 0.12530 0.09064 75 4YY 0.03277 0.00945 0.01719 0.06439 -0.12723 76 4ZZ -0.05548 -0.05237 -0.12354 -0.18996 0.04832 77 4XY -0.03337 0.07344 0.08503 -0.01833 -0.08621 78 4XZ -0.10101 -0.14822 -0.17421 -0.11091 -0.20214 79 4YZ 0.02205 -0.03329 -0.02881 -0.09128 -0.02996 80 8 H 1S -0.06982 -0.32722 -0.15565 0.06278 -0.20916 81 2S -0.06457 -0.66266 -0.41798 -0.04243 -0.09374 82 9 C 1S -0.00059 -0.02160 -0.02046 0.00958 -0.00548 83 2S 0.04585 -0.48677 -0.38907 0.08330 -0.06792 84 2PX -0.03387 -0.00536 0.01780 -0.04112 -0.06333 85 2PY 0.00396 -0.02634 -0.00997 0.02507 0.09796 86 2PZ -0.00589 0.11273 0.08268 -0.04925 0.11176 87 3S -0.10109 2.72341 2.46903 -0.21987 0.02599 88 3PX 0.00456 0.85697 0.57643 0.06390 -0.08433 89 3PY -0.06261 1.27760 0.54021 -0.09833 -0.34389 90 3PZ 0.21820 -1.93370 -1.67328 0.14668 0.17691 91 4XX 0.01866 -0.01256 -0.10255 0.12538 0.09065 92 4YY 0.03279 -0.00944 -0.01715 0.06436 -0.12716 93 4ZZ -0.05552 0.05249 0.12347 -0.19000 0.04827 94 4XY 0.03335 0.07332 0.08478 0.01840 0.08623 95 4XZ -0.10097 0.14834 0.17414 -0.11093 -0.20217 96 4YZ -0.02209 -0.03327 -0.02886 0.09136 0.02985 97 10 H 1S -0.06991 0.32725 0.15578 0.06284 -0.20901 98 2S -0.06484 0.66271 0.41817 -0.04238 -0.09336 99 11 H 1S -0.29123 -0.08853 0.05399 0.24685 0.05992 100 2S -0.27511 -0.25826 -0.03622 0.25989 0.32667 101 12 H 1S -0.29139 0.08846 -0.05416 0.24690 0.06013 102 2S -0.27544 0.25809 0.03588 0.25995 0.32706 103 13 C 1S 0.02936 0.01377 -0.03131 -0.01081 0.01275 104 2S 0.34094 0.17077 -0.39424 -0.13431 0.14564 105 2PX 0.06275 0.00320 -0.01372 -0.00115 -0.05962 106 2PY 0.00885 0.01621 0.02860 0.06732 -0.04622 107 2PZ -0.01443 0.08037 0.02481 0.02398 0.07937 108 3S -1.52703 0.04401 2.13627 0.56022 -0.50002 109 3PX 0.34010 -0.52604 -0.51528 -0.03088 0.18448 110 3PY 0.44480 0.04244 0.31621 -0.34547 0.00000 111 3PZ -0.20598 -0.32601 0.07666 0.02749 -0.27832 112 4XX -0.11328 0.01155 -0.02947 -0.00061 -0.07467 113 4YY 0.00910 0.01791 0.01862 -0.03718 0.19548 114 4ZZ 0.14074 -0.01806 0.00709 0.02350 -0.10989 115 4XY -0.23743 0.01246 0.01326 0.14305 0.13274 116 4XZ -0.04410 -0.03700 -0.03741 0.11669 0.20788 117 4YZ -0.02299 -0.05950 -0.10133 -0.19887 -0.05944 118 14 H 1S 0.06037 0.18490 -0.02874 -0.06292 0.06107 119 2S 0.16042 0.21071 -0.03014 -0.07887 0.02396 120 15 H 1S 0.14532 -0.03900 -0.18407 -0.00286 0.05859 121 2S 0.06368 -0.12582 -0.15316 -0.12006 -0.08401 122 16 C 1S 0.02930 -0.01378 0.03130 -0.01083 0.01253 123 2S 0.34025 -0.17084 0.39413 -0.13443 0.14277 124 2PX 0.06270 -0.00320 0.01372 -0.00118 -0.05924 125 2PY -0.00888 0.01633 0.02868 -0.06733 0.04610 126 2PZ -0.01444 -0.08036 -0.02471 0.02397 0.07933 127 3S -1.52365 -0.04382 -2.13582 0.56089 -0.49091 128 3PX 0.34026 0.52590 0.51516 -0.03101 0.18308 129 3PY -0.44552 0.04222 0.31624 0.34544 -0.00170 130 3PZ -0.20551 0.32624 -0.07639 0.02763 -0.27858 131 4XX -0.11340 -0.01153 0.02943 -0.00067 -0.07462 132 4YY 0.00916 -0.01782 -0.01851 -0.03734 0.19545 133 4ZZ 0.14077 0.01795 -0.00717 0.02371 -0.11003 134 4XY 0.23733 0.01247 0.01330 -0.14303 -0.13304 135 4XZ -0.04413 0.03700 0.03748 0.11660 0.20806 136 4YZ 0.02298 -0.05959 -0.10126 0.19889 0.05969 137 17 H 1S 0.06017 -0.18493 0.02869 -0.06299 0.06039 138 2S 0.16016 -0.21070 0.03016 -0.07892 0.02385 139 18 H 1S 0.14517 0.03900 0.18412 -0.00293 0.05772 140 2S 0.06355 0.12591 0.15303 -0.12016 -0.08481 141 19 C 1S -0.04643 0.00002 -0.00002 -0.03929 0.02830 142 2S -0.53520 0.00022 -0.00022 -0.51802 0.45833 143 2PX 0.09171 -0.00002 0.00005 0.11897 -0.03046 144 2PY -0.00003 -0.04563 0.14171 -0.00005 0.00005 145 2PZ -0.04885 0.00003 -0.00002 -0.08692 0.00224 146 3S 2.74953 -0.00101 0.00111 2.87784 -1.93202 147 3PX 0.45495 -0.00023 0.00021 0.75714 -0.55810 148 3PY -0.00016 -0.21979 0.48699 -0.00016 0.00004 149 3PZ 0.07261 -0.00008 0.00016 0.25033 0.35599 150 4XX -0.01590 0.00003 -0.00006 -0.07971 -0.06674 151 4YY 0.11185 -0.00008 0.00007 0.20627 -0.07574 152 4ZZ -0.05342 0.00005 0.00000 -0.10377 0.13789 153 4XY 0.00000 -0.02132 0.16946 -0.00007 -0.00007 154 4XZ 0.07365 -0.00002 0.00004 -0.02833 0.16621 155 4YZ 0.00015 0.10872 0.09287 0.00001 -0.00007 156 20 H 1S -0.25236 0.00008 -0.00013 -0.26938 0.06812 157 2S -0.34880 0.00016 -0.00019 -0.45996 0.09335 158 21 H 1S -0.23825 0.00006 -0.00006 -0.08413 0.08232 159 2S -0.20626 0.00004 -0.00004 -0.06609 0.19710 160 22 O 1S 0.00411 -0.00368 0.00933 0.04052 -0.04800 161 2S 0.02534 -0.00649 0.05031 0.59288 -0.58830 162 2PX -0.15427 -0.00055 -0.04808 -0.00246 0.00414 163 2PY -0.13993 -0.03823 0.00189 -0.14689 0.00916 164 2PZ 0.16759 -0.06129 0.08892 0.04744 0.02383 165 3S -0.07955 0.02822 -0.35100 -1.93732 2.11676 166 3PX 0.89322 -0.17062 0.36407 0.33590 0.07060 167 3PY 0.64906 -0.01025 0.26653 0.87761 -0.54101 168 3PZ -0.67202 0.07636 -0.31504 -0.34432 -0.17286 169 4XX 0.02996 0.25980 -0.26313 0.16592 -0.14366 170 4YY -0.05165 -0.08033 0.18199 0.18358 -0.29648 171 4ZZ 0.04473 -0.18956 0.14454 0.09022 0.02489 172 4XY 0.03600 -0.10601 0.01074 0.15150 0.00926 173 4XZ 0.02906 0.04041 0.00412 -0.08149 0.23001 174 4YZ -0.07766 -0.23891 0.04741 0.04672 -0.02464 175 23 O 1S 0.00414 0.00367 -0.00932 0.04055 -0.04802 176 2S 0.02559 0.00628 -0.05012 0.59325 -0.58874 177 2PX -0.15432 0.00059 0.04807 -0.00240 0.00414 178 2PY 0.13990 -0.03833 0.00204 0.14689 -0.00912 179 2PZ 0.16756 0.06122 -0.08883 0.04752 0.02385 180 3S -0.08056 -0.02763 0.35065 -1.93862 2.11823 181 3PX 0.89333 0.17019 -0.36350 0.33584 0.07065 182 3PY -0.64908 -0.00977 0.26592 -0.87786 0.54101 183 3PZ -0.67193 -0.07601 0.31454 -0.34449 -0.17302 184 4XX 0.02995 -0.25983 0.26313 0.16578 -0.14373 185 4YY -0.05153 0.08032 -0.18200 0.18379 -0.29671 186 4ZZ 0.04483 0.18947 -0.14440 0.09042 0.02491 187 4XY -0.03611 -0.10595 0.01065 -0.15158 -0.00940 188 4XZ 0.02907 -0.04034 -0.00412 -0.08162 0.23004 189 4YZ 0.07742 -0.23892 0.04736 -0.04688 0.02471 131 132 133 134 135 V V V V V Eigenvalues -- 1.74685 1.75980 1.79215 1.85799 1.87089 1 1 C 1S 0.03853 0.00792 0.00717 -0.00382 0.01153 2 2S 0.55583 0.11201 0.08820 0.02304 0.31145 3 2PX 0.15482 0.00010 -0.10876 0.03037 -0.05035 4 2PY 0.04912 -0.05802 -0.01459 0.00053 0.03017 5 2PZ -0.05752 0.03557 -0.01151 -0.02131 0.14148 6 3S -1.88061 -0.21666 0.24319 0.10261 -0.43612 7 3PX -1.14390 0.09591 -0.03631 -0.33228 0.02879 8 3PY 0.39750 0.13653 0.36996 0.07263 -0.07364 9 3PZ 0.78120 -0.28111 -0.07442 0.45502 -0.11360 10 4XX 0.01416 -0.04518 -0.14390 0.00175 -0.14890 11 4YY -0.00744 0.00736 0.06341 -0.00633 0.10859 12 4ZZ 0.01670 0.04904 0.06597 -0.00309 -0.00794 13 4XY -0.03413 -0.02102 -0.21678 -0.02317 -0.11786 14 4XZ -0.01705 -0.00118 -0.15221 -0.01278 0.13627 15 4YZ -0.13599 -0.00429 0.00212 -0.03488 0.18342 16 2 C 1S -0.02758 -0.00159 -0.00858 -0.00400 0.00634 17 2S -0.50692 -0.31103 -0.28828 0.12734 0.07793 18 2PX -0.02883 -0.12856 0.01920 -0.03713 0.05605 19 2PY 0.13561 0.10967 0.10725 -0.05728 -0.05502 20 2PZ 0.13721 0.19048 0.03794 -0.05342 0.03734 21 3S 0.90737 0.57713 0.84885 0.51156 -0.12428 22 3PX -0.59678 0.21148 0.13620 0.30372 -0.29136 23 3PY -0.60164 -0.49969 -1.03683 -0.60009 -0.09789 24 3PZ 0.75371 -0.27313 0.06234 0.55127 0.11939 25 4XX -0.08700 -0.01732 0.03358 0.31119 0.15394 26 4YY -0.02215 0.01359 0.03353 -0.12835 -0.11025 27 4ZZ 0.06484 0.02207 -0.02838 -0.18722 0.02748 28 4XY 0.10234 -0.19864 -0.01991 -0.11418 0.17326 29 4XZ -0.03310 -0.10311 0.05335 0.12185 0.16788 30 4YZ -0.04977 0.17121 -0.10782 -0.39382 0.14888 31 3 C 1S 0.02761 -0.00162 -0.00855 0.00401 0.00632 32 2S 0.50691 -0.31164 -0.28782 -0.12693 0.07776 33 2PX 0.02853 -0.12850 0.01925 0.03717 0.05610 34 2PY 0.13572 -0.10992 -0.10719 -0.05720 0.05502 35 2PZ -0.13693 0.19062 0.03782 0.05337 0.03731 36 3S -0.90806 0.57727 0.84716 -0.51260 -0.12323 37 3PX 0.59706 0.21018 0.13619 -0.30373 -0.29128 38 3PY -0.60246 0.50002 1.03593 -0.60073 0.09795 39 3PZ -0.75414 -0.27199 0.06168 -0.55119 0.11936 40 4XX 0.08680 -0.01760 0.03351 -0.31114 0.15409 41 4YY 0.02223 0.01371 0.03359 0.12852 -0.11019 42 4ZZ -0.06473 0.02217 -0.02834 0.18699 0.02731 43 4XY 0.10279 0.19843 0.01978 -0.11436 -0.17322 44 4XZ 0.03276 -0.10313 0.05327 -0.12163 0.16800 45 4YZ -0.05032 -0.17133 0.10765 -0.39392 -0.14884 46 4 C 1S -0.03855 0.00798 0.00715 0.00381 0.01152 47 2S -0.55620 0.11287 0.08812 -0.02309 0.31151 48 2PX -0.15493 0.00033 -0.10883 -0.03033 -0.05035 49 2PY 0.04912 0.05800 0.01465 0.00053 -0.03020 50 2PZ 0.05747 0.03552 -0.01144 0.02130 0.14151 51 3S 1.88174 -0.21972 0.24295 -0.10251 -0.43610 52 3PX 1.14390 0.09455 -0.03492 0.33234 0.02890 53 3PY 0.39729 -0.13743 -0.37030 0.07279 0.07381 54 3PZ -0.78098 -0.28029 -0.07576 -0.45492 -0.11392 55 4XX -0.01413 -0.04516 -0.14399 -0.00168 -0.14898 56 4YY 0.00744 0.00737 0.06341 0.00625 0.10866 57 4ZZ -0.01674 0.04905 0.06601 0.00313 -0.00799 58 4XY -0.03401 0.02112 0.21681 -0.02323 0.11786 59 4XZ 0.01689 -0.00119 -0.15221 0.01283 0.13618 60 4YZ -0.13585 0.00447 -0.00224 -0.03481 -0.18341 61 5 H 1S 0.25690 -0.02487 -0.12276 0.04782 0.19727 62 2S 0.50213 -0.15898 -0.11311 0.14895 -0.00219 63 6 H 1S -0.25706 -0.02453 -0.12303 -0.04782 0.19720 64 2S -0.50252 -0.15844 -0.11372 -0.14896 -0.00225 65 7 C 1S 0.01711 -0.00412 0.00508 0.01770 0.01322 66 2S 0.11569 -0.13935 0.03860 0.01751 0.13369 67 2PX 0.01698 0.00715 -0.06274 -0.04297 0.03976 68 2PY 0.02530 0.09388 -0.10514 0.10322 -0.00105 69 2PZ 0.05623 0.04232 0.09047 0.05768 -0.08589 70 3S -1.47970 0.04908 -0.30208 -1.31324 -0.41057 71 3PX -0.20217 -0.11758 -0.17618 -0.30587 0.02980 72 3PY -0.12659 -0.01337 0.40589 0.53350 -0.15328 73 3PZ 0.93730 0.13436 0.47429 0.65205 0.07532 74 4XX -0.06291 -0.10225 0.04184 0.07351 0.26312 75 4YY -0.01031 0.14237 -0.04196 -0.13179 -0.03438 76 4ZZ 0.05548 -0.03609 0.03462 0.02410 -0.16874 77 4XY -0.04579 -0.02457 -0.16096 0.02957 0.04683 78 4XZ 0.01747 -0.00700 -0.18069 -0.11424 0.19668 79 4YZ 0.00332 0.15734 0.05024 0.03155 -0.03459 80 8 H 1S -0.04258 -0.12973 -0.27913 -0.15668 0.20257 81 2S -0.15350 -0.03033 -0.18384 -0.22001 0.02939 82 9 C 1S -0.01711 -0.00410 0.00505 -0.01770 0.01323 83 2S -0.11581 -0.13931 0.03832 -0.01738 0.13375 84 2PX -0.01679 0.00720 -0.06276 0.04295 0.03974 85 2PY 0.02494 -0.09387 0.10513 0.10321 0.00101 86 2PZ -0.05641 0.04240 0.09048 -0.05778 -0.08591 87 3S 1.48001 0.04819 -0.29953 1.31329 -0.41106 88 3PX 0.20221 -0.11736 -0.17565 0.30583 0.02971 89 3PY -0.12552 0.01407 -0.40576 0.53398 0.15327 90 3PZ -0.93765 0.13474 0.47268 -0.65213 0.07549 91 4XX 0.06246 -0.10237 0.04174 -0.07340 0.26314 92 4YY 0.01081 0.14248 -0.04182 0.13173 -0.03443 93 4ZZ -0.05560 -0.03608 0.03460 -0.02414 -0.16869 94 4XY -0.04605 0.02457 0.16102 0.02943 -0.04683 95 4XZ -0.01709 -0.00686 -0.18053 0.11442 0.19667 96 4YZ 0.00308 -0.15728 -0.05032 0.03166 0.03461 97 10 H 1S 0.04289 -0.12959 -0.27901 0.15686 0.20255 98 2S 0.15362 -0.03020 -0.18350 0.22012 0.02942 99 11 H 1S -0.07140 0.01548 0.13120 -0.16114 0.12825 100 2S -0.11422 0.14243 0.29891 -0.17107 0.05978 101 12 H 1S 0.07124 0.01538 0.13129 0.16105 0.12838 102 2S 0.11370 0.14245 0.29904 0.17092 0.05982 103 13 C 1S 0.11685 0.00440 0.00954 0.01409 -0.01520 104 2S 1.49965 0.23505 0.15349 -0.09658 -0.08439 105 2PX -0.18772 0.05698 -0.02589 -0.01530 0.03128 106 2PY -0.04710 0.24761 0.02929 -0.01919 0.01983 107 2PZ 0.03898 -0.05329 0.02555 -0.13115 0.00299 108 3S -4.81093 -0.54231 -0.55486 0.18704 0.43777 109 3PX 0.56771 0.09742 0.19453 0.70972 0.01569 110 3PY -0.93649 -0.26636 -0.12955 0.18627 -0.18156 111 3PZ -0.05079 -0.07213 -0.26663 1.21695 0.09471 112 4XX -0.06475 0.10238 -0.01107 0.15446 0.13318 113 4YY -0.03003 -0.29903 0.10368 -0.04366 -0.12690 114 4ZZ 0.14994 0.17250 -0.09494 -0.09038 0.02247 115 4XY -0.12604 0.23931 0.20371 0.07300 -0.09521 116 4XZ -0.12863 -0.01807 0.20958 -0.25935 0.14069 117 4YZ 0.01808 -0.27391 -0.09719 0.24785 -0.00525 118 14 H 1S 0.40029 0.02219 0.03420 -0.16974 -0.21891 119 2S 0.15293 0.02408 0.01202 -0.34448 -0.01573 120 15 H 1S 0.40387 0.03217 0.01282 0.32225 -0.07174 121 2S 0.36245 0.01702 -0.01046 0.39735 -0.00902 122 16 C 1S -0.11688 0.00457 0.00947 -0.01411 -0.01524 123 2S -1.49985 0.23721 0.15257 0.09632 -0.08495 124 2PX 0.18796 0.05680 -0.02569 0.01530 0.03132 125 2PY -0.04745 -0.24749 -0.02936 -0.01915 -0.01988 126 2PZ -0.03922 -0.05328 0.02555 0.13113 0.00293 127 3S 4.81172 -0.54967 -0.55221 -0.18626 0.43972 128 3PX -0.56805 0.09802 0.19370 -0.70993 0.01546 129 3PY -0.93627 0.26769 0.12928 0.18654 0.18121 130 3PZ 0.05090 -0.07267 -0.26717 -1.21677 0.09514 131 4XX 0.06499 0.10226 -0.01110 -0.15452 0.13315 132 4YY 0.02914 -0.29932 0.10358 0.04348 -0.12685 133 4ZZ -0.14936 0.17299 -0.09485 0.09064 0.02245 134 4XY -0.12611 -0.23897 -0.20384 0.07306 0.09508 135 4XZ 0.12809 -0.01834 0.20967 0.25912 0.14072 136 4YZ 0.01838 0.27374 0.09742 0.24759 0.00526 137 17 H 1S -0.40036 0.02283 0.03405 0.16970 -0.21904 138 2S -0.15294 0.02448 0.01219 0.34451 -0.01588 139 18 H 1S -0.40398 0.03264 0.01245 -0.32236 -0.07179 140 2S -0.36235 0.01739 -0.01092 -0.39737 -0.00908 141 19 C 1S -0.00001 0.01564 -0.03390 0.00000 -0.01131 142 2S -0.00014 0.25388 -0.49502 0.00000 -0.05527 143 2PX 0.00003 -0.02391 -0.06424 0.00003 -0.05197 144 2PY 0.04438 0.00000 0.00004 0.01417 0.00002 145 2PZ 0.00001 0.03628 0.02640 -0.00001 -0.00651 146 3S 0.00065 -1.19912 1.45479 0.00017 0.12128 147 3PX 0.00020 -0.39464 0.40009 0.00001 -0.05692 148 3PY 0.05366 0.00005 0.00014 0.01806 -0.00002 149 3PZ -0.00014 -0.03124 -0.66719 0.00006 -0.36292 150 4XX 0.00000 0.01835 0.27103 -0.00007 0.31718 151 4YY 0.00005 -0.10150 -0.13627 0.00006 -0.36021 152 4ZZ -0.00007 0.06968 -0.12642 0.00001 0.06405 153 4XY -0.02588 0.00004 0.00006 -0.00477 -0.00002 154 4XZ -0.00009 0.03445 -0.14770 0.00003 0.01325 155 4YZ -0.01358 0.00000 0.00001 -0.03401 0.00002 156 20 H 1S -0.00002 0.08490 0.03393 -0.00003 0.02091 157 2S -0.00002 0.15239 0.08414 -0.00004 0.12531 158 21 H 1S 0.00001 0.03159 -0.22483 0.00000 -0.27369 159 2S -0.00008 0.02044 -0.23161 0.00000 -0.05994 160 22 O 1S 0.01118 -0.02496 0.02559 0.00807 -0.00433 161 2S 0.20901 -0.36574 0.30808 0.10254 -0.00540 162 2PX 0.00674 -0.02733 -0.04497 -0.00523 -0.02901 163 2PY 0.02174 0.02702 0.05007 0.00541 -0.03788 164 2PZ -0.01762 -0.01428 -0.04658 -0.00649 -0.04520 165 3S -0.73918 1.22365 -1.17034 -0.46646 0.14053 166 3PX -0.07003 0.01717 -0.01354 -0.09005 0.00333 167 3PY 0.01201 -0.38236 0.16730 0.03777 -0.01386 168 3PZ 0.10659 0.05572 0.26245 0.08060 0.13622 169 4XX 0.02147 -0.07621 0.07606 0.00468 -0.12400 170 4YY 0.09777 -0.13768 0.23728 0.04820 -0.00353 171 4ZZ 0.01853 -0.03024 -0.11707 0.01208 0.13908 172 4XY -0.04181 -0.04062 -0.16067 0.00218 -0.08487 173 4XZ -0.01885 0.11776 -0.15188 -0.01499 0.07319 174 4YZ 0.04702 -0.02184 -0.05531 0.01834 -0.08309 175 23 O 1S -0.01113 -0.02496 0.02556 -0.00807 -0.00432 176 2S -0.20854 -0.36551 0.30760 -0.10249 -0.00559 177 2PX -0.00672 -0.02728 -0.04502 0.00522 -0.02905 178 2PY 0.02174 -0.02704 -0.05008 0.00545 0.03782 179 2PZ 0.01762 -0.01431 -0.04656 0.00651 -0.04519 180 3S 0.73747 1.22300 -1.16863 0.46632 0.14090 181 3PX 0.06985 0.01695 -0.01327 0.09015 0.00347 182 3PY 0.01165 0.38245 -0.16704 0.03763 0.01390 183 3PZ -0.10645 0.05593 0.26225 -0.08073 0.13622 184 4XX -0.02134 -0.07615 0.07604 -0.00471 -0.12401 185 4YY -0.09752 -0.13763 0.23701 -0.04822 -0.00355 186 4ZZ -0.01855 -0.03020 -0.11712 -0.01201 0.13905 187 4XY -0.04183 0.04064 0.16066 0.00212 0.08483 188 4XZ 0.01864 0.11770 -0.15179 0.01498 0.07324 189 4YZ 0.04695 0.02176 0.05541 0.01831 0.08311 136 137 138 139 140 V V V V V Eigenvalues -- 1.89381 1.89863 1.94416 1.96129 1.96314 1 1 C 1S -0.00194 0.00907 -0.00042 -0.01891 -0.00041 2 2S -0.06802 -0.02262 0.08861 -0.27997 0.05654 3 2PX -0.02208 -0.09233 0.06297 -0.10911 0.04369 4 2PY 0.21513 -0.01423 0.01758 -0.00010 -0.13999 5 2PZ -0.00010 0.11528 -0.06974 -0.02113 0.00726 6 3S -0.34013 0.08560 -0.25393 0.78349 0.00524 7 3PX -0.11927 0.01361 0.01073 0.28538 -0.02354 8 3PY 0.57937 0.02984 0.00605 0.25580 0.18704 9 3PZ -0.38859 0.08162 -0.28858 0.08705 0.06562 10 4XX -0.01523 0.02766 -0.10349 0.00995 0.03499 11 4YY -0.05889 0.03365 0.07677 0.02863 -0.23760 12 4ZZ 0.08193 -0.03765 -0.01140 0.00465 0.24218 13 4XY 0.24152 -0.14077 0.06241 0.11385 -0.13540 14 4XZ -0.11518 0.08119 -0.17369 0.03567 -0.04641 15 4YZ -0.10664 0.32076 -0.29396 0.03441 0.11944 16 2 C 1S -0.00689 0.00068 -0.00367 0.03408 0.00107 17 2S -0.12273 -0.05053 -0.03603 0.51659 0.26719 18 2PX -0.02199 -0.00833 0.01676 -0.02767 0.01679 19 2PY 0.07388 -0.02295 -0.07913 -0.13136 -0.09254 20 2PZ -0.01202 -0.03459 0.09702 -0.04075 0.05911 21 3S 0.37255 -0.19406 0.29562 -1.65178 -0.42938 22 3PX 0.07929 0.02813 -0.11685 0.03681 -0.05237 23 3PY -0.10594 0.38734 -0.24220 -0.20803 0.16668 24 3PZ 0.15708 -0.23033 -0.29331 0.07702 -0.09654 25 4XX 0.01853 -0.15271 0.04378 0.08349 -0.01351 26 4YY 0.14057 -0.01474 -0.08322 -0.40766 0.04705 27 4ZZ -0.14419 0.12028 0.10777 0.26820 -0.00675 28 4XY -0.05834 -0.00313 0.18576 0.09320 0.06574 29 4XZ -0.02719 -0.17908 0.06274 -0.07132 0.10251 30 4YZ 0.01874 0.02800 0.23070 0.09942 0.08717 31 3 C 1S 0.00689 0.00069 -0.00366 -0.03407 0.00088 32 2S 0.12260 -0.05060 -0.03589 -0.51811 0.26431 33 2PX 0.02199 -0.00848 0.01684 0.02760 0.01692 34 2PY 0.07398 0.02274 0.07920 -0.13188 0.09180 35 2PZ 0.01187 -0.03458 0.09696 0.04041 0.05936 36 3S -0.37318 -0.19420 0.29539 1.65395 -0.42001 37 3PX -0.07932 0.02851 -0.11713 -0.03634 -0.05244 38 3PY -0.10731 -0.38700 0.24249 -0.20693 -0.16769 39 3PZ -0.15759 -0.22990 -0.29329 -0.07665 -0.09699 40 4XX -0.01901 -0.15284 0.04390 -0.08340 -0.01390 41 4YY -0.14068 -0.01436 -0.08336 0.40729 0.04930 42 4ZZ 0.14462 0.12004 0.10782 -0.26804 -0.00829 43 4XY -0.05832 0.00334 -0.18599 0.09342 -0.06526 44 4XZ 0.02668 -0.17929 0.06290 0.07065 0.10296 45 4YZ 0.01858 -0.02823 -0.23078 0.10005 -0.08656 46 4 C 1S 0.00195 0.00904 -0.00042 0.01890 -0.00032 47 2S 0.06778 -0.02333 0.08881 0.27944 0.05802 48 2PX 0.02181 -0.09252 0.06300 0.10893 0.04430 49 2PY 0.21514 0.01355 -0.01762 -0.00091 0.13999 50 2PZ 0.00050 0.11523 -0.06969 0.02108 0.00741 51 3S 0.34065 0.08664 -0.25531 -0.78330 0.00120 52 3PX 0.11918 0.01300 0.01150 -0.28537 -0.02518 53 3PY 0.57929 -0.03135 -0.00665 0.25687 -0.18553 54 3PZ 0.38913 0.08109 -0.28956 -0.08724 0.06513 55 4XX 0.01533 0.02766 -0.10352 -0.01013 0.03493 56 4YY 0.05901 0.03359 0.07663 -0.02724 -0.23774 57 4ZZ -0.08212 -0.03747 -0.01134 -0.00608 0.24212 58 4XY 0.24206 0.13989 -0.06236 0.11311 0.13605 59 4XZ 0.11539 0.08091 -0.17380 -0.03546 -0.04664 60 4YZ -0.10769 -0.32045 0.29401 0.03492 -0.11931 61 5 H 1S -0.30587 0.28927 -0.29180 -0.17532 0.05243 62 2S -0.18586 -0.11143 0.03197 -0.08571 -0.04365 63 6 H 1S 0.30687 0.28826 -0.29201 0.17516 0.05339 64 2S 0.18554 -0.11195 0.03169 0.08596 -0.04319 65 7 C 1S -0.00167 -0.00992 0.00565 0.00070 -0.00325 66 2S 0.05029 -0.28358 -0.13727 0.03642 -0.01359 67 2PX 0.01322 0.01646 0.02078 -0.00777 -0.03719 68 2PY 0.06293 0.08969 0.09764 -0.19510 0.05715 69 2PZ -0.03487 0.03371 -0.00283 0.02762 0.01000 70 3S -0.19825 0.52831 0.04003 -0.06046 0.21572 71 3PX -0.09087 0.09370 -0.01453 0.20068 0.02541 72 3PY -0.13287 -0.10899 -0.09071 0.47238 -0.01499 73 3PZ 0.14741 -0.28840 0.10584 -0.43180 -0.00256 74 4XX -0.04555 -0.21384 0.06216 0.09621 -0.03086 75 4YY 0.00549 0.18715 0.21739 0.04610 0.08759 76 4ZZ 0.05687 -0.05055 -0.26786 -0.16828 -0.06809 77 4XY -0.04505 0.09931 0.00853 0.04633 -0.10072 78 4XZ 0.04282 -0.11132 0.00049 0.01523 -0.01826 79 4YZ 0.05716 -0.08709 0.07442 -0.17651 0.17969 80 8 H 1S -0.04331 0.07899 0.02857 0.20832 -0.13234 81 2S 0.01311 0.02467 -0.03729 0.00002 0.01463 82 9 C 1S 0.00164 -0.00993 0.00565 -0.00069 -0.00325 83 2S -0.05109 -0.28337 -0.13737 -0.03651 -0.01381 84 2PX -0.01319 0.01654 0.02078 0.00804 -0.03712 85 2PY 0.06264 -0.08977 -0.09757 -0.19487 -0.05827 86 2PZ 0.03496 0.03359 -0.00280 -0.02772 0.00982 87 3S 0.19960 0.52773 0.04010 0.05946 0.21597 88 3PX 0.09126 0.09338 -0.01441 -0.20095 0.02415 89 3PY -0.13229 0.10919 0.09058 0.47217 0.01758 90 3PZ -0.14836 -0.28794 0.10549 0.43190 0.00003 91 4XX 0.04491 -0.21394 0.06219 -0.09622 -0.03140 92 4YY -0.00497 0.18712 0.21741 -0.04626 0.08745 93 4ZZ -0.05698 -0.05039 -0.26793 0.16846 -0.06725 94 4XY -0.04533 -0.09927 -0.00869 0.04570 0.10094 95 4XZ -0.04311 -0.11128 0.00055 -0.01511 -0.01827 96 4YZ 0.05751 0.08704 -0.07428 -0.17555 -0.18062 97 10 H 1S 0.04368 0.07887 0.02867 -0.20754 -0.13353 98 2S -0.01298 0.02462 -0.03721 -0.00013 0.01456 99 11 H 1S 0.13155 -0.03215 0.14792 -0.55419 -0.00345 100 2S -0.04613 -0.14996 0.05677 -0.11554 -0.02125 101 12 H 1S -0.13167 -0.03195 0.14768 0.55436 -0.00041 102 2S 0.04557 -0.15019 0.05673 0.11573 -0.02065 103 13 C 1S -0.00278 0.02386 0.02061 -0.00047 -0.00896 104 2S 0.04868 -0.16095 -0.09681 0.02454 -0.04203 105 2PX -0.04451 0.03758 0.00137 0.02435 0.00024 106 2PY 0.02883 -0.10552 -0.08805 -0.11229 -0.03891 107 2PZ 0.01591 0.00910 0.00750 0.02540 0.02977 108 3S 0.04122 -0.15466 -0.25194 -0.14516 0.21344 109 3PX 0.31792 -0.04879 0.27389 -0.24401 0.00450 110 3PY -0.04585 0.28952 0.12838 0.58870 0.00772 111 3PZ 0.16353 0.12685 0.10538 -0.25034 0.03749 112 4XX 0.01788 -0.18397 -0.13971 -0.01146 0.01528 113 4YY 0.02160 0.29136 0.29821 -0.02043 0.00654 114 4ZZ -0.04947 -0.09703 -0.13197 0.05067 -0.02350 115 4XY 0.13262 -0.06380 -0.10146 -0.23493 -0.09032 116 4XZ 0.07574 -0.17960 0.04134 -0.11292 0.11821 117 4YZ -0.00162 -0.14283 -0.21556 0.17681 0.00994 118 14 H 1S -0.07049 0.14636 -0.02366 0.07583 -0.11017 119 2S -0.11787 0.00959 -0.08318 0.23744 0.00334 120 15 H 1S 0.06535 0.23204 0.24549 -0.08341 -0.03555 121 2S 0.02742 0.02898 0.01329 0.05766 -0.00034 122 16 C 1S 0.00285 0.02387 0.02059 0.00054 -0.00895 123 2S -0.04927 -0.16041 -0.09731 -0.02443 -0.04221 124 2PX 0.04463 0.03740 0.00151 -0.02431 0.00009 125 2PY 0.02920 0.10549 0.08807 -0.11243 0.03826 126 2PZ -0.01587 0.00928 0.00750 -0.02562 0.02963 127 3S -0.04143 -0.15581 -0.25065 0.14378 0.21447 128 3PX -0.31812 -0.04785 0.27306 0.24381 0.00588 129 3PY -0.04675 -0.28933 -0.12898 0.58854 -0.00447 130 3PZ -0.16309 0.12662 0.10519 0.25036 0.03902 131 4XX -0.01844 -0.18393 -0.13975 0.01124 0.01530 132 4YY -0.02066 0.29134 0.29807 0.02048 0.00669 133 4ZZ 0.04912 -0.09707 -0.13175 -0.05048 -0.02378 134 4XY 0.13294 0.06351 0.10149 -0.23559 0.08895 135 4XZ -0.07628 -0.17932 0.04117 0.11207 0.11884 136 4YZ -0.00127 0.14292 0.21580 0.17701 -0.00894 137 17 H 1S 0.07090 0.14628 -0.02359 -0.07505 -0.11061 138 2S 0.11789 0.00944 -0.08294 -0.23745 0.00198 139 18 H 1S -0.06465 0.23218 0.24532 0.08375 -0.03505 140 2S -0.02729 0.02895 0.01317 -0.05768 -0.00068 141 19 C 1S 0.00000 -0.00268 0.01002 0.00005 -0.01278 142 2S 0.00009 0.03844 0.06320 0.00018 -0.03930 143 2PX -0.00005 -0.02463 -0.01168 -0.00020 0.06460 144 2PY 0.09358 -0.00013 -0.00002 -0.08855 -0.00026 145 2PZ 0.00001 0.01393 0.01093 -0.00024 0.09069 146 3S -0.00040 -0.16641 -0.44845 -0.00149 0.36482 147 3PX 0.00005 0.06104 -0.28255 -0.00111 0.38006 148 3PY 0.20596 -0.00031 0.00000 0.06792 0.00017 149 3PZ -0.00014 -0.11066 -0.10880 -0.00242 0.89923 150 4XX 0.00040 0.25391 -0.15193 0.00047 -0.17990 151 4YY -0.00042 -0.26768 0.14215 0.00031 -0.08438 152 4ZZ 0.00002 0.01556 -0.00114 -0.00086 0.29423 153 4XY 0.06665 -0.00013 0.00006 0.18834 0.00055 154 4XZ -0.00015 -0.10404 0.10426 0.00078 -0.29797 155 4YZ -0.03559 0.00003 0.00002 -0.06416 -0.00023 156 20 H 1S 0.00001 -0.00880 0.10223 0.00157 -0.54670 157 2S 0.00014 0.08900 0.07120 0.00073 -0.25230 158 21 H 1S -0.00010 -0.06173 0.01091 -0.00093 0.37921 159 2S 0.00007 0.03691 -0.07692 -0.00052 0.20253 160 22 O 1S 0.01320 0.00773 -0.01628 0.01390 0.01133 161 2S -0.01155 0.00645 -0.19172 -0.01408 -0.00661 162 2PX -0.03048 -0.01868 -0.01146 0.07734 -0.05587 163 2PY 0.18866 0.00357 0.01988 0.12006 0.02916 164 2PZ -0.06685 0.03462 -0.05050 -0.06800 0.19129 165 3S -0.17844 -0.11970 0.70853 -0.23175 -0.20636 166 3PX 0.12915 -0.18149 0.17106 -0.19966 -0.04843 167 3PY -0.25003 -0.00770 -0.20196 -0.15554 0.02077 168 3PZ 0.13399 0.05626 0.06284 0.13310 -0.42151 169 4XX -0.14424 -0.04562 -0.00559 -0.04884 0.08440 170 4YY 0.43052 0.00256 -0.05026 0.20198 -0.01597 171 4ZZ -0.21861 0.07916 -0.07604 -0.09308 -0.04082 172 4XY -0.32689 -0.04735 -0.00945 -0.02972 0.05395 173 4XZ 0.18693 0.00853 0.01105 0.04217 0.07512 174 4YZ 0.00795 0.00915 -0.06383 -0.00203 0.37979 175 23 O 1S -0.01317 0.00780 -0.01630 -0.01396 0.01125 176 2S 0.01158 0.00672 -0.19198 0.01385 -0.00653 177 2PX 0.03039 -0.01868 -0.01154 -0.07706 -0.05633 178 2PY 0.18863 -0.00420 -0.01989 0.12017 -0.02851 179 2PZ 0.06701 0.03436 -0.05046 0.06697 0.19169 180 3S 0.17788 -0.12142 0.70966 0.23339 -0.20512 181 3PX -0.12984 -0.18153 0.17141 0.19985 -0.04733 182 3PY -0.25002 0.00838 0.20216 -0.15524 -0.02161 183 3PZ -0.13379 0.05691 0.06268 -0.13076 -0.42226 184 4XX 0.14404 -0.04601 -0.00572 0.04837 0.08469 185 4YY -0.43053 0.00414 -0.05031 -0.20197 -0.01702 186 4ZZ 0.21895 0.07839 -0.07601 0.09328 -0.04040 187 4XY -0.32670 0.04838 0.00957 -0.02950 -0.05412 188 4XZ -0.18701 0.00909 0.01111 -0.04261 0.07486 189 4YZ 0.00785 -0.00919 0.06382 0.00003 -0.37976 141 142 143 144 145 V V V V V Eigenvalues -- 1.98887 2.01315 2.01546 2.02324 2.05925 1 1 C 1S -0.00012 -0.00263 -0.00344 0.00579 0.00039 2 2S 0.11763 0.10993 0.20747 0.31617 0.13613 3 2PX -0.05786 -0.21836 -0.00426 -0.01580 0.01613 4 2PY -0.07311 0.00668 -0.00993 -0.11374 -0.21800 5 2PZ 0.01384 0.05428 0.08235 0.00521 -0.01426 6 3S 0.26953 0.47801 -0.86036 -0.16451 0.05030 7 3PX -0.32168 0.42560 0.55269 0.05408 -0.10748 8 3PY -0.12673 0.40147 0.39823 0.35913 0.23114 9 3PZ 0.56329 -0.14352 -0.93260 -0.26999 0.14123 10 4XX -0.09350 -0.12278 -0.06492 -0.10433 0.35819 11 4YY 0.08766 0.03054 0.03761 -0.12141 -0.43306 12 4ZZ 0.06305 0.13808 -0.04017 0.21569 0.13678 13 4XY -0.06789 0.09590 0.02825 0.01438 -0.02748 14 4XZ 0.14717 0.36572 -0.15841 -0.07754 -0.04095 15 4YZ 0.03988 -0.18821 0.08452 -0.14983 0.06888 16 2 C 1S -0.00060 0.01473 -0.00637 0.00004 0.00458 17 2S -0.18443 0.45853 0.19364 -0.51440 0.22266 18 2PX -0.04820 -0.06355 0.13162 0.00143 -0.08225 19 2PY 0.06255 -0.08354 -0.04471 0.17148 -0.04172 20 2PZ 0.07029 0.05218 -0.12467 -0.05540 0.09125 21 3S 0.44595 -1.02026 -0.65471 0.77377 -0.39405 22 3PX 0.18178 0.21254 -0.51843 -0.00073 0.05697 23 3PY -0.10492 0.38944 0.61825 -0.63505 0.20542 24 3PZ 0.04641 0.00706 0.13055 0.17990 -0.02629 25 4XX 0.04965 0.01172 -0.16404 0.04108 -0.02364 26 4YY 0.07471 0.08642 0.13787 -0.07779 0.10053 27 4ZZ -0.09547 -0.10925 0.00860 0.04611 -0.08257 28 4XY -0.17708 -0.05854 0.26645 0.04157 0.04003 29 4XZ -0.08096 -0.05897 0.16326 -0.13471 -0.05195 30 4YZ 0.01984 0.03164 -0.12941 -0.06107 0.09228 31 3 C 1S 0.00060 0.01474 0.00631 0.00007 0.00461 32 2S 0.18430 0.45831 -0.19277 -0.51523 0.22306 33 2PX 0.04822 -0.06386 -0.13137 0.00095 -0.08245 34 2PY 0.06252 0.08343 -0.04421 -0.17166 0.04157 35 2PZ -0.07034 0.05241 0.12476 -0.05491 0.09124 36 3S -0.44590 -1.01920 0.65481 0.77667 -0.39562 37 3PX -0.18190 0.21377 0.51757 0.00123 0.05765 38 3PY -0.10517 -0.38831 0.61712 0.63762 -0.20571 39 3PZ -0.04632 0.00668 -0.13117 0.17937 -0.02589 40 4XX -0.04961 0.01187 0.16378 0.04176 -0.02386 41 4YY -0.07478 0.08623 -0.13770 -0.07839 0.10070 42 4ZZ 0.09548 -0.10925 -0.00849 0.04610 -0.08264 43 4XY -0.17706 0.05906 0.26655 -0.04043 -0.03972 44 4XZ 0.08095 -0.05930 -0.16240 -0.13538 -0.05230 45 4YZ 0.01991 -0.03166 -0.12970 0.06046 -0.09190 46 4 C 1S 0.00013 -0.00262 0.00344 0.00582 0.00035 47 2S -0.11772 0.10924 -0.20876 0.31552 0.13504 48 2PX 0.05791 -0.21833 0.00478 -0.01573 0.01602 49 2PY -0.07316 -0.00672 -0.01050 0.11365 0.21799 50 2PZ -0.01382 0.05405 -0.08244 0.00491 -0.01440 51 3S -0.26986 0.48044 0.85951 -0.16205 0.05474 52 3PX 0.32160 0.42444 -0.55372 0.05211 -0.10809 53 3PY -0.12625 -0.40019 0.40050 -0.35761 -0.22972 54 3PZ -0.56315 -0.14123 0.93369 -0.26658 0.14332 55 4XX 0.09360 -0.12247 0.06530 -0.10409 0.35846 56 4YY -0.08764 0.03034 -0.03687 -0.12166 -0.43309 57 4ZZ -0.06318 0.13814 0.03892 0.21596 0.13672 58 4XY -0.06779 -0.09591 0.02848 -0.01422 0.02724 59 4XZ -0.14713 0.36606 0.15797 -0.07687 -0.04063 60 4YZ 0.03957 0.18835 0.08365 0.15016 -0.06904 61 5 H 1S 0.15514 -0.26021 -0.15135 -0.24638 0.08947 62 2S 0.16010 -0.21266 -0.29999 -0.08181 -0.01870 63 6 H 1S -0.15476 -0.25977 0.15275 -0.24576 0.08966 64 2S -0.16001 -0.21188 0.30080 -0.08061 -0.01820 65 7 C 1S 0.00521 -0.00914 -0.01021 0.01046 0.00450 66 2S 0.16806 -0.05635 -0.45336 0.05648 0.13638 67 2PX 0.02962 0.00729 -0.03164 0.05738 0.02365 68 2PY 0.01965 0.04955 0.08779 -0.13742 -0.01501 69 2PZ -0.06788 0.00329 0.12957 -0.01346 -0.02536 70 3S -0.57493 0.51324 1.61082 -0.49666 0.02089 71 3PX -0.16706 -0.06216 0.23861 -0.05908 -0.04210 72 3PY 0.11704 0.02253 -0.72185 0.12620 0.02148 73 3PZ 0.43391 -0.10721 -0.72395 0.10992 0.06459 74 4XX -0.01749 -0.04510 -0.01165 0.14836 0.13741 75 4YY 0.03038 0.03390 -0.09920 -0.15878 -0.07019 76 4ZZ 0.00109 0.00297 0.12501 0.04474 -0.03682 77 4XY -0.07736 -0.07123 0.07068 0.17794 -0.00412 78 4XZ 0.00843 -0.01097 -0.03021 0.10597 -0.00933 79 4YZ 0.00842 0.22082 0.09763 -0.31555 0.15624 80 8 H 1S -0.04975 -0.17190 -0.03604 0.27124 -0.08780 81 2S -0.11058 -0.01376 0.22771 -0.09377 0.00326 82 9 C 1S -0.00521 -0.00912 0.01019 0.01050 0.00451 83 2S -0.16796 -0.05565 0.45307 0.05835 0.13626 84 2PX -0.02964 0.00734 0.03135 0.05746 0.02360 85 2PY 0.01966 -0.04941 0.08734 0.13779 0.01498 86 2PZ 0.06786 0.00313 -0.12943 -0.01396 -0.02523 87 3S 0.57478 0.51043 -1.61018 -0.50331 0.02128 88 3PX 0.16711 -0.06264 -0.23803 -0.06007 -0.04209 89 3PY 0.11723 -0.02397 -0.72141 -0.12928 -0.02159 90 3PZ -0.43397 -0.10587 0.72369 0.11293 0.06447 91 4XX 0.01750 -0.04511 0.01108 0.14849 0.13728 92 4YY -0.03055 0.03415 0.09991 -0.15861 -0.07019 93 4ZZ -0.00095 0.00268 -0.12526 0.04437 -0.03674 94 4XY -0.07738 0.07132 0.07126 -0.17758 0.00428 95 4XZ -0.00845 -0.01096 0.02980 0.10595 -0.00957 96 4YZ 0.00853 -0.22060 0.09689 0.31591 -0.15620 97 10 H 1S 0.04983 -0.17192 0.03533 0.27135 -0.08798 98 2S 0.11064 -0.01421 -0.22733 -0.09472 0.00326 99 11 H 1S 0.10070 -0.03007 0.15725 0.11928 -0.04992 100 2S -0.03327 -0.01631 0.14271 0.11926 -0.03534 101 12 H 1S -0.10082 -0.03033 -0.15759 0.11865 -0.04984 102 2S 0.03320 -0.01661 -0.14308 0.11865 -0.03553 103 13 C 1S 0.00108 0.00142 0.01902 0.01322 -0.00754 104 2S 0.28239 -0.11396 -0.29312 -0.03696 -0.18249 105 2PX -0.10850 -0.05567 0.18727 0.06136 0.01917 106 2PY 0.01492 -0.06360 0.02676 0.03857 -0.05949 107 2PZ 0.04213 -0.01774 -0.10354 -0.02987 -0.00694 108 3S -0.41122 0.30527 -0.33006 -0.27676 0.28814 109 3PX 0.47159 -0.10171 -0.56344 0.00178 -0.15092 110 3PY -0.23152 0.07737 -0.01826 -0.06380 0.08672 111 3PZ 0.19382 0.08517 -0.35642 -0.03738 0.13930 112 4XX -0.00099 -0.11604 -0.02651 0.07238 0.02108 113 4YY 0.04587 0.12608 -0.08945 0.02588 0.04513 114 4ZZ -0.07362 -0.01274 0.14682 -0.06907 -0.07483 115 4XY 0.10738 0.04976 -0.12052 0.09291 0.00899 116 4XZ 0.13500 -0.10830 -0.22144 -0.12235 -0.09121 117 4YZ 0.04303 0.10012 -0.22036 -0.13456 -0.02465 118 14 H 1S -0.07554 0.12395 0.18198 0.04307 0.00654 119 2S -0.14402 -0.06763 0.17560 0.03288 0.00149 120 15 H 1S 0.07763 -0.02725 -0.01549 0.12868 0.04156 121 2S 0.10548 -0.02574 -0.16147 -0.00563 0.01910 122 16 C 1S -0.00110 0.00139 -0.01906 0.01313 -0.00752 123 2S -0.28236 -0.11343 0.29373 -0.03585 -0.18211 124 2PX 0.10853 -0.05600 -0.18745 0.06063 0.01908 125 2PY 0.01491 0.06365 0.02666 -0.03845 0.05953 126 2PZ -0.04209 -0.01757 0.10369 -0.02945 -0.00693 127 3S 0.41140 0.30569 0.33007 -0.27503 0.28673 128 3PX -0.47163 -0.10065 0.56389 0.00387 -0.15003 129 3PY -0.23146 -0.07732 -0.01830 0.06371 -0.08651 130 3PZ -0.19392 0.08591 0.35616 -0.03596 0.13952 131 4XX 0.00114 -0.11593 0.02631 0.07254 0.02109 132 4YY -0.04607 0.12626 0.08922 0.02614 0.04509 133 4ZZ 0.07367 -0.01307 -0.14649 -0.06960 -0.07482 134 4XY 0.10751 -0.04991 -0.12012 -0.09336 -0.00887 135 4XZ -0.13500 -0.10795 0.22246 -0.12146 -0.09100 136 4YZ 0.04292 -0.10043 -0.22058 0.13367 0.02459 137 17 H 1S 0.07544 0.12360 -0.18243 0.04234 0.00639 138 2S 0.14408 -0.06796 -0.17561 0.03218 0.00137 139 18 H 1S -0.07768 -0.02719 0.01493 0.12867 0.04169 140 2S -0.10547 -0.02538 0.16150 -0.00501 0.01932 141 19 C 1S 0.00002 -0.03845 0.00012 -0.03336 -0.02134 142 2S 0.00000 -0.27278 0.00061 -0.17214 0.06540 143 2PX -0.00005 0.05855 -0.00022 0.05631 0.11813 144 2PY -0.28702 -0.00027 -0.18103 -0.00042 -0.00013 145 2PZ -0.00002 0.04161 -0.00004 0.00955 -0.13653 146 3S -0.00036 1.26574 -0.00380 1.06570 0.80288 147 3PX 0.00011 0.21508 -0.00051 0.16382 -0.28787 148 3PY 0.17170 0.00017 0.08599 0.00017 0.00007 149 3PZ 0.00013 -0.43146 0.00001 0.27473 -0.56966 150 4XX 0.00005 0.11751 0.00012 -0.10953 0.06190 151 4YY 0.00013 -0.22046 0.00063 -0.20028 0.03680 152 4ZZ -0.00016 0.10205 -0.00086 0.36443 -0.07720 153 4XY 0.59535 0.00048 0.32203 0.00076 0.00010 154 4XZ -0.00006 -0.01910 -0.00021 0.07398 0.43830 155 4YZ -0.23798 -0.00031 -0.14658 -0.00039 -0.00027 156 20 H 1S 0.00009 -0.14086 0.00100 -0.42754 0.21715 157 2S -0.00001 0.04186 0.00025 -0.14296 0.01801 158 21 H 1S 0.00013 -0.22458 0.00060 -0.12321 -0.51859 159 2S 0.00011 -0.19379 0.00024 0.00310 -0.20156 160 22 O 1S 0.02358 -0.00460 -0.00010 -0.00233 0.02092 161 2S -0.04094 0.48989 -0.33290 0.22863 0.15421 162 2PX 0.22160 0.13709 0.07825 -0.06067 -0.18409 163 2PY 0.16827 -0.09215 0.17448 -0.04698 -0.01807 164 2PZ -0.10047 -0.13858 0.00946 0.03973 0.00369 165 3S -0.44181 -0.92112 0.90336 -0.41719 -0.64721 166 3PX -0.39430 -0.09931 0.04945 0.16844 0.32971 167 3PY -0.06762 0.19151 -0.30043 0.08209 0.22328 168 3PZ 0.17553 0.18673 -0.09265 -0.13924 0.14579 169 4XX 0.02035 0.00878 -0.06583 0.02136 -0.03543 170 4YY 0.08978 0.17744 0.00797 0.08594 0.05408 171 4ZZ -0.07284 -0.00102 -0.09455 -0.03913 0.08673 172 4XY 0.25580 -0.04651 0.05318 -0.07969 -0.16895 173 4XZ -0.08364 0.17493 -0.04023 0.09843 -0.10855 174 4YZ -0.06874 0.01639 -0.04370 0.16712 -0.14130 175 23 O 1S -0.02357 -0.00460 0.00010 -0.00235 0.02094 176 2S 0.04063 0.49081 0.33082 0.22989 0.15500 177 2PX -0.22159 0.13686 -0.07816 -0.06109 -0.18407 178 2PY 0.16819 0.09268 0.17408 0.04776 0.01829 179 2PZ 0.10058 -0.13849 -0.00935 0.03974 0.00375 180 3S 0.44236 -0.92339 -0.89903 -0.42028 -0.64959 181 3PX 0.39421 -0.09942 -0.05006 0.16855 0.32918 182 3PY -0.06752 -0.19237 -0.29944 -0.08329 -0.22387 183 3PZ -0.17573 0.18671 0.09279 -0.13904 0.14580 184 4XX -0.02038 0.00895 0.06575 0.02159 -0.03531 185 4YY -0.08983 0.17737 -0.00869 0.08583 0.05421 186 4ZZ 0.07286 -0.00073 0.09461 -0.03871 0.08683 187 4XY 0.25566 0.04664 0.05271 0.07995 0.16898 188 4XZ 0.08360 0.17492 0.03959 0.09868 -0.10853 189 4YZ -0.06876 -0.01657 -0.04303 -0.16729 0.14104 146 147 148 149 150 V V V V V Eigenvalues -- 2.07781 2.09879 2.11356 2.18124 2.18373 1 1 C 1S 0.00573 -0.02897 0.00775 0.02864 0.02954 2 2S 0.00806 -0.76563 -0.02386 0.45917 0.64201 3 2PX 0.09137 -0.11861 -0.03415 -0.15815 -0.04773 4 2PY 0.00966 -0.02306 0.03315 0.03187 -0.21262 5 2PZ -0.02832 -0.09455 -0.00287 0.19444 0.08659 6 3S -0.24502 2.89600 -0.16229 -1.89471 -0.67406 7 3PX -0.25305 -0.01942 0.13968 0.99546 0.26019 8 3PY -0.14735 -0.70026 -0.10286 1.06000 0.45033 9 3PZ 0.13958 1.03934 -0.05101 -1.16500 -0.54849 10 4XX 0.00988 0.16378 0.00845 -0.06280 0.16213 11 4YY 0.01751 0.00163 0.04622 0.00412 -0.24319 12 4ZZ -0.03178 -0.03673 -0.02890 0.09695 0.08498 13 4XY -0.06280 0.14651 -0.05336 -0.18424 -0.08460 14 4XZ -0.01752 0.17511 0.13922 0.41931 0.15026 15 4YZ 0.10738 0.08400 -0.01964 -0.15708 -0.10945 16 2 C 1S -0.01117 0.02609 0.00402 -0.00981 -0.00960 17 2S -0.18279 0.37289 -0.02280 -0.02619 -0.20601 18 2PX -0.08820 -0.08533 -0.05799 0.05872 0.05245 19 2PY -0.02335 0.05575 0.03388 -0.01845 0.04097 20 2PZ 0.17743 -0.06362 0.09839 -0.07578 -0.08115 21 3S 0.91958 -1.46085 -0.03050 0.20682 0.36748 22 3PX 0.21588 0.33222 -0.21347 -0.09862 -0.12316 23 3PY -0.52756 0.37206 0.22150 0.00048 -0.18600 24 3PZ 0.11648 0.31027 -0.10693 0.15493 0.08833 25 4XX 0.35873 -0.22564 -0.07102 -0.01170 -0.09778 26 4YY -0.18734 0.14149 0.13513 0.02307 0.01689 27 4ZZ -0.09868 0.00964 -0.08615 -0.01845 0.09484 28 4XY -0.17911 -0.11050 0.08060 0.05683 0.13062 29 4XZ -0.04917 -0.24315 -0.06891 -0.04759 0.00439 30 4YZ -0.06599 -0.28364 0.07422 -0.05195 0.06137 31 3 C 1S -0.01125 -0.02600 0.00400 0.00987 -0.00955 32 2S -0.18386 -0.37159 -0.02303 0.02729 -0.20628 33 2PX -0.08790 0.08550 -0.05787 -0.05908 0.05207 34 2PY 0.02348 0.05577 -0.03379 -0.01825 -0.04116 35 2PZ 0.17755 0.06305 0.09846 0.07638 -0.08062 36 3S 0.92404 1.45578 -0.02927 -0.20866 0.36758 37 3PX 0.21497 -0.33218 -0.21384 0.09927 -0.12237 38 3PY 0.52916 0.37021 -0.22160 -0.00056 0.18696 39 3PZ 0.11598 -0.31023 -0.10756 -0.15545 0.08761 40 4XX 0.35943 0.22478 -0.07073 0.01243 -0.09755 41 4YY -0.18793 -0.14090 0.13507 -0.02318 0.01660 42 4ZZ -0.09860 -0.00956 -0.08626 0.01780 0.09497 43 4XY 0.17900 -0.11085 -0.08081 0.05769 -0.13017 44 4XZ -0.04855 0.24320 -0.06856 0.04757 0.00471 45 4YZ 0.06523 -0.28379 -0.07468 -0.05154 -0.06162 46 4 C 1S 0.00581 0.02891 0.00780 -0.02882 0.02936 47 2S 0.01022 0.76548 -0.02266 -0.46320 0.63917 48 2PX 0.09161 0.11829 -0.03406 0.15851 -0.04665 49 2PY -0.00969 -0.02272 -0.03319 0.03055 0.21282 50 2PZ -0.02803 0.09466 -0.00267 -0.19502 0.08537 51 3S -0.25344 -2.89375 -0.16645 1.89872 -0.66247 52 3PX -0.25259 0.02000 0.13992 -0.99698 0.25373 53 3PY 0.14502 -0.70135 0.10176 1.06271 -0.44359 54 3PZ 0.13638 -1.03933 -0.05236 1.16864 -0.54110 55 4XX 0.00941 -0.16325 0.00818 0.06155 0.16250 56 4YY 0.01758 -0.00239 0.04620 -0.00248 -0.24326 57 4ZZ -0.03170 0.03705 -0.02873 -0.09739 0.08437 58 4XY 0.06315 0.14620 0.05361 -0.18473 0.08346 59 4XZ -0.01786 -0.17500 0.13933 -0.42033 0.14739 60 4YZ -0.10716 0.08402 0.01983 -0.15768 0.10840 61 5 H 1S 0.16218 0.01969 0.03465 -0.15621 -0.06350 62 2S 0.11935 0.14044 0.01721 -0.49004 -0.22562 63 6 H 1S 0.16204 -0.02006 0.03468 0.15650 -0.06249 64 2S 0.11883 -0.14109 0.01697 0.49160 -0.22242 65 7 C 1S 0.02663 -0.00202 0.00623 -0.01258 -0.00528 66 2S 0.33935 -0.27293 0.33464 -0.21340 -0.22786 67 2PX 0.00509 -0.02688 0.01679 -0.00065 0.01295 68 2PY -0.08330 0.04668 -0.14016 0.00315 0.03799 69 2PZ -0.04508 0.14366 -0.03897 0.06353 0.04029 70 3S -0.86817 0.87842 -0.15084 0.61081 -0.03868 71 3PX -0.17058 0.03746 0.03064 0.03763 0.03234 72 3PY 0.02452 -0.07573 0.18910 -0.36574 -0.16488 73 3PZ 0.54164 -0.35571 0.12225 -0.18025 -0.16706 74 4XX 0.23700 -0.08469 0.23575 -0.01518 -0.00662 75 4YY -0.02896 -0.10262 -0.29352 -0.02185 0.03576 76 4ZZ -0.17599 0.13792 0.10175 0.02603 -0.01710 77 4XY 0.00478 -0.06094 0.03396 -0.08909 0.07627 78 4XZ 0.20449 -0.23188 -0.11755 -0.01947 0.08763 79 4YZ 0.11672 -0.04118 0.09895 -0.01370 -0.15296 80 8 H 1S 0.05660 -0.15361 -0.10705 -0.02184 0.17802 81 2S -0.12333 0.05430 -0.00379 0.06330 0.03124 82 9 C 1S 0.02664 0.00192 0.00623 0.01262 -0.00519 83 2S 0.34010 0.27154 0.33498 0.21506 -0.22633 84 2PX 0.00516 0.02688 0.01679 0.00056 0.01296 85 2PY 0.08351 0.04624 0.14024 0.00349 -0.03799 86 2PZ -0.04540 -0.14351 -0.03920 -0.06380 0.03990 87 3S -0.87121 -0.87488 -0.15108 -0.61092 -0.04434 88 3PX -0.17080 -0.03704 0.03077 -0.03775 0.03162 89 3PY -0.02510 -0.07564 -0.18898 -0.36690 0.16207 90 3PZ 0.54272 0.35372 0.12243 0.18142 -0.16508 91 4XX 0.23719 0.08367 0.23595 0.01538 -0.00659 92 4YY -0.02864 0.10308 -0.29330 0.02144 0.03576 93 4ZZ -0.17641 -0.13754 0.10143 -0.02587 -0.01710 94 4XY -0.00484 -0.06096 -0.03381 -0.08860 -0.07694 95 4XZ 0.20529 0.23128 -0.11726 0.01887 0.08775 96 4YZ -0.11662 -0.04081 -0.09917 -0.01472 0.15287 97 10 H 1S 0.05712 0.15334 -0.10686 0.02065 0.17809 98 2S -0.12353 -0.05391 -0.00381 -0.06352 0.03062 99 11 H 1S 0.11471 0.05360 -0.14769 0.02680 0.01524 100 2S 0.15971 -0.08843 -0.08760 0.03784 0.01552 101 12 H 1S 0.11432 -0.05366 -0.14766 -0.02691 0.01495 102 2S 0.15986 0.08810 -0.08735 -0.03798 0.01504 103 13 C 1S 0.02152 0.01301 -0.00923 -0.01409 0.00376 104 2S -0.34247 0.04330 -0.06425 -0.29393 0.12511 105 2PX 0.08353 0.04450 -0.00266 0.05946 -0.01181 106 2PY -0.08861 -0.04299 -0.01196 -0.01033 0.03247 107 2PZ -0.11470 -0.02498 0.03433 -0.01130 0.00192 108 3S -0.23281 -0.72735 0.22031 0.72417 -0.16082 109 3PX -0.28076 0.20111 0.15622 -0.30227 0.01828 110 3PY 0.19476 -0.09857 0.03550 0.25827 -0.08941 111 3PZ -0.14622 -0.12906 0.42358 0.00559 -0.19039 112 4XX -0.08178 -0.03372 0.28313 0.01448 -0.23820 113 4YY 0.25266 -0.07691 -0.02922 -0.03482 -0.02220 114 4ZZ -0.09731 0.12719 -0.28105 0.05312 0.25431 115 4XY 0.27440 -0.19884 -0.16403 -0.08718 0.06584 116 4XZ -0.16637 0.11219 -0.19492 -0.05908 0.09780 117 4YZ 0.15357 -0.08851 -0.29415 -0.08373 0.05511 118 14 H 1S 0.31296 -0.06356 -0.25216 -0.03141 0.12819 119 2S 0.07931 0.07988 -0.08660 0.07603 0.01764 120 15 H 1S -0.03985 -0.01044 0.38509 -0.04739 -0.18772 121 2S -0.01013 0.01247 0.04934 -0.05442 -0.01503 122 16 C 1S 0.02146 -0.01307 -0.00924 0.01407 0.00384 123 2S -0.34293 -0.04261 -0.06426 0.29305 0.12701 124 2PX 0.08340 -0.04477 -0.00270 -0.05937 -0.01225 125 2PY 0.08858 -0.04316 0.01185 -0.01012 -0.03251 126 2PZ -0.11458 0.02522 0.03433 0.01127 0.00204 127 3S -0.22936 0.72857 0.22083 -0.72318 -0.16466 128 3PX -0.28130 -0.20100 0.15587 0.30220 0.02019 129 3PY -0.19564 -0.09817 -0.03561 0.25769 0.09090 130 3PZ -0.14575 0.12910 0.42392 -0.00407 -0.19035 131 4XX -0.08160 0.03356 0.28324 -0.01279 -0.23842 132 4YY 0.25290 0.07639 -0.02923 0.03505 -0.02194 133 4ZZ -0.09776 -0.12673 -0.28119 -0.05498 0.25406 134 4XY -0.27487 -0.19837 0.16372 -0.08675 -0.06631 135 4XZ -0.16680 -0.11181 -0.19495 0.05828 0.09812 136 4YZ -0.15369 -0.08848 0.29403 -0.08318 -0.05568 137 17 H 1S 0.31304 0.06322 -0.25203 0.03052 0.12834 138 2S 0.07905 -0.08004 -0.08672 -0.07618 0.01717 139 18 H 1S -0.03987 0.01004 0.38516 0.04884 -0.18749 140 2S -0.01014 -0.01251 0.04943 0.05451 -0.01472 141 19 C 1S 0.01864 -0.00005 0.00406 0.00011 -0.03079 142 2S 0.03151 0.00018 -0.22077 0.00134 -0.43031 143 2PX -0.05176 0.00025 -0.08211 -0.00004 0.00014 144 2PY 0.00007 0.03416 0.00002 0.05470 0.00020 145 2PZ 0.01723 -0.00012 0.03870 0.00000 0.00803 146 3S -0.51366 0.00136 0.03364 -0.00375 1.07734 147 3PX 0.07719 -0.00063 0.42119 -0.00205 0.65765 148 3PY -0.00013 -0.09434 -0.00007 0.02359 0.00008 149 3PZ 0.25661 -0.00097 0.06376 0.00147 -0.43044 150 4XX -0.00235 -0.00002 0.11626 -0.00117 0.36752 151 4YY 0.11652 -0.00034 0.18310 -0.00078 0.27665 152 4ZZ -0.11501 0.00036 -0.30141 0.00197 -0.64635 153 4XY 0.00002 0.02024 0.00002 -0.21563 -0.00076 154 4XZ -0.14192 0.00065 -0.25576 0.00054 -0.20971 155 4YZ 0.00036 0.23786 0.00028 -0.44907 -0.00130 156 20 H 1S 0.04591 0.00000 0.11319 -0.00098 0.31254 157 2S -0.04620 0.00016 -0.02946 0.00007 -0.02114 158 21 H 1S 0.22744 -0.00088 0.24597 -0.00002 0.05394 159 2S 0.11549 -0.00044 0.09598 0.00024 -0.06352 160 22 O 1S 0.00553 0.00817 0.00315 -0.02043 0.01563 161 2S -0.23049 0.33300 -0.12504 0.13958 -0.12973 162 2PX -0.02411 0.08173 0.09784 0.11823 0.04734 163 2PY 0.04978 -0.03874 0.07314 -0.09875 0.11742 164 2PZ 0.01674 0.01071 -0.01531 -0.13578 -0.04602 165 3S 0.32367 -1.10405 0.16843 0.60056 0.03808 166 3PX -0.00463 -0.45919 -0.08022 0.11390 0.23753 167 3PY -0.07750 0.17859 -0.05953 -0.03159 -0.03149 168 3PZ -0.03365 0.04683 -0.07426 0.14757 0.00039 169 4XX 0.09921 0.04706 0.09351 -0.18126 0.18903 170 4YY -0.07641 0.12105 -0.02455 0.04094 -0.01793 171 4ZZ -0.07084 -0.02940 -0.08820 0.13131 -0.15050 172 4XY 0.06342 0.01688 0.07981 -0.13618 -0.01784 173 4XZ 0.01957 -0.05404 0.03811 0.16247 0.15494 174 4YZ 0.03516 0.11013 0.03184 -0.27266 0.04235 175 23 O 1S 0.00550 -0.00816 0.00313 0.02032 0.01576 176 2S -0.23146 -0.33166 -0.12534 -0.13900 -0.13083 177 2PX -0.02429 -0.08198 0.09784 -0.11846 0.04657 178 2PY -0.04989 -0.03842 -0.07312 -0.09808 -0.11814 179 2PZ 0.01665 -0.01079 -0.01544 0.13605 -0.04515 180 3S 0.32706 1.10123 0.16979 -0.60017 0.03449 181 3PX -0.00336 0.45950 -0.07971 -0.11551 0.23689 182 3PY 0.07809 0.17786 0.05968 -0.03153 0.03139 183 3PZ -0.03373 -0.04621 -0.07420 -0.14765 -0.00060 184 4XX 0.09908 -0.04754 0.09338 0.17996 0.19018 185 4YY -0.07672 -0.12066 -0.02470 -0.04086 -0.01824 186 4ZZ -0.07079 0.02993 -0.08805 -0.13034 -0.15137 187 4XY -0.06338 0.01734 -0.07983 -0.13630 0.01692 188 4XZ 0.01979 0.05385 0.03825 -0.16353 0.15381 189 4YZ -0.03479 0.11039 -0.03158 -0.27233 -0.04404 151 152 153 154 155 V V V V V Eigenvalues -- 2.23784 2.26189 2.27821 2.27961 2.31627 1 1 C 1S 0.01493 0.00356 0.01777 0.01600 0.00404 2 2S 0.27131 0.31995 0.13320 0.31326 -0.15406 3 2PX -0.02219 -0.03445 0.07141 -0.03341 0.05168 4 2PY 0.03740 -0.14713 -0.10686 0.01073 0.00857 5 2PZ 0.05498 0.06926 -0.01750 0.03511 -0.07484 6 3S -0.87044 -0.06779 -0.33734 -1.37872 0.27096 7 3PX 0.17265 0.29396 0.21196 0.07818 -0.39902 8 3PY 0.18002 0.40652 0.11528 0.43378 -0.34145 9 3PZ -0.28359 -0.23798 -0.05205 -0.47118 0.21997 10 4XX -0.07188 0.00502 -0.28124 -0.07851 0.09100 11 4YY -0.03116 -0.19704 -0.10289 -0.01282 -0.01266 12 4ZZ 0.09170 0.16789 0.42929 0.05174 -0.04920 13 4XY 0.17027 0.08318 0.13940 0.15372 -0.14711 14 4XZ 0.19337 0.05483 0.02390 -0.02642 -0.22282 15 4YZ 0.09590 -0.03716 0.00846 0.13035 -0.07112 16 2 C 1S 0.00555 0.00538 0.00962 -0.03401 -0.00912 17 2S 0.41110 0.13913 -0.07502 -0.39087 -0.43277 18 2PX 0.01149 0.03069 -0.00416 0.00370 0.00153 19 2PY -0.10835 0.00055 0.03918 0.01193 0.07784 20 2PZ -0.01846 -0.06480 -0.00206 0.10892 0.08120 21 3S -1.17968 -0.46940 -0.08344 2.70836 1.25930 22 3PX -0.48250 0.32869 -0.09246 0.41768 -0.13432 23 3PY 0.98339 -0.22385 -0.01497 -1.54211 -0.74930 24 3PZ -0.20224 0.05044 -0.01238 0.05321 -0.20905 25 4XX -0.17415 0.21904 0.03585 0.36137 0.08211 26 4YY 0.23225 -0.31149 0.10550 -0.07275 -0.01453 27 4ZZ -0.10867 0.07246 -0.10189 -0.20762 0.01101 28 4XY 0.24408 -0.18375 0.12527 -0.10258 0.24265 29 4XZ -0.04074 0.04988 -0.06664 -0.00031 -0.11260 30 4YZ 0.18055 -0.17603 0.04772 -0.05689 -0.06943 31 3 C 1S -0.00553 0.00533 0.00963 0.03399 0.00912 32 2S -0.41089 0.13869 -0.07502 0.39091 0.43265 33 2PX -0.01152 0.03074 -0.00415 -0.00372 -0.00153 34 2PY -0.10838 -0.00053 -0.03925 0.01202 0.07790 35 2PZ 0.01850 -0.06477 -0.00215 -0.10895 -0.08127 36 3S 1.17898 -0.46651 -0.08467 -2.70795 -1.25937 37 3PX 0.48220 0.32911 -0.09265 -0.41688 0.13407 38 3PY 0.98311 0.22537 0.01442 -1.54168 -0.74981 39 3PZ 0.20237 0.05047 -0.01241 -0.05343 0.20857 40 4XX 0.17391 0.21918 0.03561 -0.36088 -0.08161 41 4YY -0.23212 -0.31154 0.10545 0.07229 0.01478 42 4ZZ 0.10876 0.07241 -0.10167 0.20756 -0.01175 43 4XY 0.24428 0.18415 -0.12537 -0.10257 0.24195 44 4XZ 0.04087 0.04983 -0.06677 0.00022 0.11214 45 4YZ 0.18041 0.17593 -0.04760 -0.05658 -0.06924 46 4 C 1S -0.01495 0.00359 0.01776 -0.01601 -0.00402 47 2S -0.27171 0.32034 0.13296 -0.31301 0.15411 48 2PX 0.02218 -0.03453 0.07143 0.03334 -0.05160 49 2PY 0.03728 0.14712 0.10689 0.01076 0.00858 50 2PZ -0.05502 0.06935 -0.01749 -0.03506 0.07478 51 3S 0.87093 -0.06971 -0.33638 1.37868 -0.27148 52 3PX -0.17278 0.29436 0.21195 -0.07821 0.39896 53 3PY 0.18025 -0.40718 -0.11500 0.43345 -0.34133 54 3PZ 0.28402 -0.23887 -0.05180 0.47103 -0.22025 55 4XX 0.07189 0.00501 -0.28118 0.07876 -0.09105 56 4YY 0.03121 -0.19704 -0.10283 0.01272 0.01281 57 4ZZ -0.09174 0.16790 0.42922 -0.05197 0.04911 58 4XY 0.17033 -0.08330 -0.13910 0.15382 -0.14711 59 4XZ -0.19338 0.05496 0.02395 0.02641 0.22285 60 4YZ 0.09587 0.03700 -0.00838 0.13044 -0.07106 61 5 H 1S 0.04530 -0.13408 -0.09948 0.01110 0.03297 62 2S -0.06046 -0.12907 0.02329 -0.07255 0.17652 63 6 H 1S -0.04524 -0.13407 -0.09949 -0.01115 -0.03296 64 2S 0.06060 -0.12931 0.02330 0.07247 -0.17654 65 7 C 1S -0.00646 -0.00849 -0.00418 0.02784 0.00785 66 2S -0.14686 -0.39020 0.05077 0.38665 0.16106 67 2PX 0.02353 -0.01843 0.03640 0.07376 0.01285 68 2PY 0.03845 0.09387 -0.00211 0.07270 0.00557 69 2PZ -0.03577 0.09671 -0.04417 -0.05655 0.06060 70 3S 1.50043 0.43138 0.05461 -2.98738 -1.41681 71 3PX 0.45506 -0.09530 0.01905 -0.60684 0.09626 72 3PY -0.53471 -0.04527 0.07255 1.03307 0.66558 73 3PZ -0.43684 -0.26893 0.05201 1.62241 0.77866 74 4XX 0.25731 -0.27232 0.05680 0.14995 0.08173 75 4YY 0.02019 0.19182 -0.01935 -0.07048 -0.03682 76 4ZZ -0.20386 0.09435 -0.05002 -0.11150 -0.12953 77 4XY -0.19436 -0.04903 0.06083 -0.39450 -0.33609 78 4XZ -0.20471 0.14855 -0.11359 0.06670 -0.35819 79 4YZ -0.02496 -0.02055 -0.03422 -0.03774 -0.18234 80 8 H 1S -0.02385 -0.00352 -0.00515 -0.13774 -0.13553 81 2S 0.16826 0.03405 -0.05025 -0.46583 -0.18528 82 9 C 1S 0.00646 -0.00847 -0.00420 -0.02784 -0.00787 83 2S 0.14722 -0.38991 0.05039 -0.38712 -0.16141 84 2PX -0.02356 -0.01834 0.03632 -0.07383 -0.01271 85 2PY 0.03855 -0.09390 0.00221 0.07253 0.00529 86 2PZ 0.03569 0.09664 -0.04401 0.05675 -0.06058 87 3S -1.50030 0.42906 0.05631 2.98740 1.41744 88 3PX -0.45492 -0.09588 0.01952 0.60646 -0.09610 89 3PY -0.53521 0.04468 -0.07202 1.03385 0.66598 90 3PZ 0.43675 -0.26767 0.05090 -1.62222 -0.77877 91 4XX -0.25718 -0.27233 0.05668 -0.14994 -0.08152 92 4YY -0.02053 0.19186 -0.01938 0.07065 0.03715 93 4ZZ 0.20406 0.09429 -0.04988 0.11130 0.12892 94 4XY -0.19438 0.04910 -0.06102 -0.39457 -0.33663 95 4XZ 0.20466 0.14875 -0.11378 -0.06669 0.35746 96 4YZ -0.02506 0.02063 0.03425 -0.03777 -0.18217 97 10 H 1S 0.02368 -0.00357 -0.00507 0.13780 0.13558 98 2S -0.16827 0.03371 -0.04993 0.46586 0.18535 99 11 H 1S 0.20459 0.25654 -0.03159 -0.10114 -0.07096 100 2S 0.22792 0.13083 0.00928 -0.32822 -0.13302 101 12 H 1S -0.20469 0.25651 -0.03160 0.10147 0.07088 102 2S -0.22796 0.13053 0.00939 0.32837 0.13277 103 13 C 1S 0.02872 0.01047 -0.00125 -0.03966 0.00487 104 2S 0.20221 0.03208 -0.03608 -0.26139 -0.17680 105 2PX 0.04022 0.03765 -0.00646 -0.06886 -0.02007 106 2PY 0.01779 0.02672 -0.00383 0.02157 -0.08013 107 2PZ -0.05577 0.02804 -0.00778 0.06290 0.00306 108 3S -1.56361 -0.13359 0.09558 2.23724 0.71297 109 3PX -0.03494 0.09395 -0.07309 -0.37518 -0.17359 110 3PY -0.42467 -0.03998 -0.02287 0.42894 -0.10857 111 3PZ -0.23607 -0.12602 0.01172 0.53004 -0.13388 112 4XX 0.11326 0.39894 -0.11462 -0.26684 0.01970 113 4YY -0.04735 0.01870 -0.00746 0.08581 -0.17160 114 4ZZ -0.08155 -0.38802 0.13416 0.18294 0.23225 115 4XY 0.19811 -0.12525 0.07619 -0.24130 0.15642 116 4XZ -0.18571 0.08540 -0.06188 -0.08927 0.19389 117 4YZ 0.20748 -0.03043 0.02786 -0.28751 0.10463 118 14 H 1S 0.21130 -0.23734 0.09592 -0.07653 -0.00339 119 2S 0.02521 0.05149 0.00406 -0.05054 -0.07163 120 15 H 1S 0.06427 0.21019 -0.07513 -0.05442 -0.27874 121 2S 0.03951 -0.12937 -0.01694 -0.00637 -0.07742 122 16 C 1S -0.02873 0.01042 -0.00123 0.03967 -0.00489 123 2S -0.20236 0.03178 -0.03609 0.26153 0.17711 124 2PX -0.04025 0.03758 -0.00644 0.06895 0.02006 125 2PY 0.01784 -0.02678 0.00387 0.02149 -0.08026 126 2PZ 0.05584 0.02812 -0.00782 -0.06291 -0.00308 127 3S 1.56408 -0.13099 0.09498 -2.23777 -0.71303 128 3PX 0.03489 0.09335 -0.07289 0.37532 0.17343 129 3PY -0.42478 0.03945 0.02295 0.42923 -0.10857 130 3PZ 0.23622 -0.12521 0.01148 -0.53014 0.13375 131 4XX -0.11322 0.39870 -0.11440 0.26736 -0.01957 132 4YY 0.04729 0.01885 -0.00756 -0.08579 0.17119 133 4ZZ 0.08155 -0.38796 0.13406 -0.18346 -0.23207 134 4XY 0.19807 0.12560 -0.07641 -0.24115 0.15641 135 4XZ 0.18552 0.08537 -0.06182 0.08952 -0.19378 136 4YZ 0.20773 0.03095 -0.02826 -0.28761 0.10451 137 17 H 1S -0.21144 -0.23744 0.09591 0.07633 0.00344 138 2S -0.02523 0.05153 0.00403 0.05064 0.07177 139 18 H 1S -0.06404 0.21025 -0.07524 0.05452 0.27848 140 2S -0.03953 -0.12933 -0.01692 0.00630 0.07746 141 19 C 1S 0.00001 -0.02076 0.00190 -0.00001 0.00000 142 2S 0.00009 -0.16614 -0.25809 -0.00002 -0.00009 143 2PX 0.00000 0.04625 -0.09846 0.00004 -0.00006 144 2PY 0.01199 0.00000 -0.00002 -0.00288 -0.00336 145 2PZ -0.00002 0.00936 0.03887 -0.00003 0.00001 146 3S -0.00017 0.59081 0.04507 0.00032 -0.00010 147 3PX -0.00012 0.13828 0.11281 0.00011 0.00011 148 3PY -0.02060 0.00002 0.00000 0.01962 0.07511 149 3PZ 0.00013 -0.51443 -0.29746 0.00001 0.00017 150 4XX -0.00006 0.09856 -0.16290 0.00014 -0.00001 151 4YY -0.00008 0.13473 0.16128 0.00001 0.00002 152 4ZZ 0.00015 -0.25358 0.02404 -0.00015 0.00003 153 4XY 0.06892 -0.00001 0.00004 0.02988 -0.01257 154 4XZ 0.00009 -0.12420 -0.41524 0.00015 -0.00003 155 4YZ 0.30620 -0.00002 0.00021 0.18066 -0.26786 156 20 H 1S -0.00005 0.17707 -0.00083 0.00008 -0.00007 157 2S -0.00003 0.09365 0.15831 -0.00009 -0.00002 158 21 H 1S -0.00004 -0.03501 0.21435 -0.00011 0.00006 159 2S 0.00004 -0.19394 -0.14004 0.00004 0.00009 160 22 O 1S -0.01239 0.00446 -0.00624 -0.00402 0.01622 161 2S 0.03749 -0.00550 -0.18325 -0.11861 -0.13120 162 2PX 0.06425 0.03375 0.06762 -0.03178 -0.09278 163 2PY -0.05319 0.03869 0.05770 -0.02383 0.06828 164 2PZ -0.02209 -0.04168 -0.02265 -0.01170 0.02141 165 3S 0.28064 -0.04617 0.43738 0.47432 -0.11564 166 3PX 0.01115 0.09503 0.00109 0.18759 0.12812 167 3PY 0.01969 -0.01290 -0.15673 -0.03089 -0.01883 168 3PZ -0.11916 0.05782 -0.08997 -0.06437 0.08292 169 4XX 0.02300 -0.11850 -0.39483 0.04721 0.02102 170 4YY -0.06195 -0.00244 -0.03034 -0.08228 0.00980 171 4ZZ 0.02281 0.12630 0.36587 0.01354 -0.00342 172 4XY 0.08473 -0.00360 0.07820 0.07080 -0.08447 173 4XZ 0.15853 -0.00935 -0.30347 0.16341 -0.12821 174 4YZ 0.12170 -0.04281 -0.14711 0.05280 -0.12221 175 23 O 1S 0.01239 0.00445 -0.00623 0.00403 -0.01624 176 2S -0.03732 -0.00557 -0.18318 0.11872 0.13107 177 2PX -0.06426 0.03379 0.06763 0.03174 0.09281 178 2PY -0.05315 -0.03866 -0.05774 -0.02385 0.06826 179 2PZ 0.02213 -0.04172 -0.02268 0.01168 -0.02139 180 3S -0.28102 -0.04549 0.43703 -0.47472 0.11617 181 3PX -0.01133 0.09521 0.00098 -0.18742 -0.12808 182 3PY 0.01960 0.01297 0.15675 -0.03101 -0.01863 183 3PZ 0.11917 0.05776 -0.08980 0.06446 -0.08308 184 4XX -0.02304 -0.11847 -0.39497 -0.04688 -0.02094 185 4YY 0.06197 -0.00251 -0.03025 0.08229 -0.00980 186 4ZZ -0.02277 0.12627 0.36594 -0.01386 0.00323 187 4XY 0.08475 0.00358 -0.07802 0.07090 -0.08445 188 4XZ -0.15857 -0.00917 -0.30358 -0.16308 0.12812 189 4YZ 0.12171 0.04281 0.14719 0.05264 -0.12227 156 157 158 159 160 V V V V V Eigenvalues -- 2.31862 2.37239 2.41459 2.44861 2.45989 1 1 C 1S 0.00091 0.00843 -0.00473 0.00025 0.01217 2 2S 0.03949 0.36728 0.19122 -0.20279 0.12939 3 2PX 0.01665 -0.01828 -0.02790 -0.02982 -0.03591 4 2PY 0.00405 0.02384 0.00948 0.04390 -0.06313 5 2PZ -0.00459 0.07999 0.06929 -0.02459 0.00170 6 3S -0.05909 -1.19236 -0.22197 0.17034 -0.29168 7 3PX -0.05209 0.19461 0.02669 0.07278 0.08983 8 3PY -0.00510 0.59572 0.14954 -0.01860 0.03999 9 3PZ -0.04725 -0.35968 -0.08313 0.10289 -0.26572 10 4XX 0.03389 -0.12228 -0.08446 -0.14954 0.21459 11 4YY 0.02143 -0.01837 0.00077 0.06690 -0.04090 12 4ZZ -0.07670 0.06574 0.03476 0.15164 -0.17613 13 4XY -0.03643 0.06409 0.01413 0.02650 -0.02748 14 4XZ 0.00142 0.09707 0.02488 -0.08346 0.13322 15 4YZ -0.02115 -0.01507 -0.01861 0.00578 -0.03222 16 2 C 1S 0.00694 0.00116 0.04137 -0.04635 -0.04081 17 2S 0.04073 0.08525 0.23409 -0.11430 -0.13595 18 2PX -0.00238 0.03652 -0.17539 0.06179 0.05381 19 2PY -0.02376 0.01561 -0.00073 -0.06358 -0.04923 20 2PZ -0.04317 -0.06765 0.20423 -0.03155 -0.03702 21 3S -0.34820 -0.97675 -1.35241 1.45094 1.20352 22 3PX -0.18415 -0.14007 -0.40498 0.23107 0.07853 23 3PY 0.20379 0.25247 0.54487 -0.40276 -0.31086 24 3PZ -0.07992 0.16990 0.13630 0.04460 0.04144 25 4XX 0.38320 0.01999 0.22977 -0.20321 -0.10567 26 4YY -0.00933 -0.27802 0.03629 0.38111 0.18551 27 4ZZ -0.37510 0.17793 -0.21972 -0.19986 -0.10043 28 4XY 0.31089 0.12107 0.19706 -0.27596 -0.14376 29 4XZ -0.27631 0.12368 0.06766 -0.26002 -0.20476 30 4YZ -0.11971 -0.24576 -0.02846 -0.03960 -0.02797 31 3 C 1S 0.00688 -0.00115 -0.04136 -0.04630 -0.04081 32 2S 0.03947 -0.08528 -0.23420 -0.11284 -0.13574 33 2PX -0.00229 -0.03657 0.17538 0.06175 0.05385 34 2PY 0.02356 0.01557 -0.00069 0.06391 0.04927 35 2PZ -0.04309 0.06770 -0.20424 -0.03156 -0.03701 36 3S -0.34386 0.97675 1.35235 1.44748 1.20312 37 3PX -0.18379 0.13987 0.40476 0.23095 0.07859 38 3PY -0.20109 0.25265 0.54501 0.40068 0.31079 39 3PZ -0.08032 -0.16981 -0.13631 0.04446 0.04097 40 4XX 0.38361 -0.01975 -0.23006 -0.20333 -0.10576 41 4YY -0.00983 0.27808 -0.03620 0.38118 0.18559 42 4ZZ -0.37487 -0.17819 0.21996 -0.20007 -0.10047 43 4XY -0.31095 0.12080 0.19703 0.27597 0.14392 44 4XZ -0.27669 -0.12368 -0.06734 -0.25985 -0.20475 45 4YZ 0.12009 -0.24562 -0.02873 0.03960 0.02795 46 4 C 1S 0.00093 -0.00843 0.00473 0.00020 0.01215 47 2S 0.03935 -0.36728 -0.19124 -0.20376 0.12903 48 2PX 0.01673 0.01830 0.02790 -0.02967 -0.03586 49 2PY -0.00409 0.02380 0.00946 -0.04380 0.06317 50 2PZ -0.00474 -0.07998 -0.06929 -0.02481 0.00163 51 3S -0.05917 1.19234 0.22196 0.17432 -0.29052 52 3PX -0.05290 -0.19473 -0.02674 0.07208 0.08986 53 3PY 0.00567 0.59579 0.14963 0.02020 -0.03930 54 3PZ -0.04690 0.35990 0.08317 0.10478 -0.26533 55 4XX 0.03406 0.12227 0.08446 -0.14938 0.21445 56 4YY 0.02136 0.01840 -0.00073 0.06696 -0.04086 57 4ZZ -0.07680 -0.06577 -0.03479 0.15158 -0.17596 58 4XY 0.03659 0.06415 0.01417 -0.02646 0.02740 59 4XZ 0.00095 -0.09714 -0.02492 -0.08341 0.13309 60 4YZ 0.02121 -0.01505 -0.01858 -0.00589 0.03203 61 5 H 1S 0.00796 -0.04332 -0.02866 -0.08312 0.05798 62 2S -0.01593 -0.13923 -0.05032 0.04973 -0.09744 63 6 H 1S 0.00806 0.04335 0.02866 -0.08291 0.05800 64 2S -0.01550 0.13931 0.05035 0.05027 -0.09723 65 7 C 1S -0.01388 -0.00046 0.02120 0.02171 0.01322 66 2S -0.19109 -0.19489 0.13243 0.14253 0.00300 67 2PX 0.07005 -0.00134 0.01407 0.00982 -0.00460 68 2PY 0.14399 -0.04811 0.14065 0.00509 0.02415 69 2PZ 0.01723 0.09989 -0.10349 -0.01271 0.03383 70 3S 0.38316 0.42319 -0.31411 -0.75917 -0.57088 71 3PX 0.16643 -0.00431 -0.11301 -0.10216 -0.02943 72 3PY -0.07973 0.10523 0.32845 -0.11490 -0.19379 73 3PZ -0.14888 -0.45744 0.21105 0.39508 0.18546 74 4XX -0.03207 -0.06880 0.25861 0.15975 0.10664 75 4YY 0.23300 -0.08406 -0.17465 0.11148 0.09016 76 4ZZ -0.25343 0.11734 -0.06474 -0.27116 -0.18656 77 4XY 0.19109 -0.00253 0.39766 0.04992 0.07072 78 4XZ -0.35899 0.21523 -0.13244 0.15065 0.12160 79 4YZ -0.01984 -0.24316 0.27180 -0.06899 -0.05066 80 8 H 1S -0.00736 0.15582 -0.08273 0.16552 0.16417 81 2S 0.03396 -0.02841 -0.13022 -0.09795 -0.01905 82 9 C 1S -0.01386 0.00046 -0.02120 0.02174 0.01322 83 2S -0.19077 0.19501 -0.13226 0.14310 0.00307 84 2PX 0.07013 0.00139 -0.01413 0.00983 -0.00459 85 2PY -0.14391 -0.04806 0.14072 -0.00516 -0.02414 86 2PZ 0.01743 -0.09991 0.10346 -0.01296 0.03378 87 3S 0.37890 -0.42330 0.31416 -0.75860 -0.57077 88 3PX 0.16620 0.00428 0.11285 -0.10175 -0.02944 89 3PY 0.07790 0.10502 0.32835 0.11450 0.19329 90 3PZ -0.14683 0.45765 -0.21095 0.39459 0.18530 91 4XX -0.03201 0.06884 -0.25885 0.15994 0.10660 92 4YY 0.23279 0.08418 0.17454 0.11136 0.09014 93 4ZZ -0.25352 -0.11754 0.06511 -0.27127 -0.18647 94 4XY -0.19014 -0.00254 0.39757 -0.04980 -0.07070 95 4XZ -0.35950 -0.21533 0.13255 0.15080 0.12156 96 4YZ 0.02047 -0.24322 0.27190 0.06921 0.05072 97 10 H 1S -0.00758 -0.15589 0.08268 0.16568 0.16409 98 2S 0.03338 0.02836 0.13019 -0.09788 -0.01904 99 11 H 1S 0.03988 -0.18851 -0.01145 -0.30300 -0.18049 100 2S -0.08620 0.06076 0.08220 0.13040 0.07494 101 12 H 1S 0.03952 0.18860 0.01147 -0.30292 -0.18046 102 2S -0.08672 -0.06076 -0.08222 0.13087 0.07493 103 13 C 1S -0.00987 0.04396 0.06535 0.02763 0.01967 104 2S 0.11098 0.18034 0.40573 0.12427 0.14310 105 2PX -0.00156 0.00911 0.05073 0.04275 0.03775 106 2PY 0.06540 -0.06959 -0.10562 0.02620 0.04186 107 2PZ 0.01189 -0.04650 -0.02775 -0.07771 -0.05031 108 3S 0.08687 -1.42315 -2.42094 -0.74559 -0.59052 109 3PX -0.12421 0.47685 0.45727 0.37552 0.28660 110 3PY -0.04188 -0.52439 -0.55101 0.08931 0.04082 111 3PZ -0.02825 -0.39725 -0.84787 -0.25873 -0.22559 112 4XX 0.18759 0.02666 -0.01773 0.04499 0.05132 113 4YY -0.19288 -0.18644 -0.25470 0.11327 0.04775 114 4ZZ -0.04001 0.19243 0.30052 -0.14128 -0.10819 115 4XY -0.00188 0.41661 -0.17628 -0.07154 -0.07454 116 4XZ -0.02205 0.23414 0.40872 0.33655 0.26534 117 4YZ 0.13192 -0.15107 0.11103 0.03633 0.03380 118 14 H 1S -0.03993 0.10064 0.04591 -0.08670 -0.07808 119 2S 0.09429 -0.14567 0.05676 -0.04104 -0.01099 120 15 H 1S -0.05957 -0.05071 -0.15297 0.04280 0.02719 121 2S -0.01989 -0.04193 -0.03881 0.00952 0.00221 122 16 C 1S -0.00991 -0.04396 -0.06536 0.02767 0.01964 123 2S 0.11037 -0.18045 -0.40578 0.12483 0.14306 124 2PX -0.00166 -0.00910 -0.05073 0.04284 0.03778 125 2PY -0.06530 -0.06961 -0.10562 -0.02623 -0.04192 126 2PZ 0.01192 0.04645 0.02772 -0.07776 -0.05031 127 3S 0.09047 1.42330 2.42103 -0.74877 -0.58981 128 3PX -0.12487 -0.47702 -0.45730 0.37594 0.28583 129 3PY 0.04163 -0.52462 -0.55139 -0.08831 -0.04094 130 3PZ -0.02796 0.39701 0.84767 -0.25929 -0.22587 131 4XX 0.18734 -0.02668 0.01774 0.04455 0.05049 132 4YY -0.19296 0.18660 0.25460 0.11344 0.04803 133 4ZZ -0.03954 -0.19255 -0.30044 -0.14112 -0.10771 134 4XY 0.00170 0.41658 -0.17621 0.07117 0.07420 135 4XZ -0.02174 -0.23405 -0.40883 0.33646 0.26522 136 4YZ -0.13183 -0.15102 0.11130 -0.03589 -0.03398 137 17 H 1S -0.03994 -0.10054 -0.04585 -0.08631 -0.07752 138 2S 0.09408 0.14571 -0.05679 -0.04098 -0.01088 139 18 H 1S -0.06012 0.05062 0.15298 0.04300 0.02671 140 2S -0.02004 0.04194 0.03881 0.00948 0.00226 141 19 C 1S -0.00062 0.00000 0.00000 0.01083 -0.00766 142 2S 0.01185 0.00004 0.00002 -0.07479 -0.05411 143 2PX 0.00220 0.00000 0.00001 -0.07598 0.00542 144 2PY 0.00001 0.00348 0.03748 0.00002 0.00000 145 2PZ -0.00923 -0.00001 0.00000 0.01257 0.00980 146 3S -0.01678 -0.00004 0.00001 -0.27370 0.26622 147 3PX 0.04750 -0.00002 0.00000 0.04690 -0.01673 148 3PY -0.00009 -0.00975 0.00782 0.00006 0.00003 149 3PZ 0.09355 0.00008 0.00003 0.08562 -0.16226 150 4XX 0.06688 0.00001 -0.00003 0.29390 -0.46653 151 4YY -0.00050 -0.00003 -0.00001 -0.02651 0.07562 152 4ZZ -0.05750 0.00001 0.00003 -0.24246 0.40594 153 4XY -0.00002 0.08094 0.05166 0.00010 0.00012 154 4XZ 0.08184 0.00005 -0.00002 0.31876 -0.50159 155 4YZ 0.00016 0.23655 0.05635 0.00015 0.00012 156 20 H 1S 0.02417 0.00001 -0.00002 0.21044 -0.31985 157 2S -0.04649 -0.00004 -0.00001 -0.07613 0.17226 158 21 H 1S -0.02861 -0.00002 0.00002 -0.16037 0.26490 159 2S 0.06635 0.00003 0.00000 0.15930 -0.19504 160 22 O 1S -0.00189 -0.00997 -0.00039 -0.00030 -0.00140 161 2S 0.00644 0.05964 0.09275 -0.04573 -0.07371 162 2PX 0.00144 0.06185 0.03363 0.03642 -0.04350 163 2PY 0.00530 -0.02892 -0.01156 0.01814 -0.00049 164 2PZ 0.00464 -0.01779 -0.01645 0.01279 -0.04429 165 3S 0.01037 0.20604 -0.11754 0.07867 0.24084 166 3PX 0.01062 -0.02379 -0.06050 -0.19545 0.30187 167 3PY -0.00914 -0.02842 0.04087 -0.07140 -0.04067 168 3PZ -0.01468 -0.07310 0.01735 -0.08169 0.13227 169 4XX 0.08077 0.01586 -0.01837 -0.08859 0.09050 170 4YY -0.00840 -0.03687 -0.02052 -0.00550 0.05415 171 4ZZ -0.08883 -0.00534 0.04705 0.09336 -0.14443 172 4XY -0.02151 0.07592 0.02410 0.19280 -0.25651 173 4XZ 0.04374 0.15702 0.10818 -0.00672 -0.00217 174 4YZ 0.06610 0.12433 0.02260 0.22350 -0.34938 175 23 O 1S -0.00185 0.00997 0.00039 -0.00028 -0.00139 176 2S 0.00614 -0.05961 -0.09270 -0.04570 -0.07380 177 2PX 0.00123 -0.06187 -0.03363 0.03634 -0.04354 178 2PY -0.00539 -0.02891 -0.01156 -0.01817 0.00049 179 2PZ 0.00470 0.01781 0.01646 0.01281 -0.04424 180 3S 0.01028 -0.20617 0.11744 0.07762 0.24086 181 3PX 0.01097 0.02376 0.06049 -0.19577 0.30186 182 3PY 0.00911 -0.02849 0.04083 0.07135 0.04067 183 3PZ -0.01460 0.07309 -0.01736 -0.08151 0.13220 184 4XX 0.08092 -0.01584 0.01839 -0.08867 0.09019 185 4YY -0.00843 0.03685 0.02050 -0.00530 0.05413 186 4ZZ -0.08888 0.00535 -0.04704 0.09332 -0.14411 187 4XY 0.02156 0.07591 0.02415 -0.19272 0.25656 188 4XZ 0.04359 -0.15698 -0.10818 -0.00710 -0.00246 189 4YZ -0.06592 0.12430 0.02265 -0.22340 0.34950 161 162 163 164 165 V V V V V Eigenvalues -- 2.46407 2.48233 2.51088 2.55042 2.59077 1 1 C 1S -0.00211 0.01727 -0.04819 -0.00496 0.03524 2 2S -0.31593 -0.27723 -0.86506 0.23705 0.02512 3 2PX 0.08225 0.05396 0.10801 0.02432 0.21279 4 2PY 0.04995 0.15671 -0.11589 -0.15365 -0.14394 5 2PZ -0.07618 -0.03800 -0.18671 -0.02770 -0.07880 6 3S 0.49846 -0.67493 3.60452 0.15599 -0.72616 7 3PX 0.00185 0.79765 -0.36841 -0.77043 0.38416 8 3PY 0.06819 0.67828 -1.45873 -0.33693 0.20902 9 3PZ 0.48509 -0.09288 1.56769 0.42307 -0.54836 10 4XX 0.04106 -0.38378 0.05008 -0.24757 -0.08914 11 4YY -0.08092 -0.23536 0.13752 0.23373 0.08961 12 4ZZ 0.10179 0.66153 -0.03952 -0.00345 0.04295 13 4XY -0.24094 -0.17483 -0.00372 0.43039 -0.05007 14 4XZ 0.05375 -0.05166 0.13026 -0.07094 0.38280 15 4YZ -0.27262 0.03666 0.05439 0.38548 0.02212 16 2 C 1S 0.02523 0.01463 0.05076 -0.00060 -0.01787 17 2S 0.37497 0.05219 1.35997 -0.30824 -0.07773 18 2PX -0.05371 0.00877 -0.04868 -0.04030 0.01668 19 2PY -0.08967 0.03670 -0.26539 0.08170 -0.01836 20 2PZ -0.00635 -0.03269 0.05688 0.01841 0.04299 21 3S -0.92727 -0.28778 -3.36017 0.33184 0.42643 22 3PX -0.05918 0.22971 -0.14454 -0.10540 0.00038 23 3PY 0.57355 -0.21209 1.97237 -0.27948 -0.26114 24 3PZ 0.38487 -0.01470 -0.07913 0.27464 -0.01274 25 4XX 0.05120 -0.00700 -0.02796 0.05669 -0.01808 26 4YY -0.01545 0.01983 -0.02851 -0.02546 -0.16646 27 4ZZ -0.06288 -0.00057 -0.22497 0.06582 0.19188 28 4XY 0.15030 -0.02476 -0.04556 0.11434 0.04501 29 4XZ 0.03786 -0.03460 0.07071 0.01873 -0.11942 30 4YZ 0.02556 0.00013 -0.01995 -0.01534 -0.05957 31 3 C 1S -0.02518 -0.01464 -0.05081 0.00062 -0.01785 32 2S -0.37469 -0.05240 -1.36002 0.30833 -0.07711 33 2PX 0.05369 -0.00871 0.04890 0.04026 0.01667 34 2PY -0.08969 0.03669 -0.26529 0.08165 0.01850 35 2PZ 0.00637 0.03267 -0.05700 -0.01846 0.04304 36 3S 0.92576 0.28845 3.36166 -0.33264 0.42497 37 3PX 0.05896 -0.22972 0.14463 0.10541 0.00020 38 3PY 0.57339 -0.21202 1.97289 -0.27946 0.26010 39 3PZ -0.38458 0.01473 0.07941 -0.27468 -0.01273 40 4XX -0.05126 0.00694 0.02765 -0.05671 -0.01807 41 4YY 0.01534 -0.01967 0.02909 0.02558 -0.16655 42 4ZZ 0.06304 0.00052 0.22470 -0.06592 0.19182 43 4XY 0.15019 -0.02475 -0.04512 0.11435 -0.04491 44 4XZ -0.03755 0.03451 -0.07112 -0.01850 -0.11937 45 4YZ 0.02554 0.00008 -0.02007 -0.01541 0.05940 46 4 C 1S 0.00210 -0.01727 0.04820 0.00497 0.03522 47 2S 0.31563 0.27741 0.86459 -0.23718 0.02465 48 2PX -0.08222 -0.05404 -0.10798 -0.02434 0.21292 49 2PY 0.04988 0.15673 -0.11597 -0.15372 0.14410 50 2PZ 0.07617 0.03808 0.18663 0.02768 -0.07894 51 3S -0.49790 0.67494 -3.60428 -0.15593 -0.72433 52 3PX -0.00175 -0.79759 0.36869 0.77046 0.38382 53 3PY 0.06823 0.67816 -1.45842 -0.33687 -0.20800 54 3PZ -0.48485 0.09291 -1.56797 -0.42318 -0.54756 55 4XX -0.04128 0.38386 -0.05012 0.24761 -0.08911 56 4YY 0.08113 0.23533 -0.13738 -0.23379 0.08985 57 4ZZ -0.10169 -0.66160 0.03959 0.00353 0.04280 58 4XY -0.24095 -0.17480 -0.00369 0.43040 0.04998 59 4XZ -0.05387 0.05159 -0.13003 0.07105 0.38293 60 4YZ -0.27257 0.03689 0.05428 0.38535 -0.02210 61 5 H 1S -0.06768 -0.22030 0.12503 0.21408 0.04126 62 2S 0.04545 -0.13815 0.45783 0.20327 -0.21095 63 6 H 1S 0.06755 0.22024 -0.12501 -0.21402 0.04138 64 2S -0.04543 0.13812 -0.45792 -0.20339 -0.21064 65 7 C 1S 0.00592 -0.01129 0.03358 -0.00079 0.00613 66 2S 0.26032 -0.07269 0.50551 0.00712 -0.26946 67 2PX 0.02309 0.02237 0.01190 0.00402 0.01092 68 2PY 0.00802 -0.03011 0.09942 -0.01649 -0.04630 69 2PZ -0.08630 0.00357 -0.19665 0.02240 0.13520 70 3S -0.18417 0.25008 0.15571 -0.34780 -0.00053 71 3PX 0.04575 -0.14538 0.34418 -0.04137 -0.09658 72 3PY -0.07705 0.15886 0.43005 -0.09067 -0.02896 73 3PZ 0.23403 -0.03380 -0.35091 0.25902 0.00331 74 4XX 0.09195 -0.09103 0.25618 -0.02150 0.06743 75 4YY 0.00073 0.04010 -0.15239 0.02367 0.00971 76 4ZZ -0.15089 0.04498 -0.15488 -0.01753 0.00481 77 4XY -0.06421 -0.00813 -0.02008 0.01088 -0.00507 78 4XZ -0.02376 -0.05550 0.14286 -0.05768 0.03969 79 4YZ -0.08438 -0.01279 -0.04079 -0.05360 0.09444 80 8 H 1S 0.04743 -0.08438 0.14953 0.00691 -0.03571 81 2S -0.05830 -0.05779 0.00373 -0.04981 -0.00687 82 9 C 1S -0.00593 0.01129 -0.03355 0.00078 0.00614 83 2S -0.26035 0.07276 -0.50535 -0.00711 -0.26910 84 2PX -0.02310 -0.02235 -0.01188 -0.00401 0.01091 85 2PY 0.00802 -0.03012 0.09934 -0.01655 0.04628 86 2PZ 0.08628 -0.00359 0.19663 -0.02251 0.13511 87 3S 0.18470 -0.25047 -0.15631 0.34811 -0.00039 88 3PX -0.04574 0.14535 -0.34456 0.04144 -0.09631 89 3PY -0.07716 0.15900 0.42991 -0.09065 0.02893 90 3PZ -0.23422 0.03394 0.35141 -0.25918 0.00322 91 4XX -0.09205 0.09111 -0.25604 0.02140 0.06744 92 4YY -0.00080 -0.04010 0.15254 -0.02363 0.00981 93 4ZZ 0.15105 -0.04506 0.15460 0.01760 0.00465 94 4XY -0.06414 -0.00815 -0.02026 0.01088 0.00522 95 4XZ 0.02373 0.05552 -0.14261 0.05771 0.03975 96 4YZ -0.08450 -0.01271 -0.04074 -0.05349 -0.09444 97 10 H 1S -0.04760 0.08447 -0.14934 -0.00690 -0.03567 98 2S 0.05831 0.05780 -0.00390 0.04981 -0.00682 99 11 H 1S -0.03253 -0.07616 0.07977 -0.04842 0.08552 100 2S 0.14736 -0.08488 0.41586 -0.09943 0.05659 101 12 H 1S 0.03274 0.07603 -0.08019 0.04843 0.08556 102 2S -0.14739 0.08486 -0.41558 0.09952 0.05685 103 13 C 1S 0.03942 -0.01910 0.05939 0.02279 0.01113 104 2S 0.22545 -0.12081 0.62875 0.30955 0.06224 105 2PX 0.03931 0.02026 0.08243 -0.08456 0.02794 106 2PY -0.04875 0.02436 0.01864 -0.03705 0.04636 107 2PZ -0.01622 0.00564 -0.04562 -0.00685 -0.02312 108 3S -1.61752 0.65023 -3.58799 -0.85251 -0.27369 109 3PX 0.67888 -0.25592 0.36150 0.79613 0.14040 110 3PY -0.41753 0.33080 -0.95331 -0.26357 -0.01660 111 3PZ -0.00570 0.00488 -0.90932 0.27099 -0.08378 112 4XX 0.49438 -0.11719 -0.24232 0.31464 -0.01619 113 4YY -0.14910 0.08607 -0.00024 -0.11109 -0.01310 114 4ZZ -0.33148 0.01941 0.14410 -0.26076 0.04186 115 4XY -0.18545 -0.02845 0.21195 -0.05965 -0.06273 116 4XZ 0.11221 -0.01630 -0.02087 0.13485 0.05708 117 4YZ -0.37732 0.05287 -0.18149 -0.13079 0.01930 118 14 H 1S -0.33631 0.05018 0.39304 -0.27339 -0.02151 119 2S 0.01502 0.07694 0.07884 -0.18943 -0.00034 120 15 H 1S 0.45618 -0.09760 0.08260 0.31372 0.00649 121 2S -0.06299 0.04390 -0.06271 0.05505 -0.01006 122 16 C 1S -0.03944 0.01911 -0.05935 -0.02280 0.01118 123 2S -0.22554 0.12091 -0.62848 -0.30968 0.06259 124 2PX -0.03936 -0.02027 -0.08236 0.08455 0.02799 125 2PY -0.04874 0.02434 0.01854 -0.03700 -0.04629 126 2PZ 0.01627 -0.00566 0.04552 0.00688 -0.02316 127 3S 1.61826 -0.65050 3.58672 0.85295 -0.27586 128 3PX -0.67909 0.25607 -0.36086 -0.79627 0.14064 129 3PY -0.41749 0.33085 -0.95387 -0.26351 0.01739 130 3PZ 0.00568 -0.00476 0.90845 -0.27112 -0.08412 131 4XX -0.49432 0.11714 0.24236 -0.31457 -0.01619 132 4YY 0.14924 -0.08608 0.00056 0.11118 -0.01325 133 4ZZ 0.33126 -0.01937 -0.14448 0.26062 0.04198 134 4XY -0.18554 -0.02841 0.21216 -0.05973 0.06264 135 4XZ -0.11265 0.01642 0.02156 -0.13504 0.05709 136 4YZ -0.37738 0.05287 -0.18142 -0.13088 -0.01915 137 17 H 1S 0.33634 -0.05020 -0.39321 0.27341 -0.02139 138 2S -0.01503 -0.07700 -0.07887 0.18946 -0.00029 139 18 H 1S -0.45617 0.09762 -0.08247 -0.31375 0.00657 140 2S 0.06294 -0.04387 0.06265 -0.05510 -0.01006 141 19 C 1S 0.00001 -0.00001 0.00002 0.00000 0.06994 142 2S -0.00001 0.00004 -0.00015 -0.00004 -0.52141 143 2PX -0.00006 0.00005 -0.00016 -0.00002 -0.55427 144 2PY -0.03670 0.03958 -0.07813 -0.03369 0.00008 145 2PZ 0.00002 -0.00002 0.00008 0.00002 0.23190 146 3S -0.00036 0.00021 -0.00058 -0.00002 -2.02854 147 3PX -0.00007 0.00001 -0.00019 -0.00002 -0.79004 148 3PY -0.01467 0.01461 -0.18196 -0.15530 0.00006 149 3PZ 0.00009 -0.00004 0.00002 0.00000 0.12675 150 4XX 0.00020 -0.00015 -0.00004 -0.00003 -0.23327 151 4YY -0.00010 0.00005 0.00002 0.00008 0.04856 152 4ZZ -0.00010 0.00007 0.00007 -0.00004 0.36108 153 4XY 0.08024 0.03110 -0.23871 -0.26938 0.00006 154 4XZ 0.00028 -0.00015 0.00016 0.00005 0.43935 155 4YZ 0.14740 0.03210 -0.17255 -0.22914 0.00001 156 20 H 1S 0.00014 -0.00008 0.00004 0.00002 0.09860 157 2S -0.00005 0.00001 0.00006 0.00000 0.16894 158 21 H 1S -0.00014 0.00008 -0.00003 0.00000 -0.05124 159 2S 0.00011 -0.00008 0.00005 0.00000 0.09246 160 22 O 1S 0.00430 -0.00645 0.00305 -0.00866 -0.05992 161 2S -0.05252 -0.12605 0.01296 0.09588 -0.88790 162 2PX -0.00543 0.01808 -0.02177 0.00404 0.02162 163 2PY 0.04878 0.04543 0.02111 -0.04001 0.08840 164 2PZ 0.00589 0.07360 0.00273 -0.02447 -0.01890 165 3S -0.14235 0.46336 -0.69105 -0.28319 2.91870 166 3PX -0.07775 -0.06000 -0.31775 -0.14798 0.12667 167 3PY -0.11276 -0.20590 -0.01340 0.04839 -1.22948 168 3PZ -0.02320 -0.34431 0.10239 0.12660 -0.15625 169 4XX 0.08680 -0.43080 -0.12637 -0.25003 -0.20935 170 4YY 0.04336 0.03485 0.15343 0.01680 0.38881 171 4ZZ -0.11144 0.32999 0.01616 0.21005 -0.45718 172 4XY -0.01603 -0.01568 -0.06767 0.04715 0.07629 173 4XZ -0.03102 -0.14801 -0.32953 -0.17602 -0.29685 174 4YZ 0.16201 0.30267 -0.06292 -0.16869 0.11688 175 23 O 1S -0.00432 0.00645 -0.00308 0.00866 -0.05993 176 2S 0.05248 0.12616 -0.01339 -0.09593 -0.88805 177 2PX 0.00548 -0.01810 0.02180 -0.00402 0.02161 178 2PY 0.04878 0.04545 0.02107 -0.04003 -0.08841 179 2PZ -0.00585 -0.07364 -0.00273 0.02448 -0.01894 180 3S 0.14257 -0.46364 0.69243 0.28333 2.91880 181 3PX 0.07738 0.06017 0.31765 0.14797 0.12651 182 3PY -0.11259 -0.20605 -0.01281 0.04850 1.22968 183 3PZ 0.02307 0.34443 -0.10251 -0.12666 -0.15605 184 4XX -0.08691 0.43084 0.12623 0.24995 -0.20936 185 4YY -0.04339 -0.03488 -0.15319 -0.01664 0.38896 186 4ZZ 0.11151 -0.32995 -0.01641 -0.21017 -0.45730 187 4XY -0.01633 -0.01550 -0.06787 0.04713 -0.07630 188 4XZ 0.03099 0.14808 0.32940 0.17602 -0.29713 189 4YZ 0.16165 0.30290 -0.06308 -0.16873 -0.11673 166 167 168 169 170 V V V V V Eigenvalues -- 2.63366 2.64873 2.67413 2.69191 2.70151 1 1 C 1S -0.00058 0.02801 0.03238 -0.00368 0.03663 2 2S -0.09775 0.06949 -0.02618 0.00387 0.13750 3 2PX -0.07304 -0.06512 0.05218 -0.04978 -0.04109 4 2PY 0.01526 0.16758 0.13826 0.02805 0.24575 5 2PZ -0.02384 0.00981 -0.04915 0.04013 0.03658 6 3S 0.17737 -0.88794 -1.13225 0.11629 -1.35600 7 3PX -0.05870 -0.31583 0.02481 -0.06632 -0.21489 8 3PY -0.01206 0.39855 0.47803 0.00508 0.74064 9 3PZ 0.14048 0.01806 -0.06059 0.04158 -0.13366 10 4XX 0.00097 0.15802 0.14293 0.01812 0.28342 11 4YY 0.00537 -0.30345 -0.26165 -0.00713 -0.47779 12 4ZZ 0.04344 0.14353 0.14223 0.01134 0.14488 13 4XY 0.04990 -0.00760 0.01439 -0.04385 0.04210 14 4XZ -0.12474 -0.13193 0.07352 -0.05768 -0.03476 15 4YZ -0.03505 0.07093 0.13433 0.03414 0.16956 16 2 C 1S -0.05412 -0.05193 -0.02390 0.00080 -0.03842 17 2S 0.04561 -0.62906 -0.08549 -0.04806 -0.13400 18 2PX -0.00926 -0.04060 -0.03450 0.13811 0.04853 19 2PY -0.15267 0.03793 -0.05991 0.07928 -0.04818 20 2PZ 0.18906 0.17888 0.15322 -0.29831 -0.10057 21 3S 1.38313 3.38448 1.14366 -0.30781 0.96940 22 3PX 0.05253 0.08711 0.27487 0.47232 0.25851 23 3PY -0.60159 -1.77694 -0.46346 0.09725 -0.30509 24 3PZ 0.30092 0.49022 0.15994 -0.94206 -0.14648 25 4XX -0.18379 -0.23219 -0.17958 0.30652 0.17237 26 4YY -0.40601 0.20142 0.06911 -0.24851 -0.04794 27 4ZZ 0.51732 0.11907 0.19374 -0.12387 -0.13613 28 4XY 0.06519 -0.01237 -0.20388 -0.24665 -0.02772 29 4XZ -0.49755 -0.14826 0.13546 -0.23670 -0.36044 30 4YZ -0.21694 -0.23651 -0.02087 0.64359 0.00361 31 3 C 1S -0.05413 0.05195 0.02386 0.00077 0.03841 32 2S 0.04562 0.62915 0.08551 -0.04818 0.13403 33 2PX -0.00931 0.04058 0.03463 0.13808 -0.04852 34 2PY 0.15266 0.03797 -0.05983 -0.07912 -0.04820 35 2PZ 0.18916 -0.17894 -0.15340 -0.29817 0.10057 36 3S 1.38324 -3.38513 -1.14301 -0.30658 -0.96922 37 3PX 0.05252 -0.08665 -0.27416 0.47250 -0.25834 38 3PY 0.60148 -1.77720 -0.46317 -0.09635 -0.30504 39 3PZ 0.30097 -0.49070 -0.16066 -0.94184 0.14663 40 4XX -0.18391 0.23227 0.17979 0.30615 -0.17232 41 4YY -0.40609 -0.20132 -0.06982 -0.24806 0.04794 42 4ZZ 0.51759 -0.11926 -0.19340 -0.12389 0.13609 43 4XY -0.06483 -0.01227 -0.20353 0.24703 -0.02784 44 4XZ -0.49736 0.14842 -0.13613 -0.23635 0.36041 45 4YZ 0.21651 -0.23656 -0.02132 -0.64363 0.00376 46 4 C 1S -0.00055 -0.02802 -0.03238 -0.00363 -0.03663 47 2S -0.09759 -0.06954 0.02608 0.00390 -0.13759 48 2PX -0.07307 0.06510 -0.05223 -0.04966 0.04108 49 2PY -0.01549 0.16759 0.13823 -0.02820 0.24574 50 2PZ -0.02377 -0.00981 0.04919 0.04005 -0.03653 51 3S 0.17615 0.88810 1.13245 0.11425 1.35616 52 3PX -0.05860 0.31581 -0.02484 -0.06611 0.21498 53 3PY 0.01145 0.39851 0.47799 -0.00597 0.74055 54 3PZ 0.14015 -0.01786 0.06081 0.04125 0.13382 55 4XX 0.00123 -0.15803 -0.14295 0.01824 -0.28341 56 4YY 0.00496 0.30340 0.26162 -0.00740 0.47775 57 4ZZ 0.04355 -0.14349 -0.14213 0.01150 -0.14483 58 4XY -0.04977 -0.00765 0.01443 0.04380 0.04212 59 4XZ -0.12479 0.13188 -0.07360 -0.05750 0.03477 60 4YZ 0.03503 0.07106 0.13442 -0.03434 0.16972 61 5 H 1S -0.07156 0.06441 0.11101 0.00680 0.13243 62 2S 0.09433 0.03092 -0.02658 -0.02248 -0.14489 63 6 H 1S -0.07152 -0.06445 -0.11106 0.00695 -0.13247 64 2S 0.09418 -0.03088 0.02661 -0.02262 0.14485 65 7 C 1S 0.03415 0.09823 0.01673 -0.02486 -0.03179 66 2S 0.01189 0.30061 0.03263 0.09100 0.02876 67 2PX -0.05887 -0.02230 -0.02889 0.07517 0.00748 68 2PY -0.28022 0.22315 -0.07169 0.04770 -0.26005 69 2PZ 0.31075 0.14281 0.04406 -0.24037 0.02421 70 3S -0.97785 -5.02754 -0.68536 1.02121 0.61990 71 3PX -0.11725 -0.58163 -0.31114 0.10578 -0.14312 72 3PY -0.03662 1.51008 -0.19777 0.40695 -0.46491 73 3PZ 0.54197 1.79941 0.53062 -0.47002 0.13016 74 4XX 0.27202 0.60337 0.01122 -0.11523 -0.16680 75 4YY -0.12363 -0.52880 0.12834 -0.21166 0.48034 76 4ZZ -0.17615 -0.09117 -0.07249 0.44488 -0.32374 77 4XY -0.06292 0.11807 -0.26703 0.07489 0.30668 78 4XZ -0.01329 0.27535 0.31269 -0.26529 -0.09531 79 4YZ 0.38464 -0.21217 0.24062 -0.17000 -0.00789 80 8 H 1S -0.10213 0.23669 -0.04237 -0.12052 0.05006 81 2S -0.06385 -0.54338 -0.05472 0.11282 -0.04455 82 9 C 1S 0.03413 -0.09824 -0.01673 -0.02483 0.03180 83 2S 0.01168 -0.30057 -0.03262 0.09098 -0.02872 84 2PX -0.05897 0.02223 0.02893 0.07515 -0.00741 85 2PY 0.28023 0.22314 -0.07150 -0.04756 -0.26003 86 2PZ 0.31084 -0.14283 -0.04405 -0.24030 -0.02427 87 3S -0.97673 5.02789 0.68566 1.02026 -0.62016 88 3PX -0.11733 0.58127 0.31121 0.10553 0.14321 89 3PY 0.03709 1.51067 -0.19788 -0.40667 -0.46481 90 3PZ 0.54172 -1.79922 -0.53080 -0.46954 -0.13015 91 4XX 0.27180 -0.60350 -0.01100 -0.11510 0.16666 92 4YY -0.12323 0.52894 -0.12889 -0.21170 -0.48016 93 4ZZ -0.17625 0.09115 0.07295 0.44489 0.32368 94 4XY 0.06336 0.11773 -0.26692 -0.07459 0.30691 95 4XZ -0.01291 -0.27531 -0.31308 -0.26502 0.09544 96 4YZ -0.38483 -0.21204 0.24034 0.16949 -0.00812 97 10 H 1S -0.10221 -0.23669 0.04217 -0.12054 -0.05005 98 2S -0.06372 0.54342 0.05482 0.11275 0.04452 99 11 H 1S 0.21211 0.07819 0.05469 0.12655 -0.00994 100 2S 0.01095 -0.32958 -0.18033 -0.07045 -0.05780 101 12 H 1S 0.21215 -0.07818 -0.05437 0.12661 0.00995 102 2S 0.01090 0.32946 0.18025 -0.07064 0.05784 103 13 C 1S 0.02388 -0.03326 0.04120 0.03994 -0.00895 104 2S -0.03236 -0.11054 -0.09434 -0.08820 0.10491 105 2PX 0.09880 -0.07558 -0.02214 0.13929 -0.11308 106 2PY 0.10506 0.03630 -0.20034 0.05931 -0.08079 107 2PZ -0.10329 0.06906 0.00102 -0.13514 0.07844 108 3S -0.42201 1.90158 -0.33852 -0.74401 0.19146 109 3PX 0.21717 -0.22260 -0.09193 0.26653 -0.00230 110 3PY -0.01050 0.55274 -0.58806 0.23431 -0.51699 111 3PZ -0.14169 0.36574 0.32563 -0.26564 0.41863 112 4XX -0.03603 0.00315 0.40772 -0.05015 0.02409 113 4YY -0.03359 0.12022 -0.64055 0.13772 -0.21798 114 4ZZ 0.14022 -0.16686 0.38170 -0.00662 0.12904 115 4XY -0.17685 -0.07102 -0.09537 -0.16366 0.20609 116 4XZ 0.16103 0.00143 -0.01961 0.31303 -0.22955 117 4YZ 0.12550 0.05699 0.16656 0.19241 -0.27291 118 14 H 1S -0.04855 -0.11853 -0.13751 -0.01472 0.01271 119 2S -0.02623 -0.00986 0.01618 0.00720 -0.16677 120 15 H 1S -0.06003 -0.00901 -0.10636 -0.05575 0.09909 121 2S 0.05514 -0.06565 0.07646 -0.01121 -0.02803 122 16 C 1S 0.02391 0.03325 -0.04114 0.03999 0.00895 123 2S -0.03256 0.11050 0.09418 -0.08824 -0.10495 124 2PX 0.09886 0.07555 0.02238 0.13930 0.11312 125 2PY -0.10489 0.03637 -0.20047 -0.05904 -0.08075 126 2PZ -0.10333 -0.06902 -0.00132 -0.13512 -0.07846 127 3S -0.42209 -1.90128 0.33749 -0.74453 -0.19143 128 3PX 0.21702 0.22244 0.09243 0.26656 0.00244 129 3PY 0.01090 0.55290 -0.58817 -0.23356 -0.51681 130 3PZ -0.14155 -0.36536 -0.32622 -0.26544 -0.41884 131 4XX -0.03599 -0.00316 -0.40777 -0.04997 -0.02418 132 4YY -0.03385 -0.12029 0.64055 0.13726 0.21821 133 4ZZ 0.14058 0.16692 -0.38150 -0.00621 -0.12916 134 4XY 0.17694 -0.07104 -0.09527 0.16363 0.20602 135 4XZ 0.16108 -0.00155 0.01997 0.31313 0.22971 136 4YZ -0.12563 0.05685 0.16671 -0.19246 -0.27272 137 17 H 1S -0.04859 0.11854 0.13746 -0.01481 -0.01273 138 2S -0.02619 0.00985 -0.01618 0.00724 0.16676 139 18 H 1S -0.06019 0.00898 0.10625 -0.05589 -0.09909 140 2S 0.05516 0.06569 -0.07644 -0.01117 0.02802 141 19 C 1S -0.01815 -0.00001 0.00000 0.00097 -0.00001 142 2S 0.09367 -0.00003 0.00002 0.00619 0.00000 143 2PX 0.13577 0.00003 0.00002 -0.00720 0.00001 144 2PY -0.00009 0.20435 -0.03166 0.00008 0.25247 145 2PZ -0.06348 -0.00001 0.00000 0.00815 0.00002 146 3S 0.55713 0.00034 0.00005 0.01177 0.00011 147 3PX 0.27129 0.00021 0.00000 -0.05001 0.00003 148 3PY -0.00012 0.27737 0.03402 0.00002 0.31163 149 3PZ -0.05907 0.00006 -0.00002 -0.00061 -0.00002 150 4XX 0.13476 0.00007 0.00002 -0.04554 -0.00001 151 4YY -0.07093 0.00000 0.00000 0.02721 0.00006 152 4ZZ -0.08714 -0.00007 -0.00002 -0.00994 -0.00007 153 4XY -0.00012 0.24089 -0.02568 0.00007 0.30108 154 4XZ -0.13241 -0.00003 0.00000 0.02870 0.00003 155 4YZ 0.00002 -0.18621 -0.04127 0.00001 -0.17883 156 20 H 1S -0.02427 -0.00003 0.00001 0.00772 0.00002 157 2S -0.03194 -0.00004 -0.00001 -0.01805 -0.00001 158 21 H 1S -0.00397 0.00000 -0.00001 0.00059 -0.00001 159 2S 0.00095 0.00005 -0.00001 -0.03054 -0.00001 160 22 O 1S 0.01343 0.02873 0.00078 0.00859 0.01842 161 2S 0.22253 0.12059 -0.13249 0.02282 0.17875 162 2PX -0.00281 -0.04676 -0.03851 -0.01589 -0.03128 163 2PY -0.02113 0.02673 0.01905 -0.00302 0.01287 164 2PZ -0.00243 -0.00458 0.01575 0.00279 0.01092 165 3S -0.73500 -0.60952 0.29383 -0.16322 -0.56053 166 3PX -0.03792 0.14279 0.14029 -0.05264 0.18023 167 3PY 0.31312 0.21052 -0.11290 0.03594 0.24517 168 3PZ 0.03280 0.08061 -0.06895 0.06915 0.02531 169 4XX 0.07708 0.03774 0.00157 -0.03441 0.04859 170 4YY -0.15842 -0.09919 0.00943 0.07955 -0.15069 171 4ZZ 0.14244 0.17453 -0.00740 -0.00103 0.11930 172 4XY -0.00322 -0.10306 -0.03275 0.04741 -0.12660 173 4XZ 0.02786 0.10518 -0.07222 0.08326 0.09633 174 4YZ -0.02021 -0.05596 -0.00450 -0.02039 -0.04126 175 23 O 1S 0.01345 -0.02872 -0.00077 0.00858 -0.01841 176 2S 0.22260 -0.12033 0.13254 0.02253 -0.17868 177 2PX -0.00285 0.04677 0.03849 -0.01591 0.03128 178 2PY 0.02111 0.02676 0.01906 0.00298 0.01288 179 2PZ -0.00240 0.00459 -0.01576 0.00281 -0.01093 180 3S -0.73524 0.60877 -0.29416 -0.16235 0.56030 181 3PX -0.03770 -0.14287 -0.14034 -0.05245 -0.18024 182 3PY -0.31329 0.21024 -0.11302 -0.03559 0.24509 183 3PZ 0.03273 -0.08065 0.06902 0.06900 -0.02525 184 4XX 0.07720 -0.03766 -0.00155 -0.03444 -0.04858 185 4YY -0.15854 0.09905 -0.00941 0.07961 0.15068 186 4ZZ 0.14247 -0.17444 0.00745 -0.00110 -0.11925 187 4XY 0.00331 -0.10307 -0.03280 -0.04738 -0.12657 188 4XZ 0.02802 -0.10521 0.07229 0.08307 -0.09631 189 4YZ 0.02017 -0.05594 -0.00449 0.02040 -0.04125 171 172 173 174 175 V V V V V Eigenvalues -- 2.75476 2.76760 2.80344 2.88868 2.89674 1 1 C 1S 0.01734 0.02571 -0.10055 0.00379 0.02888 2 2S -0.00465 -0.06331 -0.63347 0.20387 -0.20250 3 2PX 0.02889 0.22955 -0.24538 0.13335 0.32568 4 2PY 0.27662 -0.17640 -0.24861 -0.23415 -0.09433 5 2PZ 0.02602 -0.18635 0.01821 -0.07608 -0.23170 6 3S -0.62452 -0.64800 5.69020 -0.65432 -0.96009 7 3PX -0.14740 0.23328 -0.84049 0.12376 0.41079 8 3PY 0.65902 -0.15158 -2.19823 0.18020 -0.30268 9 3PZ 0.16966 -0.24500 1.97453 -0.39403 -0.33764 10 4XX 0.38250 0.02181 -0.14746 -0.16457 -0.23922 11 4YY -0.60735 -0.04200 0.44199 0.44613 0.21136 12 4ZZ 0.10281 0.01681 -0.14856 -0.30429 -0.04815 13 4XY 0.04843 0.21676 0.03102 -0.44334 0.14637 14 4XZ 0.09797 0.22498 -0.35911 0.19101 0.38374 15 4YZ 0.21443 -0.23314 -0.20342 0.54153 -0.09642 16 2 C 1S 0.06144 -0.00200 0.03630 -0.00857 -0.00695 17 2S 0.71510 -0.02016 0.69332 -0.23845 -0.03808 18 2PX -0.09118 0.01405 -0.01618 -0.00756 0.00013 19 2PY 0.00829 0.02065 -0.09561 0.01194 0.01431 20 2PZ -0.07772 -0.05718 0.03398 0.06627 -0.02101 21 3S -3.71257 -0.05177 -1.82086 0.73253 0.16601 22 3PX -0.30061 0.05140 0.25775 -0.09304 0.08931 23 3PY 1.68683 0.06009 0.93150 -0.35439 -0.08030 24 3PZ -0.04705 -0.21164 -0.13341 0.13893 -0.23546 25 4XX 0.04662 0.05624 -0.13152 0.00859 0.02635 26 4YY -0.18333 -0.01417 -0.00446 0.03830 -0.02707 27 4ZZ -0.07055 -0.06618 -0.01629 0.06537 -0.01411 28 4XY 0.15332 -0.04115 -0.13479 0.04445 -0.03978 29 4XZ 0.37433 0.02755 0.04912 -0.01284 -0.01005 30 4YZ 0.12638 0.08843 0.02980 -0.09286 0.06219 31 3 C 1S -0.06144 -0.00200 -0.03630 0.00855 -0.00699 32 2S -0.71500 -0.02020 -0.69328 0.23835 -0.03905 33 2PX 0.09116 0.01406 0.01624 0.00755 0.00013 34 2PY 0.00835 -0.02063 -0.09557 0.01189 -0.01435 35 2PZ 0.07775 -0.05718 -0.03391 -0.06636 -0.02079 36 3S 3.71283 -0.05164 1.82077 -0.73206 0.16897 37 3PX 0.30018 0.05133 -0.25790 0.09344 0.08888 38 3PY 1.68716 -0.06001 0.93151 -0.35407 0.08173 39 3PZ 0.04758 -0.21158 0.13382 -0.13990 -0.23494 40 4XX -0.04683 0.05618 0.13143 -0.00850 0.02638 41 4YY 0.18336 -0.01408 0.00442 -0.03838 -0.02690 42 4ZZ 0.07074 -0.06620 0.01645 -0.06547 -0.01390 43 4XY 0.15332 0.04114 -0.13479 0.04460 0.03963 44 4XZ -0.37452 0.02760 -0.04923 0.01287 -0.01007 45 4YZ 0.12635 -0.08844 0.02992 -0.09310 -0.06191 46 4 C 1S -0.01734 0.02571 0.10054 -0.00368 0.02890 47 2S 0.00446 -0.06336 0.63331 -0.20457 -0.20172 48 2PX -0.02884 0.22954 0.24532 -0.13219 0.32617 49 2PY 0.27659 0.17642 -0.24860 -0.23382 0.09512 50 2PZ -0.02599 -0.18636 -0.01828 0.07520 -0.23199 51 3S 0.62468 -0.64784 -5.68977 0.65084 -0.96305 52 3PX 0.14746 0.23310 0.84040 -0.12229 0.41120 53 3PY 0.65917 0.15157 -2.19801 0.18123 0.30184 54 3PZ -0.16939 -0.24484 -1.97490 0.39287 -0.33922 55 4XX -0.38249 0.02198 0.14758 0.16365 -0.23972 56 4YY 0.60733 -0.04212 -0.44195 -0.44554 0.21276 57 4ZZ -0.10272 0.01674 0.14846 0.30435 -0.04922 58 4XY 0.04847 -0.21666 0.03088 -0.44390 -0.14490 59 4XZ -0.09797 0.22494 0.35913 -0.18973 0.38442 60 4YZ 0.21465 0.23315 -0.20362 0.54174 0.09450 61 5 H 1S 0.19027 -0.04267 -0.15243 0.32099 0.04645 62 2S -0.17925 0.04743 0.67136 -0.26501 0.01419 63 6 H 1S -0.19030 -0.04261 0.15245 -0.32087 0.04762 64 2S 0.17932 0.04744 -0.67148 0.26510 0.01319 65 7 C 1S -0.04008 -0.00683 0.00408 0.00282 -0.00578 66 2S -0.23146 -0.07709 0.23612 -0.02883 0.00812 67 2PX 0.01058 0.01543 -0.00220 -0.01023 -0.00753 68 2PY 0.10300 0.04742 -0.00634 -0.06861 0.00465 69 2PZ -0.13175 -0.04095 -0.08855 0.06090 -0.01941 70 3S 2.98576 0.29180 0.54837 -0.35810 0.15369 71 3PX 0.51835 0.01625 0.20593 -0.09558 0.01442 72 3PY -0.56369 0.02839 0.05753 -0.11431 0.07319 73 3PZ -1.49689 -0.16242 -0.28897 0.30967 -0.06362 74 4XX -0.19128 -0.03664 -0.04919 0.01630 -0.01641 75 4YY -0.14197 0.00689 0.04342 0.10192 -0.02384 76 4ZZ 0.31686 0.07770 -0.04171 -0.10138 0.03019 77 4XY -0.17777 0.01887 -0.14247 0.00252 0.00836 78 4XZ -0.08875 -0.00776 0.02220 0.02960 0.00267 79 4YZ 0.04735 -0.05936 0.03045 0.04498 -0.02835 80 8 H 1S -0.10432 0.00499 -0.00489 0.00117 -0.00084 81 2S 0.36887 0.02758 0.07078 -0.05300 0.00975 82 9 C 1S 0.04009 -0.00681 -0.00407 -0.00284 -0.00577 83 2S 0.23156 -0.07700 -0.23620 0.02884 0.00797 84 2PX -0.01062 0.01544 0.00220 0.01022 -0.00756 85 2PY 0.10305 -0.04749 -0.00631 -0.06862 -0.00443 86 2PZ 0.13184 -0.04098 0.08864 -0.06101 -0.01920 87 3S -2.98611 0.29114 -0.54853 0.35876 0.15235 88 3PX -0.51825 0.01630 -0.20603 0.09568 0.01407 89 3PY -0.56425 -0.02856 0.05743 -0.11450 -0.07270 90 3PZ 1.49697 -0.16228 0.28910 -0.30997 -0.06245 91 4XX 0.19143 -0.03654 0.04931 -0.01637 -0.01633 92 4YY 0.14181 0.00670 -0.04348 -0.10203 -0.02353 93 4ZZ -0.31692 0.07777 0.04164 0.10154 0.02988 94 4XY -0.17776 -0.01886 -0.14242 0.00253 -0.00838 95 4XZ 0.08870 -0.00779 -0.02219 -0.02962 0.00273 96 4YZ 0.04741 0.05937 0.03032 0.04503 0.02816 97 10 H 1S 0.10430 0.00501 0.00489 -0.00118 -0.00086 98 2S -0.36893 0.02756 -0.07083 0.05304 0.00955 99 11 H 1S -0.12090 -0.01525 0.00926 0.01748 0.00364 100 2S 0.40320 -0.00158 0.13124 -0.08967 0.03060 101 12 H 1S 0.12092 -0.01522 -0.00922 -0.01745 0.00373 102 2S -0.40314 -0.00154 -0.13119 0.08978 0.03029 103 13 C 1S 0.04109 0.00380 0.02651 -0.00785 0.00900 104 2S 0.30566 0.06477 0.18178 -0.03279 0.08230 105 2PX 0.09186 -0.00982 0.04022 -0.02266 -0.00195 106 2PY 0.10029 0.00972 -0.03298 0.01456 0.02568 107 2PZ -0.12911 -0.00321 -0.02933 0.00375 -0.01685 108 3S -2.31001 -0.15606 -1.41797 0.41423 -0.29794 109 3PX 0.86217 0.11197 0.16058 0.05322 0.17926 110 3PY -0.06820 0.03089 -0.48399 0.12859 0.02523 111 3PZ -0.59074 -0.04373 -0.19851 0.06217 -0.06554 112 4XX -0.10751 -0.00544 0.06037 -0.00161 -0.02324 113 4YY 0.28575 0.01128 -0.13280 0.03261 0.01670 114 4ZZ -0.18443 -0.03001 0.05840 -0.04678 -0.00436 115 4XY -0.05998 -0.02087 -0.00152 -0.00811 -0.02346 116 4XZ 0.23445 0.03200 -0.01070 0.03185 0.03957 117 4YZ 0.06931 0.00251 -0.01768 0.01269 0.00449 118 14 H 1S 0.04771 -0.00820 0.04931 -0.04263 -0.00114 119 2S -0.04719 -0.02372 0.06048 -0.05321 -0.03988 120 15 H 1S 0.15923 0.03401 0.04608 0.00630 0.03494 121 2S 0.02302 -0.04115 0.01941 -0.03658 -0.02674 122 16 C 1S -0.04108 0.00380 -0.02651 0.00788 0.00897 123 2S -0.30570 0.06480 -0.18170 0.03305 0.08214 124 2PX -0.09187 -0.00981 -0.04024 0.02266 -0.00202 125 2PY 0.10020 -0.00972 -0.03301 0.01448 -0.02572 126 2PZ 0.12911 -0.00322 0.02933 -0.00380 -0.01684 127 3S 2.30998 -0.15621 1.41797 -0.41525 -0.29628 128 3PX -0.86222 0.11197 -0.16054 -0.05261 0.17933 129 3PY -0.06852 -0.03089 -0.48404 0.12851 -0.02570 130 3PZ 0.59048 -0.04375 0.19829 -0.06234 -0.06525 131 4XX 0.10763 -0.00544 -0.06038 0.00154 -0.02327 132 4YY -0.28580 0.01130 0.13277 -0.03255 0.01683 133 4ZZ 0.18437 -0.03002 -0.05840 0.04678 -0.00450 134 4XY -0.05978 0.02088 -0.00155 -0.00802 0.02347 135 4XZ -0.23445 0.03203 0.01069 -0.03173 0.03968 136 4YZ 0.06901 -0.00252 -0.01756 0.01263 -0.00452 137 17 H 1S -0.04774 -0.00819 -0.04932 0.04263 -0.00128 138 2S 0.04721 -0.02367 -0.06047 0.05306 -0.04003 139 18 H 1S -0.15923 0.03401 -0.04607 -0.00618 0.03493 140 2S -0.02310 -0.04114 -0.01940 0.03649 -0.02683 141 19 C 1S -0.00001 0.02963 -0.00001 -0.00013 -0.07565 142 2S 0.00005 -0.04875 -0.00003 0.00039 0.24779 143 2PX 0.00004 -0.10812 -0.00002 0.00068 0.41024 144 2PY 0.32341 -0.00001 0.68802 0.28792 -0.00054 145 2PZ 0.00001 0.03157 0.00006 -0.00022 -0.13365 146 3S 0.00019 -0.80426 0.00014 0.00357 2.09084 147 3PX 0.00005 -0.01688 0.00000 0.00083 0.48073 148 3PY 0.36175 -0.00003 0.41778 0.31168 -0.00058 149 3PZ -0.00001 -0.00429 -0.00010 -0.00019 -0.13876 150 4XX 0.00004 0.49021 -0.00003 -0.00026 -0.14639 151 4YY 0.00000 -0.73190 0.00001 0.00099 0.57311 152 4ZZ -0.00009 0.30945 -0.00004 -0.00077 -0.45022 153 4XY 0.37880 0.00000 0.64645 0.27627 -0.00050 154 4XZ 0.00003 -0.07895 0.00003 -0.00006 -0.03935 155 4YZ -0.21394 -0.00005 -0.24206 0.02133 0.00006 156 20 H 1S 0.00002 -0.06419 0.00001 0.00002 0.01021 157 2S -0.00001 0.18123 0.00004 -0.00031 -0.17269 158 21 H 1S -0.00002 -0.09588 -0.00002 -0.00009 -0.05684 159 2S -0.00001 0.19041 -0.00005 -0.00021 -0.12893 160 22 O 1S 0.01467 -0.04985 0.04006 0.02617 0.00105 161 2S 0.26086 -0.36224 0.94375 -0.06565 -0.02133 162 2PX -0.01768 -0.00625 0.05331 -0.03056 -0.04148 163 2PY 0.02367 -0.07158 -0.04095 0.03651 -0.04503 164 2PZ 0.01769 -0.00743 -0.00703 0.02104 0.02908 165 3S -0.82424 1.47235 -3.20303 -0.03554 0.05338 166 3PX 0.14440 0.21239 -0.49542 0.33566 1.16765 167 3PY 0.28311 -0.22313 1.09306 -0.06546 0.40337 168 3PZ -0.00197 -0.21686 0.27012 -0.14523 -0.74023 169 4XX 0.04783 0.43926 -0.08280 0.00762 0.13001 170 4YY -0.17875 -0.49110 -0.28934 0.16214 -0.29289 171 4ZZ 0.09574 -0.15910 0.39869 0.01253 0.23141 172 4XY -0.21367 0.17155 -0.17561 -0.45842 -0.72792 173 4XZ 0.04522 -0.50869 0.22183 0.15548 -0.27789 174 4YZ -0.02070 -0.04621 0.02964 0.26884 0.42457 175 23 O 1S -0.01466 -0.04985 -0.04006 -0.02617 0.00114 176 2S -0.26074 -0.36215 -0.94362 0.06552 -0.02157 177 2PX 0.01765 -0.00627 -0.05334 0.03042 -0.04157 178 2PY 0.02373 0.07158 -0.04090 0.03667 0.04489 179 2PZ -0.01768 -0.00742 0.00702 -0.02094 0.02915 180 3S 0.82389 1.47204 3.20278 0.03594 0.05329 181 3PX -0.14436 0.21235 0.49533 -0.33160 1.16897 182 3PY 0.28285 0.22308 1.09296 -0.06683 -0.40303 183 3PZ 0.00194 -0.21677 -0.26993 0.14261 -0.74090 184 4XX -0.04770 0.43934 0.08283 -0.00718 0.12996 185 4YY 0.17859 -0.49115 0.28928 -0.16328 -0.29220 186 4ZZ -0.09566 -0.15907 -0.39863 -0.01162 0.23143 187 4XY -0.21367 -0.17141 -0.17569 -0.45589 0.72961 188 4XZ -0.04529 -0.50870 -0.22188 -0.15659 -0.27726 189 4YZ -0.02070 0.04617 0.02975 0.26738 -0.42561 176 177 178 179 180 V V V V V Eigenvalues -- 2.94339 3.13275 3.13759 4.01189 4.12430 1 1 C 1S -0.00367 -0.05431 -0.03784 0.00130 -0.08565 2 2S -0.00779 -0.11705 -0.14655 0.15156 0.86207 3 2PX 0.01491 -0.28886 -0.27643 0.06702 0.15721 4 2PY -0.01929 0.18220 0.14692 -0.04209 0.10548 5 2PZ -0.00820 0.16420 0.12553 0.02320 -0.05913 6 3S 0.26713 2.62299 2.09102 -0.95664 -2.92166 7 3PX -0.17793 -0.84766 -0.76583 0.33920 1.42638 8 3PY -0.16209 -0.37586 -0.22316 -0.07587 0.59858 9 3PZ 0.15796 1.37905 1.23433 -0.43861 -1.69741 10 4XX -0.01335 0.19926 0.17176 0.01443 -0.47228 11 4YY 0.04304 -0.19536 -0.14109 -0.01767 -0.53102 12 4ZZ -0.02464 -0.01164 0.04003 0.01138 -0.40149 13 4XY -0.08450 -0.33213 -0.31383 -0.07763 -0.00810 14 4XZ 0.00131 -0.36021 -0.34562 0.05414 0.15235 15 4YZ 0.10920 0.26994 0.22180 0.06951 0.01164 16 2 C 1S 0.00654 0.05214 -0.02006 0.02128 0.00008 17 2S -0.09691 0.35676 0.32879 -0.35008 -0.48626 18 2PX 0.12173 -0.00972 -0.02296 -0.00071 0.00830 19 2PY 0.12842 0.00602 -0.09204 0.01534 0.00338 20 2PZ -0.31019 -0.10866 0.17189 0.01093 0.03418 21 3S -0.71208 -2.19386 0.31180 0.34437 1.33361 22 3PX 0.58023 -0.09685 0.21528 0.02631 -0.03056 23 3PY 0.20505 1.00304 -0.07155 -0.22754 -0.79756 24 3PZ -1.32168 0.06944 0.12072 -0.14616 -0.03002 25 4XX 0.20205 -0.04294 -0.10827 0.15654 0.15368 26 4YY -0.06430 0.29934 -0.37321 0.12153 0.12393 27 4ZZ -0.21654 -0.32936 0.32785 0.15161 0.17878 28 4XY -0.24062 -0.02028 -0.00158 -0.00232 0.00897 29 4XZ -0.06505 0.27487 -0.27233 -0.01693 -0.08279 30 4YZ 0.56788 -0.01043 -0.00982 0.02038 -0.01424 31 3 C 1S -0.00654 -0.05214 0.02007 0.02128 -0.00081 32 2S 0.09688 -0.35676 -0.32879 -0.35006 0.49065 33 2PX -0.12177 0.00975 0.02302 -0.00068 -0.00820 34 2PY 0.12831 0.00602 -0.09200 -0.01532 0.00366 35 2PZ 0.31023 0.10870 -0.17192 0.01094 -0.03392 36 3S 0.71220 2.19384 -0.31209 0.34422 -1.33168 37 3PX -0.58019 0.09657 -0.21522 0.02607 0.03096 38 3PY 0.20457 1.00316 -0.07163 0.22744 -0.79755 39 3PZ 1.32178 -0.06907 -0.12058 -0.14594 0.02933 40 4XX -0.20189 0.04285 0.10828 0.15652 -0.15614 41 4YY 0.06397 -0.29931 0.37327 0.12156 -0.12681 42 4ZZ 0.21672 0.32946 -0.32788 0.15162 -0.18096 43 4XY -0.24069 -0.02014 -0.00175 0.00232 0.00917 44 4XZ 0.06485 -0.27492 0.27232 -0.01693 0.08239 45 4YZ 0.56789 -0.01065 -0.00955 -0.02037 -0.01425 46 4 C 1S 0.00368 0.05430 0.03783 0.00130 0.08457 47 2S 0.00779 0.11691 0.14640 0.15131 -0.85475 48 2PX -0.01487 0.28886 0.27642 0.06699 -0.15685 49 2PY -0.01928 0.18223 0.14695 0.04209 0.10591 50 2PZ 0.00816 -0.16422 -0.12556 0.02321 0.05900 51 3S -0.26733 -2.62277 -2.09078 -0.95612 2.92351 52 3PX 0.17793 0.84765 0.76585 0.33904 -1.42638 53 3PY -0.16196 -0.37566 -0.22304 0.07614 0.59829 54 3PZ -0.15801 -1.37910 -1.23436 -0.43836 1.69719 55 4XX 0.01333 -0.19919 -0.17172 0.01453 0.46768 56 4YY -0.04307 0.19530 0.14104 -0.01754 0.52704 57 4ZZ 0.02469 0.01168 -0.04001 0.01146 0.39713 58 4XY -0.08452 -0.33217 -0.31389 0.07763 -0.00818 59 4XZ -0.00129 0.36017 0.34559 0.05410 -0.15219 60 4YZ 0.10921 0.26998 0.22184 -0.06954 0.01168 61 5 H 1S 0.08594 0.13710 0.10036 0.08415 0.01901 62 2S 0.01996 0.20309 0.21255 -0.07801 -0.50178 63 6 H 1S -0.08593 -0.13710 -0.10038 0.08415 -0.01849 64 2S -0.01992 -0.20315 -0.21261 -0.07791 0.50092 65 7 C 1S -0.00195 -0.03548 0.04247 0.01066 -0.02474 66 2S 0.01620 0.24353 0.02660 -0.10596 0.30123 67 2PX 0.06391 0.00055 -0.00423 -0.01505 -0.03556 68 2PY 0.40661 -0.03709 0.05011 0.00439 0.02128 69 2PZ -0.24600 -0.10815 0.05043 0.02212 0.05301 70 3S 0.21728 1.38601 -1.17534 -0.05906 -0.98056 71 3PX 0.16105 0.34377 -0.13368 -0.01885 -0.10297 72 3PY 1.38282 -0.31131 0.32637 -0.00333 0.27398 73 3PZ -0.97324 -0.63039 0.45331 0.03582 0.48325 74 4XX 0.00471 -0.24477 0.22824 0.06182 -0.06988 75 4YY -0.64532 0.23517 -0.28345 0.04558 -0.22640 76 4ZZ 0.62287 -0.15412 0.09401 0.01991 -0.19308 77 4XY 0.13867 0.05696 -0.14523 0.01291 -0.00187 78 4XZ -0.18784 0.05275 -0.07177 0.02766 0.03250 79 4YZ -0.36694 -0.47044 0.54553 0.00451 0.02979 80 8 H 1S -0.00507 0.21493 -0.21424 0.00757 0.02708 81 2S 0.02163 0.06652 0.00724 -0.00072 -0.14090 82 9 C 1S 0.00194 0.03548 -0.04247 0.01066 0.02367 83 2S -0.01623 -0.24356 -0.02658 -0.10578 -0.29380 84 2PX -0.06404 -0.00053 0.00423 -0.01505 0.03567 85 2PY 0.40652 -0.03708 0.05010 -0.00441 0.02159 86 2PZ 0.24611 0.10818 -0.05043 0.02213 -0.05312 87 3S -0.21733 -1.38619 1.17533 -0.05937 0.98290 88 3PX -0.16147 -0.34371 0.13357 -0.01875 0.10259 89 3PY 1.38258 -0.31152 0.32657 0.00329 0.27375 90 3PZ 0.97358 0.63038 -0.45323 0.03589 -0.48274 91 4XX -0.00479 0.24477 -0.22818 0.06180 0.06569 92 4YY 0.64557 -0.23492 0.28315 0.04548 0.22244 93 4ZZ -0.62303 0.15389 -0.09379 0.01983 0.18887 94 4XY 0.13839 0.05714 -0.14544 -0.01290 -0.00195 95 4XZ 0.18800 -0.05257 0.07157 0.02765 -0.03247 96 4YZ -0.36650 -0.47063 0.54567 -0.00450 0.02983 97 10 H 1S 0.00508 -0.21493 0.21425 0.00761 -0.02664 98 2S -0.02161 -0.06653 -0.00724 -0.00072 0.13978 99 11 H 1S -0.01991 0.12509 -0.16474 -0.01644 0.00072 100 2S 0.04839 0.11949 0.09076 0.10142 -0.20483 101 12 H 1S 0.01989 -0.12509 0.16474 -0.01641 -0.00032 102 2S -0.04840 -0.11946 -0.09076 0.10147 0.20413 103 13 C 1S -0.00079 0.04247 -0.01459 -0.00350 0.01348 104 2S 0.02986 0.23141 0.15379 0.15357 -0.52685 105 2PX -0.07577 0.06202 -0.06468 0.01316 0.00692 106 2PY -0.12479 0.03607 -0.03853 0.02596 0.00344 107 2PZ 0.08793 -0.08295 0.04304 -0.02070 0.05047 108 3S 0.15504 -1.84648 0.02609 -0.26532 1.18679 109 3PX -0.49719 0.57163 0.12140 0.15409 -0.62662 110 3PY -0.75729 -0.29839 -0.13953 0.01250 0.38937 111 3PZ 0.25174 -0.29502 0.04177 -0.08364 0.13360 112 4XX 0.18929 -0.02237 0.00556 -0.07038 0.16905 113 4YY -0.36482 -0.03027 0.00697 -0.03278 0.20637 114 4ZZ 0.18382 0.05659 -0.13579 -0.05668 0.18693 115 4XY 0.07618 -0.15449 0.18487 -0.01806 0.00120 116 4XZ -0.22093 0.11094 -0.06742 0.04176 -0.05873 117 4YZ -0.09487 0.12353 -0.17081 0.00164 -0.00200 118 14 H 1S 0.01129 0.01643 0.00715 0.00451 -0.00929 119 2S 0.03331 -0.02629 -0.06466 -0.02365 0.18321 120 15 H 1S -0.02204 0.07018 0.10054 0.03223 -0.12387 121 2S -0.02854 0.04628 -0.10959 -0.02983 0.03663 122 16 C 1S 0.00079 -0.04247 0.01459 -0.00350 -0.01460 123 2S -0.02983 -0.23143 -0.15378 0.15370 0.53394 124 2PX 0.07581 -0.06204 0.06469 0.01319 -0.00696 125 2PY -0.12475 0.03602 -0.03848 -0.02595 0.00328 126 2PZ -0.08795 0.08295 -0.04302 -0.02071 -0.05049 127 3S -0.15506 1.84655 -0.02593 -0.26563 -1.18391 128 3PX 0.49734 -0.57168 -0.12144 0.15415 0.62725 129 3PY -0.75710 -0.29856 -0.13951 -0.01249 0.38971 130 3PZ -0.25201 0.29477 -0.04181 -0.08373 -0.13363 131 4XX -0.18939 0.02248 -0.00566 -0.07046 -0.17357 132 4YY 0.36489 0.03013 -0.00682 -0.03282 -0.21024 133 4ZZ -0.18381 -0.05656 0.13571 -0.05672 -0.19135 134 4XY 0.07601 -0.15445 0.18484 0.01804 0.00113 135 4XZ 0.22099 -0.11100 0.06748 0.04177 0.05871 136 4YZ -0.09457 0.12352 -0.17083 -0.00162 -0.00193 137 17 H 1S -0.01128 -0.01645 -0.00715 0.00453 0.00976 138 2S -0.03330 0.02633 0.06467 -0.02361 -0.18455 139 18 H 1S 0.02203 -0.07018 -0.10056 0.03224 0.12432 140 2S 0.02852 -0.04633 0.10958 -0.02981 -0.03758 141 19 C 1S 0.00000 0.00000 0.00000 -0.12394 0.00019 142 2S 0.00000 0.00004 0.00003 0.95554 -0.00070 143 2PX 0.00000 0.00004 0.00004 -0.16550 -0.00007 144 2PY 0.05142 -0.24417 -0.21432 -0.00001 -0.05152 145 2PZ 0.00000 -0.00002 -0.00002 0.08561 0.00001 146 3S 0.00003 0.00007 0.00010 -2.06867 -0.00222 147 3PX 0.00000 0.00004 0.00004 -0.78669 -0.00054 148 3PY 0.04750 -0.62874 -0.54825 0.00003 -0.38788 149 3PZ -0.00001 -0.00009 -0.00009 0.18760 0.00050 150 4XX 0.00001 0.00004 0.00004 -0.59084 0.00053 151 4YY -0.00001 -0.00005 -0.00004 -0.37869 0.00065 152 4ZZ 0.00000 0.00002 0.00001 -0.54383 0.00065 153 4XY 0.03209 -0.31422 -0.27723 -0.00002 0.11058 154 4XZ 0.00000 -0.00004 -0.00003 0.03178 0.00013 155 4YZ 0.00779 0.13879 0.12361 0.00001 -0.00794 156 20 H 1S 0.00000 0.00000 0.00000 0.24394 0.00000 157 2S 0.00000 0.00003 0.00002 0.04116 0.00010 158 21 H 1S -0.00001 -0.00001 -0.00002 0.21768 0.00009 159 2S 0.00000 -0.00001 -0.00002 -0.05423 0.00028 160 22 O 1S 0.00818 -0.00902 -0.00164 -0.39385 -0.40284 161 2S 0.02819 0.37913 0.31955 -0.40225 -0.63421 162 2PX -0.02231 0.01398 0.00489 -0.04681 -0.04914 163 2PY -0.00407 0.02350 0.02238 0.13946 0.16612 164 2PZ 0.00995 0.01888 0.01592 0.04422 0.03962 165 3S -0.23017 -1.26334 -1.14295 4.81448 5.56414 166 3PX 0.00840 -1.19449 -1.04545 0.11575 0.85436 167 3PY 0.05895 0.01976 0.00976 -0.97382 -0.87204 168 3PZ 0.01638 0.65535 0.58403 -0.16608 -0.61648 169 4XX -0.00290 -0.35184 -0.29784 -1.26870 -1.15539 170 4YY 0.03983 0.25942 0.24347 -1.17527 -1.26462 171 4ZZ 0.00590 -0.19244 -0.14282 -1.33765 -1.38036 172 4XY -0.03955 0.36794 0.32402 0.09144 -0.14429 173 4XZ 0.03674 0.33595 0.30762 -0.08596 -0.24459 174 4YZ 0.02817 -0.19794 -0.16611 -0.00705 0.11726 175 23 O 1S -0.00818 0.00901 0.00164 -0.39387 0.40265 176 2S -0.02825 -0.37905 -0.31948 -0.40223 0.63374 177 2PX 0.02230 -0.01396 -0.00488 -0.04680 0.04938 178 2PY -0.00406 0.02351 0.02238 -0.13947 0.16606 179 2PZ -0.00995 -0.01888 -0.01593 0.04421 -0.03968 180 3S 0.23033 1.26322 1.14280 4.81453 -5.56103 181 3PX -0.00829 1.19446 1.04544 0.11555 -0.85423 182 3PY 0.05891 0.01977 0.00976 0.97384 -0.87107 183 3PZ -0.01644 -0.65543 -0.58410 -0.16589 0.61598 184 4XX 0.00295 0.35177 0.29778 -1.26879 1.15514 185 4YY -0.03989 -0.25944 -0.24348 -1.17533 1.26404 186 4ZZ -0.00589 0.19246 0.14286 -1.33770 1.37992 187 4XY -0.03955 0.36797 0.32407 -0.09145 -0.14406 188 4XZ -0.03680 -0.33593 -0.30762 -0.08595 0.24409 189 4YZ 0.02815 -0.19804 -0.16620 0.00709 0.11700 181 182 183 184 185 V V V V V Eigenvalues -- 4.12773 4.22312 4.28836 4.36076 4.37989 1 1 C 1S -0.18278 0.10059 0.09061 -0.27579 0.12023 2 2S 1.20522 -0.54867 -0.32815 1.45133 -0.95882 3 2PX 0.05523 -0.00618 -0.00601 0.02184 -0.01403 4 2PY -0.07594 0.05436 -0.01796 -0.04593 -0.08731 5 2PZ -0.02608 -0.00175 0.03051 -0.09475 0.02033 6 3S 0.36286 -0.35394 -0.20588 1.13133 -0.45513 7 3PX 0.00372 -0.20510 0.06650 0.03542 0.26308 8 3PY 0.02574 -0.09976 0.20184 0.04254 -0.03009 9 3PZ -0.07358 0.15696 -0.12820 0.19981 0.05436 10 4XX -0.75601 0.37142 0.27098 -1.08522 0.58676 11 4YY -0.66329 0.34409 0.26069 -0.94492 0.65252 12 4ZZ -0.73777 0.40180 0.32034 -1.06018 0.53438 13 4XY 0.02145 -0.03173 -0.01098 0.03348 -0.03563 14 4XZ 0.03245 -0.05200 0.02878 0.05812 -0.01304 15 4YZ 0.00118 0.01903 -0.02273 0.00516 0.00505 16 2 C 1S -0.10300 -0.11083 0.00691 0.03333 0.19963 17 2S 0.63395 0.56305 -0.06327 -0.05347 -0.75192 18 2PX 0.02042 0.05659 0.00894 0.00104 -0.02358 19 2PY -0.04704 0.03490 -0.02493 0.01995 -0.05238 20 2PZ 0.05360 -0.12200 0.04170 -0.05460 -0.08302 21 3S 0.21124 0.58904 -0.18190 -0.07775 -1.41478 22 3PX 0.02634 -0.18220 -0.07269 0.08899 -0.07507 23 3PY -0.01026 -0.05851 -0.00198 0.01334 0.65988 24 3PZ -0.05894 0.21453 0.05956 0.09844 -0.04528 25 4XX -0.35853 -0.33484 0.04026 0.04427 0.69393 26 4YY -0.40642 -0.44942 0.03335 0.11986 0.64292 27 4ZZ -0.28654 -0.45927 0.10200 0.00864 0.55231 28 4XY -0.03074 -0.04265 0.02453 -0.02964 0.02059 29 4XZ -0.07280 -0.01760 -0.01909 -0.00585 0.10666 30 4YZ -0.00646 0.11336 -0.04781 0.03080 0.03360 31 3 C 1S -0.10301 -0.11085 0.00689 0.03331 -0.19980 32 2S 0.63109 0.56289 -0.06309 -0.05340 0.75295 33 2PX 0.02046 0.05660 0.00892 0.00105 0.02357 34 2PY 0.04702 -0.03487 0.02491 -0.01997 -0.05246 35 2PZ 0.05381 -0.12200 0.04170 -0.05468 0.08300 36 3S 0.21944 0.58985 -0.18197 -0.07754 1.41583 37 3PX 0.02608 -0.18217 -0.07258 0.08902 0.07497 38 3PY 0.01516 0.05890 0.00189 -0.01325 0.65999 39 3PZ -0.05911 0.21463 0.05948 0.09838 0.04532 40 4XX -0.35768 -0.33485 0.04018 0.04423 -0.69464 41 4YY -0.40570 -0.44935 0.03322 0.11983 -0.64360 42 4ZZ -0.28549 -0.45927 0.10192 0.00852 -0.55303 43 4XY 0.03072 0.04268 -0.02453 0.02967 0.02058 44 4XZ -0.07332 -0.01762 -0.01909 -0.00584 -0.10659 45 4YZ 0.00648 -0.11337 0.04778 -0.03083 0.03353 46 4 C 1S -0.18333 0.10057 0.09063 -0.27582 -0.12019 47 2S 1.21074 -0.54846 -0.32822 1.45154 0.95871 48 2PX 0.05622 -0.00611 -0.00601 0.02186 0.01406 49 2PY 0.07527 -0.05438 0.01796 0.04593 -0.08733 50 2PZ -0.02643 -0.00179 0.03051 -0.09478 -0.02035 51 3S 0.34484 -0.35519 -0.20611 1.13159 0.45464 52 3PX 0.01260 -0.20442 0.06657 0.03532 -0.26305 53 3PY -0.02941 0.09956 -0.20194 -0.04237 -0.02991 54 3PZ -0.08422 0.15625 -0.12824 0.19994 -0.05443 55 4XX -0.75904 0.37129 0.27103 -1.08537 -0.58665 56 4YY -0.66670 0.34399 0.26074 -0.94507 -0.65240 57 4ZZ -0.74036 0.40170 0.32041 -1.06033 -0.53425 58 4XY -0.02141 0.03174 0.01097 -0.03347 -0.03562 59 4XZ 0.03341 -0.05194 0.02880 0.05812 0.01304 60 4YZ -0.00122 -0.01904 0.02272 -0.00511 0.00503 61 5 H 1S 0.08546 -0.01538 -0.08031 0.09930 -0.05364 62 2S -0.17731 0.25304 -0.01524 -0.23748 0.12483 63 6 H 1S 0.08557 -0.01538 -0.08031 0.09933 0.05367 64 2S -0.18047 0.25286 -0.01526 -0.23740 -0.12472 65 7 C 1S -0.19022 0.18108 -0.13467 0.18641 0.20252 66 2S 1.30176 -0.98165 0.76667 -0.99230 -1.24525 67 2PX 0.01602 0.02947 0.00633 -0.02438 -0.02506 68 2PY -0.05782 0.05012 -0.03795 0.02342 -0.15012 69 2PZ -0.00265 -0.11869 0.06639 -0.06850 -0.03166 70 3S 0.43081 -0.86318 0.39932 -0.65958 -0.31033 71 3PX -0.04789 -0.03728 -0.01640 0.04636 0.23229 72 3PY 0.06397 -0.04981 -0.01283 0.00357 0.07481 73 3PZ 0.06332 0.23138 -0.07153 0.11526 -0.35730 74 4XX -0.74198 0.69642 -0.51562 0.70838 0.78051 75 4YY -0.70113 0.61159 -0.47297 0.63276 0.97488 76 4ZZ -0.76182 0.75284 -0.54279 0.71391 0.76645 77 4XY 0.00398 0.02521 0.00236 -0.01239 -0.02202 78 4XZ 0.01003 -0.01211 0.02129 -0.03391 0.00278 79 4YZ 0.00248 -0.04908 0.01559 0.00419 -0.01325 80 8 H 1S 0.07584 -0.05787 0.06030 -0.08987 -0.04490 81 2S -0.19337 0.08330 -0.09691 0.16678 0.26639 82 9 C 1S -0.19037 0.18105 -0.13466 0.18652 -0.20250 83 2S 1.30362 -0.98137 0.76653 -0.99299 1.24512 84 2PX 0.01579 0.02948 0.00634 -0.02436 0.02513 85 2PY 0.05769 -0.05011 0.03795 -0.02334 -0.15018 86 2PZ -0.00231 -0.11868 0.06638 -0.06855 0.03155 87 3S 0.42480 -0.86373 0.39942 -0.66016 0.31010 88 3PX -0.04850 -0.03743 -0.01646 0.04633 -0.23234 89 3PY -0.06568 0.04961 0.01279 -0.00371 0.07470 90 3PZ 0.06628 0.23175 -0.07158 0.11531 0.35735 91 4XX -0.74241 0.69634 -0.51557 0.70878 -0.78042 92 4YY -0.70255 0.61136 -0.47287 0.63332 -0.97479 93 4ZZ -0.76301 0.75270 -0.54271 0.71437 -0.76631 94 4XY -0.00399 -0.02518 -0.00239 0.01241 -0.02196 95 4XZ 0.01023 -0.01211 0.02128 -0.03391 -0.00280 96 4YZ -0.00265 0.04902 -0.01555 -0.00419 -0.01324 97 10 H 1S 0.07601 -0.05786 0.06027 -0.08991 0.04491 98 2S -0.19424 0.08317 -0.09692 0.16685 -0.26635 99 11 H 1S 0.05965 0.04750 0.00787 -0.02033 0.08245 100 2S -0.08635 -0.12398 0.01696 0.03337 0.05223 101 12 H 1S 0.05965 0.04748 0.00784 -0.02034 -0.08242 102 2S -0.08759 -0.12409 0.01700 0.03334 -0.05237 103 13 C 1S -0.16672 -0.27398 -0.01262 0.03681 -0.14544 104 2S 1.06037 1.43502 0.08082 -0.21178 0.92120 105 2PX -0.00382 0.02895 0.00405 -0.03259 0.03209 106 2PY 0.02773 0.00365 0.00605 -0.00004 -0.04600 107 2PZ -0.00027 -0.01929 0.01523 -0.02699 -0.00130 108 3S 0.44811 1.16008 0.14640 -0.11244 0.17884 109 3PX 0.08868 -0.06483 -0.03721 0.07535 0.10591 110 3PY -0.03945 -0.08224 -0.05329 0.01181 -0.05398 111 3PZ -0.04878 0.02888 -0.03544 0.11938 -0.31040 112 4XX -0.67113 -1.04082 -0.04535 0.13857 -0.58001 113 4YY -0.57953 -0.90598 -0.04691 0.13114 -0.66238 114 4ZZ -0.66573 -1.02849 -0.05448 0.14413 -0.54372 115 4XY 0.00556 0.02544 0.00111 -0.01229 0.02348 116 4XZ -0.00007 -0.03210 0.01159 -0.01207 -0.02702 117 4YZ -0.00891 -0.00799 -0.00244 0.00568 -0.03012 118 14 H 1S 0.06816 0.08771 -0.00115 -0.02108 0.08579 119 2S -0.19284 -0.25769 0.00878 -0.04892 -0.15899 120 15 H 1S 0.06680 0.07181 -0.00420 0.00008 0.02483 121 2S -0.15167 -0.27593 -0.06143 0.13365 -0.20276 122 16 C 1S -0.16661 -0.27395 -0.01263 0.03692 0.14557 123 2S 1.05695 1.43459 0.08095 -0.21244 -0.92190 124 2PX -0.00375 0.02895 0.00404 -0.03259 -0.03211 125 2PY -0.02775 -0.00365 -0.00605 0.00003 -0.04599 126 2PZ 0.00004 -0.01927 0.01523 -0.02699 0.00133 127 3S 0.45530 1.16063 0.14635 -0.11294 -0.17970 128 3PX 0.08474 -0.06512 -0.03720 0.07523 -0.10588 129 3PY 0.03704 0.08200 0.05341 -0.01183 -0.05419 130 3PZ -0.04802 0.02906 -0.03546 0.11948 0.31021 131 4XX -0.66999 -1.04061 -0.04540 0.13897 0.58054 132 4YY -0.57813 -0.90578 -0.04698 0.13163 0.66285 133 4ZZ -0.66447 -1.02831 -0.05454 0.14455 0.54424 134 4XY -0.00558 -0.02545 -0.00111 0.01230 0.02342 135 4XZ -0.00044 -0.03214 0.01160 -0.01207 0.02700 136 4YZ 0.00896 0.00803 0.00245 -0.00569 -0.03001 137 17 H 1S 0.06812 0.08767 -0.00114 -0.02110 -0.08581 138 2S -0.19164 -0.25759 0.00876 -0.04878 0.15915 139 18 H 1S 0.06601 0.07176 -0.00418 0.00005 -0.02485 140 2S -0.15144 -0.27587 -0.06146 0.13381 0.20282 141 19 C 1S 0.06783 -0.06131 -0.42861 -0.17073 -0.00003 142 2S -0.26731 0.31190 2.39259 1.13159 0.00014 143 2PX -0.01376 -0.00845 -0.14971 -0.07005 -0.00003 144 2PY 0.00016 0.00001 0.00001 0.00001 -0.00601 145 2PZ 0.00853 -0.01776 0.07129 0.00907 0.00000 146 3S -0.74333 0.52709 2.26322 0.82214 0.00008 147 3PX -0.18685 0.12196 0.01973 -0.02603 0.00001 148 3PY 0.00116 0.00009 0.00000 -0.00001 -0.17737 149 3PZ 0.13630 0.02830 -0.14145 0.17687 0.00005 150 4XX 0.20184 -0.22578 -1.67870 -0.75763 -0.00011 151 4YY 0.24010 -0.23748 -1.86087 -0.78535 -0.00010 152 4ZZ 0.23520 -0.22865 -1.60923 -0.67929 -0.00011 153 4XY -0.00034 -0.00003 0.00001 0.00000 0.03132 154 4XZ 0.03822 -0.01923 0.03403 0.05072 0.00000 155 4YZ 0.00002 0.00000 -0.00002 -0.00001 -0.01152 156 20 H 1S 0.00298 -0.00871 0.09800 0.01489 0.00000 157 2S 0.05666 -0.11183 -0.43837 -0.26354 -0.00006 158 21 H 1S 0.02022 0.01057 0.05895 0.05651 0.00002 159 2S 0.08292 -0.03966 -0.53076 -0.14946 0.00000 160 22 O 1S -0.02949 0.02771 0.08772 0.05967 -0.09834 161 2S -0.07526 0.07171 -0.03067 0.03477 -0.08389 162 2PX 0.04517 -0.03051 -0.04020 0.03318 -0.03982 163 2PY 0.01050 -0.00978 -0.06792 -0.05893 0.05576 164 2PZ -0.01375 0.00786 0.01264 -0.02924 0.01996 165 3S 0.50691 -0.50970 -0.92882 -0.87279 1.11651 166 3PX 0.01181 -0.04633 -0.04697 -0.07124 0.00072 167 3PY -0.16759 0.13704 -0.07224 0.02223 -0.12709 168 3PZ -0.07303 0.05821 0.05943 -0.04044 -0.01699 169 4XX -0.04239 0.05070 0.32247 0.29639 -0.36373 170 4YY -0.09137 0.09581 0.51929 0.26083 -0.33358 171 4ZZ -0.06509 0.07016 0.22709 0.23755 -0.36659 172 4XY -0.04559 0.04977 0.18209 0.03611 0.02554 173 4XZ -0.08148 0.05313 -0.02573 -0.12287 0.04395 174 4YZ 0.04600 -0.03489 -0.07195 0.03685 -0.02141 175 23 O 1S -0.03195 0.02752 0.08771 0.05966 0.09830 176 2S -0.07920 0.07140 -0.03066 0.03478 0.08381 177 2PX 0.04488 -0.03055 -0.04022 0.03317 0.03979 178 2PY -0.01151 0.00970 0.06794 0.05894 0.05575 179 2PZ -0.01352 0.00789 0.01266 -0.02924 -0.01994 180 3S 0.54115 -0.50705 -0.92875 -0.87278 -1.11594 181 3PX 0.01713 -0.04590 -0.04697 -0.07124 -0.00061 182 3PY 0.17297 -0.13665 0.07226 -0.02222 -0.12701 183 3PZ -0.07685 0.05791 0.05942 -0.04045 0.01688 184 4XX -0.04942 0.05014 0.32249 0.29636 0.36362 185 4YY -0.09908 0.09517 0.51925 0.26082 0.33348 186 4ZZ -0.07351 0.06948 0.22710 0.23753 0.36645 187 4XY 0.04650 -0.04971 -0.18210 -0.03609 0.02552 188 4XZ -0.08299 0.05303 -0.02576 -0.12291 -0.04395 189 4YZ -0.04674 0.03485 0.07199 -0.03686 -0.02140 186 187 188 189 V V V V Eigenvalues -- 4.44862 4.50900 4.60325 4.87094 1 1 C 1S 0.03361 -0.04652 -0.31066 0.18580 2 2S 0.05309 0.23139 1.25888 -0.07125 3 2PX 0.01407 -0.00466 -0.00585 0.07539 4 2PY -0.01684 0.02112 0.14752 -0.04654 5 2PZ 0.00969 0.02968 -0.10662 0.04507 6 3S -0.59276 0.11283 3.68970 -4.80622 7 3PX 0.01152 0.53500 -0.13457 0.43916 8 3PY -0.09399 0.21274 -0.93524 1.07446 9 3PZ -0.24078 -0.51687 0.73544 -1.72936 10 4XX 0.03753 -0.17771 -1.10352 0.39261 11 4YY 0.07355 -0.23327 -1.31701 0.58796 12 4ZZ 0.07177 -0.17538 -1.09354 0.47057 13 4XY -0.02966 0.01086 -0.00410 0.00300 14 4XZ -0.01272 0.05356 0.02106 0.01952 15 4YZ -0.01694 -0.02538 -0.05681 0.02250 16 2 C 1S -0.32502 0.08606 -0.02305 -0.39277 17 2S 1.72579 -0.30501 0.55079 0.87373 18 2PX 0.00028 -0.02469 0.00171 0.04528 19 2PY 0.10206 -0.06429 0.03234 0.21922 20 2PZ -0.01354 0.08249 -0.04365 -0.00575 21 3S 2.16828 -0.90223 0.12173 5.51926 22 3PX -0.01954 0.15418 0.31110 -0.05219 23 3PY -0.23921 0.30469 -0.00215 -2.02313 24 3PZ -0.10250 -0.27109 -0.03784 0.03673 25 4XX -1.23503 0.21709 -0.24307 -1.19474 26 4YY -1.24423 0.31256 -0.19399 -1.21157 27 4ZZ -1.34444 0.40312 -0.32842 -1.30165 28 4XY 0.03539 0.04847 -0.05221 0.04594 29 4XZ 0.10943 0.03200 0.03954 0.05689 30 4YZ 0.01722 -0.10898 0.02985 0.00121 31 3 C 1S -0.32486 -0.08615 0.02294 0.39277 32 2S 1.72535 0.30538 -0.55016 -0.87394 33 2PX 0.00028 0.02472 -0.00168 -0.04539 34 2PY -0.10202 -0.06428 0.03230 0.21923 35 2PZ -0.01361 -0.08250 0.04369 0.00579 36 3S 2.16707 0.90284 -0.12118 -5.51892 37 3PX -0.01948 -0.15435 -0.31095 0.05254 38 3PY 0.23884 0.30464 -0.00223 -2.02328 39 3PZ -0.10245 0.27114 0.03780 -0.03732 40 4XX -1.23451 -0.21742 0.24261 1.19484 41 4YY -1.24374 -0.31282 0.19354 1.21160 42 4ZZ -1.34404 -0.40347 0.32799 1.30173 43 4XY -0.03542 0.04848 -0.05220 0.04596 44 4XZ 0.10950 -0.03193 -0.03956 -0.05683 45 4YZ -0.01715 -0.10895 0.02980 0.00116 46 4 C 1S 0.03355 0.04666 0.31059 -0.18575 47 2S 0.05316 -0.23196 -1.25860 0.07123 48 2PX 0.01414 0.00469 0.00585 -0.07542 49 2PY 0.01682 0.02112 0.14753 -0.04650 50 2PZ 0.00966 -0.02960 0.10663 -0.04507 51 3S -0.59231 -0.11358 -3.68928 4.80561 52 3PX 0.01191 -0.53498 0.13455 -0.43917 53 3PY 0.09412 0.21268 -0.93521 1.07417 54 3PZ -0.24080 0.51668 -0.73563 1.72945 55 4XX 0.03740 0.17822 1.10328 -0.39252 56 4YY 0.07334 0.23371 1.31681 -0.58785 57 4ZZ 0.07161 0.17587 1.09329 -0.47040 58 4XY 0.02966 0.01090 -0.00410 0.00301 59 4XZ -0.01265 -0.05358 -0.02105 -0.01956 60 4YZ 0.01694 -0.02536 -0.05675 0.02250 61 5 H 1S 0.02198 -0.08374 0.05169 0.00399 62 2S -0.00221 -0.33546 -0.08735 -0.23151 63 6 H 1S 0.02198 0.08370 -0.05169 -0.00401 64 2S -0.00232 0.33557 0.08723 0.23160 65 7 C 1S 0.01472 -0.22774 0.18753 0.02362 66 2S -0.07423 1.10183 -0.87613 -0.19525 67 2PX 0.03169 -0.02202 0.00768 0.03081 68 2PY 0.08357 0.08453 -0.07764 0.04057 69 2PZ -0.11328 0.12294 -0.10415 -0.02169 70 3S -0.55709 2.39779 -1.65078 -2.53651 71 3PX -0.04406 0.12177 -0.00218 -0.46803 72 3PY -0.08353 -0.40532 0.52384 0.13993 73 3PZ 0.18052 -0.68167 0.22435 1.21910 74 4XX 0.06699 -0.82490 0.66261 0.08831 75 4YY 0.09201 -1.03236 0.86151 0.19234 76 4ZZ 0.16944 -0.87012 0.71325 0.20336 77 4XY 0.02654 -0.03943 -0.02524 0.04573 78 4XZ -0.03532 0.02941 -0.03318 -0.02863 79 4YZ -0.13441 0.09296 -0.08396 -0.13415 80 8 H 1S 0.02604 0.05787 -0.05290 -0.00952 81 2S 0.00576 -0.03003 0.10349 -0.20090 82 9 C 1S 0.01485 0.22766 -0.18753 -0.02364 83 2S -0.07496 -1.10148 0.87613 0.19531 84 2PX 0.03169 0.02200 -0.00764 -0.03084 85 2PY -0.08343 0.08455 -0.07769 0.04055 86 2PZ -0.11332 -0.12290 0.10411 0.02172 87 3S -0.55745 -2.39766 1.65071 2.53659 88 3PX -0.04394 -0.12165 0.00200 0.46809 89 3PY 0.08327 -0.40544 0.52393 0.14043 90 3PZ 0.18030 0.68150 -0.22422 -1.21914 91 4XX 0.06750 0.82464 -0.66261 -0.08839 92 4YY 0.09256 1.03206 -0.86148 -0.19232 93 4ZZ 0.16996 0.86990 -0.71326 -0.20348 94 4XY -0.02651 -0.03951 -0.02519 0.04576 95 4XZ -0.03536 -0.02945 0.03318 0.02867 96 4YZ 0.13439 0.09304 -0.08396 -0.13413 97 10 H 1S 0.02601 -0.05781 0.05290 0.00955 98 2S 0.00592 0.03000 -0.10347 0.20094 99 11 H 1S 0.06096 0.02980 -0.02731 -0.05778 100 2S -0.29864 -0.01818 0.01165 -0.08158 101 12 H 1S 0.06100 -0.02979 0.02734 0.05773 102 2S -0.29866 0.01809 -0.01178 0.08145 103 13 C 1S 0.15497 -0.29138 -0.11656 -0.17102 104 2S -0.79160 1.32772 0.58117 0.43152 105 2PX -0.05396 0.05424 0.04241 -0.02025 106 2PY -0.02484 -0.05013 -0.01610 0.00945 107 2PZ 0.05704 -0.03210 -0.00605 -0.00109 108 3S -1.21300 2.29855 1.01345 3.92810 109 3PX 0.17612 -0.15611 -0.15122 -0.65365 110 3PY 0.10617 0.32364 0.04780 0.64169 111 3PZ -0.15403 -0.00267 -0.05636 0.74974 112 4XX 0.63490 -1.02463 -0.43284 -0.51979 113 4YY 0.53388 -1.17937 -0.50563 -0.59569 114 4ZZ 0.65568 -1.01238 -0.42332 -0.54991 115 4XY 0.08114 -0.00038 -0.03829 -0.09695 116 4XZ -0.08047 -0.02240 0.03036 0.06906 117 4YZ -0.07660 0.02097 -0.00171 0.09884 118 14 H 1S -0.00552 0.02203 0.00317 -0.13584 119 2S 0.14807 -0.27655 -0.04652 -0.15717 120 15 H 1S -0.01555 -0.01871 -0.01554 -0.11007 121 2S 0.16947 -0.32373 -0.21100 -0.09259 122 16 C 1S 0.15478 0.29142 0.11665 0.17100 123 2S -0.79056 -1.32791 -0.58152 -0.43146 124 2PX -0.05392 -0.05425 -0.04244 0.02025 125 2PY 0.02486 -0.05015 -0.01611 0.00946 126 2PZ 0.05703 0.03211 0.00605 0.00107 127 3S -1.21203 -2.29888 -1.01412 -3.92801 128 3PX 0.17616 0.15610 0.15134 0.65367 129 3PY -0.10622 0.32366 0.04774 0.64203 130 3PZ -0.15423 0.00271 0.05637 -0.74930 131 4XX 0.63424 1.02479 0.43318 0.51976 132 4YY 0.53297 1.17951 0.50589 0.59553 133 4ZZ 0.65499 1.01257 0.42365 0.54991 134 4XY -0.08111 -0.00043 -0.03831 -0.09695 135 4XZ -0.08053 0.02239 -0.03039 -0.06912 136 4YZ 0.07653 0.02108 -0.00165 0.09881 137 17 H 1S -0.00548 -0.02202 -0.00318 0.13586 138 2S 0.14793 0.27661 0.04657 0.15713 139 18 H 1S -0.01554 0.01870 0.01553 0.11006 140 2S 0.16921 0.32372 0.21115 0.09266 141 19 C 1S -0.04516 0.00004 -0.00002 -0.00002 142 2S 0.21432 -0.00020 0.00007 0.00007 143 2PX -0.05542 0.00001 0.00000 -0.00004 144 2PY 0.00000 -0.00104 0.02509 -0.05382 145 2PZ 0.00667 0.00001 0.00000 -0.00001 146 3S -0.03204 -0.00037 0.00020 0.00001 147 3PX -0.02943 -0.00009 0.00004 0.00004 148 3PY 0.00004 0.06123 0.10482 -0.04681 149 3PZ 0.10201 -0.00005 -0.00003 0.00011 150 4XX -0.18203 0.00015 -0.00006 -0.00007 151 4YY -0.15444 0.00016 -0.00006 -0.00008 152 4ZZ -0.17172 0.00014 -0.00006 -0.00006 153 4XY -0.00002 0.00815 -0.02061 0.02147 154 4XZ -0.00265 0.00000 0.00000 0.00000 155 4YZ 0.00001 0.01136 -0.00286 -0.00296 156 20 H 1S 0.01819 0.00002 0.00000 0.00000 157 2S -0.07049 0.00007 -0.00001 -0.00006 158 21 H 1S 0.04391 0.00000 -0.00001 0.00002 159 2S -0.00085 0.00001 -0.00002 0.00004 160 22 O 1S -0.05009 0.00611 0.07063 -0.14314 161 2S -0.11580 -0.04414 0.10898 -0.38787 162 2PX -0.01283 0.02064 0.03439 -0.04986 163 2PY 0.01931 -0.01528 -0.04154 0.05879 164 2PZ 0.01893 0.00465 -0.03697 0.02492 165 3S 0.80680 0.22547 -1.35932 2.85330 166 3PX 0.10592 0.10682 -0.14817 0.66251 167 3PY -0.15804 -0.03400 0.16460 -0.41692 168 3PZ -0.09104 -0.11114 0.05954 -0.29676 169 4XX -0.14915 0.06110 0.26278 -0.37547 170 4YY -0.12345 0.02427 0.25071 -0.46334 171 4ZZ -0.18340 0.03990 0.28001 -0.50520 172 4XY 0.01557 -0.02520 -0.05487 -0.03118 173 4XZ -0.01548 -0.02930 -0.11930 -0.01065 174 4YZ -0.00835 0.02746 0.03856 0.01412 175 23 O 1S -0.05018 -0.00618 -0.07060 0.14313 176 2S -0.11596 0.04402 -0.10894 0.38783 177 2PX -0.01287 -0.02067 -0.03438 0.04987 178 2PY -0.01936 -0.01532 -0.04153 0.05877 179 2PZ 0.01893 -0.00464 0.03696 -0.02491 180 3S 0.80796 -0.22439 1.35892 -2.85312 181 3PX 0.10608 -0.10672 0.14817 -0.66254 182 3PY 0.15824 -0.03385 0.16454 -0.41682 183 3PZ -0.09112 0.11118 -0.05952 0.29673 184 4XX -0.14941 -0.06135 -0.26267 0.37542 185 4YY -0.12376 -0.02451 -0.25064 0.46338 186 4ZZ -0.18374 -0.04015 -0.27992 0.50515 187 4XY -0.01553 -0.02519 -0.05488 -0.03119 188 4XZ -0.01554 0.02935 0.11927 0.01066 189 4YZ 0.00833 0.02749 0.03854 0.01414 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05261 2 2S -0.06334 0.33256 3 2PX -0.01176 0.01998 0.35370 4 2PY 0.00634 -0.01501 0.03631 0.42805 5 2PZ 0.01404 -0.02170 0.01906 -0.02885 0.37249 6 3S -0.17198 0.27273 0.08761 0.01081 -0.02657 7 3PX -0.02121 0.04292 0.18176 0.03494 0.08694 8 3PY 0.00657 -0.00325 0.04955 0.11867 0.01996 9 3PZ 0.00674 -0.02185 0.07208 0.00935 0.15203 10 4XX -0.01239 -0.01159 -0.01053 0.00768 0.01099 11 4YY -0.01714 -0.00125 0.00616 -0.01253 -0.00529 12 4ZZ -0.01510 -0.00556 0.00141 0.01278 -0.00455 13 4XY -0.00069 0.00120 0.00172 -0.00375 -0.01206 14 4XZ 0.00382 -0.00899 0.00965 -0.01029 -0.00675 15 4YZ 0.00389 -0.00798 -0.01323 -0.00743 0.00864 16 2 C 1S -0.00178 0.00088 -0.00337 0.00036 -0.00708 17 2S 0.00203 -0.01176 0.00217 -0.00341 0.00896 18 2PX 0.01015 -0.01513 -0.09617 -0.02837 -0.08499 19 2PY 0.00432 -0.00319 -0.03274 -0.01781 -0.02217 20 2PZ 0.00361 -0.00713 -0.05345 -0.01151 -0.05581 21 3S 0.00643 -0.00116 -0.00328 -0.00312 0.03657 22 3PX -0.00004 -0.00216 -0.06338 -0.01664 -0.06051 23 3PY 0.00140 -0.00541 -0.00959 0.00036 -0.02169 24 3PZ 0.00539 -0.00890 -0.04567 -0.02345 -0.04286 25 4XX -0.00117 0.00203 0.00413 0.00260 0.00356 26 4YY 0.00008 -0.00132 -0.00200 -0.00199 -0.00090 27 4ZZ -0.00041 0.00005 0.00061 0.00069 -0.00119 28 4XY -0.00011 0.00072 0.00214 -0.00057 0.00182 29 4XZ -0.00101 0.00281 0.00601 0.00293 0.00182 30 4YZ -0.00033 0.00076 0.00200 -0.00008 0.00168 31 3 C 1S -0.00087 0.00284 0.00614 -0.00131 0.00597 32 2S 0.00340 -0.00361 -0.01795 0.00281 -0.01530 33 2PX -0.00345 0.00871 0.00239 -0.01762 0.01206 34 2PY 0.00462 -0.00684 -0.00664 0.01472 -0.00694 35 2PZ -0.00223 0.00600 0.00500 -0.00875 0.00834 36 3S -0.00191 -0.00263 0.00497 0.00302 -0.00918 37 3PX -0.00291 0.00729 0.01483 -0.01430 0.02572 38 3PY -0.00119 -0.00026 0.01266 -0.00281 0.00905 39 3PZ -0.00259 0.00498 -0.00068 -0.01855 -0.00178 40 4XX 0.00024 -0.00030 0.00127 0.00119 0.00139 41 4YY -0.00007 0.00036 -0.00064 -0.00103 -0.00063 42 4ZZ 0.00001 0.00038 0.00194 0.00082 0.00185 43 4XY 0.00027 -0.00025 -0.00123 0.00074 -0.00073 44 4XZ -0.00049 0.00107 0.00619 0.00141 0.00555 45 4YZ 0.00025 -0.00040 -0.00130 0.00016 -0.00105 46 4 C 1S 0.01933 -0.04074 -0.01093 0.08150 -0.00944 47 2S -0.04074 0.07597 0.02248 -0.16745 0.01922 48 2PX -0.01094 0.02250 0.16290 0.01401 0.10689 49 2PY -0.08149 0.16744 -0.01405 -0.32253 -0.03107 50 2PZ -0.00947 0.01925 0.10689 0.03098 0.12974 51 3S 0.00367 0.02478 0.04727 -0.13774 0.06410 52 3PX -0.00177 0.00270 0.10791 0.01349 0.06752 53 3PY -0.00213 0.01918 -0.01648 -0.09537 -0.01936 54 3PZ -0.00505 0.01675 0.06605 0.03739 0.08654 55 4XX 0.00306 -0.00698 0.00154 0.01249 0.00060 56 4YY -0.00652 0.01196 -0.00051 -0.00768 0.00131 57 4ZZ 0.00376 -0.00871 -0.00354 0.01074 -0.00492 58 4XY -0.00011 0.00072 0.01305 0.00508 0.00442 59 4XZ -0.00126 0.00299 -0.00134 -0.00510 -0.00098 60 4YZ 0.00093 -0.00176 0.00411 -0.00040 0.01358 61 5 H 1S -0.06711 0.13219 0.07497 0.16958 -0.18396 62 2S -0.01673 0.03913 0.03835 0.14225 -0.16121 63 6 H 1S 0.01686 -0.03779 -0.01256 0.04264 -0.00217 64 2S 0.02111 -0.04292 -0.02474 0.07154 0.00608 65 7 C 1S -0.00147 0.00106 0.00434 0.00049 0.00469 66 2S 0.00123 -0.00455 -0.01454 -0.00143 -0.01529 67 2PX -0.00411 0.01445 0.01847 0.00664 0.00157 68 2PY -0.00076 0.00061 0.00451 0.00325 0.00046 69 2PZ -0.00342 0.01439 0.02131 0.00218 0.01566 70 3S 0.00181 -0.00136 0.02214 0.01125 0.00471 71 3PX -0.00602 0.01485 0.02983 0.01357 0.01380 72 3PY -0.00355 0.00374 -0.00267 0.00681 -0.00870 73 3PZ -0.00327 0.01038 0.00666 0.00129 0.01235 74 4XX -0.00073 0.00068 -0.00075 0.00005 -0.00027 75 4YY -0.00019 -0.00014 -0.00203 -0.00055 -0.00171 76 4ZZ -0.00079 0.00054 0.00379 0.00138 0.00331 77 4XY 0.00064 -0.00110 -0.00483 -0.00092 -0.00453 78 4XZ -0.00042 0.00088 0.00371 0.00057 0.00410 79 4YZ 0.00008 -0.00014 -0.00084 -0.00005 -0.00075 80 8 H 1S -0.00021 0.00178 0.00449 0.00132 0.00415 81 2S -0.00032 0.00115 0.01194 0.00115 0.00746 82 9 C 1S -0.00081 0.00108 0.00283 -0.00030 0.00256 83 2S 0.00203 -0.00181 -0.00628 0.00018 -0.00486 84 2PX -0.00962 0.02494 0.07961 0.00868 0.07391 85 2PY 0.00215 -0.00412 -0.01585 -0.00475 -0.01328 86 2PZ -0.00592 0.01178 0.04180 0.00047 0.03684 87 3S 0.00054 0.00015 -0.01600 0.01386 -0.01087 88 3PX -0.00684 0.01759 0.06940 0.01266 0.06699 89 3PY 0.00000 -0.00211 -0.02336 -0.00347 -0.02405 90 3PZ -0.00510 0.00931 0.04609 0.00076 0.03743 91 4XX -0.00013 0.00020 0.00029 -0.00023 0.00057 92 4YY -0.00010 0.00011 -0.00035 -0.00051 -0.00016 93 4ZZ 0.00004 -0.00016 0.00074 0.00118 0.00058 94 4XY 0.00000 0.00028 0.00042 0.00071 -0.00046 95 4XZ -0.00007 0.00010 0.00113 0.00026 0.00087 96 4YZ 0.00005 0.00032 -0.00001 0.00007 -0.00003 97 10 H 1S 0.00002 -0.00081 0.00140 0.00105 -0.00024 98 2S -0.00007 -0.00124 -0.00782 0.00046 -0.00694 99 11 H 1S -0.00157 0.00237 -0.00430 -0.00874 -0.00434 100 2S -0.00290 0.00461 0.00196 -0.01590 0.00488 101 12 H 1S 0.00352 -0.00613 -0.01583 -0.01299 -0.00548 102 2S 0.00300 -0.00427 -0.02177 -0.01747 -0.01240 103 13 C 1S -0.00111 0.00181 0.00869 0.00054 0.00636 104 2S 0.00217 -0.00414 -0.01777 -0.00136 -0.01399 105 2PX -0.00250 0.00432 0.02088 -0.00080 0.01474 106 2PY 0.00146 -0.00201 -0.00592 0.00077 -0.00442 107 2PZ 0.00247 -0.00326 -0.01049 0.00034 -0.01052 108 3S 0.00506 -0.00646 -0.06639 -0.01066 -0.04806 109 3PX -0.00016 -0.00019 0.00532 -0.00062 -0.00111 110 3PY 0.00059 0.00054 0.00025 0.00521 0.00526 111 3PZ 0.00228 -0.00320 -0.01256 0.00324 -0.01129 112 4XX -0.00016 0.00025 0.00239 0.00105 0.00074 113 4YY 0.00001 -0.00008 -0.00133 -0.00075 -0.00048 114 4ZZ -0.00016 0.00035 -0.00044 -0.00031 -0.00004 115 4XY 0.00002 0.00012 -0.00015 0.00039 -0.00053 116 4XZ -0.00023 0.00039 0.00156 -0.00014 0.00103 117 4YZ -0.00005 0.00009 0.00041 0.00071 0.00021 118 14 H 1S -0.00017 -0.00010 0.00825 0.00090 0.00462 119 2S -0.00101 0.00165 0.02949 0.00627 0.02402 120 15 H 1S -0.00089 0.00093 -0.00030 0.00055 0.00171 121 2S -0.00225 0.00354 0.01051 0.00519 0.00986 122 16 C 1S -0.00252 0.00480 0.00742 0.00329 0.00118 123 2S 0.00388 -0.00791 -0.02077 -0.00691 -0.00214 124 2PX -0.00833 0.01838 0.02875 0.01257 0.00753 125 2PY 0.00134 -0.00288 -0.00193 -0.00484 0.00437 126 2PZ -0.00374 0.00642 0.00451 0.00858 -0.00897 127 3S 0.01272 -0.02731 -0.02702 -0.02355 -0.01481 128 3PX -0.00698 0.01248 0.00066 0.00632 0.00750 129 3PY 0.00303 -0.00508 -0.01965 -0.00941 -0.00327 130 3PZ -0.00322 0.00394 0.00521 0.00968 -0.01192 131 4XX -0.00136 0.00219 0.00744 0.00215 0.00482 132 4YY 0.00003 -0.00022 -0.00284 -0.00071 -0.00169 133 4ZZ 0.00050 -0.00107 -0.00457 -0.00135 -0.00251 134 4XY -0.00038 0.00071 0.00066 0.00040 0.00003 135 4XZ -0.00042 0.00107 0.00081 0.00036 -0.00008 136 4YZ -0.00008 0.00035 -0.00036 -0.00022 -0.00084 137 17 H 1S -0.00569 0.01142 0.02669 0.00982 0.01420 138 2S -0.00774 0.01692 0.06151 0.01884 0.03321 139 18 H 1S 0.00527 -0.00989 -0.02033 -0.00879 -0.00529 140 2S 0.00153 -0.00350 -0.01467 -0.00001 -0.01674 141 19 C 1S -0.00314 0.00638 -0.01152 -0.00990 0.00088 142 2S 0.00673 -0.01754 0.03150 0.03286 0.00093 143 2PX 0.01268 -0.03068 0.02354 0.02100 -0.02322 144 2PY 0.00315 -0.00785 0.03052 -0.02358 -0.03727 145 2PZ -0.00739 0.01914 -0.02701 -0.00822 -0.00102 146 3S 0.01015 -0.01295 0.04935 0.04941 -0.00080 147 3PX 0.01056 -0.01965 -0.00271 0.01598 -0.03443 148 3PY 0.00295 -0.00741 0.03169 -0.00309 -0.02777 149 3PZ -0.00561 0.00942 -0.01389 -0.00428 -0.00634 150 4XX -0.00080 0.00210 -0.00733 0.00190 0.00471 151 4YY 0.00216 -0.00472 0.00926 -0.00494 -0.00647 152 4ZZ -0.00173 0.00371 -0.00745 0.00112 0.00216 153 4XY -0.00068 0.00166 -0.00086 -0.00201 0.00227 154 4XZ 0.00080 -0.00197 0.00588 0.00055 -0.00268 155 4YZ 0.00033 -0.00056 0.00624 0.00076 0.00037 156 20 H 1S -0.00640 0.01540 -0.02376 0.00702 0.01455 157 2S -0.00610 0.01493 -0.04139 -0.00541 0.01429 158 21 H 1S -0.00128 0.00252 -0.00528 0.00494 0.00591 159 2S 0.00094 -0.00186 -0.03560 -0.00677 -0.02527 160 22 O 1S 0.00575 -0.00817 0.02660 -0.00953 -0.02436 161 2S -0.01014 0.01260 -0.06257 0.03255 0.05494 162 2PX -0.05526 0.11976 -0.16223 0.10594 0.18093 163 2PY 0.02649 -0.05513 0.08200 -0.03445 -0.07953 164 2PZ 0.03853 -0.07484 0.18835 -0.07732 -0.08634 165 3S 0.00859 -0.01458 -0.03694 -0.02900 0.05863 166 3PX -0.02443 0.05740 -0.09469 0.05562 0.08462 167 3PY 0.02158 -0.04411 0.05065 -0.03048 -0.06483 168 3PZ 0.01944 -0.03656 0.09279 -0.04357 -0.06402 169 4XX -0.00264 0.00397 0.00732 0.00643 0.00497 170 4YY -0.00114 0.00121 -0.00361 0.00068 0.00434 171 4ZZ -0.00133 0.00154 -0.00646 0.00547 -0.00851 172 4XY 0.00424 -0.00849 0.00830 0.00376 -0.00942 173 4XZ 0.00528 -0.00877 0.00427 -0.00366 -0.00103 174 4YZ -0.00346 0.00613 -0.01220 -0.00314 0.00307 175 23 O 1S -0.00167 0.00506 -0.00606 -0.00188 0.00720 176 2S 0.00707 -0.01595 0.01455 0.01746 -0.01528 177 2PX 0.00948 -0.02371 -0.05406 0.04110 -0.03138 178 2PY 0.02371 -0.05641 0.02196 0.05732 -0.01758 179 2PZ 0.00044 -0.00378 -0.05070 -0.04292 -0.05476 180 3S -0.00449 -0.00280 0.04408 -0.02610 -0.04177 181 3PX 0.00713 -0.01771 -0.04782 0.02586 -0.03641 182 3PY 0.01439 -0.03754 0.02404 0.04145 -0.00842 183 3PZ 0.00260 -0.00729 -0.05535 -0.03220 -0.04925 184 4XX 0.00035 -0.00011 0.00296 0.00359 0.00423 185 4YY 0.00145 -0.00240 0.00041 0.00269 0.00110 186 4ZZ 0.00100 -0.00105 -0.00402 0.00274 -0.00165 187 4XY -0.00095 0.00216 -0.00302 -0.00611 -0.00029 188 4XZ 0.00014 -0.00039 0.00122 0.00119 -0.00038 189 4YZ 0.00075 -0.00153 0.00079 0.00423 0.00014 6 7 8 9 10 6 3S 0.29974 7 3PX 0.06709 0.12472 8 3PY -0.00399 0.03309 0.05430 9 3PZ 0.00053 0.06146 0.02262 0.08174 10 4XX -0.00903 -0.00247 0.00219 0.00351 0.00257 11 4YY -0.00021 -0.00008 -0.00157 -0.00049 -0.00066 12 4ZZ -0.00500 0.00043 0.00161 -0.00234 -0.00051 13 4XY 0.00208 -0.00129 -0.00261 -0.00470 -0.00076 14 4XZ -0.00357 0.00042 -0.00122 0.00012 -0.00029 15 4YZ -0.01236 -0.00582 -0.00152 0.00033 0.00050 16 2 C 1S 0.01627 0.00364 -0.00003 0.00155 -0.00145 17 2S -0.00059 -0.00783 -0.00570 0.00701 0.00260 18 2PX -0.03824 -0.05823 -0.03774 -0.05985 -0.00449 19 2PY -0.03810 -0.02308 0.00624 -0.01613 -0.00217 20 2PZ 0.00095 -0.04996 -0.02707 -0.01994 -0.00488 21 3S 0.01385 -0.00397 -0.00072 0.01977 0.00639 22 3PX -0.01593 -0.04194 -0.02788 -0.03870 -0.00377 23 3PY -0.01742 -0.00784 -0.00033 -0.01252 -0.00275 24 3PZ -0.01387 -0.03717 -0.02218 -0.02313 -0.00391 25 4XX 0.00247 0.00353 0.00196 0.00187 -0.00016 26 4YY -0.00286 -0.00205 0.00003 -0.00072 0.00001 27 4ZZ 0.00019 0.00070 -0.00085 -0.00039 -0.00010 28 4XY 0.00121 0.00115 0.00007 0.00128 -0.00002 29 4XZ 0.00361 0.00414 0.00154 0.00210 -0.00029 30 4YZ 0.00034 0.00204 0.00065 0.00043 0.00009 31 3 C 1S -0.00273 0.00469 0.00257 0.00230 -0.00010 32 2S -0.01789 -0.01285 0.00144 -0.01589 0.00008 33 2PX 0.00114 0.00852 0.01041 0.00856 0.00067 34 2PY -0.04083 -0.00807 0.01209 -0.00736 0.00035 35 2PZ -0.00819 0.02080 0.01393 -0.00722 0.00020 36 3S -0.00974 0.00120 0.00634 -0.00800 0.00043 37 3PX 0.00298 0.01710 0.01234 0.01410 0.00098 38 3PY -0.00290 0.00775 0.00362 0.00454 0.00086 39 3PZ -0.00039 0.00678 0.00139 -0.00698 -0.00015 40 4XX 0.00013 0.00034 -0.00014 0.00142 -0.00003 41 4YY 0.00170 -0.00053 -0.00098 -0.00051 -0.00004 42 4ZZ 0.00004 0.00198 0.00133 0.00116 0.00004 43 4XY -0.00048 -0.00048 0.00017 -0.00049 0.00002 44 4XZ 0.00209 0.00506 0.00188 0.00352 0.00011 45 4YZ -0.00116 -0.00053 0.00013 -0.00100 -0.00003 46 4 C 1S 0.00367 -0.00176 0.00214 -0.00505 0.00306 47 2S 0.02479 0.00269 -0.01919 0.01675 -0.00698 48 2PX 0.04731 0.10791 0.01646 0.06606 0.00153 49 2PY 0.13772 -0.01352 -0.09538 -0.03743 -0.01249 50 2PZ 0.06417 0.06753 0.01932 0.08654 0.00060 51 3S -0.03678 0.02454 0.00688 0.03435 -0.00353 52 3PX 0.02457 0.06258 0.01791 0.05315 0.00135 53 3PY -0.00690 -0.01793 -0.01861 -0.01743 -0.00402 54 3PZ 0.03437 0.05315 0.01741 0.04911 0.00175 55 4XX -0.00353 0.00135 0.00402 0.00175 0.00068 56 4YY 0.01095 0.00199 -0.00317 -0.00133 -0.00030 57 4ZZ -0.00908 -0.00425 0.00188 -0.00196 0.00019 58 4XY 0.00648 0.00819 0.00235 0.00436 -0.00013 59 4XZ 0.00359 0.00003 -0.00294 -0.00229 -0.00006 60 4YZ -0.00473 0.00509 0.00302 0.00620 0.00048 61 5 H 1S 0.13427 0.02269 0.03641 -0.06120 -0.00934 62 2S 0.04263 -0.00484 0.02193 -0.05495 -0.00724 63 6 H 1S -0.07011 -0.00642 0.02493 -0.00021 0.00263 64 2S -0.06765 -0.00799 0.02647 -0.00149 0.00349 65 7 C 1S 0.00628 0.00386 0.00121 0.00700 -0.00017 66 2S 0.00376 -0.01646 -0.01052 -0.00538 0.00025 67 2PX 0.02071 0.02051 -0.00788 0.00983 -0.00359 68 2PY 0.00931 0.00477 -0.00274 0.00211 -0.00040 69 2PZ -0.00711 0.03439 0.01736 -0.00168 -0.00053 70 3S 0.00523 0.01598 -0.00057 0.00406 -0.00201 71 3PX 0.02070 0.02879 0.00180 0.01374 -0.00155 72 3PY 0.00412 -0.00351 -0.00221 -0.00166 -0.00031 73 3PZ 0.01026 0.01177 0.00331 0.00582 0.00088 74 4XX 0.00014 0.00002 0.00001 -0.00048 -0.00008 75 4YY -0.00167 -0.00135 0.00028 -0.00116 0.00002 76 4ZZ 0.00223 0.00275 0.00112 0.00202 0.00034 77 4XY -0.00139 -0.00429 -0.00220 -0.00254 -0.00016 78 4XZ 0.00138 0.00246 0.00125 0.00261 0.00009 79 4YZ -0.00157 0.00007 0.00037 -0.00142 0.00004 80 8 H 1S -0.00487 0.01027 0.00725 -0.00468 0.00094 81 2S -0.00908 0.01681 0.01081 -0.00448 0.00039 82 9 C 1S 0.00322 0.00175 -0.00071 0.00133 -0.00011 83 2S -0.01717 -0.00019 0.00701 -0.00757 0.00030 84 2PX 0.02584 0.07628 0.03391 0.04357 0.00113 85 2PY -0.00653 -0.02018 -0.00772 -0.00502 -0.00025 86 2PZ 0.04043 0.03052 0.00100 0.03446 0.00034 87 3S -0.01582 -0.01134 0.00543 -0.00496 -0.00046 88 3PX 0.02583 0.06198 0.02751 0.04224 0.00154 89 3PY -0.00756 -0.02273 -0.00858 -0.01208 -0.00065 90 3PZ 0.02020 0.03711 0.01205 0.02568 0.00092 91 4XX 0.00058 0.00019 0.00002 0.00055 0.00000 92 4YY 0.00130 -0.00030 -0.00056 0.00012 0.00004 93 4ZZ -0.00033 0.00036 0.00039 0.00040 0.00008 94 4XY 0.00078 0.00031 -0.00069 0.00021 -0.00016 95 4XZ 0.00070 0.00039 -0.00028 0.00058 -0.00003 96 4YZ -0.00103 0.00091 0.00071 -0.00087 -0.00005 97 10 H 1S 0.00819 -0.00087 -0.00425 0.00481 0.00001 98 2S 0.01022 -0.00998 -0.00992 0.00221 -0.00018 99 11 H 1S 0.01882 -0.00227 -0.00882 -0.00334 -0.00027 100 2S 0.02528 0.00329 -0.00983 0.00171 0.00021 101 12 H 1S -0.02333 -0.01587 0.00394 -0.00445 0.00013 102 2S -0.02507 -0.01980 0.00221 -0.00895 -0.00085 103 13 C 1S 0.00591 0.00658 0.00087 0.00573 -0.00012 104 2S -0.00784 -0.01730 -0.00302 -0.00704 0.00019 105 2PX 0.01472 0.01932 -0.00355 0.00955 -0.00068 106 2PY -0.00700 -0.00217 0.00163 -0.00872 0.00028 107 2PZ -0.01729 -0.01183 -0.00358 -0.00538 -0.00014 108 3S -0.02351 -0.04973 -0.01820 -0.03324 -0.00132 109 3PX 0.00234 0.00344 -0.00168 0.00065 -0.00064 110 3PY -0.00614 0.00337 0.00512 -0.00081 0.00024 111 3PZ -0.01199 -0.01093 -0.00280 -0.00580 -0.00021 112 4XX 0.00063 0.00100 -0.00021 0.00097 -0.00006 113 4YY -0.00002 -0.00068 -0.00047 -0.00066 0.00003 114 4ZZ -0.00020 0.00017 0.00081 -0.00019 -0.00002 115 4XY 0.00068 -0.00054 0.00060 0.00011 -0.00007 116 4XZ 0.00133 0.00122 0.00003 0.00086 -0.00001 117 4YZ 0.00091 0.00033 0.00057 0.00004 0.00002 118 14 H 1S 0.00310 0.00534 -0.00560 0.00481 -0.00021 119 2S 0.00911 0.02228 -0.00152 0.01616 0.00068 120 15 H 1S 0.00694 0.00100 0.00437 0.00150 0.00022 121 2S 0.00816 0.01119 0.01101 0.00609 0.00037 122 16 C 1S 0.00752 0.00620 0.00413 0.00045 -0.00102 123 2S -0.01863 -0.00786 -0.00703 -0.00999 0.00157 124 2PX 0.03652 0.01115 0.02234 0.01893 -0.00369 125 2PY -0.00836 0.00189 -0.00382 0.00287 0.00007 126 2PZ 0.02679 0.00121 0.01032 -0.00721 -0.00053 127 3S -0.03286 -0.01695 -0.01115 -0.01682 0.00053 128 3PX 0.01725 -0.00039 0.00820 0.00773 -0.00120 129 3PY -0.01615 -0.01069 -0.00503 -0.00600 -0.00009 130 3PZ 0.01052 0.00266 0.00539 -0.00719 -0.00164 131 4XX 0.00463 0.00474 0.00286 0.00364 0.00008 132 4YY -0.00125 -0.00209 -0.00033 -0.00131 -0.00006 133 4ZZ -0.00270 -0.00276 -0.00257 -0.00178 -0.00011 134 4XY 0.00136 0.00007 0.00068 0.00051 -0.00012 135 4XZ 0.00062 0.00061 0.00055 0.00031 -0.00013 136 4YZ 0.00098 -0.00028 0.00030 -0.00062 -0.00010 137 17 H 1S 0.02484 0.01504 0.01742 0.01523 -0.00108 138 2S 0.03966 0.03712 0.02692 0.03099 -0.00019 139 18 H 1S -0.03049 -0.00988 -0.01592 -0.00562 0.00064 140 2S -0.02129 -0.00873 -0.01603 -0.00795 -0.00125 141 19 C 1S 0.00659 -0.00869 -0.00707 -0.00109 -0.00090 142 2S -0.00918 0.01919 0.01699 0.00906 0.00265 143 2PX -0.04600 0.02153 0.00387 -0.00787 0.00613 144 2PY 0.01696 0.02818 -0.02953 -0.02187 0.00294 145 2PZ 0.03497 -0.02187 0.00445 -0.00484 -0.00296 146 3S 0.00519 0.02303 0.02300 0.01582 0.00059 147 3PX -0.02794 -0.00699 -0.00175 -0.01561 0.00036 148 3PY 0.00490 0.01051 0.00031 -0.00461 -0.00021 149 3PZ 0.00687 -0.01224 -0.00257 -0.00742 -0.00345 150 4XX -0.00284 -0.00316 -0.00097 0.00061 -0.00048 151 4YY -0.00306 0.00456 -0.00140 -0.00241 0.00034 152 4ZZ 0.00512 -0.00388 0.00126 0.00065 0.00021 153 4XY 0.00068 0.00386 -0.00347 -0.00208 0.00027 154 4XZ -0.00163 0.00126 -0.00087 -0.00070 -0.00104 155 4YZ -0.00114 0.00306 0.00150 0.00113 -0.00104 156 20 H 1S 0.03113 -0.01289 0.01181 0.00640 0.00094 157 2S 0.02963 -0.01983 0.00734 0.00350 0.00366 158 21 H 1S -0.00400 -0.00739 -0.00321 0.00178 -0.00398 159 2S -0.02480 -0.03243 -0.01792 -0.02141 -0.00782 160 22 O 1S 0.03492 -0.00475 -0.01020 0.00952 -0.00322 161 2S -0.08913 0.01373 0.02120 -0.02437 0.00839 162 2PX 0.03541 -0.03147 0.01152 0.03241 -0.00944 163 2PY -0.06758 -0.02143 0.04807 -0.00628 -0.01046 164 2PZ -0.08963 0.07251 -0.03327 -0.03091 -0.02941 165 3S -0.13468 0.02484 0.01206 -0.02985 0.00468 166 3PX 0.00258 -0.02166 -0.00067 0.00691 -0.00783 167 3PY -0.05256 -0.01952 0.02862 -0.00929 -0.00632 168 3PZ -0.05651 0.03125 -0.02423 -0.02963 -0.02040 169 4XX 0.00521 0.00493 0.00303 0.00340 -0.00032 170 4YY 0.00233 0.00108 -0.00265 0.00113 0.00061 171 4ZZ 0.00369 -0.00568 0.00102 -0.00309 0.00039 172 4XY -0.00425 0.00179 0.00214 -0.00152 0.00057 173 4XZ -0.00578 0.00025 -0.00086 0.00111 0.00006 174 4YZ 0.00522 -0.00470 -0.00169 -0.00029 0.00114 175 23 O 1S -0.02204 0.00010 0.00839 -0.00190 0.00001 176 2S 0.04462 -0.00142 -0.01356 0.00722 0.00037 177 2PX -0.03899 -0.06131 0.00424 -0.00347 -0.00316 178 2PY -0.12848 -0.02256 0.07207 0.02407 -0.00010 179 2PZ -0.01855 -0.06052 -0.04181 -0.03842 -0.00257 180 3S 0.08732 0.00886 -0.03795 -0.00348 -0.00165 181 3PX -0.03135 -0.05162 -0.00044 -0.01115 -0.00260 182 3PY -0.08185 -0.00996 0.05020 0.01959 -0.00019 183 3PZ -0.02234 -0.05506 -0.03131 -0.03403 -0.00153 184 4XX 0.00069 0.00177 0.00133 0.00260 -0.00003 185 4YY -0.00732 -0.00045 0.00374 0.00171 0.00023 186 4ZZ -0.00196 -0.00144 0.00125 -0.00161 0.00020 187 4XY -0.00006 -0.00314 -0.00169 -0.00009 -0.00042 188 4XZ -0.00026 0.00113 -0.00043 -0.00069 0.00002 189 4YZ 0.00025 0.00006 -0.00031 -0.00022 0.00011 11 12 13 14 15 11 4YY 0.00122 12 4ZZ -0.00036 0.00177 13 4XY 0.00008 0.00055 0.00157 14 4XZ 0.00086 -0.00049 0.00038 0.00159 15 4YZ -0.00004 0.00000 -0.00056 -0.00008 0.00181 16 2 C 1S -0.00025 -0.00002 -0.00060 -0.00108 -0.00072 17 2S -0.00060 -0.00077 0.00158 0.00262 0.00176 18 2PX 0.00146 0.00198 -0.00189 -0.00601 -0.00142 19 2PY 0.00225 0.00006 0.00082 -0.00200 0.00062 20 2PZ 0.00099 0.00252 -0.00154 -0.00294 -0.00120 21 3S -0.00161 -0.00389 -0.00038 0.00235 0.00168 22 3PX 0.00109 0.00145 -0.00156 -0.00458 -0.00232 23 3PY 0.00074 0.00224 0.00189 -0.00115 0.00026 24 3PZ 0.00119 0.00186 -0.00098 -0.00211 0.00021 25 4XX -0.00007 0.00014 -0.00005 -0.00007 -0.00008 26 4YY 0.00015 -0.00003 0.00011 0.00007 0.00014 27 4ZZ 0.00002 0.00004 -0.00014 -0.00016 -0.00021 28 4XY -0.00001 -0.00003 -0.00001 0.00011 -0.00003 29 4XZ 0.00009 -0.00001 -0.00024 -0.00027 -0.00044 30 4YZ 0.00000 -0.00010 -0.00002 0.00001 -0.00005 31 3 C 1S 0.00014 -0.00016 0.00029 0.00012 0.00042 32 2S -0.00011 0.00093 -0.00009 -0.00031 -0.00030 33 2PX -0.00040 0.00007 0.00546 0.00234 0.00522 34 2PY -0.00008 0.00083 -0.00217 -0.00092 -0.00158 35 2PZ -0.00049 -0.00005 0.00308 0.00171 0.00311 36 3S 0.00088 -0.00051 0.00001 0.00077 -0.00202 37 3PX -0.00024 -0.00054 0.00373 0.00235 0.00404 38 3PY 0.00030 -0.00100 -0.00080 0.00078 -0.00121 39 3PZ -0.00009 -0.00011 0.00275 0.00178 0.00259 40 4XX 0.00002 0.00000 -0.00022 -0.00009 -0.00017 41 4YY -0.00001 0.00001 0.00012 0.00006 0.00007 42 4ZZ -0.00003 -0.00004 -0.00002 -0.00003 0.00005 43 4XY -0.00003 0.00007 0.00009 -0.00008 0.00009 44 4XZ 0.00004 -0.00023 -0.00026 -0.00006 -0.00011 45 4YZ -0.00003 0.00008 0.00010 0.00001 0.00008 46 4 C 1S -0.00652 0.00376 0.00011 -0.00126 -0.00094 47 2S 0.01196 -0.00871 -0.00072 0.00299 0.00176 48 2PX -0.00050 -0.00354 -0.01305 -0.00134 -0.00411 49 2PY 0.00768 -0.01074 0.00508 0.00510 -0.00039 50 2PZ 0.00132 -0.00492 -0.00442 -0.00098 -0.01358 51 3S 0.01095 -0.00908 -0.00647 0.00359 0.00473 52 3PX 0.00199 -0.00425 -0.00819 0.00003 -0.00509 53 3PY 0.00317 -0.00188 0.00235 0.00294 0.00303 54 3PZ -0.00132 -0.00197 -0.00436 -0.00229 -0.00620 55 4XX -0.00030 0.00019 0.00013 -0.00006 -0.00048 56 4YY -0.00012 -0.00030 -0.00009 -0.00025 0.00008 57 4ZZ -0.00031 0.00079 0.00000 -0.00011 0.00019 58 4XY 0.00009 0.00000 0.00003 0.00031 -0.00058 59 4XZ -0.00025 -0.00011 -0.00031 0.00001 0.00019 60 4YZ -0.00008 -0.00019 -0.00058 -0.00019 0.00061 61 5 H 1S -0.00167 0.00676 0.00634 -0.00355 -0.01345 62 2S -0.00147 0.00844 0.00604 -0.00266 -0.01024 63 6 H 1S 0.00051 0.00229 -0.00243 -0.00114 0.00701 64 2S -0.00296 0.00487 -0.00041 -0.00217 0.00665 65 7 C 1S -0.00029 -0.00095 -0.00007 -0.00034 0.00007 66 2S -0.00008 0.00042 -0.00026 0.00041 -0.00025 67 2PX 0.00185 -0.00117 -0.00515 -0.00639 -0.00503 68 2PY -0.00028 -0.00019 -0.00109 -0.00051 -0.00085 69 2PZ 0.00138 -0.00156 -0.00182 -0.00303 -0.00227 70 3S -0.00025 0.00264 0.00148 -0.00013 -0.00005 71 3PX 0.00116 -0.00164 -0.00405 -0.00435 -0.00457 72 3PY 0.00011 -0.00033 -0.00142 -0.00108 -0.00177 73 3PZ 0.00057 -0.00229 -0.00286 -0.00204 -0.00225 74 4XX 0.00000 0.00003 -0.00001 -0.00014 -0.00004 75 4YY 0.00008 -0.00005 0.00003 -0.00004 -0.00001 76 4ZZ -0.00010 -0.00020 -0.00001 0.00024 -0.00005 77 4XY 0.00001 0.00016 -0.00002 -0.00010 -0.00005 78 4XZ -0.00003 -0.00007 0.00001 0.00012 0.00003 79 4YZ -0.00002 0.00003 -0.00002 0.00001 -0.00003 80 8 H 1S -0.00008 -0.00042 0.00001 0.00034 -0.00014 81 2S -0.00004 0.00006 0.00063 0.00061 0.00044 82 9 C 1S -0.00013 -0.00033 -0.00019 -0.00001 -0.00005 83 2S 0.00012 0.00043 0.00064 0.00032 0.00062 84 2PX 0.00060 -0.00323 -0.00062 -0.00079 0.00010 85 2PY 0.00051 0.00056 0.00022 -0.00004 0.00000 86 2PZ 0.00067 -0.00212 -0.00096 -0.00078 -0.00077 87 3S 0.00001 0.00080 -0.00111 -0.00195 -0.00064 88 3PX 0.00039 -0.00298 -0.00146 -0.00054 -0.00051 89 3PY 0.00041 0.00042 -0.00024 -0.00065 -0.00063 90 3PZ 0.00063 -0.00198 -0.00013 0.00062 -0.00050 91 4XX 0.00001 -0.00004 0.00005 0.00002 0.00004 92 4YY 0.00000 -0.00003 0.00008 0.00006 0.00008 93 4ZZ 0.00000 -0.00006 -0.00023 -0.00007 -0.00020 94 4XY 0.00008 -0.00002 -0.00031 -0.00031 -0.00030 95 4XZ 0.00003 -0.00005 -0.00019 -0.00005 -0.00021 96 4YZ 0.00004 -0.00001 -0.00002 -0.00011 -0.00004 97 10 H 1S 0.00001 -0.00010 -0.00040 -0.00019 -0.00037 98 2S -0.00014 0.00003 -0.00092 -0.00060 -0.00057 99 11 H 1S 0.00011 -0.00015 0.00109 0.00042 0.00054 100 2S 0.00003 -0.00073 0.00139 0.00109 0.00106 101 12 H 1S 0.00115 -0.00051 0.00130 0.00029 0.00132 102 2S 0.00170 -0.00047 0.00010 -0.00036 0.00092 103 13 C 1S 0.00005 -0.00043 -0.00017 0.00013 -0.00020 104 2S 0.00008 0.00076 0.00072 -0.00013 0.00039 105 2PX 0.00046 -0.00081 -0.00117 0.00000 -0.00086 106 2PY 0.00026 0.00015 -0.00033 -0.00030 0.00029 107 2PZ 0.00027 0.00080 -0.00008 0.00001 0.00017 108 3S -0.00051 0.00260 0.00093 -0.00191 0.00113 109 3PX 0.00060 -0.00021 -0.00002 0.00029 -0.00053 110 3PY 0.00012 -0.00006 -0.00104 -0.00101 -0.00020 111 3PZ -0.00002 0.00076 -0.00008 -0.00045 0.00033 112 4XX 0.00007 -0.00007 -0.00035 -0.00009 -0.00034 113 4YY -0.00001 0.00001 0.00013 0.00005 0.00013 114 4ZZ -0.00004 0.00003 0.00023 0.00006 0.00018 115 4XY 0.00001 0.00004 0.00004 0.00000 -0.00001 116 4XZ 0.00003 -0.00007 -0.00002 0.00002 -0.00001 117 4YZ -0.00003 -0.00001 -0.00005 0.00000 -0.00007 118 14 H 1S 0.00033 -0.00032 -0.00128 -0.00034 -0.00108 119 2S 0.00028 -0.00144 -0.00305 -0.00062 -0.00220 120 15 H 1S -0.00038 -0.00001 0.00092 0.00021 0.00054 121 2S -0.00044 -0.00021 0.00096 0.00034 0.00087 122 16 C 1S 0.00005 -0.00016 -0.00019 0.00002 -0.00076 123 2S -0.00062 -0.00010 0.00037 -0.00007 0.00131 124 2PX 0.00094 0.00063 -0.00065 -0.00012 -0.00182 125 2PY -0.00025 -0.00044 -0.00021 -0.00013 -0.00009 126 2PZ -0.00026 0.00031 0.00053 0.00085 -0.00048 127 3S 0.00010 0.00098 0.00252 0.00241 0.00406 128 3PX -0.00021 0.00054 -0.00016 -0.00067 -0.00018 129 3PY -0.00016 0.00021 -0.00030 -0.00049 0.00080 130 3PZ -0.00010 0.00151 0.00096 -0.00008 -0.00020 131 4XX -0.00005 -0.00012 0.00002 0.00026 -0.00012 132 4YY 0.00005 0.00008 0.00005 -0.00009 0.00007 133 4ZZ 0.00000 0.00012 -0.00006 -0.00026 0.00005 134 4XY 0.00001 0.00004 -0.00003 -0.00001 -0.00007 135 4XZ 0.00004 0.00001 -0.00005 -0.00010 -0.00011 136 4YZ 0.00003 0.00002 0.00003 -0.00002 -0.00001 137 17 H 1S 0.00009 -0.00012 -0.00011 0.00077 -0.00087 138 2S 0.00024 -0.00138 -0.00081 0.00156 -0.00221 139 18 H 1S -0.00016 0.00013 -0.00028 -0.00112 0.00061 140 2S 0.00008 0.00120 -0.00041 -0.00224 -0.00075 141 19 C 1S 0.00096 -0.00057 -0.00137 -0.00004 0.00181 142 2S -0.00239 0.00111 0.00301 -0.00068 -0.00437 143 2PX -0.00374 0.00264 0.00532 -0.00384 -0.00547 144 2PY -0.00283 0.00156 0.00802 0.00057 -0.00723 145 2PZ 0.00195 -0.00165 -0.00252 0.00166 0.00160 146 3S -0.00173 0.00098 0.00263 0.00112 -0.00502 147 3PX -0.00157 0.00328 0.00344 -0.00084 -0.00130 148 3PY 0.00093 -0.00015 0.00335 0.00257 -0.00314 149 3PZ 0.00071 0.00177 -0.00021 -0.00039 0.00124 150 4XX -0.00031 0.00078 0.00045 -0.00076 0.00012 151 4YY 0.00017 -0.00013 -0.00018 0.00039 -0.00003 152 4ZZ 0.00013 -0.00067 -0.00033 0.00018 0.00020 153 4XY -0.00068 0.00053 0.00051 -0.00063 -0.00023 154 4XZ 0.00015 0.00079 0.00003 0.00020 0.00020 155 4YZ 0.00032 0.00065 0.00033 0.00006 0.00012 156 20 H 1S 0.00056 -0.00334 -0.00174 0.00117 -0.00005 157 2S 0.00073 -0.00572 -0.00256 0.00167 0.00088 158 21 H 1S -0.00002 0.00291 0.00085 -0.00022 0.00136 159 2S 0.00013 0.00705 0.00259 -0.00116 0.00382 160 22 O 1S 0.00182 -0.00090 0.00470 0.00505 -0.00413 161 2S -0.00409 0.00235 -0.01079 -0.01161 0.00922 162 2PX -0.00918 0.01398 -0.00448 -0.02005 0.01220 163 2PY 0.01653 -0.00638 -0.01261 0.01476 0.00927 164 2PZ 0.00565 0.02477 0.01651 0.00339 -0.00084 165 3S -0.00025 0.00267 -0.01469 -0.00972 0.01448 166 3PX -0.00558 0.01124 0.00028 -0.01187 0.00699 167 3PY 0.01096 -0.00436 -0.00711 0.01042 0.00564 168 3PZ 0.00317 0.01747 0.01091 0.00064 0.00083 169 4XX -0.00004 0.00019 -0.00022 -0.00006 -0.00013 170 4YY -0.00085 0.00032 0.00094 -0.00074 -0.00074 171 4ZZ 0.00003 -0.00048 -0.00014 0.00023 -0.00017 172 4XY 0.00024 -0.00030 0.00006 0.00079 -0.00053 173 4XZ 0.00022 -0.00002 0.00024 0.00065 -0.00001 174 4YZ -0.00030 -0.00107 -0.00033 -0.00029 0.00010 175 23 O 1S -0.00112 -0.00027 -0.00006 -0.00024 0.00031 176 2S 0.00166 0.00067 -0.00010 0.00049 -0.00054 177 2PX 0.00309 0.00288 0.00582 0.00024 -0.00542 178 2PY 0.00537 -0.00049 0.00300 0.00140 -0.00364 179 2PZ -0.00238 0.00310 -0.00420 -0.00091 0.00347 180 3S 0.00285 -0.00035 -0.00067 0.00291 -0.00097 181 3PX 0.00146 0.00278 0.00413 0.00006 -0.00252 182 3PY 0.00403 -0.00066 0.00134 0.00124 -0.00270 183 3PZ -0.00135 0.00230 -0.00166 -0.00036 0.00313 184 4XX 0.00007 -0.00004 -0.00054 -0.00008 -0.00008 185 4YY 0.00005 -0.00002 0.00036 -0.00014 -0.00034 186 4ZZ -0.00008 0.00005 0.00011 0.00004 0.00041 187 4XY 0.00039 -0.00016 0.00033 0.00011 -0.00019 188 4XZ -0.00029 0.00022 0.00000 -0.00009 -0.00008 189 4YZ -0.00036 0.00031 -0.00040 -0.00015 0.00004 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 0.39185 21 3S -0.19678 0.28869 -0.04144 0.00159 0.00461 22 3PX 0.00513 -0.00814 0.20155 0.02643 0.03981 23 3PY 0.00719 0.00824 0.02145 0.13272 -0.01204 24 3PZ 0.00797 -0.01694 0.04362 0.00316 0.16555 25 4XX -0.01165 -0.01268 -0.00007 -0.00550 -0.00826 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 0.00356 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 0.01042 33 2PX -0.00371 0.00846 -0.10395 -0.02505 -0.03148 34 2PY 0.01012 -0.02795 0.02502 0.03608 0.01684 35 2PZ -0.00313 0.01041 -0.03146 -0.01682 -0.05690 36 3S 0.02759 -0.02936 0.01387 0.03316 -0.02656 37 3PX -0.00344 0.00831 -0.09452 -0.02862 -0.04064 38 3PY 0.01020 -0.00626 0.00784 -0.01048 -0.02201 39 3PZ -0.00253 0.00977 -0.02866 -0.01664 -0.04662 40 4XX -0.00044 -0.00028 0.00117 0.00089 0.00130 41 4YY -0.00079 0.00055 -0.00141 -0.00117 -0.00176 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 -0.00087 0.00340 -0.00345 -0.00462 -0.00223 47 2S 0.00284 -0.00361 0.00871 0.00685 0.00600 48 2PX 0.00614 -0.01796 0.00239 0.00664 0.00500 49 2PY 0.00131 -0.00281 0.01763 0.01473 0.00876 50 2PZ 0.00598 -0.01531 0.01206 0.00694 0.00835 51 3S -0.00273 -0.01789 0.00114 0.04084 -0.00819 52 3PX 0.00469 -0.01285 0.00854 0.00807 0.02081 53 3PY -0.00257 -0.00144 -0.01041 0.01209 -0.01393 54 3PZ 0.00230 -0.01589 0.00856 0.00736 -0.00722 55 4XX -0.00010 0.00008 0.00067 -0.00035 0.00020 56 4YY 0.00014 -0.00011 -0.00040 0.00009 -0.00049 57 4ZZ -0.00016 0.00093 0.00007 -0.00083 -0.00005 58 4XY -0.00029 0.00009 -0.00546 -0.00217 -0.00308 59 4XZ 0.00012 -0.00031 0.00234 0.00092 0.00171 60 4YZ -0.00042 0.00030 -0.00522 -0.00158 -0.00311 61 5 H 1S 0.00590 -0.01362 0.02038 0.00124 0.02040 62 2S 0.00655 -0.01226 0.04793 0.01064 0.04127 63 6 H 1S -0.00232 0.00538 -0.01953 -0.00855 -0.01188 64 2S -0.00405 0.00722 -0.03565 -0.01618 -0.03080 65 7 C 1S 0.01820 -0.03387 0.01247 0.03915 -0.06920 66 2S -0.03656 0.06338 -0.02887 -0.07811 0.14401 67 2PX -0.01016 0.01980 0.18249 0.00829 0.15740 68 2PY -0.03661 0.07638 -0.00834 -0.05069 0.15694 69 2PZ 0.07343 -0.14773 0.12419 0.15366 -0.18241 70 3S 0.00947 0.01598 -0.01394 -0.09104 0.06287 71 3PX 0.00717 -0.00751 0.12104 0.02350 0.07216 72 3PY -0.00664 0.01372 0.00596 0.00955 0.08829 73 3PZ 0.00572 -0.03328 0.06022 0.05156 -0.01033 74 4XX 0.00197 -0.00391 0.00459 0.00268 -0.00489 75 4YY 0.00121 -0.00332 0.00045 0.01327 -0.00352 76 4ZZ -0.00362 0.00683 -0.00425 -0.00905 -0.00331 77 4XY -0.00128 0.00250 0.00553 0.00056 0.00434 78 4XZ 0.00125 -0.00243 -0.00985 0.00316 -0.00243 79 4YZ 0.00482 -0.00896 0.00406 -0.00230 -0.00890 80 8 H 1S 0.01303 -0.02811 0.00994 0.00382 -0.04387 81 2S 0.01856 -0.03297 0.02491 -0.00035 -0.09600 82 9 C 1S -0.00341 0.00799 -0.00013 -0.01144 0.00945 83 2S 0.00805 -0.01931 -0.00050 0.02691 -0.03038 84 2PX 0.00517 -0.01248 -0.02109 0.00683 -0.01521 85 2PY 0.01241 -0.03302 -0.00144 0.03368 -0.03576 86 2PZ -0.00307 0.00919 -0.00883 -0.00518 0.01473 87 3S -0.00219 -0.01800 0.00515 0.08499 0.04253 88 3PX -0.00079 -0.00485 -0.02906 -0.00006 0.00316 89 3PY 0.00504 -0.01555 0.01318 0.04883 0.01169 90 3PZ 0.00764 -0.00396 -0.01655 0.00308 -0.04323 91 4XX -0.00014 0.00036 -0.00090 -0.00028 -0.00089 92 4YY -0.00101 0.00208 -0.00238 -0.00429 0.00262 93 4ZZ -0.00001 -0.00008 0.00204 0.00059 0.00258 94 4XY -0.00018 0.00030 0.00905 0.00091 0.00719 95 4XZ 0.00027 -0.00062 0.00203 0.00086 -0.00004 96 4YZ 0.00211 -0.00444 0.00466 0.00633 -0.00605 97 10 H 1S -0.00745 0.01733 0.00073 -0.01537 0.03355 98 2S -0.01207 0.02472 0.00396 -0.03066 0.06994 99 11 H 1S -0.00248 0.00754 -0.00732 -0.00905 -0.00837 100 2S -0.00361 0.01354 -0.02063 -0.02462 -0.02720 101 12 H 1S -0.05974 0.11313 -0.03572 0.26354 -0.01518 102 2S -0.01318 0.02653 -0.02586 0.24291 0.00125 103 13 C 1S -0.00188 0.00452 0.00258 -0.00947 -0.00507 104 2S 0.00482 -0.00915 -0.01152 0.01815 0.01180 105 2PX -0.00233 0.01074 0.01517 -0.00543 -0.01074 106 2PY 0.01008 -0.02605 -0.02638 0.03533 0.01528 107 2PZ 0.00332 -0.00980 -0.00895 0.00623 0.01170 108 3S -0.00249 -0.01275 0.02495 0.07999 0.03944 109 3PX 0.00056 0.00525 0.01175 -0.00077 -0.01384 110 3PY 0.00694 -0.02183 -0.01115 0.05357 0.01823 111 3PZ -0.00007 -0.00678 -0.00009 0.00807 0.01469 112 4XX 0.00016 -0.00041 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 -0.00199 0.00839 0.02438 -0.00437 -0.00382 119 2S -0.00265 0.00790 0.03234 -0.01229 -0.00477 120 15 H 1S -0.00412 0.01081 0.00464 -0.01089 -0.01587 121 2S -0.00540 0.01200 0.00029 -0.02097 -0.02861 122 16 C 1S 0.01244 -0.02357 -0.03607 0.02996 0.04416 123 2S -0.02396 0.03949 0.07421 -0.05499 -0.09016 124 2PX 0.04791 -0.10350 -0.10585 0.09321 0.15611 125 2PY -0.02373 0.04945 0.08842 -0.03182 -0.07087 126 2PZ -0.04592 0.09405 0.13908 -0.08287 -0.13093 127 3S 0.00574 0.02216 0.05718 -0.11776 -0.11982 128 3PX 0.00940 -0.03227 -0.05672 0.04710 0.07741 129 3PY -0.00508 0.00883 0.04980 0.00333 -0.03348 130 3PZ -0.00844 0.03021 0.07260 -0.04274 -0.05937 131 4XX -0.00124 0.00156 -0.00790 -0.00281 -0.00508 132 4YY 0.00066 -0.00218 -0.00160 0.00987 0.00164 133 4ZZ -0.00153 0.00225 0.00636 -0.00273 0.00848 134 4XY 0.00307 -0.00569 -0.00321 -0.00244 0.00650 135 4XZ 0.00456 -0.00898 -0.00380 0.00623 0.00419 136 4YZ -0.00296 0.00534 0.00633 0.00254 -0.00393 137 17 H 1S 0.00784 -0.02317 -0.02370 0.00466 0.01466 138 2S 0.01198 -0.02844 -0.06285 0.00792 0.01757 139 18 H 1S 0.00836 -0.01923 -0.00782 0.00215 0.03479 140 2S 0.01324 -0.02578 0.00585 0.01064 0.08286 141 19 C 1S 0.00027 0.00024 0.00298 0.00030 0.00114 142 2S -0.00037 -0.00033 -0.00788 -0.00138 -0.00187 143 2PX -0.00136 0.00248 -0.01145 -0.00154 -0.00334 144 2PY -0.00231 0.00450 -0.02132 -0.00325 -0.00770 145 2PZ -0.00019 0.00111 0.00274 0.00073 0.00114 146 3S -0.00011 -0.00143 -0.01460 -0.00082 -0.00542 147 3PX -0.00091 0.00222 -0.00300 -0.00133 -0.00394 148 3PY -0.00177 0.00297 -0.02402 -0.00634 -0.01165 149 3PZ 0.00031 -0.00114 0.01039 0.00087 0.00566 150 4XX 0.00038 -0.00037 0.00278 0.00051 0.00110 151 4YY -0.00008 0.00011 -0.00156 -0.00022 -0.00039 152 4ZZ -0.00012 0.00031 -0.00053 -0.00017 -0.00010 153 4XY 0.00018 -0.00052 0.00176 0.00062 0.00084 154 4XZ 0.00032 -0.00043 0.00163 0.00015 0.00077 155 4YZ 0.00046 -0.00087 0.00279 0.00053 0.00119 156 20 H 1S -0.00090 0.00132 -0.00532 -0.00104 -0.00240 157 2S -0.00194 0.00386 -0.01248 -0.00334 -0.00852 158 21 H 1S 0.00153 -0.00249 0.01279 0.00197 0.00486 159 2S 0.00193 -0.00161 0.02778 0.00339 0.00984 160 22 O 1S -0.00086 0.00337 -0.01007 -0.00120 -0.00238 161 2S 0.00268 -0.00669 0.02195 0.00203 0.00742 162 2PX 0.00889 -0.01757 0.06628 0.01291 0.02473 163 2PY 0.00038 0.00094 -0.00085 -0.00425 -0.00146 164 2PZ 0.00866 -0.01317 0.06209 0.01558 0.02921 165 3S 0.00061 -0.01746 0.05591 0.00874 0.00522 166 3PX 0.00485 -0.01409 0.05227 0.01129 0.01698 167 3PY -0.00011 0.00345 -0.00650 -0.00475 -0.00072 168 3PZ 0.00749 -0.00983 0.05298 0.01508 0.02888 169 4XX -0.00003 0.00044 -0.00442 -0.00134 -0.00168 170 4YY 0.00025 0.00059 0.00046 0.00067 0.00094 171 4ZZ 0.00030 0.00092 0.00040 -0.00037 0.00115 172 4XY -0.00038 0.00095 -0.00295 -0.00044 -0.00067 173 4XZ -0.00027 0.00084 -0.00236 -0.00032 -0.00077 174 4YZ -0.00036 0.00061 -0.00133 0.00013 -0.00079 175 23 O 1S 0.00002 -0.00145 0.00290 0.00133 0.00101 176 2S -0.00038 0.00284 -0.00860 -0.00304 -0.00527 177 2PX -0.00122 0.00718 -0.00222 -0.00519 -0.00201 178 2PY -0.00050 0.00170 -0.00767 -0.00657 -0.00397 179 2PZ -0.00102 0.00620 0.00801 0.00389 0.00418 180 3S 0.00101 0.00704 -0.01488 -0.00944 0.00560 181 3PX -0.00035 0.00720 0.00158 -0.00442 0.00312 182 3PY -0.00002 0.00141 -0.00583 -0.00675 -0.00124 183 3PZ -0.00184 0.00707 0.00302 0.00182 -0.00072 184 4XX 0.00036 -0.00081 0.00128 0.00060 0.00032 185 4YY -0.00018 -0.00013 -0.00076 0.00003 -0.00104 186 4ZZ -0.00033 0.00024 -0.00126 -0.00029 -0.00124 187 4XY 0.00006 0.00026 0.00034 0.00010 0.00031 188 4XZ 0.00003 -0.00020 0.00061 0.00015 0.00021 189 4YZ -0.00003 0.00005 -0.00071 -0.00019 -0.00044 21 22 23 24 25 21 3S 0.29356 22 3PX -0.03135 0.13457 23 3PY -0.00443 0.02086 0.05436 24 3PZ -0.02129 0.05104 0.00139 0.08688 25 4XX -0.01007 -0.00214 -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 -0.00253 -0.00044 32 2S -0.02935 0.00831 0.00626 0.00977 -0.00028 33 2PX 0.01388 -0.09453 -0.00785 -0.02867 0.00117 34 2PY -0.03315 0.02860 -0.01048 0.01664 -0.00089 35 2PZ -0.02657 -0.04063 0.02201 -0.04660 0.00130 36 3S -0.04354 0.01187 0.00697 -0.00803 0.00016 37 3PX 0.01187 -0.08214 -0.00690 -0.03536 0.00161 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 -0.00191 -0.00291 0.00120 -0.00260 0.00024 47 2S -0.00263 0.00730 0.00026 0.00499 -0.00030 48 2PX 0.00497 0.01486 -0.01266 -0.00067 0.00127 49 2PY -0.00300 0.01430 -0.00282 0.01856 -0.00119 50 2PZ -0.00919 0.02575 -0.00905 -0.00178 0.00139 51 3S -0.00973 0.00299 0.00289 -0.00038 0.00013 52 3PX 0.00119 0.01713 -0.00775 0.00678 0.00033 53 3PY -0.00634 -0.01235 0.00361 -0.00139 0.00014 54 3PZ -0.00801 0.01411 -0.00454 -0.00698 0.00142 55 4XX 0.00043 0.00098 -0.00086 -0.00015 -0.00003 56 4YY 0.00088 -0.00024 -0.00030 -0.00009 0.00002 57 4ZZ -0.00051 -0.00054 0.00100 -0.00011 0.00000 58 4XY -0.00001 -0.00373 -0.00080 -0.00275 0.00022 59 4XZ 0.00077 0.00234 -0.00078 0.00178 -0.00009 60 4YZ 0.00202 -0.00404 -0.00121 -0.00259 0.00017 61 5 H 1S -0.02749 0.02254 0.01069 0.00693 0.00073 62 2S -0.03277 0.04294 0.01626 0.02357 -0.00068 63 6 H 1S 0.00795 -0.02138 0.00249 -0.01045 0.00033 64 2S 0.00730 -0.03645 0.00298 -0.02163 0.00129 65 7 C 1S -0.01204 -0.00123 0.01123 -0.01450 0.00275 66 2S 0.03990 0.00106 -0.02913 0.03845 -0.00570 67 2PX 0.00229 0.13403 0.01796 0.08768 -0.00647 68 2PY 0.05281 0.00033 -0.00612 0.07193 -0.00277 69 2PZ -0.16228 0.05750 0.06279 -0.04940 0.00710 70 3S -0.02059 -0.00534 -0.01665 0.00407 -0.00163 71 3PX -0.01951 0.08767 0.01809 0.04372 -0.00327 72 3PY 0.00713 0.01721 0.00191 0.04174 -0.00219 73 3PZ -0.03123 0.03953 0.01565 0.00713 0.00056 74 4XX -0.00338 0.00206 0.00127 -0.00047 0.00031 75 4YY -0.00244 0.00142 0.00390 -0.00119 -0.00012 76 4ZZ 0.00650 -0.00442 -0.00290 -0.00262 0.00007 77 4XY 0.00289 0.00489 -0.00013 0.00337 -0.00022 78 4XZ 0.00011 -0.00561 -0.00002 -0.00236 0.00014 79 4YZ -0.01073 0.00132 -0.00060 -0.00332 0.00052 80 8 H 1S -0.05137 -0.00536 0.00707 -0.01816 0.00274 81 2S -0.05570 -0.00627 0.00968 -0.03605 0.00426 82 9 C 1S 0.00707 -0.00155 -0.00344 0.00614 0.00018 83 2S -0.01923 0.00071 0.00954 -0.01691 -0.00032 84 2PX -0.03007 -0.03302 0.01633 -0.02827 0.00004 85 2PY -0.02492 0.01267 -0.00507 -0.02794 -0.00146 86 2PZ 0.04786 -0.01349 -0.00176 0.01867 0.00054 87 3S -0.00699 0.02003 0.02323 0.02046 -0.00182 88 3PX -0.00548 -0.02961 0.00540 -0.01332 0.00032 89 3PY -0.01195 0.02142 0.00733 0.00760 -0.00178 90 3PZ 0.00647 -0.02113 0.00345 -0.02030 0.00101 91 4XX 0.00071 -0.00118 0.00002 -0.00014 0.00010 92 4YY 0.00177 -0.00133 -0.00120 -0.00025 -0.00014 93 4ZZ 0.00061 0.00192 -0.00061 0.00243 0.00001 94 4XY 0.00033 0.00702 0.00063 0.00475 -0.00025 95 4XZ -0.00094 0.00233 0.00008 -0.00025 -0.00002 96 4YZ -0.00699 0.00236 0.00322 -0.00245 0.00016 97 10 H 1S 0.03976 0.00069 -0.00619 0.02891 -0.00008 98 2S 0.04600 0.00681 -0.01435 0.04555 -0.00094 99 11 H 1S 0.00684 -0.00885 0.00887 -0.00706 0.00003 100 2S 0.01579 -0.02051 0.00300 -0.01989 0.00000 101 12 H 1S 0.11157 -0.00249 0.08502 -0.01079 -0.00811 102 2S 0.03260 0.00815 0.07297 0.00334 -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 -0.01493 0.01466 0.02170 -0.02705 0.00047 106 2PY -0.02630 -0.01498 0.01261 0.01784 -0.00243 107 2PZ -0.01128 -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 -0.01673 -0.00002 110 3PY -0.01953 -0.00004 0.01613 0.01327 -0.00159 111 3PZ -0.00764 -0.00018 -0.00304 0.01047 -0.00061 112 4XX -0.00068 0.00403 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 0.00238 0.00205 -0.00053 -0.00114 0.00022 118 14 H 1S -0.00713 0.02215 0.00996 -0.01260 -0.00032 119 2S -0.00383 0.02883 0.00251 -0.01211 -0.00043 120 15 H 1S 0.01433 -0.00149 0.00439 -0.00934 0.00148 121 2S 0.01286 -0.01140 0.00185 -0.01853 0.00239 122 16 C 1S 0.00108 -0.00169 0.00483 0.00524 -0.00217 123 2S 0.01380 0.01260 -0.01501 -0.01806 0.00325 124 2PX -0.06881 -0.04390 0.00851 0.05918 0.00835 125 2PY 0.03172 0.03956 -0.01130 -0.02974 0.00373 126 2PZ 0.09340 0.03898 -0.01733 -0.04187 0.00582 127 3S -0.00961 -0.01345 -0.02718 -0.03146 0.00542 128 3PX -0.01393 -0.02375 0.00356 0.02816 0.00302 129 3PY 0.00117 0.02540 -0.00174 -0.00868 0.00205 130 3PZ 0.02437 0.02247 -0.00469 -0.01694 0.00314 131 4XX 0.00363 -0.00668 -0.00209 -0.00403 0.00072 132 4YY -0.00155 0.00045 0.00350 0.00122 -0.00030 133 4ZZ -0.00028 0.00567 -0.00006 0.00431 -0.00057 134 4XY -0.00384 -0.00178 -0.00226 0.00328 0.00043 135 4XZ -0.00794 -0.00103 0.00120 0.00202 0.00031 136 4YZ 0.00518 0.00284 0.00179 -0.00106 0.00007 137 17 H 1S -0.01004 -0.02695 -0.01211 0.00690 0.00852 138 2S -0.00441 -0.04469 -0.01397 -0.00203 0.00744 139 18 H 1S -0.03973 0.00861 -0.00045 0.01725 -0.00315 140 2S -0.04434 0.02827 0.00503 0.03715 -0.00459 141 19 C 1S -0.00368 0.00193 0.00126 0.00180 0.00012 142 2S 0.00582 -0.00376 -0.00123 -0.00621 -0.00003 143 2PX 0.01153 -0.00372 -0.00220 -0.01195 -0.00057 144 2PY 0.01392 -0.01392 0.00029 -0.01122 -0.00046 145 2PZ 0.00544 0.00371 -0.00570 0.00117 -0.00027 146 3S 0.00443 -0.00690 -0.00086 -0.00892 0.00036 147 3PX 0.00017 -0.00164 0.00250 -0.00283 -0.00001 148 3PY 0.00332 -0.01831 -0.00133 -0.01093 0.00026 149 3PZ -0.00744 0.00652 0.00363 0.00588 0.00012 150 4XX -0.00272 0.00165 0.00215 0.00123 0.00011 151 4YY 0.00080 -0.00111 -0.00083 -0.00030 -0.00008 152 4ZZ 0.00178 -0.00018 -0.00126 -0.00036 -0.00006 153 4XY 0.00033 0.00147 0.00048 0.00065 -0.00003 154 4XZ -0.00332 0.00067 0.00188 0.00154 0.00013 155 4YZ -0.00359 0.00202 0.00136 0.00160 0.00013 156 20 H 1S 0.01210 -0.00158 -0.00877 -0.00402 -0.00031 157 2S 0.02086 -0.00651 -0.01475 -0.00778 -0.00056 158 21 H 1S -0.01620 0.00529 0.01053 0.00921 0.00061 159 2S -0.02885 0.01286 0.01947 0.01837 0.00067 160 22 O 1S 0.00144 -0.00263 0.00207 -0.00641 0.00006 161 2S 0.00391 0.00682 -0.00695 0.01294 -0.00007 162 2PX -0.04871 0.04551 0.02807 0.03116 0.00328 163 2PY -0.02110 -0.01180 -0.00720 0.01289 0.00016 164 2PZ -0.09214 0.03822 0.05303 0.04299 0.00251 165 3S -0.02042 0.02384 -0.00112 0.02508 -0.00018 166 3PX -0.04107 0.03456 0.02404 0.02365 0.00192 167 3PY -0.00960 -0.01157 -0.00614 0.00743 -0.00012 168 3PZ -0.06531 0.03391 0.03855 0.03640 0.00158 169 4XX 0.00033 -0.00300 -0.00034 -0.00159 0.00023 170 4YY 0.00178 0.00115 0.00060 -0.00051 -0.00007 171 4ZZ 0.00200 0.00059 -0.00102 0.00014 -0.00017 172 4XY 0.00204 -0.00209 -0.00096 -0.00127 -0.00014 173 4XZ 0.00053 -0.00173 -0.00002 -0.00067 -0.00003 174 4YZ 0.00375 -0.00076 -0.00165 -0.00120 -0.00017 175 23 O 1S 0.00457 0.00208 -0.00260 0.00092 -0.00012 176 2S -0.01157 -0.00613 0.00614 -0.00468 0.00034 177 2PX -0.01283 -0.00674 0.01518 -0.00522 0.00028 178 2PY -0.00841 -0.00804 -0.00076 -0.00885 0.00028 179 2PZ -0.00224 -0.00040 0.01152 0.00888 -0.00064 180 3S -0.00786 -0.01128 0.00441 0.00203 -0.00003 181 3PX -0.00782 -0.00337 0.01145 0.00046 -0.00008 182 3PY -0.00527 -0.00637 -0.00116 -0.00584 0.00023 183 3PZ -0.00103 -0.00407 0.00956 0.00422 -0.00059 184 4XX -0.00078 0.00131 0.00004 0.00027 0.00006 185 4YY -0.00018 -0.00066 0.00002 -0.00119 0.00002 186 4ZZ 0.00069 -0.00124 -0.00035 -0.00071 -0.00001 187 4XY -0.00056 0.00016 0.00050 0.00023 -0.00001 188 4XZ -0.00010 0.00064 -0.00005 0.00038 0.00001 189 4YZ 0.00019 -0.00054 0.00017 -0.00034 0.00004 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 0.00049 -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 -0.00007 0.00001 -0.00027 -0.00049 -0.00025 47 2S 0.00036 0.00038 0.00025 0.00107 0.00040 48 2PX -0.00064 0.00194 0.00122 0.00619 0.00130 49 2PY 0.00103 -0.00083 0.00074 -0.00141 0.00016 50 2PZ -0.00063 0.00185 0.00073 0.00555 0.00105 51 3S 0.00170 0.00004 0.00048 0.00208 0.00116 52 3PX -0.00053 0.00198 0.00048 0.00506 0.00053 53 3PY 0.00098 -0.00133 0.00017 -0.00188 0.00013 54 3PZ -0.00051 0.00116 0.00049 0.00352 0.00100 55 4XX -0.00004 0.00004 -0.00002 0.00011 0.00003 56 4YY -0.00001 -0.00003 0.00003 0.00004 0.00003 57 4ZZ 0.00001 -0.00004 -0.00007 -0.00023 -0.00008 58 4XY -0.00012 0.00003 0.00009 0.00026 0.00010 59 4XZ 0.00006 -0.00003 0.00008 -0.00006 -0.00001 60 4YZ -0.00007 -0.00005 0.00009 0.00011 0.00008 61 5 H 1S -0.00119 0.00145 -0.00043 0.00289 -0.00033 62 2S -0.00045 0.00205 -0.00066 0.00206 -0.00100 63 6 H 1S -0.00020 -0.00034 -0.00021 -0.00086 -0.00012 64 2S -0.00042 -0.00109 -0.00013 -0.00196 -0.00006 65 7 C 1S 0.00161 -0.00434 -0.00115 0.00133 0.00435 66 2S -0.00337 0.00759 0.00233 -0.00236 -0.00871 67 2PX -0.00018 0.00511 -0.00459 0.01200 -0.00393 68 2PY -0.01232 0.00900 -0.00024 -0.00174 0.00304 69 2PZ 0.00173 0.00395 -0.00387 0.00221 0.00980 70 3S -0.00546 0.00806 0.00182 -0.00125 -0.00542 71 3PX -0.00019 0.00416 -0.00308 0.00835 -0.00080 72 3PY -0.00297 0.00397 0.00027 0.00080 -0.00012 73 3PZ 0.00071 0.00238 -0.00168 0.00240 0.00183 74 4XX -0.00004 -0.00013 -0.00014 0.00008 0.00041 75 4YY 0.00096 -0.00047 -0.00005 0.00026 -0.00008 76 4ZZ -0.00069 0.00016 0.00003 -0.00040 0.00031 77 4XY 0.00013 -0.00017 0.00001 -0.00009 -0.00014 78 4XZ 0.00045 -0.00046 0.00021 0.00017 -0.00007 79 4YZ -0.00038 0.00038 0.00005 -0.00030 0.00039 80 8 H 1S -0.00556 0.00659 -0.00010 -0.00402 0.00406 81 2S -0.00527 0.00408 -0.00095 -0.00382 0.00629 82 9 C 1S -0.00185 0.00103 -0.00017 -0.00043 0.00123 83 2S 0.00428 -0.00218 0.00048 0.00068 -0.00226 84 2PX -0.00018 0.00229 -0.00265 0.00707 -0.00036 85 2PY 0.00989 -0.00349 0.00132 0.00076 -0.00717 86 2PZ -0.00142 0.00131 -0.00153 0.00333 0.00061 87 3S 0.00642 -0.00234 0.00039 0.00340 -0.00410 88 3PX -0.00066 0.00170 -0.00147 0.00530 -0.00031 89 3PY 0.00506 -0.00134 0.00021 0.00078 -0.00249 90 3PZ -0.00003 -0.00003 -0.00093 0.00191 0.00173 91 4XX -0.00018 0.00002 -0.00005 -0.00005 0.00020 92 4YY -0.00003 0.00017 0.00007 -0.00008 -0.00038 93 4ZZ -0.00025 0.00009 0.00001 0.00001 0.00028 94 4XY -0.00002 0.00023 -0.00017 0.00047 -0.00009 95 4XZ 0.00012 0.00001 0.00005 0.00007 -0.00005 96 4YZ 0.00015 0.00012 -0.00015 0.00009 0.00029 97 10 H 1S -0.00253 0.00052 -0.00010 0.00007 0.00104 98 2S -0.00367 0.00154 -0.00001 0.00002 0.00036 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 0.00085 -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 0.00196 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 0.00017 -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 -0.00102 0.00149 0.00087 0.00039 -0.00054 119 2S -0.00202 0.00252 0.00114 0.00119 -0.00035 120 15 H 1S -0.00152 -0.00049 0.00075 -0.00039 -0.00062 121 2S -0.00248 -0.00056 0.00054 -0.00038 -0.00067 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 -0.01030 0.00641 128 3PX 0.00228 -0.00258 0.00160 0.00109 -0.00361 129 3PY -0.00365 0.00115 0.00156 -0.00311 -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 -0.00238 -0.00292 0.00078 -0.00297 -0.00156 138 2S -0.00166 -0.00322 0.00206 -0.00037 -0.00201 139 18 H 1S -0.00269 0.00875 0.00196 -0.00197 -0.00112 140 2S -0.00207 0.00871 0.00230 0.00141 -0.00288 141 19 C 1S 0.00016 0.00000 -0.00009 -0.00028 -0.00002 142 2S -0.00029 0.00021 0.00009 0.00103 0.00011 143 2PX 0.00007 0.00019 0.00001 0.00039 0.00014 144 2PY 0.00012 -0.00036 0.00032 -0.00031 0.00006 145 2PZ 0.00020 0.00013 -0.00026 -0.00035 -0.00013 146 3S -0.00018 0.00015 0.00023 0.00132 0.00028 147 3PX 0.00014 -0.00032 0.00005 -0.00112 0.00004 148 3PY -0.00009 -0.00034 0.00020 -0.00033 0.00009 149 3PZ 0.00009 0.00010 -0.00030 -0.00019 -0.00027 150 4XX 0.00000 -0.00001 -0.00007 -0.00008 -0.00004 151 4YY 0.00002 0.00000 0.00007 0.00004 0.00001 152 4ZZ 0.00000 -0.00003 -0.00001 -0.00008 -0.00002 153 4XY -0.00001 0.00002 0.00002 0.00005 0.00001 154 4XZ -0.00001 0.00001 0.00000 0.00002 -0.00003 155 4YZ -0.00004 0.00006 0.00000 0.00017 0.00001 156 20 H 1S -0.00002 0.00003 -0.00004 0.00001 0.00002 157 2S -0.00005 -0.00026 0.00022 -0.00094 0.00021 158 21 H 1S -0.00012 -0.00010 -0.00014 -0.00018 -0.00016 159 2S 0.00015 -0.00040 -0.00043 -0.00174 -0.00049 160 22 O 1S 0.00031 0.00003 0.00009 -0.00002 0.00011 161 2S -0.00072 -0.00014 -0.00028 0.00003 -0.00026 162 2PX -0.00077 0.00034 -0.00102 0.00068 -0.00025 163 2PY 0.00000 -0.00011 -0.00006 -0.00041 -0.00032 164 2PZ 0.00015 0.00078 -0.00019 0.00164 -0.00033 165 3S -0.00078 0.00104 -0.00071 0.00045 0.00033 166 3PX -0.00033 0.00043 -0.00084 0.00008 -0.00012 167 3PY 0.00010 -0.00035 0.00010 -0.00086 -0.00035 168 3PZ 0.00028 0.00031 -0.00031 0.00070 -0.00054 169 4XX -0.00008 -0.00007 0.00009 0.00016 0.00002 170 4YY 0.00004 -0.00002 -0.00001 0.00008 -0.00002 171 4ZZ 0.00001 -0.00003 -0.00003 -0.00015 -0.00008 172 4XY 0.00002 -0.00001 0.00002 0.00003 -0.00001 173 4XZ 0.00005 -0.00005 0.00005 -0.00011 -0.00001 174 4YZ 0.00004 -0.00006 -0.00001 -0.00017 0.00001 175 23 O 1S -0.00012 -0.00010 0.00009 0.00001 0.00003 176 2S 0.00021 0.00019 -0.00022 0.00001 0.00002 177 2PX 0.00017 -0.00013 -0.00113 -0.00181 -0.00051 178 2PY -0.00052 0.00023 -0.00053 0.00036 -0.00004 179 2PZ 0.00104 -0.00054 -0.00061 -0.00291 -0.00067 180 3S 0.00004 0.00037 -0.00019 0.00034 -0.00034 181 3PX 0.00017 -0.00021 -0.00088 -0.00170 -0.00056 182 3PY -0.00054 0.00038 -0.00043 0.00067 -0.00006 183 3PZ 0.00085 -0.00068 -0.00053 -0.00292 -0.00055 184 4XX -0.00001 0.00007 0.00002 0.00018 0.00003 185 4YY -0.00001 0.00001 -0.00003 0.00004 0.00002 186 4ZZ 0.00000 -0.00008 0.00001 -0.00017 -0.00001 187 4XY 0.00003 -0.00002 -0.00002 -0.00010 -0.00002 188 4XZ 0.00000 -0.00001 0.00003 0.00000 0.00000 189 4YZ 0.00001 0.00000 0.00000 -0.00002 -0.00001 31 32 33 34 35 31 3 C 1S 2.05493 32 2S -0.06108 0.32601 33 2PX 0.00137 0.00135 0.34894 34 2PY 0.00186 0.00372 0.01259 0.41139 35 2PZ -0.00409 0.00570 -0.03323 0.01965 0.39187 36 3S -0.19677 0.28868 -0.04141 -0.00161 0.00463 37 3PX 0.00513 -0.00814 0.20158 -0.02642 0.03981 38 3PY -0.00719 -0.00824 -0.02144 0.13270 0.01205 39 3PZ 0.00797 -0.01694 0.04362 -0.00316 0.16555 40 4XX -0.01164 -0.01268 -0.00008 0.00550 -0.00825 41 4YY -0.01845 0.00165 -0.00441 -0.02175 -0.00238 42 4ZZ -0.01376 -0.00746 0.00382 0.00996 0.00780 43 4XY -0.00144 0.00305 0.00713 -0.00232 -0.00298 44 4XZ 0.00268 -0.00572 0.00068 -0.00586 0.00628 45 4YZ -0.00106 0.00231 -0.00357 0.00095 0.01163 46 4 C 1S -0.00178 0.00203 0.01014 -0.00431 0.00361 47 2S 0.00088 -0.01175 -0.01512 0.00318 -0.00712 48 2PX -0.00337 0.00216 -0.09617 0.03273 -0.05343 49 2PY -0.00036 0.00341 0.02838 -0.01780 0.01151 50 2PZ -0.00708 0.00895 -0.08499 0.02216 -0.05579 51 3S 0.01627 -0.00059 -0.03824 0.03809 0.00096 52 3PX 0.00364 -0.00783 -0.05824 0.02307 -0.04995 53 3PY 0.00002 0.00570 0.03775 0.00623 0.02707 54 3PZ 0.00155 0.00701 -0.05985 0.01612 -0.01994 55 4XX -0.00145 0.00260 -0.00450 0.00217 -0.00488 56 4YY -0.00025 -0.00060 0.00146 -0.00225 0.00099 57 4ZZ -0.00002 -0.00077 0.00198 -0.00006 0.00252 58 4XY 0.00060 -0.00158 0.00189 0.00082 0.00154 59 4XZ -0.00108 0.00262 -0.00601 0.00199 -0.00294 60 4YZ 0.00072 -0.00176 0.00141 0.00062 0.00120 61 5 H 1S -0.00232 0.00538 -0.01953 0.00854 -0.01188 62 2S -0.00405 0.00722 -0.03566 0.01617 -0.03079 63 6 H 1S 0.00589 -0.01361 0.02038 -0.00124 0.02039 64 2S 0.00655 -0.01226 0.04793 -0.01065 0.04125 65 7 C 1S -0.00341 0.00799 -0.00013 0.01143 0.00945 66 2S 0.00805 -0.01931 -0.00049 -0.02690 -0.03038 67 2PX 0.00518 -0.01250 -0.02109 -0.00684 -0.01522 68 2PY -0.01241 0.03302 0.00143 0.03367 0.03576 69 2PZ -0.00307 0.00919 -0.00883 0.00518 0.01474 70 3S -0.00219 -0.01801 0.00518 -0.08500 0.04251 71 3PX -0.00079 -0.00485 -0.02906 0.00004 0.00316 72 3PY -0.00504 0.01555 -0.01321 0.04884 -0.01167 73 3PZ 0.00764 -0.00395 -0.01656 -0.00307 -0.04324 74 4XX -0.00014 0.00036 -0.00090 0.00028 -0.00088 75 4YY -0.00100 0.00207 -0.00238 0.00428 0.00262 76 4ZZ -0.00001 -0.00008 0.00204 -0.00059 0.00258 77 4XY 0.00018 -0.00030 -0.00905 0.00091 -0.00719 78 4XZ 0.00027 -0.00062 0.00203 -0.00086 -0.00005 79 4YZ -0.00211 0.00444 -0.00466 0.00633 0.00605 80 8 H 1S -0.00745 0.01733 0.00073 0.01536 0.03355 81 2S -0.01207 0.02472 0.00396 0.03064 0.06995 82 9 C 1S 0.01820 -0.03388 0.01248 -0.03913 -0.06921 83 2S -0.03656 0.06338 -0.02889 0.07807 0.14403 84 2PX -0.01017 0.01983 0.18251 -0.00826 0.15744 85 2PY 0.03659 -0.07634 0.00837 -0.05062 -0.15686 86 2PZ 0.07344 -0.14775 0.12424 -0.15360 -0.18249 87 3S 0.00947 0.01599 -0.01397 0.09103 0.06288 88 3PX 0.00716 -0.00750 0.12106 -0.02348 0.07217 89 3PY 0.00664 -0.01372 -0.00595 0.00958 -0.08827 90 3PZ 0.00572 -0.03329 0.06025 -0.05154 -0.01036 91 4XX 0.00197 -0.00391 0.00460 -0.00268 -0.00489 92 4YY 0.00121 -0.00333 0.00045 -0.01327 -0.00353 93 4ZZ -0.00362 0.00683 -0.00425 0.00905 -0.00331 94 4XY 0.00128 -0.00250 -0.00552 0.00056 -0.00434 95 4XZ 0.00125 -0.00243 -0.00985 -0.00317 -0.00244 96 4YZ -0.00482 0.00896 -0.00406 -0.00231 0.00890 97 10 H 1S 0.01303 -0.02811 0.00993 -0.00381 -0.04387 98 2S 0.01856 -0.03297 0.02490 0.00038 -0.09601 99 11 H 1S -0.05974 0.11313 -0.03565 -0.26354 -0.01525 100 2S -0.01318 0.02654 -0.02581 -0.24292 0.00119 101 12 H 1S -0.00248 0.00754 -0.00733 0.00905 -0.00836 102 2S -0.00361 0.01354 -0.02065 0.02463 -0.02719 103 13 C 1S 0.01244 -0.02357 -0.03606 -0.02998 0.04416 104 2S -0.02396 0.03949 0.07419 0.05503 -0.09016 105 2PX 0.04790 -0.10347 -0.10576 -0.09326 0.15607 106 2PY 0.02376 -0.04950 -0.08847 -0.03190 0.07094 107 2PZ -0.04592 0.09406 0.13903 0.08294 -0.13092 108 3S 0.00574 0.02217 0.05711 0.11781 -0.11981 109 3PX 0.00940 -0.03226 -0.05666 -0.04713 0.07739 110 3PY 0.00508 -0.00885 -0.04984 0.00329 0.03351 111 3PZ -0.00844 0.03021 0.07257 0.04278 -0.05937 112 4XX -0.00124 0.00155 -0.00791 0.00281 -0.00507 113 4YY 0.00066 -0.00218 -0.00159 -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 -0.00651 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 0.00784 -0.02317 -0.02370 -0.00467 0.01467 119 2S 0.01198 -0.02844 -0.06285 -0.00793 0.01758 120 15 H 1S 0.00836 -0.01923 -0.00781 -0.00217 0.03479 121 2S 0.01324 -0.02578 0.00587 -0.01066 0.08286 122 16 C 1S -0.00188 0.00452 0.00258 0.00948 -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 0.03534 -0.01527 126 2PZ 0.00332 -0.00979 -0.00894 -0.00623 0.01169 127 3S -0.00249 -0.01275 0.02499 -0.08000 0.03943 128 3PX 0.00056 0.00525 0.01173 0.00077 -0.01384 129 3PY -0.00694 0.02183 0.01113 0.05358 -0.01822 130 3PZ -0.00008 -0.00677 -0.00007 -0.00805 0.01469 131 4XX 0.00016 -0.00042 0.00365 -0.00128 0.00196 132 4YY -0.00049 0.00082 -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 -0.00280 0.00362 137 17 H 1S -0.00198 0.00839 0.02437 0.00437 -0.00381 138 2S -0.00264 0.00790 0.03232 0.01229 -0.00475 139 18 H 1S -0.00412 0.01082 0.00465 0.01090 -0.01587 140 2S -0.00541 0.01200 0.00031 0.02099 -0.02861 141 19 C 1S 0.00027 0.00024 0.00298 -0.00030 0.00114 142 2S -0.00037 -0.00033 -0.00788 0.00138 -0.00187 143 2PX -0.00136 0.00248 -0.01145 0.00154 -0.00334 144 2PY 0.00231 -0.00450 0.02132 -0.00325 0.00769 145 2PZ -0.00019 0.00111 0.00274 -0.00073 0.00114 146 3S -0.00011 -0.00143 -0.01460 0.00083 -0.00543 147 3PX -0.00091 0.00222 -0.00299 0.00133 -0.00394 148 3PY 0.00177 -0.00297 0.02402 -0.00634 0.01164 149 3PZ 0.00031 -0.00114 0.01039 -0.00087 0.00566 150 4XX 0.00038 -0.00037 0.00278 -0.00051 0.00110 151 4YY -0.00008 0.00011 -0.00156 0.00022 -0.00039 152 4ZZ -0.00012 0.00031 -0.00053 0.00017 -0.00010 153 4XY -0.00018 0.00052 -0.00176 0.00062 -0.00084 154 4XZ 0.00032 -0.00043 0.00163 -0.00015 0.00077 155 4YZ -0.00046 0.00087 -0.00279 0.00053 -0.00119 156 20 H 1S -0.00090 0.00132 -0.00532 0.00104 -0.00240 157 2S -0.00194 0.00386 -0.01248 0.00334 -0.00851 158 21 H 1S 0.00153 -0.00249 0.01279 -0.00197 0.00486 159 2S 0.00193 -0.00161 0.02779 -0.00339 0.00985 160 22 O 1S 0.00002 -0.00145 0.00291 -0.00133 0.00101 161 2S -0.00038 0.00284 -0.00860 0.00304 -0.00527 162 2PX -0.00122 0.00718 -0.00223 0.00519 -0.00202 163 2PY 0.00050 -0.00170 0.00768 -0.00657 0.00397 164 2PZ -0.00102 0.00620 0.00800 -0.00389 0.00417 165 3S 0.00101 0.00704 -0.01489 0.00944 0.00560 166 3PX -0.00035 0.00720 0.00156 0.00442 0.00312 167 3PY 0.00002 -0.00141 0.00583 -0.00675 0.00124 168 3PZ -0.00184 0.00706 0.00302 -0.00182 -0.00072 169 4XX 0.00036 -0.00081 0.00128 -0.00060 0.00032 170 4YY -0.00018 -0.00013 -0.00076 -0.00003 -0.00104 171 4ZZ -0.00033 0.00024 -0.00126 0.00029 -0.00124 172 4XY -0.00006 -0.00026 -0.00034 0.00010 -0.00031 173 4XZ 0.00003 -0.00020 0.00061 -0.00015 0.00021 174 4YZ 0.00003 -0.00005 0.00071 -0.00019 0.00044 175 23 O 1S -0.00086 0.00337 -0.01007 0.00120 -0.00238 176 2S 0.00268 -0.00668 0.02195 -0.00203 0.00742 177 2PX 0.00889 -0.01756 0.06628 -0.01290 0.02472 178 2PY -0.00038 -0.00094 0.00084 -0.00424 0.00145 179 2PZ 0.00866 -0.01316 0.06210 -0.01558 0.02921 180 3S 0.00061 -0.01745 0.05590 -0.00873 0.00522 181 3PX 0.00484 -0.01409 0.05226 -0.01129 0.01698 182 3PY 0.00011 -0.00345 0.00650 -0.00474 0.00071 183 3PZ 0.00749 -0.00983 0.05299 -0.01507 0.02888 184 4XX -0.00003 0.00044 -0.00442 0.00134 -0.00168 185 4YY 0.00025 0.00059 0.00045 -0.00067 0.00094 186 4ZZ 0.00030 0.00092 0.00040 0.00036 0.00115 187 4XY 0.00038 -0.00095 0.00295 -0.00044 0.00067 188 4XZ -0.00027 0.00084 -0.00236 0.00032 -0.00077 189 4YZ 0.00036 -0.00061 0.00133 0.00013 0.00079 36 37 38 39 40 36 3S 0.29351 37 3PX -0.03134 0.13460 38 3PY 0.00441 -0.02085 0.05434 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 -0.00166 0.00000 -0.00012 44 4XZ -0.00466 0.00247 -0.00207 0.00273 -0.00009 45 4YZ 0.00248 -0.00016 0.00083 0.00367 -0.00033 46 4 C 1S 0.00643 -0.00003 -0.00140 0.00539 -0.00117 47 2S -0.00116 -0.00216 0.00541 -0.00889 0.00202 48 2PX -0.00328 -0.06340 0.00957 -0.04566 0.00413 49 2PY 0.00309 0.01665 0.00034 0.02344 -0.00259 50 2PZ 0.03656 -0.06052 0.02168 -0.04284 0.00356 51 3S 0.01384 -0.01594 0.01741 -0.01386 0.00247 52 3PX -0.00397 -0.04197 0.00784 -0.03718 0.00353 53 3PY 0.00071 0.02790 -0.00033 0.02218 -0.00196 54 3PZ 0.01977 -0.03872 0.01251 -0.02313 0.00187 55 4XX 0.00638 -0.00377 0.00275 -0.00391 -0.00016 56 4YY -0.00161 0.00109 -0.00074 0.00119 -0.00007 57 4ZZ -0.00388 0.00146 -0.00224 0.00186 0.00014 58 4XY 0.00038 0.00156 0.00189 0.00098 0.00005 59 4XZ 0.00234 -0.00458 0.00115 -0.00211 -0.00007 60 4YZ -0.00168 0.00232 0.00026 -0.00022 0.00008 61 5 H 1S 0.00796 -0.02138 -0.00249 -0.01045 0.00033 62 2S 0.00730 -0.03645 -0.00298 -0.02163 0.00129 63 6 H 1S -0.02747 0.02254 -0.01068 0.00693 0.00073 64 2S -0.03274 0.04294 -0.01625 0.02356 -0.00068 65 7 C 1S 0.00706 -0.00155 0.00343 0.00614 0.00018 66 2S -0.01922 0.00072 -0.00954 -0.01691 -0.00032 67 2PX -0.03005 -0.03302 -0.01631 -0.02829 0.00004 68 2PY 0.02490 -0.01268 -0.00509 0.02793 0.00146 69 2PZ 0.04788 -0.01350 0.00176 0.01867 0.00054 70 3S -0.00698 0.02004 -0.02323 0.02045 -0.00182 71 3PX -0.00546 -0.02961 -0.00540 -0.01333 0.00031 72 3PY 0.01195 -0.02143 0.00733 -0.00761 0.00178 73 3PZ 0.00648 -0.02114 -0.00345 -0.02031 0.00101 74 4XX 0.00071 -0.00118 -0.00002 -0.00014 0.00010 75 4YY 0.00177 -0.00133 0.00120 -0.00025 -0.00014 76 4ZZ 0.00061 0.00192 0.00061 0.00243 0.00001 77 4XY -0.00034 -0.00702 0.00063 -0.00475 0.00025 78 4XZ -0.00094 0.00233 -0.00008 -0.00025 -0.00002 79 4YZ 0.00699 -0.00236 0.00322 0.00245 -0.00016 80 8 H 1S 0.03976 0.00069 0.00618 0.02891 -0.00008 81 2S 0.04600 0.00681 0.01434 0.04556 -0.00094 82 9 C 1S -0.01204 -0.00123 -0.01122 -0.01450 0.00275 83 2S 0.03990 0.00105 0.02912 0.03846 -0.00570 84 2PX 0.00235 0.13405 -0.01793 0.08769 -0.00647 85 2PY -0.05277 -0.00030 -0.00609 -0.07189 0.00276 86 2PZ -0.16228 0.05751 -0.06276 -0.04943 0.00709 87 3S -0.02057 -0.00535 0.01666 0.00407 -0.00163 88 3PX -0.01947 0.08768 -0.01807 0.04372 -0.00328 89 3PY -0.00712 -0.01719 0.00191 -0.04172 0.00219 90 3PZ -0.03123 0.03953 -0.01564 0.00712 0.00056 91 4XX -0.00338 0.00206 -0.00127 -0.00047 0.00031 92 4YY -0.00245 0.00142 -0.00390 -0.00120 -0.00012 93 4ZZ 0.00651 -0.00442 0.00289 -0.00262 0.00007 94 4XY -0.00289 -0.00489 -0.00013 -0.00337 0.00022 95 4XZ 0.00010 -0.00561 0.00002 -0.00237 0.00014 96 4YZ 0.01073 -0.00132 -0.00060 0.00332 -0.00052 97 10 H 1S -0.05137 -0.00537 -0.00706 -0.01815 0.00274 98 2S -0.05570 -0.00627 -0.00967 -0.03605 0.00426 99 11 H 1S 0.11156 -0.00247 -0.08502 -0.01081 -0.00811 100 2S 0.03260 0.00816 -0.07297 0.00332 -0.00547 101 12 H 1S 0.00683 -0.00886 -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 0.01379 0.01259 0.01502 -0.01805 0.00325 105 2PX -0.06879 -0.04388 -0.00853 0.05916 0.00835 106 2PY -0.03177 -0.03959 -0.01133 0.02976 -0.00373 107 2PZ 0.09340 0.03896 0.01735 -0.04187 0.00581 108 3S -0.00960 -0.01347 0.02719 -0.03146 0.00542 109 3PX -0.01393 -0.02373 -0.00358 0.02816 0.00303 110 3PY -0.00118 -0.02542 -0.00175 0.00869 -0.00205 111 3PZ 0.02438 0.02246 0.00471 -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 -0.01004 -0.02696 0.01210 0.00690 0.00852 119 2S -0.00441 -0.04470 0.01396 -0.00202 0.00744 120 15 H 1S -0.03973 0.00862 0.00045 0.01726 -0.00315 121 2S -0.04433 0.02829 -0.00503 0.03715 -0.00459 122 16 C 1S 0.00064 0.00005 0.00297 -0.00497 0.00045 123 2S -0.00690 -0.00391 -0.00873 0.00965 -0.00095 124 2PX -0.01495 0.01466 -0.02169 -0.02705 0.00047 125 2PY 0.02631 0.01499 0.01261 -0.01784 0.00244 126 2PZ -0.01130 -0.00689 0.01255 0.01019 -0.00109 127 3S -0.00945 0.02907 -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 0.00303 0.01048 -0.00061 131 4XX -0.00068 0.00402 0.00000 0.00059 -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 0.00168 -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 -0.00715 0.02215 -0.00996 -0.01260 -0.00032 138 2S -0.00385 0.02882 -0.00251 -0.01210 -0.00043 139 18 H 1S 0.01434 -0.00147 -0.00439 -0.00935 0.00148 140 2S 0.01288 -0.01138 -0.00184 -0.01853 0.00239 141 19 C 1S -0.00367 0.00193 -0.00126 0.00180 0.00012 142 2S 0.00581 -0.00377 0.00123 -0.00621 -0.00003 143 2PX 0.01152 -0.00373 0.00221 -0.01195 -0.00057 144 2PY -0.01391 0.01392 0.00028 0.01121 0.00046 145 2PZ 0.00543 0.00371 0.00570 0.00117 -0.00027 146 3S 0.00443 -0.00692 0.00087 -0.00892 0.00036 147 3PX 0.00017 -0.00163 -0.00249 -0.00282 -0.00001 148 3PY -0.00331 0.01831 -0.00133 0.01093 -0.00026 149 3PZ -0.00743 0.00652 -0.00362 0.00588 0.00012 150 4XX -0.00272 0.00166 -0.00214 0.00123 0.00011 151 4YY 0.00080 -0.00111 0.00083 -0.00030 -0.00008 152 4ZZ 0.00178 -0.00019 0.00126 -0.00036 -0.00006 153 4XY -0.00033 -0.00147 0.00048 -0.00065 0.00003 154 4XZ -0.00332 0.00067 -0.00188 0.00154 0.00013 155 4YZ 0.00359 -0.00202 0.00136 -0.00160 -0.00013 156 20 H 1S 0.01209 -0.00159 0.00876 -0.00402 -0.00031 157 2S 0.02083 -0.00651 0.01474 -0.00777 -0.00056 158 21 H 1S -0.01619 0.00530 -0.01053 0.00920 0.00061 159 2S -0.02882 0.01288 -0.01947 0.01837 0.00067 160 22 O 1S 0.00457 0.00208 0.00260 0.00092 -0.00012 161 2S -0.01157 -0.00613 -0.00614 -0.00469 0.00034 162 2PX -0.01280 -0.00675 -0.01516 -0.00523 0.00028 163 2PY 0.00840 0.00805 -0.00076 0.00885 -0.00028 164 2PZ -0.00221 -0.00039 -0.01151 0.00888 -0.00064 165 3S -0.00785 -0.01129 -0.00441 0.00202 -0.00003 166 3PX -0.00780 -0.00337 -0.01143 0.00045 -0.00008 167 3PY 0.00526 0.00638 -0.00116 0.00584 -0.00023 168 3PZ -0.00102 -0.00407 -0.00955 0.00421 -0.00059 169 4XX -0.00078 0.00131 -0.00004 0.00027 0.00006 170 4YY -0.00018 -0.00066 -0.00002 -0.00119 0.00002 171 4ZZ 0.00069 -0.00124 0.00035 -0.00071 -0.00001 172 4XY 0.00056 -0.00016 0.00050 -0.00023 0.00001 173 4XZ -0.00010 0.00064 0.00005 0.00038 0.00001 174 4YZ -0.00019 0.00054 0.00017 0.00034 -0.00004 175 23 O 1S 0.00144 -0.00263 -0.00207 -0.00641 0.00006 176 2S 0.00391 0.00682 0.00694 0.01294 -0.00008 177 2PX -0.04866 0.04552 -0.02804 0.03115 0.00327 178 2PY 0.02110 0.01179 -0.00717 -0.01289 -0.00016 179 2PZ -0.09208 0.03827 -0.05302 0.04297 0.00250 180 3S -0.02041 0.02385 0.00110 0.02507 -0.00019 181 3PX -0.04103 0.03457 -0.02403 0.02364 0.00191 182 3PY 0.00961 0.01156 -0.00612 -0.00743 0.00012 183 3PZ -0.06527 0.03395 -0.03854 0.03638 0.00158 184 4XX 0.00033 -0.00300 0.00034 -0.00159 0.00023 185 4YY 0.00178 0.00115 -0.00060 -0.00051 -0.00007 186 4ZZ 0.00200 0.00059 0.00102 0.00014 -0.00017 187 4XY -0.00204 0.00209 -0.00096 0.00127 0.00014 188 4XZ 0.00053 -0.00173 0.00002 -0.00067 -0.00003 189 4YZ -0.00375 0.00076 -0.00165 0.00120 0.00017 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 0.00008 -0.00041 0.00011 -0.00101 0.00033 47 2S -0.00132 0.00005 -0.00072 0.00281 -0.00075 48 2PX -0.00200 0.00061 -0.00214 0.00601 -0.00200 49 2PY 0.00199 -0.00069 -0.00057 -0.00293 -0.00008 50 2PZ -0.00090 -0.00119 -0.00182 0.00182 -0.00168 51 3S -0.00286 0.00019 -0.00121 0.00360 -0.00034 52 3PX -0.00204 0.00070 -0.00115 0.00414 -0.00204 53 3PY -0.00003 0.00085 0.00008 -0.00154 0.00065 54 3PZ -0.00072 -0.00039 -0.00128 0.00210 -0.00043 55 4XX 0.00001 -0.00010 0.00002 -0.00029 -0.00009 56 4YY 0.00015 0.00002 0.00001 0.00009 0.00000 57 4ZZ -0.00003 0.00004 0.00003 -0.00001 0.00010 58 4XY -0.00011 0.00014 -0.00001 0.00024 -0.00002 59 4XZ 0.00007 -0.00016 -0.00011 -0.00027 -0.00001 60 4YZ -0.00014 0.00021 -0.00003 0.00044 -0.00005 61 5 H 1S -0.00020 -0.00034 0.00021 -0.00086 0.00012 62 2S -0.00042 -0.00109 0.00013 -0.00197 0.00006 63 6 H 1S -0.00118 0.00145 0.00043 0.00289 0.00033 64 2S -0.00045 0.00205 0.00066 0.00206 0.00099 65 7 C 1S -0.00185 0.00103 0.00017 -0.00042 -0.00123 66 2S 0.00428 -0.00218 -0.00048 0.00068 0.00226 67 2PX -0.00018 0.00229 0.00264 0.00707 0.00037 68 2PY -0.00989 0.00349 0.00132 -0.00076 -0.00717 69 2PZ -0.00142 0.00131 0.00153 0.00333 -0.00061 70 3S 0.00641 -0.00234 -0.00040 0.00340 0.00410 71 3PX -0.00066 0.00169 0.00147 0.00530 0.00031 72 3PY -0.00506 0.00134 0.00022 -0.00078 -0.00249 73 3PZ -0.00003 -0.00003 0.00093 0.00191 -0.00173 74 4XX -0.00018 0.00002 0.00005 -0.00005 -0.00020 75 4YY -0.00003 0.00017 -0.00007 -0.00008 0.00038 76 4ZZ -0.00025 0.00009 -0.00001 0.00001 -0.00028 77 4XY 0.00002 -0.00023 -0.00017 -0.00047 -0.00009 78 4XZ 0.00012 0.00001 -0.00005 0.00007 0.00005 79 4YZ -0.00015 -0.00012 -0.00015 -0.00009 0.00029 80 8 H 1S -0.00252 0.00052 0.00010 0.00007 -0.00104 81 2S -0.00366 0.00154 0.00001 0.00003 -0.00036 82 9 C 1S 0.00162 -0.00434 0.00115 0.00133 -0.00435 83 2S -0.00337 0.00759 -0.00233 -0.00236 0.00871 84 2PX -0.00018 0.00511 0.00459 0.01200 0.00393 85 2PY 0.01232 -0.00900 -0.00025 0.00174 0.00305 86 2PZ 0.00174 0.00395 0.00387 0.00221 -0.00980 87 3S -0.00546 0.00806 -0.00182 -0.00125 0.00542 88 3PX -0.00019 0.00416 0.00308 0.00835 0.00080 89 3PY 0.00297 -0.00397 0.00027 -0.00080 -0.00011 90 3PZ 0.00071 0.00238 0.00168 0.00240 -0.00183 91 4XX -0.00004 -0.00013 0.00014 0.00008 -0.00041 92 4YY 0.00096 -0.00047 0.00005 0.00026 0.00008 93 4ZZ -0.00069 0.00016 -0.00002 -0.00040 -0.00031 94 4XY -0.00013 0.00017 0.00001 0.00009 -0.00014 95 4XZ 0.00045 -0.00046 -0.00021 0.00017 0.00007 96 4YZ 0.00038 -0.00038 0.00005 0.00030 0.00039 97 10 H 1S -0.00556 0.00658 0.00010 -0.00402 -0.00406 98 2S -0.00527 0.00407 0.00095 -0.00382 -0.00629 99 11 H 1S 0.01662 -0.01016 0.00236 0.00185 0.00063 100 2S 0.01575 -0.00812 0.00162 0.00344 0.00083 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 0.00343 0.00566 -0.00255 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 0.00085 -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 -0.00239 -0.00292 -0.00078 -0.00298 0.00156 119 2S -0.00166 -0.00322 -0.00205 -0.00037 0.00201 120 15 H 1S -0.00269 0.00875 -0.00196 -0.00197 0.00112 121 2S -0.00207 0.00871 -0.00230 0.00141 0.00287 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 0.00002 -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 -0.00102 0.00150 -0.00086 0.00039 0.00054 138 2S -0.00202 0.00252 -0.00114 0.00120 0.00035 139 18 H 1S -0.00152 -0.00049 -0.00075 -0.00039 0.00062 140 2S -0.00248 -0.00056 -0.00054 -0.00038 0.00067 141 19 C 1S 0.00016 0.00000 0.00009 -0.00028 0.00002 142 2S -0.00029 0.00021 -0.00009 0.00103 -0.00011 143 2PX 0.00007 0.00019 -0.00001 0.00039 -0.00014 144 2PY -0.00011 0.00036 0.00032 0.00031 0.00006 145 2PZ 0.00020 0.00013 0.00026 -0.00035 0.00013 146 3S -0.00018 0.00015 -0.00023 0.00132 -0.00028 147 3PX 0.00014 -0.00032 -0.00005 -0.00112 -0.00004 148 3PY 0.00009 0.00034 0.00020 0.00033 0.00009 149 3PZ 0.00009 0.00010 0.00030 -0.00018 0.00027 150 4XX 0.00000 -0.00001 0.00007 -0.00008 0.00004 151 4YY 0.00002 0.00000 -0.00007 0.00004 -0.00001 152 4ZZ 0.00000 -0.00003 0.00001 -0.00008 0.00002 153 4XY 0.00001 -0.00002 0.00002 -0.00005 0.00001 154 4XZ -0.00001 0.00001 0.00000 0.00002 0.00003 155 4YZ 0.00004 -0.00006 0.00000 -0.00017 0.00001 156 20 H 1S -0.00002 0.00003 0.00004 0.00001 -0.00002 157 2S -0.00005 -0.00026 -0.00022 -0.00094 -0.00021 158 21 H 1S -0.00012 -0.00010 0.00014 -0.00018 0.00016 159 2S 0.00015 -0.00040 0.00043 -0.00174 0.00049 160 22 O 1S -0.00012 -0.00010 -0.00009 0.00001 -0.00003 161 2S 0.00021 0.00019 0.00022 0.00001 -0.00002 162 2PX 0.00017 -0.00013 0.00113 -0.00181 0.00051 163 2PY 0.00052 -0.00023 -0.00053 -0.00036 -0.00004 164 2PZ 0.00104 -0.00053 0.00061 -0.00291 0.00067 165 3S 0.00004 0.00037 0.00019 0.00034 0.00034 166 3PX 0.00017 -0.00021 0.00088 -0.00170 0.00055 167 3PY 0.00054 -0.00038 -0.00043 -0.00067 -0.00006 168 3PZ 0.00085 -0.00068 0.00053 -0.00291 0.00055 169 4XX -0.00001 0.00007 -0.00002 0.00018 -0.00003 170 4YY -0.00001 0.00001 0.00003 0.00004 -0.00002 171 4ZZ 0.00000 -0.00008 -0.00001 -0.00017 0.00001 172 4XY -0.00003 0.00002 -0.00002 0.00010 -0.00002 173 4XZ 0.00000 -0.00001 -0.00003 0.00000 0.00000 174 4YZ -0.00001 0.00000 0.00000 0.00002 -0.00001 175 23 O 1S 0.00031 0.00003 -0.00009 -0.00002 -0.00011 176 2S -0.00072 -0.00014 0.00028 0.00003 0.00026 177 2PX -0.00077 0.00034 0.00102 0.00068 0.00025 178 2PY 0.00000 0.00011 -0.00006 0.00041 -0.00032 179 2PZ 0.00015 0.00078 0.00019 0.00165 0.00033 180 3S -0.00078 0.00104 0.00071 0.00046 -0.00033 181 3PX -0.00033 0.00043 0.00084 0.00008 0.00012 182 3PY -0.00010 0.00035 0.00010 0.00086 -0.00035 183 3PZ 0.00028 0.00031 0.00031 0.00070 0.00054 184 4XX -0.00008 -0.00007 -0.00009 0.00016 -0.00002 185 4YY 0.00004 -0.00002 0.00001 0.00008 0.00002 186 4ZZ 0.00001 -0.00003 0.00003 -0.00015 0.00008 187 4XY -0.00002 0.00001 0.00002 -0.00003 -0.00001 188 4XZ 0.00005 -0.00005 -0.00005 -0.00011 0.00001 189 4YZ -0.00004 0.00006 -0.00001 0.00017 0.00001 46 47 48 49 50 46 4 C 1S 2.05261 47 2S -0.06335 0.33257 48 2PX -0.01176 0.01998 0.35371 49 2PY -0.00635 0.01501 -0.03631 0.42805 50 2PZ 0.01404 -0.02170 0.01905 0.02886 0.37250 51 3S -0.17197 0.27272 0.08758 -0.01080 -0.02661 52 3PX -0.02120 0.04292 0.18176 -0.03495 0.08695 53 3PY -0.00657 0.00325 -0.04957 0.11867 -0.01997 54 3PZ 0.00675 -0.02186 0.07208 -0.00936 0.15202 55 4XX -0.01239 -0.01159 -0.01053 -0.00768 0.01098 56 4YY -0.01714 -0.00125 0.00616 0.01253 -0.00529 57 4ZZ -0.01510 -0.00556 0.00141 -0.01278 -0.00455 58 4XY 0.00069 -0.00120 -0.00172 -0.00375 0.01206 59 4XZ 0.00382 -0.00899 0.00965 0.01029 -0.00675 60 4YZ -0.00389 0.00798 0.01323 -0.00743 -0.00864 61 5 H 1S 0.01685 -0.03778 -0.01256 -0.04264 -0.00219 62 2S 0.02110 -0.04291 -0.02475 -0.07153 0.00606 63 6 H 1S -0.06712 0.13219 0.07498 -0.16956 -0.18398 64 2S -0.01673 0.03914 0.03836 -0.14223 -0.16122 65 7 C 1S -0.00081 0.00108 0.00283 0.00030 0.00256 66 2S 0.00203 -0.00181 -0.00628 -0.00018 -0.00486 67 2PX -0.00961 0.02494 0.07963 -0.00870 0.07393 68 2PY -0.00215 0.00412 0.01587 -0.00476 0.01330 69 2PZ -0.00592 0.01178 0.04182 -0.00048 0.03685 70 3S 0.00055 0.00014 -0.01600 -0.01388 -0.01086 71 3PX -0.00684 0.01758 0.06941 -0.01268 0.06699 72 3PY 0.00000 0.00211 0.02337 -0.00348 0.02406 73 3PZ -0.00510 0.00932 0.04611 -0.00076 0.03745 74 4XX -0.00014 0.00020 0.00029 0.00023 0.00057 75 4YY -0.00010 0.00011 -0.00035 0.00051 -0.00016 76 4ZZ 0.00004 -0.00016 0.00074 -0.00118 0.00058 77 4XY 0.00000 -0.00028 -0.00042 0.00071 0.00046 78 4XZ -0.00007 0.00010 0.00113 -0.00026 0.00087 79 4YZ -0.00005 -0.00032 0.00001 0.00007 0.00003 80 8 H 1S 0.00002 -0.00081 0.00140 -0.00105 -0.00024 81 2S -0.00006 -0.00124 -0.00782 -0.00046 -0.00694 82 9 C 1S -0.00147 0.00106 0.00434 -0.00049 0.00469 83 2S 0.00123 -0.00454 -0.01454 0.00143 -0.01529 84 2PX -0.00411 0.01445 0.01847 -0.00664 0.00157 85 2PY 0.00076 -0.00061 -0.00451 0.00325 -0.00047 86 2PZ -0.00341 0.01439 0.02131 -0.00218 0.01565 87 3S 0.00180 -0.00136 0.02215 -0.01123 0.00471 88 3PX -0.00602 0.01485 0.02982 -0.01357 0.01379 89 3PY 0.00355 -0.00374 0.00268 0.00680 0.00870 90 3PZ -0.00326 0.01037 0.00666 -0.00130 0.01234 91 4XX -0.00073 0.00068 -0.00075 -0.00005 -0.00027 92 4YY -0.00019 -0.00014 -0.00203 0.00055 -0.00171 93 4ZZ -0.00079 0.00054 0.00379 -0.00138 0.00331 94 4XY -0.00064 0.00110 0.00483 -0.00092 0.00453 95 4XZ -0.00042 0.00088 0.00371 -0.00057 0.00410 96 4YZ -0.00008 0.00014 0.00084 -0.00005 0.00075 97 10 H 1S -0.00020 0.00178 0.00448 -0.00132 0.00415 98 2S -0.00032 0.00115 0.01194 -0.00115 0.00746 99 11 H 1S 0.00351 -0.00613 -0.01582 0.01298 -0.00548 100 2S 0.00299 -0.00426 -0.02176 0.01746 -0.01239 101 12 H 1S -0.00158 0.00237 -0.00430 0.00874 -0.00434 102 2S -0.00291 0.00462 0.00196 0.01591 0.00488 103 13 C 1S -0.00252 0.00480 0.00742 -0.00329 0.00118 104 2S 0.00388 -0.00790 -0.02077 0.00691 -0.00214 105 2PX -0.00833 0.01838 0.02874 -0.01257 0.00752 106 2PY -0.00134 0.00289 0.00193 -0.00483 -0.00437 107 2PZ -0.00374 0.00643 0.00451 -0.00858 -0.00897 108 3S 0.01271 -0.02730 -0.02700 0.02356 -0.01479 109 3PX -0.00698 0.01247 0.00065 -0.00632 0.00748 110 3PY -0.00303 0.00508 0.01966 -0.00940 0.00328 111 3PZ -0.00322 0.00394 0.00523 -0.00968 -0.01191 112 4XX -0.00136 0.00219 0.00744 -0.00215 0.00482 113 4YY 0.00003 -0.00022 -0.00284 0.00071 -0.00169 114 4ZZ 0.00050 -0.00107 -0.00457 0.00135 -0.00251 115 4XY 0.00038 -0.00071 -0.00066 0.00040 -0.00003 116 4XZ -0.00042 0.00107 0.00080 -0.00036 -0.00008 117 4YZ 0.00007 -0.00035 0.00036 -0.00022 0.00084 118 14 H 1S -0.00569 0.01142 0.02669 -0.00982 0.01420 119 2S -0.00773 0.01691 0.06151 -0.01884 0.03321 120 15 H 1S 0.00527 -0.00989 -0.02034 0.00878 -0.00529 121 2S 0.00154 -0.00350 -0.01468 0.00001 -0.01675 122 16 C 1S -0.00111 0.00181 0.00869 -0.00054 0.00636 123 2S 0.00217 -0.00414 -0.01776 0.00136 -0.01399 124 2PX -0.00249 0.00432 0.02088 0.00079 0.01474 125 2PY -0.00146 0.00201 0.00592 0.00077 0.00442 126 2PZ 0.00247 -0.00326 -0.01050 -0.00034 -0.01052 127 3S 0.00506 -0.00646 -0.06641 0.01066 -0.04809 128 3PX -0.00016 -0.00019 0.00534 0.00062 -0.00110 129 3PY -0.00059 -0.00053 -0.00025 0.00522 -0.00525 130 3PZ 0.00228 -0.00321 -0.01257 -0.00323 -0.01130 131 4XX -0.00015 0.00025 0.00239 -0.00105 0.00074 132 4YY 0.00001 -0.00008 -0.00133 0.00075 -0.00048 133 4ZZ -0.00016 0.00035 -0.00044 0.00031 -0.00004 134 4XY -0.00002 -0.00012 0.00015 0.00039 0.00053 135 4XZ -0.00023 0.00039 0.00156 0.00014 0.00103 136 4YZ 0.00005 -0.00009 -0.00041 0.00071 -0.00021 137 17 H 1S -0.00017 -0.00011 0.00824 -0.00090 0.00462 138 2S -0.00101 0.00165 0.02949 -0.00628 0.02402 139 18 H 1S -0.00089 0.00093 -0.00030 -0.00055 0.00171 140 2S -0.00225 0.00354 0.01051 -0.00519 0.00986 141 19 C 1S -0.00314 0.00638 -0.01152 0.00990 0.00088 142 2S 0.00673 -0.01754 0.03150 -0.03286 0.00092 143 2PX 0.01268 -0.03068 0.02353 -0.02099 -0.02324 144 2PY -0.00315 0.00785 -0.03052 -0.02359 0.03727 145 2PZ -0.00739 0.01915 -0.02701 0.00822 -0.00102 146 3S 0.01015 -0.01295 0.04935 -0.04941 -0.00081 147 3PX 0.01056 -0.01965 -0.00272 -0.01597 -0.03444 148 3PY -0.00295 0.00740 -0.03169 -0.00310 0.02777 149 3PZ -0.00561 0.00943 -0.01389 0.00429 -0.00634 150 4XX -0.00080 0.00210 -0.00733 -0.00190 0.00471 151 4YY 0.00216 -0.00472 0.00926 0.00494 -0.00647 152 4ZZ -0.00173 0.00371 -0.00745 -0.00112 0.00216 153 4XY 0.00068 -0.00166 0.00086 -0.00201 -0.00227 154 4XZ 0.00080 -0.00197 0.00588 -0.00055 -0.00268 155 4YZ -0.00033 0.00055 -0.00624 0.00076 -0.00037 156 20 H 1S -0.00640 0.01540 -0.02376 -0.00702 0.01455 157 2S -0.00610 0.01493 -0.04140 0.00541 0.01429 158 21 H 1S -0.00128 0.00252 -0.00528 -0.00494 0.00591 159 2S 0.00094 -0.00186 -0.03559 0.00678 -0.02526 160 22 O 1S -0.00167 0.00506 -0.00607 0.00187 0.00720 161 2S 0.00707 -0.01595 0.01455 -0.01745 -0.01527 162 2PX 0.00948 -0.02370 -0.05406 -0.04109 -0.03138 163 2PY -0.02371 0.05641 -0.02195 0.05731 0.01760 164 2PZ 0.00043 -0.00376 -0.05069 0.04294 -0.05475 165 3S -0.00448 -0.00279 0.04409 0.02610 -0.04176 166 3PX 0.00713 -0.01771 -0.04782 -0.02585 -0.03641 167 3PY -0.01439 0.03755 -0.02403 0.04144 0.00844 168 3PZ 0.00259 -0.00727 -0.05535 0.03222 -0.04925 169 4XX 0.00035 -0.00011 0.00296 -0.00359 0.00422 170 4YY 0.00145 -0.00240 0.00041 -0.00269 0.00110 171 4ZZ 0.00100 -0.00105 -0.00402 -0.00273 -0.00165 172 4XY 0.00095 -0.00216 0.00302 -0.00611 0.00029 173 4XZ 0.00014 -0.00039 0.00122 -0.00119 -0.00038 174 4YZ -0.00075 0.00153 -0.00079 0.00423 -0.00014 175 23 O 1S 0.00575 -0.00817 0.02660 0.00953 -0.02436 176 2S -0.01014 0.01260 -0.06257 -0.03256 0.05495 177 2PX -0.05526 0.11975 -0.16220 -0.10596 0.18093 178 2PY -0.02650 0.05514 -0.08202 -0.03447 0.07954 179 2PZ 0.03853 -0.07484 0.18836 0.07733 -0.08633 180 3S 0.00858 -0.01457 -0.03694 0.02899 0.05865 181 3PX -0.02443 0.05740 -0.09466 -0.05563 0.08461 182 3PY -0.02159 0.04412 -0.05066 -0.03050 0.06484 183 3PZ 0.01944 -0.03656 0.09279 0.04358 -0.06401 184 4XX -0.00264 0.00397 0.00732 -0.00643 0.00497 185 4YY -0.00114 0.00121 -0.00361 -0.00068 0.00434 186 4ZZ -0.00133 0.00154 -0.00646 -0.00547 -0.00851 187 4XY -0.00424 0.00849 -0.00830 0.00376 0.00942 188 4XZ 0.00528 -0.00877 0.00426 0.00366 -0.00103 189 4YZ 0.00346 -0.00613 0.01220 -0.00314 -0.00307 51 52 53 54 55 51 3S 0.29970 52 3PX 0.06707 0.12473 53 3PY 0.00400 -0.03311 0.05431 54 3PZ 0.00050 0.06146 -0.02263 0.08173 55 4XX -0.00903 -0.00247 -0.00219 0.00351 0.00257 56 4YY -0.00021 -0.00008 0.00157 -0.00049 -0.00066 57 4ZZ -0.00500 0.00044 -0.00161 -0.00234 -0.00051 58 4XY -0.00208 0.00129 -0.00261 0.00470 0.00076 59 4XZ -0.00357 0.00042 0.00122 0.00012 -0.00029 60 4YZ 0.01236 0.00582 -0.00152 -0.00033 -0.00050 61 5 H 1S -0.07011 -0.00642 -0.02493 -0.00022 0.00263 62 2S -0.06764 -0.00799 -0.02647 -0.00150 0.00349 63 6 H 1S 0.13428 0.02269 -0.03640 -0.06121 -0.00934 64 2S 0.04264 -0.00484 -0.02192 -0.05495 -0.00724 65 7 C 1S 0.00322 0.00175 0.00071 0.00133 -0.00011 66 2S -0.01717 -0.00019 -0.00700 -0.00757 0.00030 67 2PX 0.02581 0.07630 -0.03393 0.04358 0.00113 68 2PY 0.00650 0.02020 -0.00775 0.00502 0.00025 69 2PZ 0.04042 0.03053 -0.00101 0.03447 0.00034 70 3S -0.01584 -0.01134 -0.00543 -0.00497 -0.00046 71 3PX 0.02581 0.06200 -0.02752 0.04225 0.00154 72 3PY 0.00756 0.02275 -0.00859 0.01209 0.00065 73 3PZ 0.02020 0.03712 -0.01206 0.02569 0.00092 74 4XX 0.00058 0.00019 -0.00002 0.00055 0.00000 75 4YY 0.00130 -0.00030 0.00056 0.00012 0.00004 76 4ZZ -0.00033 0.00036 -0.00039 0.00040 0.00008 77 4XY -0.00078 -0.00031 -0.00069 -0.00021 0.00016 78 4XZ 0.00070 0.00039 0.00027 0.00058 -0.00003 79 4YZ 0.00103 -0.00091 0.00071 0.00087 0.00005 80 8 H 1S 0.00819 -0.00087 0.00425 0.00481 0.00001 81 2S 0.01021 -0.00998 0.00992 0.00221 -0.00018 82 9 C 1S 0.00628 0.00386 -0.00121 0.00700 -0.00017 83 2S 0.00377 -0.01646 0.01053 -0.00538 0.00025 84 2PX 0.02068 0.02050 0.00788 0.00982 -0.00359 85 2PY -0.00928 -0.00477 -0.00272 -0.00210 0.00040 86 2PZ -0.00713 0.03437 -0.01735 -0.00169 -0.00053 87 3S 0.00523 0.01598 0.00057 0.00406 -0.00201 88 3PX 0.02068 0.02877 -0.00180 0.01373 -0.00154 89 3PY -0.00410 0.00353 -0.00221 0.00167 0.00031 90 3PZ 0.01025 0.01176 -0.00331 0.00581 0.00088 91 4XX 0.00014 0.00002 -0.00001 -0.00049 -0.00008 92 4YY -0.00167 -0.00135 -0.00028 -0.00116 0.00002 93 4ZZ 0.00223 0.00275 -0.00112 0.00202 0.00034 94 4XY 0.00139 0.00429 -0.00220 0.00254 0.00016 95 4XZ 0.00138 0.00247 -0.00125 0.00261 0.00009 96 4YZ 0.00157 -0.00007 0.00037 0.00142 -0.00004 97 10 H 1S -0.00487 0.01026 -0.00725 -0.00468 0.00094 98 2S -0.00908 0.01681 -0.01081 -0.00448 0.00039 99 11 H 1S -0.02333 -0.01586 -0.00394 -0.00445 0.00013 100 2S -0.02506 -0.01979 -0.00221 -0.00895 -0.00085 101 12 H 1S 0.01883 -0.00227 0.00883 -0.00334 -0.00027 102 2S 0.02529 0.00329 0.00984 0.00171 0.00020 103 13 C 1S 0.00751 0.00620 -0.00413 0.00045 -0.00102 104 2S -0.01862 -0.00786 0.00703 -0.00999 0.00157 105 2PX 0.03651 0.01115 -0.02235 0.01892 -0.00369 106 2PY 0.00836 -0.00189 -0.00382 -0.00286 -0.00007 107 2PZ 0.02679 0.00121 -0.01032 -0.00721 -0.00053 108 3S -0.03282 -0.01693 0.01115 -0.01680 0.00053 109 3PX 0.01724 -0.00040 -0.00820 0.00772 -0.00120 110 3PY 0.01615 0.01069 -0.00503 0.00600 0.00009 111 3PZ 0.01053 0.00267 -0.00539 -0.00718 -0.00164 112 4XX 0.00463 0.00474 -0.00286 0.00364 0.00008 113 4YY -0.00125 -0.00209 0.00033 -0.00131 -0.00006 114 4ZZ -0.00270 -0.00276 0.00257 -0.00178 -0.00011 115 4XY -0.00136 -0.00007 0.00068 -0.00051 0.00012 116 4XZ 0.00062 0.00061 -0.00055 0.00031 -0.00013 117 4YZ -0.00098 0.00028 0.00030 0.00062 0.00010 118 14 H 1S 0.02483 0.01504 -0.01742 0.01523 -0.00108 119 2S 0.03964 0.03712 -0.02693 0.03099 -0.00018 120 15 H 1S -0.03049 -0.00988 0.01592 -0.00562 0.00064 121 2S -0.02130 -0.00874 0.01604 -0.00796 -0.00125 122 16 C 1S 0.00590 0.00658 -0.00087 0.00574 -0.00012 123 2S -0.00783 -0.01730 0.00302 -0.00704 0.00019 124 2PX 0.01471 0.01933 0.00355 0.00955 -0.00068 125 2PY 0.00701 0.00217 0.00163 0.00872 -0.00028 126 2PZ -0.01729 -0.01183 0.00358 -0.00538 -0.00014 127 3S -0.02351 -0.04975 0.01822 -0.03325 -0.00132 128 3PX 0.00234 0.00345 0.00167 0.00066 -0.00064 129 3PY 0.00615 -0.00336 0.00513 0.00081 -0.00024 130 3PZ -0.01200 -0.01094 0.00281 -0.00581 -0.00021 131 4XX 0.00063 0.00100 0.00021 0.00097 -0.00006 132 4YY -0.00002 -0.00067 0.00047 -0.00066 0.00003 133 4ZZ -0.00020 0.00017 -0.00081 -0.00019 -0.00002 134 4XY -0.00068 0.00054 0.00060 -0.00011 0.00007 135 4XZ 0.00133 0.00122 -0.00003 0.00086 -0.00001 136 4YZ -0.00091 -0.00033 0.00057 -0.00004 -0.00002 137 17 H 1S 0.00309 0.00533 0.00560 0.00481 -0.00021 138 2S 0.00910 0.02228 0.00152 0.01616 0.00068 139 18 H 1S 0.00695 0.00101 -0.00437 0.00150 0.00022 140 2S 0.00816 0.01119 -0.01101 0.00609 0.00037 141 19 C 1S 0.00659 -0.00869 0.00707 -0.00110 -0.00090 142 2S -0.00918 0.01919 -0.01699 0.00906 0.00265 143 2PX -0.04600 0.02153 -0.00387 -0.00788 0.00613 144 2PY -0.01697 -0.02818 -0.02953 0.02186 -0.00294 145 2PZ 0.03497 -0.02188 -0.00445 -0.00484 -0.00296 146 3S 0.00518 0.02303 -0.02301 0.01582 0.00059 147 3PX -0.02794 -0.00700 0.00175 -0.01561 0.00036 148 3PY -0.00491 -0.01051 0.00031 0.00461 0.00022 149 3PZ 0.00687 -0.01224 0.00257 -0.00742 -0.00345 150 4XX -0.00284 -0.00316 0.00097 0.00061 -0.00048 151 4YY -0.00306 0.00456 0.00140 -0.00241 0.00034 152 4ZZ 0.00512 -0.00388 -0.00126 0.00065 0.00021 153 4XY -0.00068 -0.00386 -0.00347 0.00208 -0.00027 154 4XZ -0.00163 0.00126 0.00086 -0.00070 -0.00104 155 4YZ 0.00114 -0.00306 0.00150 -0.00113 0.00104 156 20 H 1S 0.03113 -0.01289 -0.01181 0.00640 0.00094 157 2S 0.02964 -0.01983 -0.00734 0.00351 0.00366 158 21 H 1S -0.00400 -0.00738 0.00321 0.00178 -0.00398 159 2S -0.02479 -0.03243 0.01792 -0.02142 -0.00782 160 22 O 1S -0.02204 0.00010 -0.00839 -0.00190 0.00001 161 2S 0.04462 -0.00142 0.01356 0.00723 0.00037 162 2PX -0.03899 -0.06129 -0.00425 -0.00348 -0.00316 163 2PY 0.12848 0.02258 0.07206 -0.02404 0.00010 164 2PZ -0.01853 -0.06051 0.04182 -0.03843 -0.00257 165 3S 0.08733 0.00887 0.03795 -0.00346 -0.00164 166 3PX -0.03135 -0.05161 0.00043 -0.01116 -0.00260 167 3PY 0.08186 0.00997 0.05020 -0.01957 0.00019 168 3PZ -0.02232 -0.05505 0.03132 -0.03404 -0.00153 169 4XX 0.00069 0.00177 -0.00133 0.00260 -0.00003 170 4YY -0.00732 -0.00045 -0.00374 0.00171 0.00023 171 4ZZ -0.00196 -0.00144 -0.00125 -0.00161 0.00020 172 4XY 0.00006 0.00314 -0.00169 0.00009 0.00042 173 4XZ -0.00026 0.00113 0.00043 -0.00069 0.00002 174 4YZ -0.00025 -0.00006 -0.00031 0.00022 -0.00011 175 23 O 1S 0.03491 -0.00475 0.01020 0.00952 -0.00322 176 2S -0.08912 0.01373 -0.02120 -0.02437 0.00839 177 2PX 0.03538 -0.03145 -0.01153 0.03240 -0.00944 178 2PY 0.06758 0.02143 0.04807 0.00629 0.01046 179 2PZ -0.08963 0.07251 0.03327 -0.03092 -0.02940 180 3S -0.13466 0.02483 -0.01206 -0.02985 0.00468 181 3PX 0.00258 -0.02165 0.00066 0.00690 -0.00783 182 3PY 0.05256 0.01952 0.02862 0.00930 0.00632 183 3PZ -0.05650 0.03125 0.02423 -0.02964 -0.02040 184 4XX 0.00520 0.00493 -0.00303 0.00340 -0.00032 185 4YY 0.00233 0.00108 0.00265 0.00113 0.00061 186 4ZZ 0.00369 -0.00568 -0.00102 -0.00309 0.00039 187 4XY 0.00425 -0.00179 0.00214 0.00152 -0.00057 188 4XZ -0.00578 0.00025 0.00086 0.00111 0.00006 189 4YZ -0.00522 0.00470 -0.00169 0.00029 -0.00114 56 57 58 59 60 56 4YY 0.00122 57 4ZZ -0.00036 0.00177 58 4XY -0.00008 -0.00055 0.00157 59 4XZ 0.00086 -0.00049 -0.00038 0.00159 60 4YZ 0.00004 0.00000 -0.00056 0.00008 0.00181 61 5 H 1S 0.00051 0.00228 0.00243 -0.00114 -0.00701 62 2S -0.00295 0.00487 0.00041 -0.00217 -0.00665 63 6 H 1S -0.00167 0.00676 -0.00634 -0.00355 0.01345 64 2S -0.00147 0.00844 -0.00604 -0.00266 0.01024 65 7 C 1S -0.00013 -0.00033 0.00019 -0.00001 0.00005 66 2S 0.00012 0.00043 -0.00064 0.00032 -0.00062 67 2PX 0.00060 -0.00323 0.00062 -0.00079 -0.00010 68 2PY -0.00051 -0.00056 0.00022 0.00004 0.00000 69 2PZ 0.00067 -0.00212 0.00096 -0.00078 0.00077 70 3S 0.00001 0.00080 0.00111 -0.00195 0.00064 71 3PX 0.00039 -0.00298 0.00146 -0.00054 0.00051 72 3PY -0.00041 -0.00042 -0.00024 0.00065 -0.00063 73 3PZ 0.00063 -0.00198 0.00013 0.00062 0.00050 74 4XX 0.00001 -0.00004 -0.00005 0.00002 -0.00004 75 4YY 0.00000 -0.00003 -0.00008 0.00006 -0.00008 76 4ZZ 0.00000 -0.00006 0.00023 -0.00007 0.00020 77 4XY -0.00008 0.00002 -0.00031 0.00031 -0.00030 78 4XZ 0.00003 -0.00005 0.00019 -0.00005 0.00021 79 4YZ -0.00004 0.00001 -0.00002 0.00011 -0.00004 80 8 H 1S 0.00001 -0.00010 0.00040 -0.00019 0.00037 81 2S -0.00014 0.00003 0.00092 -0.00060 0.00057 82 9 C 1S -0.00029 -0.00095 0.00007 -0.00034 -0.00007 83 2S -0.00008 0.00042 0.00025 0.00041 0.00025 84 2PX 0.00185 -0.00117 0.00515 -0.00639 0.00503 85 2PY 0.00028 0.00018 -0.00108 0.00051 -0.00085 86 2PZ 0.00138 -0.00155 0.00182 -0.00302 0.00227 87 3S -0.00025 0.00264 -0.00148 -0.00013 0.00005 88 3PX 0.00116 -0.00164 0.00405 -0.00434 0.00457 89 3PY -0.00011 0.00033 -0.00142 0.00108 -0.00177 90 3PZ 0.00057 -0.00229 0.00286 -0.00204 0.00225 91 4XX 0.00000 0.00003 0.00001 -0.00014 0.00004 92 4YY 0.00008 -0.00005 -0.00003 -0.00004 0.00001 93 4ZZ -0.00010 -0.00020 0.00001 0.00024 0.00005 94 4XY -0.00001 -0.00016 -0.00002 0.00009 -0.00005 95 4XZ -0.00003 -0.00007 -0.00001 0.00012 -0.00003 96 4YZ 0.00002 -0.00003 -0.00002 -0.00001 -0.00003 97 10 H 1S -0.00008 -0.00042 -0.00001 0.00034 0.00014 98 2S -0.00004 0.00006 -0.00063 0.00061 -0.00044 99 11 H 1S 0.00115 -0.00051 -0.00129 0.00029 -0.00132 100 2S 0.00170 -0.00047 -0.00010 -0.00036 -0.00092 101 12 H 1S 0.00011 -0.00015 -0.00109 0.00041 -0.00054 102 2S 0.00003 -0.00073 -0.00139 0.00109 -0.00106 103 13 C 1S 0.00005 -0.00016 0.00019 0.00002 0.00076 104 2S -0.00062 -0.00010 -0.00037 -0.00007 -0.00131 105 2PX 0.00094 0.00063 0.00065 -0.00012 0.00182 106 2PY 0.00025 0.00044 -0.00021 0.00013 -0.00009 107 2PZ -0.00026 0.00031 -0.00053 0.00085 0.00048 108 3S 0.00010 0.00097 -0.00252 0.00241 -0.00406 109 3PX -0.00021 0.00054 0.00016 -0.00067 0.00018 110 3PY 0.00016 -0.00022 -0.00030 0.00049 0.00080 111 3PZ -0.00010 0.00151 -0.00096 -0.00008 0.00020 112 4XX -0.00005 -0.00012 -0.00002 0.00026 0.00012 113 4YY 0.00005 0.00008 -0.00005 -0.00009 -0.00007 114 4ZZ 0.00000 0.00012 0.00006 -0.00026 -0.00005 115 4XY -0.00001 -0.00004 -0.00003 0.00001 -0.00007 116 4XZ 0.00004 0.00001 0.00005 -0.00010 0.00011 117 4YZ -0.00003 -0.00002 0.00003 0.00002 -0.00001 118 14 H 1S 0.00009 -0.00012 0.00011 0.00077 0.00087 119 2S 0.00024 -0.00138 0.00081 0.00156 0.00221 120 15 H 1S -0.00016 0.00013 0.00028 -0.00112 -0.00061 121 2S 0.00008 0.00120 0.00041 -0.00224 0.00075 122 16 C 1S 0.00005 -0.00043 0.00017 0.00013 0.00020 123 2S 0.00008 0.00076 -0.00072 -0.00013 -0.00039 124 2PX 0.00046 -0.00081 0.00117 0.00000 0.00086 125 2PY -0.00026 -0.00015 -0.00033 0.00030 0.00029 126 2PZ 0.00027 0.00080 0.00008 0.00001 -0.00017 127 3S -0.00051 0.00260 -0.00093 -0.00191 -0.00113 128 3PX 0.00060 -0.00021 0.00002 0.00029 0.00053 129 3PY -0.00012 0.00006 -0.00104 0.00101 -0.00020 130 3PZ -0.00002 0.00076 0.00008 -0.00045 -0.00033 131 4XX 0.00007 -0.00007 0.00035 -0.00009 0.00034 132 4YY -0.00001 0.00001 -0.00013 0.00005 -0.00013 133 4ZZ -0.00003 0.00003 -0.00023 0.00006 -0.00018 134 4XY -0.00001 -0.00004 0.00004 0.00000 -0.00001 135 4XZ 0.00003 -0.00007 0.00002 0.00002 0.00002 136 4YZ 0.00003 0.00001 -0.00005 0.00000 -0.00007 137 17 H 1S 0.00032 -0.00032 0.00129 -0.00034 0.00108 138 2S 0.00028 -0.00144 0.00305 -0.00062 0.00220 139 18 H 1S -0.00037 -0.00001 -0.00092 0.00020 -0.00054 140 2S -0.00044 -0.00021 -0.00096 0.00034 -0.00087 141 19 C 1S 0.00096 -0.00057 0.00137 -0.00004 -0.00181 142 2S -0.00239 0.00111 -0.00301 -0.00068 0.00437 143 2PX -0.00375 0.00264 -0.00532 -0.00384 0.00547 144 2PY 0.00283 -0.00156 0.00802 -0.00057 -0.00723 145 2PZ 0.00195 -0.00165 0.00252 0.00166 -0.00160 146 3S -0.00173 0.00098 -0.00263 0.00112 0.00502 147 3PX -0.00157 0.00328 -0.00344 -0.00084 0.00130 148 3PY -0.00093 0.00015 0.00334 -0.00257 -0.00314 149 3PZ 0.00071 0.00177 0.00021 -0.00038 -0.00124 150 4XX -0.00031 0.00078 -0.00045 -0.00076 -0.00012 151 4YY 0.00018 -0.00013 0.00018 0.00039 0.00003 152 4ZZ 0.00013 -0.00067 0.00033 0.00018 -0.00020 153 4XY 0.00068 -0.00053 0.00051 0.00063 -0.00023 154 4XZ 0.00015 0.00079 -0.00003 0.00020 -0.00020 155 4YZ -0.00032 -0.00065 0.00033 -0.00006 0.00012 156 20 H 1S 0.00056 -0.00334 0.00174 0.00117 0.00005 157 2S 0.00073 -0.00572 0.00256 0.00167 -0.00088 158 21 H 1S -0.00002 0.00291 -0.00086 -0.00022 -0.00136 159 2S 0.00013 0.00705 -0.00259 -0.00116 -0.00382 160 22 O 1S -0.00112 -0.00027 0.00006 -0.00024 -0.00031 161 2S 0.00166 0.00067 0.00010 0.00049 0.00054 162 2PX 0.00309 0.00289 -0.00582 0.00024 0.00542 163 2PY -0.00537 0.00048 0.00300 -0.00140 -0.00363 164 2PZ -0.00238 0.00310 0.00420 -0.00091 -0.00347 165 3S 0.00285 -0.00035 0.00067 0.00291 0.00097 166 3PX 0.00146 0.00278 -0.00413 0.00006 0.00252 167 3PY -0.00403 0.00065 0.00134 -0.00124 -0.00270 168 3PZ -0.00135 0.00229 0.00166 -0.00036 -0.00313 169 4XX 0.00007 -0.00004 0.00054 -0.00008 0.00008 170 4YY 0.00005 -0.00002 -0.00036 -0.00014 0.00034 171 4ZZ -0.00008 0.00005 -0.00011 0.00004 -0.00041 172 4XY -0.00039 0.00016 0.00033 -0.00011 -0.00019 173 4XZ -0.00029 0.00022 0.00000 -0.00009 0.00008 174 4YZ 0.00036 -0.00031 -0.00040 0.00015 0.00004 175 23 O 1S 0.00182 -0.00090 -0.00470 0.00505 0.00413 176 2S -0.00409 0.00235 0.01079 -0.01161 -0.00922 177 2PX -0.00918 0.01398 0.00449 -0.02005 -0.01221 178 2PY -0.01654 0.00638 -0.01261 -0.01476 0.00926 179 2PZ 0.00565 0.02477 -0.01651 0.00339 0.00084 180 3S -0.00024 0.00267 0.01469 -0.00972 -0.01448 181 3PX -0.00558 0.01124 -0.00028 -0.01187 -0.00700 182 3PY -0.01096 0.00436 -0.00710 -0.01042 0.00564 183 3PZ 0.00316 0.01746 -0.01091 0.00064 -0.00083 184 4XX -0.00004 0.00019 0.00022 -0.00006 0.00013 185 4YY -0.00085 0.00032 -0.00094 -0.00074 0.00074 186 4ZZ 0.00003 -0.00048 0.00014 0.00023 0.00017 187 4XY -0.00024 0.00030 0.00006 -0.00079 -0.00053 188 4XZ 0.00022 -0.00002 -0.00024 0.00065 0.00001 189 4YZ 0.00030 0.00107 -0.00033 0.00029 0.00010 61 62 63 64 65 61 5 H 1S 0.21513 62 2S 0.15897 0.14253 63 6 H 1S -0.00991 -0.00501 0.21512 64 2S -0.00501 -0.00014 0.15897 0.14252 65 7 C 1S -0.00109 -0.00149 -0.00026 -0.00046 2.05282 66 2S 0.00302 0.00769 -0.00090 -0.00318 -0.06255 67 2PX 0.02316 0.03343 -0.01477 -0.04093 -0.00140 68 2PY 0.00384 0.00295 -0.00167 -0.01070 -0.00097 69 2PZ 0.00498 -0.00292 -0.00642 -0.01043 -0.00131 70 3S 0.00797 0.00757 0.00978 0.01501 -0.15830 71 3PX 0.01781 0.02038 -0.01278 -0.03174 0.00113 72 3PY 0.01075 0.01381 -0.00787 -0.01640 -0.00251 73 3PZ 0.00167 0.00012 -0.00834 -0.01833 -0.00982 74 4XX 0.00048 0.00043 -0.00030 -0.00041 -0.01240 75 4YY 0.00024 0.00047 -0.00033 -0.00052 -0.01693 76 4ZZ -0.00076 -0.00211 0.00053 0.00087 -0.01781 77 4XY 0.00114 0.00285 -0.00141 -0.00233 0.00134 78 4XZ -0.00097 -0.00166 0.00031 0.00077 0.00350 79 4YZ 0.00011 -0.00013 -0.00024 0.00015 -0.00175 80 8 H 1S -0.00203 -0.00887 0.00125 0.00406 -0.06047 81 2S -0.00328 -0.01223 0.00342 0.00957 -0.01307 82 9 C 1S -0.00026 -0.00046 -0.00109 -0.00149 0.01657 83 2S -0.00090 -0.00318 0.00302 0.00769 -0.03200 84 2PX -0.01477 -0.04093 0.02316 0.03343 -0.00530 85 2PY 0.00167 0.01069 -0.00383 -0.00293 -0.07761 86 2PZ -0.00642 -0.01042 0.00499 -0.00291 -0.00242 87 3S 0.00977 0.01500 0.00795 0.00755 -0.00528 88 3PX -0.01278 -0.03174 0.01781 0.02038 -0.00336 89 3PY 0.00786 0.01639 -0.01074 -0.01380 -0.01369 90 3PZ -0.00834 -0.01833 0.00167 0.00013 0.00238 91 4XX -0.00030 -0.00041 0.00048 0.00043 0.00227 92 4YY -0.00033 -0.00052 0.00024 0.00047 -0.00698 93 4ZZ 0.00053 0.00087 -0.00076 -0.00211 0.00297 94 4XY 0.00141 0.00233 -0.00114 -0.00285 0.00005 95 4XZ 0.00031 0.00077 -0.00097 -0.00166 -0.00043 96 4YZ 0.00024 -0.00015 -0.00011 0.00013 -0.00025 97 10 H 1S 0.00126 0.00406 -0.00203 -0.00887 0.01228 98 2S 0.00342 0.00957 -0.00329 -0.01223 0.01413 99 11 H 1S -0.00200 -0.00474 -0.00755 -0.00284 -0.00834 100 2S -0.00899 -0.01453 -0.00512 0.00158 -0.01169 101 12 H 1S -0.00756 -0.00284 -0.00200 -0.00474 0.01202 102 2S -0.00513 0.00157 -0.00900 -0.01453 0.01330 103 13 C 1S -0.00055 -0.00210 0.00421 0.00015 -0.00268 104 2S 0.00176 0.00548 -0.00921 -0.00447 0.00477 105 2PX -0.00018 -0.00031 0.01301 -0.00105 -0.00575 106 2PY -0.00125 -0.00297 0.00258 -0.00321 0.00391 107 2PZ 0.00333 0.01127 0.00493 -0.01332 0.00545 108 3S 0.00835 0.02173 -0.02192 -0.01602 0.01276 109 3PX 0.00247 0.00375 0.00374 -0.00225 -0.00401 110 3PY -0.00017 -0.00075 0.00555 -0.00099 0.00322 111 3PZ 0.00378 0.00921 0.01039 0.00217 0.00300 112 4XX 0.00117 0.00199 -0.00003 -0.00259 -0.00003 113 4YY -0.00054 -0.00065 0.00008 0.00051 -0.00013 114 4ZZ -0.00040 -0.00129 0.00030 0.00254 -0.00007 115 4XY 0.00033 -0.00003 -0.00049 0.00004 -0.00012 116 4XZ -0.00018 -0.00048 0.00093 0.00077 -0.00034 117 4YZ 0.00017 -0.00043 -0.00025 0.00041 0.00016 118 14 H 1S 0.00274 0.00830 0.00330 -0.00996 -0.00129 119 2S 0.00043 0.00474 0.00435 -0.01571 -0.00201 120 15 H 1S -0.00222 -0.00825 -0.00266 0.01601 -0.00054 121 2S -0.00346 -0.01427 0.01259 0.03128 -0.00112 122 16 C 1S 0.00421 0.00015 -0.00055 -0.00210 -0.00306 123 2S -0.00921 -0.00447 0.00176 0.00548 0.00645 124 2PX 0.01301 -0.00105 -0.00018 -0.00031 -0.00664 125 2PY -0.00258 0.00322 0.00124 0.00297 0.00144 126 2PZ 0.00493 -0.01333 0.00333 0.01127 0.01299 127 3S -0.02191 -0.01600 0.00836 0.02174 0.00807 128 3PX 0.00374 -0.00226 0.00246 0.00374 -0.00507 129 3PY -0.00556 0.00098 0.00016 0.00075 0.00350 130 3PZ 0.01039 0.00217 0.00378 0.00922 0.00772 131 4XX -0.00003 -0.00259 0.00117 0.00199 0.00040 132 4YY 0.00008 0.00051 -0.00054 -0.00065 0.00066 133 4ZZ 0.00030 0.00254 -0.00040 -0.00129 -0.00193 134 4XY 0.00049 -0.00004 -0.00033 0.00003 -0.00037 135 4XZ 0.00093 0.00077 -0.00018 -0.00048 0.00028 136 4YZ 0.00025 -0.00041 -0.00017 0.00043 0.00043 137 17 H 1S 0.00330 -0.00996 0.00274 0.00830 0.00146 138 2S 0.00436 -0.01571 0.00043 0.00474 0.00149 139 18 H 1S -0.00266 0.01601 -0.00222 -0.00824 -0.00765 140 2S 0.01259 0.03128 -0.00346 -0.01426 -0.01117 141 19 C 1S -0.00639 -0.00664 -0.00640 -0.00664 -0.00021 142 2S 0.01742 0.01862 0.01742 0.01862 0.00045 143 2PX 0.02347 0.03203 0.02347 0.03204 0.00019 144 2PY 0.02368 0.02341 -0.02368 -0.02340 0.00002 145 2PZ -0.00882 -0.02334 -0.00882 -0.02334 0.00044 146 3S 0.02692 0.02467 0.02692 0.02467 0.00164 147 3PX 0.01896 0.02622 0.01896 0.02622 0.00074 148 3PY 0.01605 0.01285 -0.01605 -0.01285 -0.00013 149 3PZ 0.00207 0.00066 0.00207 0.00066 0.00020 150 4XX 0.00020 0.00292 0.00020 0.00292 -0.00009 151 4YY -0.00001 -0.00055 -0.00001 -0.00055 0.00010 152 4ZZ -0.00167 -0.00352 -0.00167 -0.00352 -0.00004 153 4XY 0.00039 0.00063 -0.00039 -0.00063 -0.00002 154 4XZ 0.00196 0.00320 0.00196 0.00320 -0.00017 155 4YZ 0.00185 0.00224 -0.00185 -0.00224 -0.00001 156 20 H 1S -0.00859 -0.02133 -0.00859 -0.02133 0.00050 157 2S -0.01971 -0.03376 -0.01971 -0.03375 0.00031 158 21 H 1S 0.00315 0.01186 0.00315 0.01186 -0.00043 159 2S 0.00885 0.02651 0.00884 0.02650 -0.00064 160 22 O 1S 0.01282 0.01379 -0.00279 -0.00197 -0.00016 161 2S -0.02690 -0.02820 0.00880 0.00720 0.00099 162 2PX -0.01029 -0.00389 0.02792 0.05716 0.00076 163 2PY -0.02050 -0.02782 -0.02038 -0.04583 -0.00049 164 2PZ 0.05198 0.09370 -0.00863 0.00700 -0.00063 165 3S -0.06288 -0.05496 0.01003 -0.00120 -0.00252 166 3PX 0.00199 0.01334 0.02086 0.04127 -0.00044 167 3PY -0.01345 -0.01586 -0.01409 -0.02974 0.00029 168 3PZ 0.04014 0.06766 -0.00676 0.00661 -0.00024 169 4XX 0.00263 0.00065 -0.00019 0.00011 0.00010 170 4YY 0.00078 0.00208 0.00068 0.00223 -0.00004 171 4ZZ 0.00410 0.00237 -0.00004 -0.00076 -0.00011 172 4XY 0.00297 0.00282 0.00091 -0.00028 0.00000 173 4XZ -0.00342 -0.00108 0.00087 0.00097 -0.00013 174 4YZ -0.00327 -0.00477 -0.00058 -0.00074 -0.00002 175 23 O 1S -0.00279 -0.00197 0.01282 0.01379 0.00017 176 2S 0.00880 0.00720 -0.02691 -0.02821 0.00030 177 2PX 0.02792 0.05718 -0.01030 -0.00389 -0.00062 178 2PY 0.02038 0.04583 0.02050 0.02782 0.00034 179 2PZ -0.00862 0.00702 0.05198 0.09369 -0.00117 180 3S 0.01004 -0.00119 -0.06288 -0.05496 -0.00277 181 3PX 0.02086 0.04128 0.00199 0.01334 -0.00096 182 3PY 0.01409 0.02974 0.01344 0.01586 -0.00088 183 3PZ -0.00676 0.00662 0.04014 0.06765 -0.00123 184 4XX -0.00019 0.00011 0.00263 0.00065 0.00038 185 4YY 0.00068 0.00223 0.00078 0.00208 0.00014 186 4ZZ -0.00004 -0.00076 0.00410 0.00237 0.00034 187 4XY -0.00091 0.00028 -0.00297 -0.00282 -0.00004 188 4XZ 0.00087 0.00097 -0.00342 -0.00108 0.00003 189 4YZ 0.00058 0.00074 0.00327 0.00476 -0.00007 66 67 68 69 70 66 2S 0.32755 67 2PX 0.00252 0.35515 68 2PY -0.00036 0.00138 0.41443 69 2PZ -0.00543 -0.03125 -0.00023 0.40211 70 3S 0.24228 0.00292 -0.01318 0.04226 0.23667 71 3PX -0.00315 0.21934 0.01074 0.03527 0.00653 72 3PY 0.01344 0.02697 0.13649 0.00084 -0.00804 73 3PZ 0.03047 0.04209 0.01217 0.12272 0.02201 74 4XX -0.01304 0.00071 0.00285 0.00347 -0.00857 75 4YY -0.00310 0.00129 -0.01322 0.00402 -0.00281 76 4ZZ -0.00166 -0.00664 0.01342 -0.00165 0.00017 77 4XY -0.00254 0.00125 -0.00159 -0.00728 -0.00508 78 4XZ -0.00743 -0.00287 -0.00739 -0.00687 -0.00603 79 4YZ 0.00281 -0.00873 0.00072 0.01435 0.00534 80 8 H 1S 0.11437 -0.10771 0.13128 0.20430 0.11163 81 2S 0.02614 -0.10365 0.11571 0.18745 0.05136 82 9 C 1S -0.03200 -0.00532 0.07761 -0.00240 -0.00528 83 2S 0.05429 0.00511 -0.16009 0.00887 0.03319 84 2PX 0.00506 0.15912 -0.00470 0.06114 0.06255 85 2PY 0.16009 0.00483 -0.31360 0.00712 0.12724 86 2PZ 0.00892 0.06115 -0.00719 0.03632 -0.01564 87 3S 0.03319 0.06258 -0.12722 -0.01568 -0.00851 88 3PX 0.00531 0.10962 0.00902 0.03494 0.03448 89 3PY 0.04243 0.01076 -0.09233 0.00474 0.01715 90 3PZ -0.01063 0.02032 -0.02060 0.04579 0.00084 91 4XX -0.00499 -0.00126 0.00696 0.00064 -0.00356 92 4YY 0.01226 -0.00002 -0.00598 -0.00110 0.01149 93 4ZZ -0.00672 -0.00035 0.01109 -0.00034 -0.00851 94 4XY -0.00010 0.01330 0.00062 -0.00048 -0.00173 95 4XZ 0.00120 0.00055 -0.00204 0.00042 0.00212 96 4YZ -0.00026 -0.00001 0.00121 0.01310 0.00433 97 10 H 1S -0.02561 0.00302 0.04307 -0.02280 -0.06018 98 2S -0.02480 0.01687 0.08411 -0.04847 -0.06560 99 11 H 1S 0.01854 0.00156 -0.03521 -0.00164 0.05321 100 2S 0.02553 -0.00345 -0.06911 -0.01170 0.05940 101 12 H 1S -0.02505 0.00097 -0.03529 0.02659 -0.05395 102 2S -0.02557 0.00977 -0.07177 0.04539 -0.05133 103 13 C 1S 0.00518 0.00449 -0.00369 -0.00385 0.01311 104 2S -0.00902 -0.01317 0.00692 0.00530 -0.02268 105 2PX 0.00901 0.01475 -0.01710 -0.00025 0.06530 106 2PY -0.00924 0.01092 -0.01171 0.02808 -0.01717 107 2PZ -0.01011 -0.01766 0.01847 -0.00078 -0.04684 108 3S -0.02471 -0.01194 0.02743 0.02149 -0.06192 109 3PX 0.00652 0.00233 -0.02113 0.00156 0.03593 110 3PY -0.00782 0.02237 -0.00754 0.02812 -0.01389 111 3PZ -0.00543 0.00004 0.01412 0.00024 -0.02412 112 4XX 0.00016 0.00104 0.00096 0.00004 -0.00046 113 4YY 0.00028 -0.00171 -0.00189 0.00034 0.00085 114 4ZZ -0.00015 0.00005 0.00125 -0.00056 0.00166 115 4XY 0.00054 -0.00063 -0.00033 -0.00079 -0.00174 116 4XZ 0.00061 0.00073 -0.00126 0.00051 0.00292 117 4YZ -0.00069 -0.00022 -0.00093 0.00099 -0.00025 118 14 H 1S 0.00194 0.00672 0.00025 -0.00058 0.02356 119 2S 0.00358 0.02593 0.00482 0.00549 0.02297 120 15 H 1S 0.00024 -0.00220 -0.00239 -0.00167 0.01612 121 2S 0.00004 0.00424 -0.00404 0.00327 0.02477 122 16 C 1S 0.00583 0.00800 0.00177 -0.01006 0.00445 123 2S -0.01548 -0.01868 -0.00611 0.02653 -0.01031 124 2PX 0.01796 -0.01459 0.00155 -0.04034 -0.01306 125 2PY -0.00333 -0.00706 0.00385 0.00503 0.01033 126 2PZ -0.03365 -0.02311 -0.01220 0.03950 -0.02964 127 3S -0.01543 -0.07166 0.00863 0.03254 0.01325 128 3PX 0.01254 -0.00726 -0.01112 -0.03982 -0.00856 129 3PY -0.00783 -0.01742 0.00437 0.01672 -0.00848 130 3PZ -0.01716 -0.00500 -0.00145 0.02931 -0.00548 131 4XX -0.00111 -0.00869 -0.00081 -0.00240 -0.00076 132 4YY -0.00161 -0.00031 -0.00172 0.00373 -0.00258 133 4ZZ 0.00383 0.00968 0.00409 -0.00456 0.00336 134 4XY 0.00095 -0.00075 0.00158 -0.00273 -0.00144 135 4XZ -0.00057 -0.00042 -0.00099 0.00335 -0.00060 136 4YZ -0.00131 0.00132 -0.00070 0.00275 -0.00064 137 17 H 1S -0.00211 -0.03905 -0.00247 -0.01314 -0.01503 138 2S -0.00233 -0.03686 0.00132 -0.01423 -0.01376 139 18 H 1S 0.01861 0.02815 0.01507 -0.01740 0.02093 140 2S 0.02683 0.07205 0.02256 -0.02836 0.02508 141 19 C 1S 0.00037 -0.00255 -0.00074 -0.00130 0.00095 142 2S -0.00093 0.01070 0.00231 0.00345 0.00127 143 2PX 0.00090 0.00184 0.00183 -0.00043 0.00188 144 2PY 0.00104 -0.01261 -0.00063 -0.00513 0.00092 145 2PZ 0.00038 0.00407 -0.00065 -0.00103 -0.00742 146 3S -0.00175 0.00665 0.00142 0.00526 0.00125 147 3PX -0.00010 -0.02493 -0.00075 -0.00664 0.00035 148 3PY 0.00005 -0.01587 -0.00148 -0.00357 0.00331 149 3PZ -0.00051 0.00434 -0.00234 -0.00296 0.00191 150 4XX -0.00044 -0.00044 -0.00025 -0.00041 0.00161 151 4YY 0.00015 -0.00024 0.00000 -0.00017 -0.00058 152 4ZZ 0.00045 -0.00040 -0.00004 -0.00036 -0.00114 153 4XY -0.00011 0.00120 0.00009 0.00047 0.00034 154 4XZ -0.00039 -0.00042 -0.00028 -0.00030 0.00144 155 4YZ -0.00058 0.00207 -0.00005 0.00072 0.00193 156 20 H 1S 0.00107 0.00437 0.00073 0.00111 -0.00792 157 2S 0.00287 -0.01399 0.00266 -0.00044 -0.01360 158 21 H 1S -0.00223 -0.00289 -0.00129 -0.00121 0.00698 159 2S -0.00290 -0.02269 -0.00476 -0.01122 0.01047 160 22 O 1S 0.00196 -0.00628 0.00032 -0.00258 0.00144 161 2S -0.00335 0.01491 -0.00049 0.00319 -0.00728 162 2PX -0.01200 0.02457 -0.00146 0.00916 0.02297 163 2PY 0.00001 -0.00757 -0.00365 -0.00455 -0.00491 164 2PZ -0.01548 0.01403 -0.00533 -0.00171 0.05107 165 3S -0.00867 0.03774 -0.00002 0.02600 -0.00297 166 3PX -0.00850 0.01226 -0.00192 0.00782 0.01868 167 3PY 0.00156 -0.01626 -0.00301 -0.01028 -0.00434 168 3PZ -0.00918 0.00683 -0.00427 -0.00549 0.03328 169 4XX -0.00042 -0.00075 -0.00008 -0.00040 0.00091 170 4YY 0.00018 0.00183 0.00015 -0.00016 0.00034 171 4ZZ 0.00126 -0.00155 0.00018 -0.00168 -0.00145 172 4XY 0.00055 -0.00050 0.00025 -0.00059 -0.00080 173 4XZ 0.00040 -0.00269 -0.00003 -0.00094 0.00037 174 4YZ 0.00061 -0.00133 0.00015 -0.00007 -0.00217 175 23 O 1S -0.00032 0.00064 -0.00007 0.00055 -0.00149 176 2S -0.00040 -0.00314 -0.00067 -0.00034 0.00641 177 2PX -0.00050 -0.02008 -0.00058 -0.01189 0.00854 178 2PY -0.00148 0.00167 0.00222 -0.00108 0.00835 179 2PZ 0.00070 -0.02972 -0.00332 -0.01574 -0.01133 180 3S 0.00563 0.00738 0.00387 -0.00662 0.00587 181 3PX 0.00146 -0.01783 -0.00060 -0.01389 0.00559 182 3PY 0.00020 0.00990 0.00307 0.00115 0.00722 183 3PZ 0.00051 -0.03370 -0.00486 -0.01600 -0.00619 184 4XX -0.00036 0.00242 0.00028 0.00143 -0.00044 185 4YY -0.00032 0.00037 -0.00024 0.00065 0.00061 186 4ZZ -0.00016 -0.00314 -0.00064 -0.00098 -0.00002 187 4XY 0.00003 -0.00089 -0.00007 -0.00058 0.00006 188 4XZ -0.00005 -0.00067 -0.00015 -0.00021 -0.00034 189 4YZ -0.00007 -0.00048 -0.00010 -0.00010 -0.00041 71 72 73 74 75 71 3PX 0.14683 72 3PY 0.02136 0.05807 73 3PZ 0.04331 0.01312 0.05819 74 4XX 0.00095 0.00047 0.00024 0.00073 75 4YY 0.00122 -0.00303 0.00086 0.00012 0.00115 76 4ZZ -0.00369 0.00273 -0.00117 0.00023 -0.00055 77 4XY -0.00039 0.00047 -0.00152 0.00013 0.00010 78 4XZ -0.00244 -0.00263 -0.00329 0.00011 0.00029 79 4YZ -0.00323 -0.00014 0.00261 0.00002 -0.00007 80 8 H 1S -0.03753 0.03853 0.06087 -0.00203 -0.00398 81 2S -0.03642 0.02568 0.04162 0.00088 -0.00348 82 9 C 1S -0.00336 0.01369 0.00238 0.00227 -0.00698 83 2S 0.00533 -0.04242 -0.01064 -0.00499 0.01226 84 2PX 0.10963 -0.01071 0.02030 -0.00125 -0.00003 85 2PY -0.00897 -0.09234 0.02057 -0.00696 0.00598 86 2PZ 0.03494 -0.00476 0.04579 0.00063 -0.00109 87 3S 0.03448 -0.01714 0.00083 -0.00356 0.01150 88 3PX 0.07523 -0.00229 0.01981 -0.00081 -0.00057 89 3PY 0.00231 -0.01732 0.01293 -0.00164 0.00273 90 3PZ 0.01981 -0.01293 0.01830 0.00021 0.00085 91 4XX -0.00082 0.00164 0.00020 0.00030 -0.00045 92 4YY -0.00057 -0.00273 0.00085 -0.00045 -0.00015 93 4ZZ 0.00037 0.00483 0.00041 0.00033 -0.00011 94 4XY 0.00840 0.00185 0.00254 0.00007 0.00013 95 4XZ 0.00081 -0.00050 0.00078 0.00002 -0.00013 96 4YZ 0.00212 -0.00016 0.00298 0.00010 0.00006 97 10 H 1S -0.00165 0.01990 0.00236 0.00081 0.00187 98 2S 0.00207 0.03592 0.00210 0.00146 -0.00151 99 11 H 1S -0.00062 -0.03275 0.00182 -0.00046 -0.00128 100 2S -0.00549 -0.04660 -0.00344 -0.00112 -0.00111 101 12 H 1S 0.00252 -0.00018 0.01405 -0.00033 0.00812 102 2S 0.00957 -0.00649 0.02119 0.00003 0.00887 103 13 C 1S 0.00380 -0.00348 -0.00236 -0.00035 -0.00016 104 2S -0.00985 0.00517 0.00299 0.00054 0.00029 105 2PX 0.02459 -0.01160 -0.01822 -0.00036 0.00029 106 2PY 0.01253 -0.00780 0.01600 -0.00008 0.00184 107 2PZ -0.01384 0.02513 0.00414 0.00076 -0.00088 108 3S -0.01100 0.02380 0.01168 0.00171 0.00200 109 3PX 0.00871 -0.01072 -0.01062 -0.00035 0.00052 110 3PY 0.01970 0.00107 0.01567 0.00007 0.00223 111 3PZ -0.00261 0.01506 0.00320 0.00046 -0.00037 112 4XX 0.00163 0.00205 0.00065 0.00006 0.00001 113 4YY -0.00143 -0.00180 0.00018 0.00000 -0.00009 114 4ZZ -0.00045 -0.00059 -0.00151 -0.00007 0.00003 115 4XY -0.00133 0.00012 0.00093 -0.00001 0.00007 116 4XZ 0.00088 -0.00124 -0.00014 -0.00001 -0.00004 117 4YZ -0.00013 -0.00139 0.00026 0.00005 -0.00002 118 14 H 1S 0.01370 0.00498 -0.00836 0.00027 -0.00023 119 2S 0.02956 0.00939 0.00074 0.00023 -0.00044 120 15 H 1S -0.00419 -0.01297 -0.00567 -0.00017 0.00009 121 2S 0.00013 -0.01711 -0.00733 -0.00038 -0.00011 122 16 C 1S 0.00641 0.00523 -0.00358 -0.00080 0.00084 123 2S -0.01376 -0.00969 0.00673 0.00130 -0.00166 124 2PX -0.02221 0.01512 0.00045 -0.00055 0.00297 125 2PY -0.00645 0.00587 -0.00698 0.00089 -0.00122 126 2PZ -0.01983 -0.03845 0.01133 0.00258 -0.00318 127 3S -0.04951 -0.02285 -0.00729 0.00150 -0.00463 128 3PX -0.01467 0.00355 -0.00515 -0.00067 0.00173 129 3PY -0.01148 0.00722 -0.00017 0.00085 0.00016 130 3PZ -0.00461 -0.01771 0.00544 0.00143 -0.00177 131 4XX -0.00586 -0.00178 -0.00163 -0.00001 -0.00013 132 4YY 0.00026 -0.00013 0.00133 0.00005 0.00035 133 4ZZ 0.00567 0.00314 -0.00042 -0.00011 -0.00012 134 4XY -0.00151 0.00105 0.00007 -0.00001 -0.00008 135 4XZ 0.00016 0.00100 0.00128 0.00005 0.00025 136 4YZ 0.00078 -0.00167 0.00106 0.00009 0.00006 137 17 H 1S -0.03448 -0.00227 -0.00079 0.00050 0.00001 138 2S -0.02833 -0.00083 -0.00004 0.00001 0.00008 139 18 H 1S 0.01981 0.02578 -0.00544 -0.00086 0.00025 140 2S 0.04659 0.03337 -0.00233 -0.00103 0.00042 141 19 C 1S -0.00300 -0.00022 -0.00183 -0.00009 0.00002 142 2S 0.01040 0.00173 0.00465 0.00005 -0.00008 143 2PX 0.00523 0.00230 0.00312 0.00001 0.00020 144 2PY -0.00692 -0.00236 -0.00256 -0.00017 0.00003 145 2PZ 0.00286 -0.00161 0.00213 0.00037 0.00024 146 3S 0.00937 0.00196 0.00541 0.00004 -0.00007 147 3PX -0.01783 -0.00140 -0.00728 0.00007 -0.00005 148 3PY -0.00998 -0.00365 -0.00533 -0.00030 -0.00019 149 3PZ -0.00053 -0.00216 -0.00404 0.00023 -0.00008 150 4XX -0.00123 -0.00034 -0.00156 0.00007 -0.00006 151 4YY 0.00008 0.00009 0.00036 -0.00007 0.00001 152 4ZZ 0.00005 0.00003 0.00055 0.00000 0.00006 153 4XY 0.00088 -0.00002 0.00038 0.00005 0.00001 154 4XZ -0.00114 -0.00035 -0.00147 0.00000 -0.00009 155 4YZ 0.00131 -0.00034 -0.00071 0.00005 -0.00002 156 20 H 1S 0.00602 0.00032 0.00599 0.00017 0.00029 157 2S -0.00451 0.00105 0.00647 0.00001 0.00042 158 21 H 1S -0.00701 -0.00194 -0.00765 0.00009 -0.00041 159 2S -0.02741 -0.00600 -0.02105 0.00027 -0.00060 160 22 O 1S -0.00170 0.00117 -0.00120 0.00003 0.00028 161 2S 0.00502 -0.00105 0.00430 0.00029 -0.00039 162 2PX 0.00607 -0.00431 -0.01174 0.00189 -0.00082 163 2PY -0.01113 -0.00433 -0.00845 -0.00082 -0.00040 164 2PZ -0.00745 -0.01535 -0.03940 0.00109 -0.00148 165 3S 0.01931 -0.00177 0.00850 0.00056 -0.00028 166 3PX -0.00006 -0.00418 -0.01154 0.00131 -0.00043 167 3PY -0.01577 -0.00375 -0.00897 -0.00067 -0.00032 168 3PZ -0.00944 -0.01007 -0.02902 0.00086 -0.00085 169 4XX -0.00020 -0.00041 -0.00044 -0.00003 -0.00010 170 4YY 0.00150 0.00035 0.00067 0.00004 0.00003 171 4ZZ -0.00106 0.00060 0.00020 -0.00004 0.00006 172 4XY 0.00012 0.00034 0.00044 -0.00009 0.00003 173 4XZ -0.00182 -0.00029 -0.00077 -0.00007 -0.00002 174 4YZ -0.00051 0.00048 0.00129 -0.00002 0.00009 175 23 O 1S 0.00036 -0.00011 0.00205 0.00009 0.00005 176 2S -0.00155 -0.00105 -0.00568 -0.00030 -0.00012 177 2PX -0.02171 -0.00218 -0.01804 0.00010 -0.00069 178 2PY 0.00126 0.00103 -0.00503 -0.00007 -0.00036 179 2PZ -0.03543 0.00040 -0.01216 -0.00015 -0.00069 180 3S 0.00152 0.00014 -0.00464 -0.00071 -0.00058 181 3PX -0.02051 -0.00227 -0.01530 0.00000 -0.00055 182 3PY 0.00686 0.00143 -0.00110 -0.00011 -0.00039 183 3PZ -0.03490 -0.00288 -0.01450 -0.00016 -0.00043 184 4XX 0.00213 0.00082 0.00124 0.00003 0.00000 185 4YY 0.00047 -0.00010 0.00001 0.00001 0.00000 186 4ZZ -0.00210 -0.00084 -0.00107 -0.00001 0.00005 187 4XY -0.00107 -0.00008 -0.00071 0.00001 -0.00002 188 4XZ -0.00041 0.00016 -0.00001 0.00000 0.00001 189 4YZ -0.00051 0.00017 0.00003 -0.00001 -0.00004 76 77 78 79 80 76 4ZZ 0.00110 77 4XY -0.00021 0.00077 78 4XZ -0.00017 0.00002 0.00070 79 4YZ 0.00015 -0.00032 -0.00039 0.00134 80 8 H 1S 0.00568 -0.00595 -0.00815 0.01197 0.21724 81 2S 0.00601 -0.00552 -0.00608 0.01152 0.17508 82 9 C 1S 0.00297 -0.00004 -0.00043 0.00025 0.01228 83 2S -0.00672 0.00009 0.00120 0.00027 -0.02561 84 2PX -0.00035 -0.01330 0.00055 0.00001 0.00303 85 2PY -0.01109 0.00061 0.00204 0.00122 -0.04306 86 2PZ -0.00035 0.00048 0.00043 -0.01310 -0.02281 87 3S -0.00851 0.00172 0.00212 -0.00433 -0.06018 88 3PX 0.00037 -0.00840 0.00081 -0.00212 -0.00164 89 3PY -0.00483 0.00184 0.00050 -0.00016 -0.01990 90 3PZ 0.00040 -0.00254 0.00078 -0.00298 0.00236 91 4XX 0.00033 -0.00007 0.00002 -0.00010 0.00081 92 4YY -0.00011 -0.00013 -0.00013 -0.00007 0.00186 93 4ZZ 0.00033 0.00030 -0.00007 0.00003 0.00087 94 4XY -0.00030 0.00034 -0.00017 -0.00044 -0.00413 95 4XZ -0.00007 0.00017 0.00000 0.00026 0.00003 96 4YZ -0.00003 -0.00044 -0.00026 0.00091 0.00776 97 10 H 1S 0.00086 0.00413 0.00003 -0.00776 -0.02200 98 2S 0.00199 0.00450 -0.00047 -0.00807 -0.02493 99 11 H 1S -0.00063 -0.00001 0.00045 -0.00187 -0.00954 100 2S -0.00081 -0.00060 0.00118 -0.00241 -0.02017 101 12 H 1S -0.00390 0.00110 0.00251 -0.00540 -0.02322 102 2S -0.00647 0.00127 0.00294 -0.00315 -0.02780 103 13 C 1S 0.00006 -0.00019 0.00011 0.00014 -0.00076 104 2S -0.00012 0.00042 -0.00015 -0.00067 0.00121 105 2PX -0.00036 0.00099 -0.00019 0.00117 -0.00236 106 2PY -0.00130 -0.00100 0.00036 0.00007 0.00106 107 2PZ 0.00025 0.00074 -0.00048 -0.00095 0.00145 108 3S -0.00190 0.00316 -0.00127 -0.00103 0.00394 109 3PX -0.00053 0.00054 -0.00016 0.00135 -0.00101 110 3PY -0.00173 -0.00070 0.00043 0.00022 0.00013 111 3PZ -0.00022 0.00025 -0.00036 -0.00098 -0.00072 112 4XX -0.00005 0.00043 -0.00007 0.00011 -0.00012 113 4YY 0.00003 -0.00006 0.00001 -0.00010 -0.00007 114 4ZZ 0.00008 -0.00040 0.00004 0.00011 0.00081 115 4XY -0.00016 -0.00004 0.00014 -0.00020 -0.00086 116 4XZ 0.00002 0.00000 0.00002 -0.00009 -0.00019 117 4YZ 0.00011 0.00006 -0.00013 0.00019 0.00072 118 14 H 1S 0.00005 0.00205 -0.00071 0.00073 -0.00040 119 2S 0.00039 0.00214 -0.00074 0.00096 0.00029 120 15 H 1S 0.00061 -0.00118 0.00007 0.00062 0.00337 121 2S 0.00099 -0.00307 0.00015 0.00105 0.00687 122 16 C 1S -0.00123 -0.00009 0.00097 -0.00088 -0.00724 123 2S 0.00202 0.00010 -0.00212 0.00188 0.01592 124 2PX -0.00498 -0.00083 0.00442 -0.00293 -0.02367 125 2PY 0.00142 0.00141 -0.00173 0.00217 0.01141 126 2PZ 0.00489 0.00066 -0.00494 0.00269 0.02600 127 3S 0.00426 -0.00151 -0.00276 0.00347 0.04112 128 3PX -0.00267 0.00010 0.00257 -0.00249 -0.02444 129 3PY 0.00012 0.00119 -0.00113 0.00223 0.01410 130 3PZ 0.00200 -0.00006 -0.00265 0.00177 0.01727 131 4XX 0.00034 -0.00024 0.00028 0.00002 0.00073 132 4YY -0.00027 0.00006 0.00006 -0.00004 0.00006 133 4ZZ -0.00016 0.00026 -0.00023 -0.00020 -0.00217 134 4XY -0.00007 -0.00006 0.00010 -0.00004 -0.00056 135 4XZ -0.00033 -0.00008 0.00020 0.00006 0.00043 136 4YZ 0.00005 0.00005 -0.00018 0.00002 0.00069 137 17 H 1S -0.00025 -0.00095 0.00152 -0.00018 0.00019 138 2S 0.00050 -0.00209 0.00261 -0.00056 0.00013 139 18 H 1S -0.00164 0.00075 0.00061 -0.00052 -0.00920 140 2S -0.00286 0.00152 0.00015 -0.00176 -0.02202 141 19 C 1S -0.00012 0.00007 -0.00017 0.00003 -0.00011 142 2S 0.00036 -0.00038 0.00037 -0.00012 -0.00046 143 2PX 0.00074 -0.00013 0.00031 0.00002 0.00046 144 2PY 0.00072 -0.00085 0.00048 -0.00029 0.00124 145 2PZ -0.00003 -0.00004 -0.00002 -0.00005 -0.00164 146 3S 0.00060 -0.00040 0.00059 -0.00008 0.00059 147 3PX 0.00013 0.00075 -0.00011 0.00037 0.00268 148 3PY 0.00076 -0.00114 0.00051 -0.00010 0.00270 149 3PZ -0.00071 0.00007 -0.00021 -0.00013 -0.00340 150 4XX -0.00019 0.00006 -0.00005 -0.00002 -0.00036 151 4YY 0.00006 -0.00001 0.00003 0.00001 0.00005 152 4ZZ 0.00007 0.00001 0.00000 0.00002 0.00009 153 4XY -0.00007 0.00009 -0.00002 0.00002 -0.00016 154 4XZ -0.00016 0.00003 -0.00003 -0.00001 -0.00029 155 4YZ -0.00013 0.00014 -0.00003 0.00003 -0.00048 156 20 H 1S 0.00050 -0.00017 0.00018 0.00001 0.00013 157 2S 0.00117 0.00023 0.00015 0.00039 0.00523 158 21 H 1S -0.00097 0.00025 -0.00031 -0.00007 -0.00125 159 2S -0.00196 0.00113 -0.00088 0.00011 -0.00258 160 22 O 1S 0.00067 -0.00020 0.00018 -0.00005 0.00130 161 2S -0.00127 0.00052 -0.00032 -0.00006 -0.00406 162 2PX -0.00346 0.00193 -0.00084 0.00022 -0.00787 163 2PY -0.00045 -0.00018 -0.00034 -0.00009 -0.00129 164 2PZ -0.00451 0.00238 -0.00090 -0.00001 -0.01335 165 3S -0.00241 0.00047 -0.00121 0.00080 0.00048 166 3PX -0.00271 0.00153 -0.00093 0.00048 -0.00364 167 3PY -0.00014 0.00013 -0.00014 -0.00010 -0.00134 168 3PZ -0.00364 0.00237 -0.00098 0.00000 -0.01084 169 4XX 0.00012 -0.00017 0.00017 -0.00007 -0.00012 170 4YY 0.00001 0.00003 0.00002 -0.00007 -0.00052 171 4ZZ 0.00005 0.00013 -0.00009 0.00001 0.00005 172 4XY 0.00014 -0.00008 0.00003 -0.00004 0.00015 173 4XZ 0.00007 -0.00003 0.00004 0.00001 0.00039 174 4YZ 0.00013 -0.00005 -0.00001 0.00001 0.00060 175 23 O 1S -0.00009 0.00039 0.00001 0.00016 -0.00024 176 2S 0.00025 -0.00091 0.00006 -0.00020 0.00104 177 2PX -0.00045 -0.00128 -0.00034 -0.00087 -0.00036 178 2PY 0.00042 -0.00035 0.00013 -0.00017 -0.00029 179 2PZ -0.00152 -0.00076 -0.00058 -0.00064 -0.00077 180 3S 0.00027 -0.00184 0.00001 -0.00139 -0.00178 181 3PX -0.00055 -0.00063 -0.00044 -0.00081 -0.00173 182 3PY 0.00036 -0.00066 0.00009 -0.00040 -0.00055 183 3PZ -0.00104 -0.00052 -0.00047 -0.00035 -0.00012 184 4XX -0.00003 0.00005 0.00001 0.00004 0.00000 185 4YY 0.00003 -0.00008 0.00003 0.00002 0.00012 186 4ZZ 0.00005 0.00003 0.00001 0.00007 0.00016 187 4XY -0.00004 -0.00002 -0.00001 -0.00004 -0.00010 188 4XZ -0.00003 0.00012 0.00000 0.00004 -0.00005 189 4YZ -0.00001 -0.00008 0.00002 -0.00002 0.00007 81 82 83 84 85 81 2S 0.16429 82 9 C 1S 0.01413 2.05282 83 2S -0.02480 -0.06255 0.32755 84 2PX 0.01689 -0.00140 0.00252 0.35514 85 2PY -0.08409 0.00096 0.00036 -0.00139 0.41443 86 2PZ -0.04849 -0.00131 -0.00543 -0.03125 0.00023 87 3S -0.06560 -0.15830 0.24228 0.00290 0.01317 88 3PX 0.00208 0.00113 -0.00315 0.21933 -0.01072 89 3PY -0.03592 0.00251 -0.01345 -0.02696 0.13648 90 3PZ 0.00209 -0.00982 0.03047 0.04209 -0.01215 91 4XX 0.00147 -0.01240 -0.01304 0.00071 -0.00285 92 4YY -0.00152 -0.01693 -0.00309 0.00128 0.01322 93 4ZZ 0.00200 -0.01781 -0.00166 -0.00663 -0.01343 94 4XY -0.00450 -0.00134 0.00254 -0.00125 -0.00160 95 4XZ -0.00047 0.00350 -0.00743 -0.00287 0.00739 96 4YZ 0.00806 0.00175 -0.00281 0.00873 0.00074 97 10 H 1S -0.02493 -0.06046 0.11437 -0.10767 -0.13137 98 2S -0.03128 -0.01307 0.02613 -0.10361 -0.11579 99 11 H 1S -0.01804 0.01202 -0.02505 0.00095 0.03529 100 2S -0.02680 0.01331 -0.02557 0.00975 0.07177 101 12 H 1S -0.02695 -0.00834 0.01853 0.00154 0.03521 102 2S -0.03281 -0.01169 0.02553 -0.00349 0.06912 103 13 C 1S -0.00031 -0.00306 0.00583 0.00800 -0.00176 104 2S 0.00002 0.00645 -0.01548 -0.01868 0.00610 105 2PX 0.00181 -0.00664 0.01796 -0.01459 -0.00154 106 2PY 0.00123 -0.00145 0.00334 0.00706 0.00385 107 2PZ -0.00429 0.01299 -0.03365 -0.02311 0.01219 108 3S 0.00086 0.00807 -0.01543 -0.07166 -0.00867 109 3PX 0.00221 -0.00507 0.01254 -0.00725 0.01113 110 3PY -0.00083 -0.00350 0.00783 0.01741 0.00438 111 3PZ -0.00433 0.00772 -0.01716 -0.00501 0.00144 112 4XX -0.00076 0.00040 -0.00111 -0.00870 0.00080 113 4YY -0.00031 0.00066 -0.00161 -0.00031 0.00172 114 4ZZ 0.00188 -0.00193 0.00383 0.00968 -0.00408 115 4XY -0.00188 0.00036 -0.00095 0.00075 0.00158 116 4XZ -0.00024 0.00028 -0.00057 -0.00042 0.00098 117 4YZ 0.00174 -0.00043 0.00131 -0.00133 -0.00070 118 14 H 1S 0.00019 0.00146 -0.00211 -0.03905 0.00246 119 2S -0.00060 0.00149 -0.00233 -0.03687 -0.00134 120 15 H 1S 0.00973 -0.00765 0.01861 0.02816 -0.01506 121 2S 0.01666 -0.01117 0.02682 0.07207 -0.02253 122 16 C 1S -0.00969 -0.00268 0.00519 0.00449 0.00369 123 2S 0.02215 0.00477 -0.00902 -0.01318 -0.00692 124 2PX -0.04597 -0.00575 0.00900 0.01475 0.01711 125 2PY 0.01666 -0.00392 0.00924 -0.01090 -0.01170 126 2PZ 0.05317 0.00545 -0.01011 -0.01766 -0.01848 127 3S 0.05161 0.01276 -0.02471 -0.01192 -0.02743 128 3PX -0.03546 -0.00401 0.00652 0.00231 0.02113 129 3PY 0.01671 -0.00322 0.00783 -0.02237 -0.00754 130 3PZ 0.03123 0.00300 -0.00542 0.00005 -0.01411 131 4XX 0.00122 -0.00003 0.00016 0.00104 -0.00096 132 4YY -0.00009 -0.00013 0.00028 -0.00171 0.00189 133 4ZZ -0.00316 -0.00007 -0.00015 0.00005 -0.00125 134 4XY -0.00134 0.00012 -0.00054 0.00063 -0.00033 135 4XZ -0.00063 -0.00034 0.00061 0.00073 0.00126 136 4YZ 0.00166 -0.00016 0.00069 0.00022 -0.00093 137 17 H 1S -0.00467 -0.00129 0.00194 0.00672 -0.00025 138 2S -0.00455 -0.00202 0.00358 0.02594 -0.00482 139 18 H 1S -0.02129 -0.00055 0.00025 -0.00219 0.00239 140 2S -0.03595 -0.00112 0.00004 0.00425 0.00404 141 19 C 1S 0.00008 -0.00021 0.00037 -0.00255 0.00074 142 2S -0.00106 0.00045 -0.00093 0.01070 -0.00231 143 2PX -0.00132 0.00019 0.00090 0.00184 -0.00183 144 2PY 0.00019 -0.00002 -0.00104 0.01261 -0.00063 145 2PZ 0.00139 0.00044 0.00038 0.00407 0.00065 146 3S -0.00065 0.00163 -0.00175 0.00664 -0.00142 147 3PX 0.00264 0.00074 -0.00010 -0.02492 0.00074 148 3PY 0.00379 0.00013 -0.00005 0.01586 -0.00147 149 3PZ -0.00048 0.00020 -0.00051 0.00434 0.00234 150 4XX -0.00001 -0.00009 -0.00044 -0.00044 0.00025 151 4YY -0.00008 0.00010 0.00015 -0.00024 0.00000 152 4ZZ -0.00007 -0.00004 0.00045 -0.00040 0.00004 153 4XY -0.00016 0.00002 0.00011 -0.00120 0.00009 154 4XZ 0.00016 -0.00017 -0.00039 -0.00042 0.00028 155 4YZ 0.00036 0.00001 0.00058 -0.00207 -0.00005 156 20 H 1S 0.00040 0.00050 0.00107 0.00437 -0.00073 157 2S 0.00336 0.00031 0.00287 -0.01398 -0.00267 158 21 H 1S 0.00030 -0.00043 -0.00223 -0.00288 0.00129 159 2S 0.00182 -0.00064 -0.00290 -0.02268 0.00476 160 22 O 1S -0.00056 0.00017 -0.00032 0.00064 0.00007 161 2S -0.00094 0.00030 -0.00040 -0.00314 0.00067 162 2PX 0.00138 -0.00062 -0.00050 -0.02007 0.00058 163 2PY 0.00569 -0.00034 0.00148 -0.00167 0.00222 164 2PZ 0.00826 -0.00118 0.00070 -0.02971 0.00332 165 3S 0.00858 -0.00277 0.00563 0.00737 -0.00386 166 3PX 0.00378 -0.00096 0.00147 -0.01782 0.00060 167 3PY 0.00261 0.00088 -0.00020 -0.00990 0.00307 168 3PZ 0.00333 -0.00123 0.00051 -0.03369 0.00485 169 4XX 0.00019 0.00038 -0.00036 0.00242 -0.00028 170 4YY -0.00103 0.00014 -0.00032 0.00037 0.00024 171 4ZZ -0.00066 0.00034 -0.00016 -0.00314 0.00064 172 4XY -0.00023 0.00004 -0.00003 0.00089 -0.00007 173 4XZ 0.00027 0.00003 -0.00005 -0.00067 0.00015 174 4YZ -0.00033 0.00007 0.00007 0.00048 -0.00010 175 23 O 1S -0.00051 -0.00016 0.00196 -0.00628 -0.00032 176 2S 0.00232 0.00099 -0.00335 0.01490 0.00050 177 2PX 0.00181 0.00076 -0.01200 0.02456 0.00147 178 2PY 0.00247 0.00049 -0.00001 0.00756 -0.00365 179 2PZ -0.00436 -0.00063 -0.01548 0.01403 0.00533 180 3S -0.00258 -0.00252 -0.00867 0.03774 0.00003 181 3PX -0.00070 -0.00044 -0.00850 0.01225 0.00192 182 3PY 0.00096 -0.00028 -0.00156 0.01625 -0.00301 183 3PZ -0.00156 -0.00024 -0.00918 0.00683 0.00427 184 4XX -0.00020 0.00010 -0.00042 -0.00075 0.00008 185 4YY 0.00029 -0.00004 0.00018 0.00183 -0.00015 186 4ZZ 0.00056 -0.00011 0.00126 -0.00155 -0.00018 187 4XY -0.00003 0.00000 -0.00055 0.00050 0.00025 188 4XZ -0.00015 -0.00013 0.00040 -0.00269 0.00003 189 4YZ -0.00010 0.00002 -0.00061 0.00133 0.00015 86 87 88 89 90 86 2PZ 0.40212 87 3S 0.04226 0.23665 88 3PX 0.03526 0.00652 0.14682 89 3PY -0.00083 0.00804 -0.02135 0.05806 90 3PZ 0.12272 0.02201 0.04331 -0.01310 0.05818 91 4XX 0.00347 -0.00858 0.00095 -0.00047 0.00024 92 4YY 0.00403 -0.00280 0.00121 0.00303 0.00086 93 4ZZ -0.00166 0.00017 -0.00369 -0.00273 -0.00118 94 4XY 0.00728 0.00508 0.00039 0.00047 0.00152 95 4XZ -0.00687 -0.00603 -0.00244 0.00263 -0.00329 96 4YZ -0.01435 -0.00535 0.00323 -0.00013 -0.00261 97 10 H 1S 0.20427 0.11163 -0.03751 -0.03856 0.06086 98 2S 0.18743 0.05136 -0.03641 -0.02570 0.04161 99 11 H 1S 0.02659 -0.05395 0.00252 0.00017 0.01405 100 2S 0.04541 -0.05132 0.00957 0.00649 0.02119 101 12 H 1S -0.00164 0.05322 -0.00063 0.03275 0.00183 102 2S -0.01169 0.05941 -0.00552 0.04660 -0.00343 103 13 C 1S -0.01006 0.00444 0.00641 -0.00522 -0.00358 104 2S 0.02653 -0.01030 -0.01376 0.00969 0.00673 105 2PX -0.04034 -0.01306 -0.02222 -0.01513 0.00044 106 2PY -0.00505 -0.01032 0.00644 0.00585 0.00697 107 2PZ 0.03951 -0.02962 -0.01984 0.03845 0.01134 108 3S 0.03254 0.01325 -0.04952 0.02283 -0.00728 109 3PX -0.03981 -0.00855 -0.01467 -0.00355 -0.00516 110 3PY -0.01674 0.00847 0.01147 0.00722 0.00016 111 3PZ 0.02931 -0.00547 -0.00461 0.01771 0.00544 112 4XX -0.00240 -0.00076 -0.00586 0.00178 -0.00163 113 4YY 0.00373 -0.00258 0.00026 0.00013 0.00133 114 4ZZ -0.00456 0.00336 0.00567 -0.00314 -0.00042 115 4XY 0.00273 0.00144 0.00150 0.00105 -0.00007 116 4XZ 0.00335 -0.00060 0.00016 -0.00100 0.00128 117 4YZ -0.00275 0.00064 -0.00078 -0.00167 -0.00106 118 14 H 1S -0.01315 -0.01502 -0.03448 0.00226 -0.00080 119 2S -0.01425 -0.01375 -0.02833 0.00082 -0.00005 120 15 H 1S -0.01740 0.02092 0.01982 -0.02578 -0.00544 121 2S -0.02835 0.02507 0.04661 -0.03336 -0.00233 122 16 C 1S -0.00385 0.01311 0.00380 0.00348 -0.00236 123 2S 0.00530 -0.02268 -0.00986 -0.00517 0.00299 124 2PX -0.00024 0.06531 0.02459 0.01162 -0.01822 125 2PY -0.02809 0.01719 -0.01252 -0.00779 -0.01600 126 2PZ -0.00080 -0.04681 -0.01384 -0.02513 0.00412 127 3S 0.02149 -0.06191 -0.01099 -0.02380 0.01167 128 3PX 0.00157 0.03593 0.00871 0.01073 -0.01061 129 3PY -0.02813 0.01390 -0.01969 0.00107 -0.01567 130 3PZ 0.00023 -0.02411 -0.00260 -0.01505 0.00319 131 4XX 0.00004 -0.00046 0.00163 -0.00205 0.00065 132 4YY 0.00034 0.00085 -0.00143 0.00180 0.00018 133 4ZZ -0.00056 0.00166 -0.00045 0.00058 -0.00151 134 4XY 0.00079 0.00174 0.00133 0.00012 -0.00093 135 4XZ 0.00052 0.00292 0.00088 0.00124 -0.00014 136 4YZ -0.00099 0.00025 0.00013 -0.00139 -0.00026 137 17 H 1S -0.00058 0.02356 0.01370 -0.00497 -0.00836 138 2S 0.00549 0.02297 0.02957 -0.00938 0.00074 139 18 H 1S -0.00167 0.01612 -0.00419 0.01296 -0.00566 140 2S 0.00328 0.02477 0.00014 0.01710 -0.00732 141 19 C 1S -0.00129 0.00094 -0.00299 0.00022 -0.00183 142 2S 0.00345 0.00127 0.01039 -0.00173 0.00465 143 2PX -0.00043 0.00187 0.00523 -0.00230 0.00312 144 2PY 0.00513 -0.00091 0.00692 -0.00236 0.00256 145 2PZ -0.00103 -0.00741 0.00286 0.00161 0.00213 146 3S 0.00526 0.00125 0.00937 -0.00196 0.00541 147 3PX -0.00664 0.00035 -0.01783 0.00139 -0.00727 148 3PY 0.00357 -0.00330 0.00997 -0.00365 0.00533 149 3PZ -0.00295 0.00190 -0.00053 0.00216 -0.00403 150 4XX -0.00041 0.00161 -0.00123 0.00034 -0.00156 151 4YY -0.00017 -0.00058 0.00008 -0.00009 0.00036 152 4ZZ -0.00036 -0.00114 0.00005 -0.00003 0.00055 153 4XY -0.00047 -0.00034 -0.00088 -0.00002 -0.00038 154 4XZ -0.00030 0.00143 -0.00114 0.00035 -0.00146 155 4YZ -0.00072 -0.00193 -0.00131 -0.00034 0.00071 156 20 H 1S 0.00111 -0.00791 0.00602 -0.00032 0.00599 157 2S -0.00045 -0.01359 -0.00450 -0.00105 0.00647 158 21 H 1S -0.00121 0.00698 -0.00701 0.00194 -0.00765 159 2S -0.01121 0.01046 -0.02740 0.00599 -0.02103 160 22 O 1S 0.00055 -0.00149 0.00036 0.00011 0.00205 161 2S -0.00034 0.00641 -0.00155 0.00105 -0.00568 162 2PX -0.01189 0.00852 -0.02170 0.00217 -0.01802 163 2PY 0.00108 -0.00834 -0.00126 0.00103 0.00502 164 2PZ -0.01574 -0.01136 -0.03542 -0.00042 -0.01214 165 3S -0.00662 0.00587 0.00152 -0.00014 -0.00464 166 3PX -0.01388 0.00557 -0.02051 0.00226 -0.01528 167 3PY -0.00115 -0.00721 -0.00685 0.00142 0.00110 168 3PZ -0.01600 -0.00620 -0.03489 0.00287 -0.01449 169 4XX 0.00143 -0.00044 0.00213 -0.00082 0.00124 170 4YY 0.00065 0.00061 0.00047 0.00010 0.00001 171 4ZZ -0.00098 -0.00001 -0.00210 0.00084 -0.00107 172 4XY 0.00058 -0.00006 0.00107 -0.00008 0.00071 173 4XZ -0.00021 -0.00034 -0.00041 -0.00016 -0.00001 174 4YZ 0.00010 0.00041 0.00051 0.00018 -0.00003 175 23 O 1S -0.00258 0.00144 -0.00170 -0.00117 -0.00120 176 2S 0.00319 -0.00728 0.00501 0.00105 0.00429 177 2PX 0.00916 0.02295 0.00606 0.00431 -0.01172 178 2PY 0.00455 0.00488 0.01112 -0.00434 0.00846 179 2PZ -0.00171 0.05105 -0.00746 0.01535 -0.03938 180 3S 0.02600 -0.00296 0.01930 0.00177 0.00850 181 3PX 0.00782 0.01867 -0.00007 0.00418 -0.01153 182 3PY 0.01028 0.00433 0.01577 -0.00375 0.00898 183 3PZ -0.00549 0.03326 -0.00944 0.01007 -0.02901 184 4XX -0.00040 0.00091 -0.00020 0.00041 -0.00044 185 4YY -0.00016 0.00034 0.00150 -0.00035 0.00067 186 4ZZ -0.00168 -0.00145 -0.00106 -0.00060 0.00020 187 4XY 0.00059 0.00080 -0.00012 0.00034 -0.00044 188 4XZ -0.00094 0.00037 -0.00182 0.00029 -0.00077 189 4YZ 0.00008 0.00217 0.00051 0.00048 -0.00129 91 92 93 94 95 91 4XX 0.00073 92 4YY 0.00012 0.00115 93 4ZZ 0.00023 -0.00055 0.00110 94 4XY -0.00013 -0.00010 0.00021 0.00077 95 4XZ 0.00011 0.00028 -0.00017 -0.00002 0.00070 96 4YZ -0.00002 0.00006 -0.00015 -0.00032 0.00039 97 10 H 1S -0.00203 -0.00398 0.00567 0.00596 -0.00814 98 2S 0.00088 -0.00348 0.00600 0.00552 -0.00607 99 11 H 1S -0.00033 0.00812 -0.00390 -0.00110 0.00251 100 2S 0.00003 0.00887 -0.00647 -0.00127 0.00294 101 12 H 1S -0.00046 -0.00128 -0.00063 0.00001 0.00045 102 2S -0.00112 -0.00111 -0.00081 0.00060 0.00118 103 13 C 1S -0.00080 0.00084 -0.00123 0.00009 0.00097 104 2S 0.00130 -0.00166 0.00202 -0.00010 -0.00212 105 2PX -0.00055 0.00297 -0.00498 0.00083 0.00441 106 2PY -0.00089 0.00122 -0.00142 0.00141 0.00173 107 2PZ 0.00258 -0.00318 0.00489 -0.00065 -0.00494 108 3S 0.00150 -0.00463 0.00426 0.00151 -0.00276 109 3PX -0.00067 0.00173 -0.00267 -0.00011 0.00257 110 3PY -0.00085 -0.00016 -0.00012 0.00119 0.00113 111 3PZ 0.00143 -0.00177 0.00201 0.00006 -0.00265 112 4XX -0.00001 -0.00013 0.00034 0.00024 0.00028 113 4YY 0.00005 0.00035 -0.00027 -0.00006 0.00006 114 4ZZ -0.00011 -0.00012 -0.00016 -0.00026 -0.00023 115 4XY 0.00001 0.00008 0.00007 -0.00006 -0.00010 116 4XZ 0.00005 0.00025 -0.00033 0.00008 0.00020 117 4YZ -0.00009 -0.00006 -0.00005 0.00005 0.00018 118 14 H 1S 0.00050 0.00001 -0.00025 0.00095 0.00152 119 2S 0.00001 0.00008 0.00050 0.00208 0.00261 120 15 H 1S -0.00086 0.00025 -0.00164 -0.00076 0.00061 121 2S -0.00103 0.00042 -0.00286 -0.00152 0.00015 122 16 C 1S -0.00035 -0.00016 0.00006 0.00019 0.00011 123 2S 0.00054 0.00029 -0.00012 -0.00042 -0.00015 124 2PX -0.00036 0.00029 -0.00036 -0.00099 -0.00019 125 2PY 0.00008 -0.00184 0.00130 -0.00100 -0.00036 126 2PZ 0.00076 -0.00088 0.00025 -0.00074 -0.00048 127 3S 0.00171 0.00200 -0.00190 -0.00316 -0.00127 128 3PX -0.00035 0.00052 -0.00053 -0.00054 -0.00016 129 3PY -0.00006 -0.00223 0.00173 -0.00070 -0.00043 130 3PZ 0.00046 -0.00037 -0.00022 -0.00025 -0.00036 131 4XX 0.00006 0.00001 -0.00005 -0.00043 -0.00007 132 4YY 0.00000 -0.00009 0.00003 0.00006 0.00001 133 4ZZ -0.00007 0.00003 0.00008 0.00040 0.00004 134 4XY 0.00001 -0.00007 0.00016 -0.00004 -0.00014 135 4XZ -0.00001 -0.00004 0.00002 0.00000 0.00002 136 4YZ -0.00005 0.00002 -0.00011 0.00006 0.00013 137 17 H 1S 0.00027 -0.00023 0.00005 -0.00205 -0.00071 138 2S 0.00023 -0.00045 0.00039 -0.00214 -0.00074 139 18 H 1S -0.00017 0.00009 0.00061 0.00118 0.00007 140 2S -0.00039 -0.00010 0.00099 0.00307 0.00015 141 19 C 1S -0.00009 0.00002 -0.00012 -0.00007 -0.00017 142 2S 0.00005 -0.00008 0.00036 0.00038 0.00037 143 2PX 0.00001 0.00020 0.00074 0.00013 0.00031 144 2PY 0.00017 -0.00003 -0.00072 -0.00085 -0.00048 145 2PZ 0.00037 0.00024 -0.00003 0.00004 -0.00002 146 3S 0.00004 -0.00007 0.00060 0.00040 0.00059 147 3PX 0.00007 -0.00005 0.00013 -0.00075 -0.00012 148 3PY 0.00030 0.00019 -0.00076 -0.00114 -0.00051 149 3PZ 0.00023 -0.00008 -0.00071 -0.00007 -0.00021 150 4XX 0.00007 -0.00006 -0.00019 -0.00006 -0.00005 151 4YY -0.00007 0.00001 0.00006 0.00001 0.00003 152 4ZZ 0.00000 0.00006 0.00007 -0.00001 0.00000 153 4XY -0.00005 -0.00001 0.00007 0.00009 0.00002 154 4XZ 0.00000 -0.00009 -0.00016 -0.00003 -0.00003 155 4YZ -0.00005 0.00002 0.00013 0.00014 0.00003 156 20 H 1S 0.00017 0.00029 0.00050 0.00017 0.00019 157 2S 0.00001 0.00042 0.00117 -0.00023 0.00015 158 21 H 1S 0.00009 -0.00041 -0.00097 -0.00025 -0.00031 159 2S 0.00027 -0.00060 -0.00196 -0.00113 -0.00088 160 22 O 1S 0.00009 0.00005 -0.00009 -0.00039 0.00001 161 2S -0.00030 -0.00012 0.00025 0.00091 0.00006 162 2PX 0.00010 -0.00069 -0.00045 0.00128 -0.00034 163 2PY 0.00007 0.00036 -0.00042 -0.00035 -0.00013 164 2PZ -0.00015 -0.00069 -0.00152 0.00076 -0.00058 165 3S -0.00071 -0.00057 0.00027 0.00184 0.00001 166 3PX 0.00000 -0.00055 -0.00055 0.00063 -0.00044 167 3PY 0.00011 0.00039 -0.00036 -0.00066 -0.00009 168 3PZ -0.00016 -0.00043 -0.00104 0.00052 -0.00047 169 4XX 0.00003 0.00000 -0.00003 -0.00005 0.00001 170 4YY 0.00001 0.00000 0.00003 0.00008 0.00003 171 4ZZ -0.00001 0.00005 0.00005 -0.00003 0.00001 172 4XY -0.00001 0.00002 0.00004 -0.00002 0.00001 173 4XZ 0.00000 0.00001 -0.00003 -0.00012 0.00000 174 4YZ 0.00001 0.00004 0.00001 -0.00008 -0.00002 175 23 O 1S 0.00003 0.00028 0.00067 0.00019 0.00018 176 2S 0.00029 -0.00039 -0.00127 -0.00052 -0.00032 177 2PX 0.00189 -0.00082 -0.00346 -0.00193 -0.00084 178 2PY 0.00082 0.00040 0.00045 -0.00018 0.00034 179 2PZ 0.00109 -0.00148 -0.00451 -0.00238 -0.00090 180 3S 0.00056 -0.00028 -0.00241 -0.00047 -0.00121 181 3PX 0.00131 -0.00044 -0.00271 -0.00153 -0.00093 182 3PY 0.00067 0.00032 0.00014 0.00013 0.00014 183 3PZ 0.00086 -0.00085 -0.00364 -0.00237 -0.00098 184 4XX -0.00003 -0.00010 0.00012 0.00017 0.00017 185 4YY 0.00004 0.00003 0.00001 -0.00003 0.00002 186 4ZZ -0.00004 0.00006 0.00005 -0.00013 -0.00009 187 4XY 0.00009 -0.00003 -0.00014 -0.00008 -0.00003 188 4XZ -0.00007 -0.00002 0.00007 0.00003 0.00004 189 4YZ 0.00002 -0.00009 -0.00013 -0.00005 0.00001 96 97 98 99 100 96 4YZ 0.00134 97 10 H 1S -0.01198 0.21724 98 2S -0.01152 0.17508 0.16429 99 11 H 1S 0.00540 -0.02322 -0.02696 0.21689 100 2S 0.00316 -0.02780 -0.03281 0.17480 0.16313 101 12 H 1S 0.00187 -0.00954 -0.01804 0.00167 -0.00097 102 2S 0.00241 -0.02017 -0.02680 -0.00097 -0.00327 103 13 C 1S 0.00088 -0.00724 -0.00969 0.01192 0.01495 104 2S -0.00188 0.01592 0.02215 -0.02350 -0.02651 105 2PX 0.00294 -0.02366 -0.04596 0.02590 0.05280 106 2PY 0.00218 -0.01142 -0.01669 0.03152 0.05874 107 2PZ -0.00270 0.02600 0.05317 -0.02255 -0.04427 108 3S -0.00347 0.04112 0.05161 -0.07034 -0.07135 109 3PX 0.00249 -0.02444 -0.03546 0.02243 0.03188 110 3PY 0.00223 -0.01411 -0.01673 0.00898 0.01737 111 3PZ -0.00177 0.01728 0.03123 -0.01991 -0.02753 112 4XX -0.00002 0.00073 0.00122 -0.00107 -0.00228 113 4YY 0.00004 0.00006 -0.00009 0.00654 0.00714 114 4ZZ 0.00020 -0.00217 -0.00316 -0.00226 -0.00258 115 4XY -0.00004 0.00056 0.00134 0.00353 0.00143 116 4XZ -0.00006 0.00042 -0.00063 0.00070 0.00284 117 4YZ 0.00002 -0.00069 -0.00166 -0.00328 -0.00149 118 14 H 1S 0.00018 0.00019 -0.00468 -0.00866 -0.00364 119 2S 0.00057 0.00012 -0.00455 -0.00561 -0.00187 120 15 H 1S 0.00052 -0.00920 -0.02130 -0.01313 -0.00817 121 2S 0.00176 -0.02202 -0.03595 -0.01111 -0.00323 122 16 C 1S -0.00014 -0.00076 -0.00031 -0.00735 -0.00920 123 2S 0.00067 0.00122 0.00002 0.01455 0.01851 124 2PX -0.00117 -0.00236 0.00181 -0.00327 -0.01492 125 2PY 0.00007 -0.00106 -0.00123 -0.03619 -0.05935 126 2PZ 0.00095 0.00145 -0.00429 0.00279 0.01378 127 3S 0.00103 0.00393 0.00086 0.04866 0.05329 128 3PX -0.00135 -0.00100 0.00221 0.00062 -0.00390 129 3PY 0.00022 -0.00013 0.00083 -0.03681 -0.04916 130 3PZ 0.00098 -0.00072 -0.00433 0.00265 0.00732 131 4XX -0.00011 -0.00012 -0.00076 -0.00016 0.00001 132 4YY 0.00010 -0.00007 -0.00031 -0.00012 0.00025 133 4ZZ -0.00011 0.00081 0.00187 -0.00078 -0.00199 134 4XY -0.00020 0.00086 0.00188 -0.00162 -0.00254 135 4XZ 0.00009 -0.00019 -0.00024 -0.00031 -0.00110 136 4YZ 0.00019 -0.00072 -0.00174 0.00123 0.00178 137 17 H 1S -0.00073 -0.00040 0.00018 -0.00553 -0.01301 138 2S -0.00096 0.00028 -0.00060 -0.01238 -0.01781 139 18 H 1S -0.00062 0.00337 0.00973 -0.00710 -0.01833 140 2S -0.00105 0.00687 0.01666 -0.01349 -0.02634 141 19 C 1S -0.00003 -0.00011 0.00008 0.00010 0.00086 142 2S 0.00012 -0.00046 -0.00106 -0.00067 -0.00313 143 2PX -0.00002 0.00046 -0.00132 0.00114 -0.00343 144 2PY -0.00028 -0.00124 -0.00019 -0.00163 0.00631 145 2PZ 0.00005 -0.00164 0.00139 0.00106 0.00331 146 3S 0.00008 0.00059 -0.00064 -0.00023 -0.00302 147 3PX -0.00037 0.00267 0.00264 0.00044 -0.00209 148 3PY -0.00010 -0.00270 -0.00379 0.00108 0.00436 149 3PZ 0.00013 -0.00340 -0.00048 -0.00048 0.00069 150 4XX 0.00002 -0.00036 -0.00001 -0.00008 -0.00033 151 4YY -0.00001 0.00005 -0.00007 0.00007 0.00029 152 4ZZ -0.00002 0.00009 -0.00007 0.00010 0.00030 153 4XY 0.00002 0.00016 0.00016 -0.00008 0.00018 154 4XZ 0.00001 -0.00029 0.00016 -0.00028 -0.00021 155 4YZ 0.00003 0.00048 -0.00036 0.00034 -0.00030 156 20 H 1S -0.00001 0.00013 0.00040 0.00047 0.00154 157 2S -0.00039 0.00523 0.00336 0.00051 0.00165 158 21 H 1S 0.00007 -0.00125 0.00030 -0.00109 -0.00100 159 2S -0.00011 -0.00258 0.00181 -0.00069 -0.00061 160 22 O 1S -0.00016 -0.00024 -0.00051 0.00034 0.00124 161 2S 0.00020 0.00104 0.00232 -0.00088 -0.00302 162 2PX 0.00087 -0.00036 0.00181 -0.00065 -0.00815 163 2PY -0.00017 0.00029 -0.00247 0.00349 0.00103 164 2PZ 0.00064 -0.00077 -0.00436 0.00569 -0.00003 165 3S 0.00139 -0.00178 -0.00258 -0.00296 -0.00581 166 3PX 0.00081 -0.00173 -0.00070 -0.00011 -0.00565 167 3PY -0.00040 0.00055 -0.00096 0.00390 0.00233 168 3PZ 0.00035 -0.00012 -0.00156 0.00487 -0.00050 169 4XX -0.00004 0.00000 -0.00020 -0.00010 0.00025 170 4YY -0.00002 0.00012 0.00029 0.00003 -0.00002 171 4ZZ -0.00007 0.00016 0.00056 0.00005 -0.00007 172 4XY -0.00004 0.00010 0.00003 -0.00015 -0.00003 173 4XZ -0.00004 -0.00005 -0.00015 -0.00001 0.00015 174 4YZ -0.00002 -0.00007 0.00010 0.00004 0.00035 175 23 O 1S 0.00005 0.00130 -0.00056 0.00125 -0.00308 176 2S 0.00006 -0.00406 -0.00094 -0.00261 0.00678 177 2PX -0.00022 -0.00787 0.00138 -0.00526 -0.00002 178 2PY -0.00009 0.00130 -0.00569 0.00239 -0.01303 179 2PZ 0.00001 -0.01334 0.00825 -0.00184 0.00161 180 3S -0.00080 0.00048 0.00858 -0.00516 0.01142 181 3PX -0.00048 -0.00364 0.00377 -0.00310 0.00016 182 3PY -0.00010 0.00135 -0.00262 0.00103 -0.00824 183 3PZ 0.00000 -0.01084 0.00332 0.00062 0.00427 184 4XX 0.00007 -0.00012 0.00019 -0.00048 -0.00078 185 4YY 0.00007 -0.00052 -0.00103 0.00063 -0.00041 186 4ZZ -0.00001 0.00005 -0.00066 0.00014 0.00015 187 4XY -0.00004 -0.00015 0.00023 -0.00034 -0.00006 188 4XZ -0.00001 0.00039 0.00027 0.00031 -0.00008 189 4YZ 0.00001 -0.00060 0.00033 -0.00055 -0.00024 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 0.01380 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 0.00267 0.00734 0.00065 -0.00479 -0.00274 112 4XX -0.00016 0.00001 -0.01716 -0.00165 0.01425 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 -0.00109 -0.00087 0.00221 0.01147 117 4YZ -0.00123 -0.00178 -0.00108 0.00202 -0.00120 118 14 H 1S -0.00554 -0.01301 -0.05287 0.10266 0.24470 119 2S -0.01239 -0.01781 -0.00681 0.02188 0.21797 120 15 H 1S -0.00709 -0.01833 -0.05232 0.10153 -0.05700 121 2S -0.01348 -0.02633 -0.00563 0.02059 -0.05730 122 16 C 1S 0.01192 0.01495 0.01005 -0.01959 0.00333 123 2S -0.02350 -0.02651 -0.01959 0.03093 -0.00748 124 2PX 0.02591 0.05281 0.00332 -0.00746 0.00232 125 2PY -0.03150 -0.05871 0.06220 -0.12851 0.00262 126 2PZ -0.02255 -0.04427 -0.00193 0.00415 -0.00518 127 3S -0.07034 -0.07135 0.00743 0.01044 -0.00700 128 3PX 0.02244 0.03189 0.00123 -0.00546 -0.00955 129 3PY -0.00897 -0.01735 0.01339 -0.04076 -0.01498 130 3PZ -0.01991 -0.02752 -0.00140 0.00468 0.00255 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 -0.00354 -0.00143 0.00028 -0.00034 -0.01106 135 4XZ 0.00070 0.00284 0.00003 -0.00021 -0.00041 136 4YZ 0.00328 0.00149 -0.00016 0.00015 -0.00058 137 17 H 1S -0.00866 -0.00363 0.00849 -0.02092 -0.02233 138 2S -0.00561 -0.00187 0.01082 -0.02314 -0.03249 139 18 H 1S -0.01313 -0.00818 0.00750 -0.01927 0.00768 140 2S -0.01112 -0.00323 0.00828 -0.01896 0.02007 141 19 C 1S 0.00010 0.00086 -0.00054 0.00085 -0.00145 142 2S -0.00066 -0.00313 0.00146 -0.00316 0.00494 143 2PX 0.00114 -0.00343 0.00150 -0.00258 0.00379 144 2PY 0.00164 -0.00631 -0.00098 0.00132 -0.00601 145 2PZ 0.00106 0.00331 -0.00051 0.00143 -0.00241 146 3S -0.00023 -0.00303 0.00214 -0.00368 0.00725 147 3PX 0.00044 -0.00209 -0.00085 0.00243 -0.00253 148 3PY -0.00108 -0.00436 -0.00014 0.00061 -0.00592 149 3PZ -0.00048 0.00069 -0.00081 0.00134 -0.00148 150 4XX -0.00008 -0.00033 -0.00030 0.00069 -0.00092 151 4YY 0.00007 0.00029 0.00022 -0.00059 0.00082 152 4ZZ 0.00010 0.00030 -0.00011 0.00020 -0.00015 153 4XY 0.00008 -0.00018 -0.00013 -0.00007 0.00021 154 4XZ -0.00028 -0.00021 -0.00006 0.00001 -0.00004 155 4YZ -0.00034 0.00030 -0.00009 0.00026 0.00002 156 20 H 1S 0.00047 0.00154 0.00011 0.00010 0.00003 157 2S 0.00051 0.00165 -0.00052 0.00167 -0.00244 158 21 H 1S -0.00109 -0.00100 -0.00114 0.00218 -0.00313 159 2S -0.00069 -0.00061 -0.00344 0.00717 -0.01062 160 22 O 1S 0.00125 -0.00309 0.00015 0.00042 -0.00037 161 2S -0.00261 0.00678 -0.00021 -0.00070 0.00066 162 2PX -0.00527 -0.00002 -0.00393 0.00729 -0.00858 163 2PY -0.00239 0.01305 0.00083 0.00074 0.00008 164 2PZ -0.00185 0.00162 -0.00361 0.00760 -0.00807 165 3S -0.00517 0.01143 -0.00062 -0.00499 0.00697 166 3PX -0.00311 0.00016 -0.00366 0.00589 -0.00780 167 3PY -0.00103 0.00825 0.00033 0.00159 -0.00074 168 3PZ 0.00061 0.00428 -0.00369 0.00831 -0.00906 169 4XX -0.00048 -0.00078 0.00027 -0.00037 0.00026 170 4YY 0.00063 -0.00041 0.00008 0.00010 -0.00004 171 4ZZ 0.00015 0.00015 -0.00004 0.00041 -0.00041 172 4XY 0.00034 0.00006 0.00015 -0.00024 0.00029 173 4XZ 0.00032 -0.00008 0.00001 0.00003 0.00002 174 4YZ 0.00055 0.00024 0.00000 -0.00006 -0.00011 175 23 O 1S 0.00034 0.00124 0.00044 -0.00157 0.00371 176 2S -0.00088 -0.00302 -0.00137 0.00300 -0.00679 177 2PX -0.00065 -0.00815 -0.00296 0.01008 -0.01532 178 2PY -0.00349 -0.00103 0.00165 0.00188 0.00018 179 2PZ 0.00569 -0.00002 0.00003 -0.00151 -0.00340 180 3S -0.00296 -0.00581 -0.00055 0.01055 -0.02855 181 3PX -0.00010 -0.00565 -0.00206 0.00959 -0.01531 182 3PY -0.00390 -0.00233 0.00172 0.00106 -0.00127 183 3PZ 0.00487 -0.00050 -0.00059 -0.00081 -0.00060 184 4XX -0.00010 0.00025 0.00012 -0.00090 0.00191 185 4YY 0.00003 -0.00002 -0.00010 -0.00042 0.00058 186 4ZZ 0.00005 -0.00007 -0.00034 -0.00011 0.00008 187 4XY 0.00015 0.00003 -0.00009 0.00065 -0.00087 188 4XZ -0.00001 0.00015 -0.00013 -0.00010 0.00037 189 4YZ -0.00004 -0.00035 0.00005 -0.00045 0.00045 106 107 108 109 110 106 2PY 0.38112 107 2PZ 0.00398 0.40015 108 3S 0.00449 0.02952 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 0.01102 0.00061 0.00655 -0.00340 113 4YY 0.01525 0.00029 -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 -0.00894 0.00055 0.00512 -0.00077 117 4YZ -0.00052 -0.01458 0.00172 -0.00046 -0.00034 118 14 H 1S -0.08048 0.06949 0.08698 0.11388 -0.04155 119 2S -0.06587 0.06408 0.00977 0.09998 -0.03170 120 15 H 1S -0.09041 -0.24610 0.07881 -0.02311 -0.04110 121 2S -0.07742 -0.22661 -0.00346 -0.02449 -0.03433 122 16 C 1S -0.06220 -0.00196 0.00743 0.00123 -0.01339 123 2S 0.12851 0.00420 0.01043 -0.00547 0.04076 124 2PX -0.00258 -0.00518 -0.00698 -0.00955 0.01500 125 2PY -0.31517 0.00028 -0.12405 -0.00029 -0.14739 126 2PZ -0.00041 0.00448 0.00171 0.00000 -0.00996 127 3S 0.12405 0.00174 -0.02347 -0.00318 0.02727 128 3PX 0.00031 0.00001 -0.00318 -0.00936 0.00758 129 3PY -0.14740 0.00991 -0.02728 -0.00757 -0.06679 130 3PZ -0.00430 -0.00656 0.00286 0.00269 -0.00692 131 4XX -0.00739 -0.00084 -0.00733 -0.00053 -0.00364 132 4YY 0.00832 -0.00005 0.01334 0.00060 0.00464 133 4ZZ -0.00779 -0.00006 -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 0.00019 137 17 H 1S -0.02680 -0.00814 -0.03329 -0.01771 -0.01206 138 2S -0.05106 -0.01880 -0.03855 -0.02212 -0.01847 139 18 H 1S -0.02963 0.02137 -0.02029 0.00206 -0.01691 140 2S -0.05421 0.03576 -0.01040 0.00787 -0.02235 141 19 C 1S -0.00079 0.00008 0.00408 -0.00122 -0.00091 142 2S 0.00162 -0.00042 -0.01163 0.00216 0.00357 143 2PX 0.00212 0.00053 -0.01697 0.00153 0.00550 144 2PY -0.00249 -0.00263 0.00749 -0.00583 -0.00294 145 2PZ -0.00040 -0.00198 0.00016 -0.00061 -0.00067 146 3S 0.00447 -0.00090 -0.01288 0.00264 0.00542 147 3PX 0.00088 0.00502 0.00459 -0.00041 -0.00044 148 3PY -0.00186 -0.00317 -0.00563 -0.00172 -0.00377 149 3PZ -0.00003 0.00104 0.00580 0.00013 -0.00114 150 4XX 0.00011 0.00026 0.00219 0.00009 -0.00032 151 4YY -0.00006 -0.00003 -0.00107 -0.00010 0.00016 152 4ZZ -0.00007 -0.00029 -0.00025 0.00010 -0.00011 153 4XY 0.00007 0.00022 0.00194 -0.00061 0.00048 154 4XZ -0.00004 0.00048 0.00198 -0.00010 -0.00035 155 4YZ 0.00008 -0.00009 -0.00025 0.00042 0.00011 156 20 H 1S -0.00019 -0.00255 -0.00593 0.00051 0.00054 157 2S -0.00261 -0.00161 -0.00471 -0.00073 -0.00161 158 21 H 1S 0.00017 0.00208 0.01395 -0.00033 -0.00268 159 2S -0.00033 0.00671 0.03203 -0.00213 -0.00669 160 22 O 1S -0.00041 -0.00059 -0.00489 0.00123 -0.00170 161 2S 0.00025 0.00108 0.01225 -0.00373 0.00436 162 2PX 0.00459 0.00520 0.03590 -0.00294 0.00521 163 2PY -0.00242 -0.00214 -0.01185 0.00707 -0.00814 164 2PZ 0.00167 0.00525 0.03073 0.00086 -0.00402 165 3S 0.00506 0.00339 0.01358 -0.00142 0.00753 166 3PX 0.00547 0.00518 0.02873 -0.00211 0.00357 167 3PY -0.00191 -0.00125 -0.00689 0.00480 -0.00663 168 3PZ 0.00125 0.00448 0.03048 -0.00029 -0.00307 169 4XX -0.00051 -0.00048 -0.00159 -0.00004 -0.00025 170 4YY -0.00005 -0.00014 0.00021 -0.00025 0.00046 171 4ZZ -0.00037 0.00005 0.00074 0.00005 -0.00043 172 4XY -0.00001 -0.00011 -0.00152 0.00009 -0.00002 173 4XZ -0.00013 0.00009 -0.00053 0.00008 -0.00030 174 4YZ 0.00004 -0.00009 -0.00006 -0.00024 0.00008 175 23 O 1S 0.00109 0.00111 -0.00155 0.00042 0.00367 176 2S -0.00234 -0.00124 -0.00300 0.00192 -0.00816 177 2PX -0.00093 -0.00048 0.01342 0.00448 -0.01167 178 2PY 0.00206 -0.00205 -0.03549 0.01304 0.00111 179 2PZ 0.00211 0.00841 0.03273 -0.00613 -0.00410 180 3S -0.00687 -0.01185 0.01109 -0.01173 -0.01352 181 3PX 0.00032 -0.00167 0.01574 -0.00003 -0.00815 182 3PY 0.00053 -0.00237 -0.02545 0.00761 0.00039 183 3PZ 0.00217 0.00828 0.02358 -0.00189 -0.00476 184 4XX 0.00015 0.00081 -0.00072 0.00083 0.00053 185 4YY 0.00020 0.00036 -0.00274 0.00091 0.00032 186 4ZZ -0.00015 0.00070 -0.00033 0.00005 -0.00009 187 4XY -0.00031 -0.00007 0.00087 0.00015 -0.00069 188 4XZ 0.00003 0.00006 0.00093 -0.00011 0.00013 189 4YZ 0.00006 0.00042 0.00078 -0.00027 0.00010 111 112 113 114 115 111 3PZ 0.08364 112 4XX 0.00441 0.00161 113 4YY 0.00026 -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 0.02492 0.01313 -0.00578 -0.00706 -0.00990 119 2S 0.02280 0.01314 -0.00444 -0.00742 -0.00889 120 15 H 1S -0.11026 -0.00782 -0.00511 0.01314 0.00170 121 2S -0.09888 -0.00873 -0.00338 0.01365 0.00232 122 16 C 1S -0.00141 0.00213 -0.00691 0.00191 -0.00027 123 2S 0.00470 -0.00499 0.01194 -0.00471 0.00034 124 2PX 0.00257 -0.00014 0.00050 0.00084 0.01106 125 2PY 0.00424 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 0.00270 -0.00053 0.00060 0.00042 0.00558 129 3PY 0.00690 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 0.00061 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 -0.00087 -0.00159 0.00270 0.00161 0.00756 138 2S -0.00802 -0.00111 -0.00044 0.00325 0.00705 139 18 H 1S 0.01669 0.00168 0.00191 -0.00098 -0.00207 140 2S 0.02285 0.00396 -0.00144 -0.00103 -0.00259 141 19 C 1S 0.00031 -0.00031 0.00000 0.00011 -0.00001 142 2S -0.00057 0.00073 -0.00023 -0.00036 0.00000 143 2PX -0.00191 0.00097 -0.00021 -0.00065 0.00000 144 2PY -0.00001 -0.00137 0.00013 0.00087 0.00032 145 2PZ -0.00484 -0.00043 0.00010 0.00016 0.00004 146 3S -0.00071 0.00106 -0.00024 -0.00076 0.00002 147 3PX 0.00325 0.00011 0.00020 -0.00032 0.00003 148 3PY -0.00148 -0.00128 0.00032 0.00110 0.00037 149 3PZ 0.00192 -0.00064 0.00019 0.00051 -0.00001 150 4XX 0.00111 -0.00020 0.00009 0.00017 0.00000 151 4YY -0.00035 0.00015 -0.00006 -0.00011 -0.00001 152 4ZZ -0.00077 -0.00003 0.00001 -0.00001 0.00001 153 4XY -0.00010 0.00004 -0.00004 -0.00009 -0.00002 154 4XZ 0.00125 -0.00006 0.00001 0.00008 -0.00001 155 4YZ -0.00107 0.00010 -0.00003 -0.00009 0.00000 156 20 H 1S -0.00587 0.00010 -0.00005 -0.00019 0.00003 157 2S -0.00809 0.00038 -0.00008 -0.00058 0.00004 158 21 H 1S 0.00684 -0.00083 0.00030 0.00070 0.00000 159 2S 0.01307 -0.00196 0.00080 0.00139 0.00004 160 22 O 1S -0.00039 -0.00012 0.00003 0.00011 0.00017 161 2S 0.00091 0.00034 -0.00012 -0.00034 -0.00034 162 2PX 0.00686 -0.00105 0.00047 0.00047 -0.00025 163 2PY -0.00426 -0.00003 0.00019 0.00049 0.00005 164 2PZ 0.00183 -0.00118 0.00025 0.00073 0.00016 165 3S 0.00147 0.00070 -0.00016 -0.00058 -0.00126 166 3PX 0.00616 -0.00108 0.00051 0.00048 -0.00023 167 3PY -0.00281 -0.00013 0.00027 0.00030 0.00013 168 3PZ 0.00229 -0.00099 0.00025 0.00052 0.00030 169 4XX -0.00035 0.00000 -0.00003 0.00005 0.00004 170 4YY 0.00005 0.00003 -0.00003 -0.00003 0.00002 171 4ZZ 0.00006 0.00003 0.00000 -0.00004 0.00003 172 4XY -0.00013 0.00007 -0.00004 -0.00004 0.00002 173 4XZ 0.00008 -0.00001 0.00001 0.00001 0.00001 174 4YZ 0.00010 -0.00005 0.00003 0.00001 -0.00001 175 23 O 1S -0.00071 0.00051 -0.00008 -0.00048 -0.00014 176 2S 0.00097 -0.00101 0.00029 0.00113 0.00024 177 2PX 0.01571 -0.00386 0.00161 0.00363 0.00018 178 2PY -0.00289 0.00036 0.00047 0.00057 0.00002 179 2PZ 0.03340 -0.00241 0.00108 0.00235 -0.00008 180 3S -0.00008 -0.00312 0.00022 0.00269 0.00112 181 3PX 0.01212 -0.00320 0.00123 0.00273 0.00027 182 3PY -0.00170 0.00004 0.00027 0.00060 0.00008 183 3PZ 0.02471 -0.00227 0.00116 0.00196 -0.00018 184 4XX 0.00058 0.00032 -0.00008 -0.00019 -0.00006 185 4YY -0.00001 0.00003 0.00004 0.00003 -0.00001 186 4ZZ -0.00031 -0.00004 0.00002 -0.00001 -0.00001 187 4XY 0.00047 -0.00017 0.00006 0.00016 0.00001 188 4XZ -0.00010 0.00010 -0.00002 -0.00010 -0.00001 189 4YZ 0.00133 0.00000 -0.00001 0.00003 -0.00002 116 117 118 119 120 116 4XZ 0.00065 117 4YZ 0.00032 0.00095 118 14 H 1S 0.00625 -0.00220 0.21519 119 2S 0.00503 -0.00252 0.17214 0.15965 120 15 H 1S 0.00471 0.01046 -0.02461 -0.05111 0.21677 121 2S 0.00364 0.00945 -0.05553 -0.06291 0.17930 122 16 C 1S 0.00003 0.00016 0.00849 0.01082 0.00750 123 2S -0.00021 -0.00014 -0.02092 -0.02314 -0.01927 124 2PX -0.00040 0.00058 -0.02233 -0.03250 0.00768 125 2PY -0.00087 -0.00014 0.02680 0.05106 0.02963 126 2PZ 0.00033 0.01102 -0.00812 -0.01877 0.02139 127 3S 0.00019 -0.00029 -0.03330 -0.03856 -0.02028 128 3PX -0.00054 0.00002 -0.01771 -0.02211 0.00205 129 3PY -0.00122 0.00018 0.01206 0.01847 0.01691 130 3PZ 0.00054 0.00516 -0.00087 -0.00801 0.01670 131 4XX 0.00002 0.00030 -0.00159 -0.00110 0.00168 132 4YY 0.00008 0.00007 0.00270 -0.00044 0.00190 133 4ZZ -0.00004 -0.00041 0.00160 0.00324 -0.00097 134 4XY -0.00033 0.00011 -0.00756 -0.00705 0.00208 135 4XZ -0.00005 -0.00025 -0.00078 -0.00066 -0.00076 136 4YZ 0.00025 0.00079 -0.00233 -0.00265 0.00760 137 17 H 1S -0.00077 0.00233 -0.03097 -0.03287 0.01642 138 2S -0.00066 0.00265 -0.03287 -0.03048 0.02855 139 18 H 1S -0.00076 -0.00760 0.01641 0.02853 -0.02802 140 2S -0.00070 -0.00746 0.03288 0.04382 -0.03300 141 19 C 1S -0.00012 0.00000 -0.00085 -0.00217 0.00065 142 2S 0.00023 0.00009 0.00272 0.00712 -0.00191 143 2PX 0.00023 0.00020 0.00322 0.00980 -0.00270 144 2PY -0.00014 0.00001 -0.00622 -0.00907 0.00507 145 2PZ -0.00011 0.00009 -0.00156 -0.00118 0.00138 146 3S 0.00033 0.00014 0.00386 0.00946 -0.00318 147 3PX -0.00014 0.00003 -0.00003 -0.00267 -0.00186 148 3PY -0.00001 0.00000 -0.00695 -0.01008 0.00537 149 3PZ -0.00010 -0.00010 -0.00187 -0.00586 0.00104 150 4XX -0.00003 -0.00004 -0.00081 -0.00244 0.00052 151 4YY 0.00003 0.00001 0.00063 0.00159 -0.00043 152 4ZZ -0.00002 0.00002 -0.00004 0.00008 0.00012 153 4XY -0.00003 0.00001 0.00036 0.00069 -0.00038 154 4XZ -0.00001 -0.00004 -0.00022 -0.00119 0.00003 155 4YZ -0.00001 0.00003 0.00038 0.00057 -0.00021 156 20 H 1S 0.00000 0.00018 0.00041 0.00366 0.00037 157 2S -0.00012 0.00031 0.00113 0.00550 0.00003 158 21 H 1S -0.00015 -0.00026 -0.00321 -0.01108 0.00165 159 2S -0.00051 -0.00047 -0.00781 -0.02543 0.00327 160 22 O 1S 0.00006 0.00003 -0.00084 -0.00168 0.00093 161 2S -0.00013 0.00002 0.00221 0.00459 -0.00183 162 2PX -0.00064 -0.00013 -0.00346 -0.01451 0.00017 163 2PY 0.00020 -0.00009 -0.00090 -0.00447 0.00170 164 2PZ -0.00038 -0.00034 -0.00468 -0.02098 0.00091 165 3S -0.00016 -0.00041 0.00626 0.01139 -0.00731 166 3PX -0.00058 -0.00025 -0.00396 -0.01388 -0.00048 167 3PY 0.00013 -0.00005 -0.00110 -0.00490 0.00153 168 3PZ -0.00046 -0.00017 -0.00449 -0.01877 0.00141 169 4XX 0.00004 0.00003 -0.00013 0.00012 0.00042 170 4YY 0.00001 0.00003 0.00009 0.00034 0.00010 171 4ZZ -0.00002 0.00004 0.00004 -0.00022 0.00013 172 4XY 0.00002 0.00001 0.00016 0.00071 -0.00007 173 4XZ 0.00001 -0.00001 -0.00004 -0.00016 0.00006 174 4YZ -0.00001 -0.00001 -0.00015 0.00001 0.00006 175 23 O 1S 0.00004 0.00009 0.00282 0.00487 -0.00258 176 2S 0.00001 -0.00023 -0.00546 -0.01002 0.00478 177 2PX -0.00019 -0.00050 -0.01672 -0.04162 0.01275 178 2PY 0.00045 0.00027 -0.00082 -0.00279 0.00189 179 2PZ -0.00013 -0.00117 -0.00972 -0.02838 0.00315 180 3S -0.00008 -0.00005 -0.02004 -0.02790 0.01925 181 3PX -0.00015 -0.00031 -0.01460 -0.03392 0.01151 182 3PY 0.00037 0.00016 -0.00185 -0.00265 0.00251 183 3PZ -0.00011 -0.00101 -0.00719 -0.02418 0.00139 184 4XX 0.00002 -0.00002 0.00151 0.00237 -0.00134 185 4YY 0.00002 -0.00002 0.00015 0.00023 -0.00040 186 4ZZ -0.00003 -0.00001 0.00007 -0.00001 -0.00038 187 4XY -0.00001 -0.00002 -0.00072 -0.00189 0.00065 188 4XZ -0.00002 0.00002 0.00045 0.00068 -0.00033 189 4YZ 0.00000 -0.00003 0.00006 -0.00009 -0.00017 121 122 123 124 125 121 2S 0.17241 122 16 C 1S 0.00827 2.05093 123 2S -0.01896 -0.05356 0.30675 124 2PX 0.02007 -0.00216 0.00247 0.39946 125 2PY 0.05420 -0.00197 0.00049 0.00273 0.38112 126 2PZ 0.03579 0.00106 -0.00015 0.00826 -0.00399 127 3S -0.01039 -0.18822 0.28344 -0.02740 -0.00449 128 3PX 0.00786 0.00084 0.00408 0.18488 0.00135 129 3PY 0.02234 0.00045 0.00297 0.00883 0.17478 130 3PZ 0.02287 0.00065 -0.00479 -0.00273 -0.00166 131 4XX 0.00396 -0.01716 -0.00165 0.01423 0.00838 132 4YY -0.00145 -0.01550 -0.00526 -0.00118 -0.01525 133 4ZZ -0.00102 -0.01720 -0.00155 -0.00941 0.01006 134 4XY 0.00260 -0.00095 0.00184 0.01373 0.00048 135 4XZ -0.00070 -0.00087 0.00221 0.01148 0.00052 136 4YZ 0.00746 0.00108 -0.00202 0.00121 -0.00054 137 17 H 1S 0.03289 -0.05287 0.10266 0.24468 0.08048 138 2S 0.04385 -0.00681 0.02188 0.21795 0.06587 139 18 H 1S -0.03300 -0.05232 0.10153 -0.05696 0.09049 140 2S -0.03951 -0.00563 0.02059 -0.05726 0.07750 141 19 C 1S 0.00001 -0.00054 0.00085 -0.00145 0.00079 142 2S 0.00066 0.00146 -0.00316 0.00494 -0.00162 143 2PX -0.00041 0.00150 -0.00258 0.00379 -0.00213 144 2PY 0.00585 0.00098 -0.00132 0.00601 -0.00249 145 2PZ -0.00251 -0.00051 0.00143 -0.00241 0.00040 146 3S -0.00051 0.00214 -0.00369 0.00726 -0.00447 147 3PX -0.00212 -0.00085 0.00243 -0.00253 -0.00088 148 3PY 0.00796 0.00014 -0.00061 0.00593 -0.00186 149 3PZ 0.00150 -0.00081 0.00134 -0.00148 0.00002 150 4XX 0.00096 -0.00030 0.00069 -0.00092 -0.00011 151 4YY -0.00048 0.00022 -0.00059 0.00082 0.00006 152 4ZZ -0.00048 -0.00011 0.00020 -0.00015 0.00007 153 4XY -0.00090 0.00013 0.00007 -0.00021 0.00007 154 4XZ 0.00060 -0.00006 0.00001 -0.00004 0.00004 155 4YZ -0.00118 0.00009 -0.00026 -0.00002 0.00008 156 20 H 1S -0.00304 0.00011 0.00010 0.00004 0.00019 157 2S -0.00685 -0.00052 0.00167 -0.00244 0.00261 158 21 H 1S 0.00413 -0.00114 0.00218 -0.00313 -0.00017 159 2S 0.00566 -0.00345 0.00717 -0.01062 0.00033 160 22 O 1S 0.00141 0.00044 -0.00157 0.00371 -0.00109 161 2S -0.00309 -0.00137 0.00300 -0.00679 0.00234 162 2PX -0.00322 -0.00296 0.01008 -0.01532 0.00093 163 2PY 0.00048 -0.00165 -0.00188 -0.00018 0.00206 164 2PZ -0.00475 0.00003 -0.00152 -0.00341 -0.00211 165 3S -0.00846 -0.00055 0.01056 -0.02855 0.00687 166 3PX -0.00270 -0.00206 0.00959 -0.01531 -0.00032 167 3PY 0.00017 -0.00172 -0.00105 0.00127 0.00053 168 3PZ -0.00447 -0.00059 -0.00081 -0.00060 -0.00217 169 4XX 0.00081 0.00012 -0.00090 0.00191 -0.00015 170 4YY 0.00013 -0.00010 -0.00042 0.00058 -0.00020 171 4ZZ -0.00029 -0.00034 -0.00011 0.00008 0.00015 172 4XY 0.00013 0.00009 -0.00065 0.00087 -0.00031 173 4XZ 0.00020 -0.00013 -0.00010 0.00037 -0.00003 174 4YZ 0.00020 -0.00005 0.00045 -0.00045 0.00006 175 23 O 1S -0.00236 0.00015 0.00042 -0.00037 0.00041 176 2S 0.00441 -0.00020 -0.00070 0.00066 -0.00025 177 2PX 0.02355 -0.00393 0.00729 -0.00858 -0.00459 178 2PY 0.00791 -0.00083 -0.00074 -0.00008 -0.00242 179 2PZ 0.02459 -0.00361 0.00760 -0.00808 -0.00167 180 3S 0.01852 -0.00062 -0.00499 0.00697 -0.00506 181 3PX 0.01923 -0.00366 0.00588 -0.00780 -0.00547 182 3PY 0.00760 -0.00033 -0.00159 0.00074 -0.00191 183 3PZ 0.01707 -0.00369 0.00831 -0.00906 -0.00125 184 4XX -0.00120 0.00027 -0.00037 0.00026 0.00051 185 4YY 0.00027 0.00008 0.00010 -0.00004 0.00005 186 4ZZ -0.00064 -0.00004 0.00041 -0.00041 0.00037 187 4XY 0.00086 -0.00015 0.00024 -0.00029 -0.00001 188 4XZ -0.00069 0.00001 0.00003 0.00002 0.00013 189 4YZ 0.00077 0.00000 0.00006 0.00011 0.00004 126 127 128 129 130 126 2PZ 0.40015 127 3S 0.02951 0.31662 128 3PX -0.00022 -0.01343 0.08895 129 3PY -0.00087 -0.00454 0.00399 0.08740 130 3PZ 0.17902 0.01442 -0.00470 -0.00054 0.08364 131 4XX 0.01103 0.00061 0.00654 0.00339 0.00441 132 4YY 0.00027 -0.00513 -0.00060 -0.00599 0.00025 133 4ZZ -0.01440 -0.00144 -0.00411 0.00421 -0.00603 134 4XY 0.00100 0.00145 0.00647 0.00089 0.00022 135 4XZ -0.00893 0.00055 0.00513 0.00077 -0.00403 136 4YZ 0.01458 -0.00172 0.00046 -0.00034 0.00672 137 17 H 1S 0.06957 0.08698 0.11387 0.04155 0.02496 138 2S 0.06415 0.00976 0.09997 0.03170 0.02283 139 18 H 1S -0.24608 0.07881 -0.02310 0.04113 -0.11025 140 2S -0.22659 -0.00345 -0.02448 0.03436 -0.09886 141 19 C 1S 0.00008 0.00408 -0.00122 0.00091 0.00032 142 2S -0.00042 -0.01164 0.00217 -0.00357 -0.00058 143 2PX 0.00052 -0.01698 0.00153 -0.00551 -0.00192 144 2PY 0.00262 -0.00750 0.00584 -0.00294 0.00001 145 2PZ -0.00198 0.00015 -0.00060 0.00067 -0.00484 146 3S -0.00090 -0.01289 0.00265 -0.00542 -0.00071 147 3PX 0.00503 0.00460 -0.00042 0.00044 0.00326 148 3PY 0.00317 0.00562 0.00172 -0.00378 0.00148 149 3PZ 0.00104 0.00581 0.00012 0.00114 0.00192 150 4XX 0.00026 0.00219 0.00008 0.00032 0.00111 151 4YY -0.00003 -0.00108 -0.00010 -0.00016 -0.00035 152 4ZZ -0.00029 -0.00025 0.00010 0.00011 -0.00077 153 4XY -0.00022 -0.00194 0.00061 0.00048 0.00010 154 4XZ 0.00048 0.00198 -0.00010 0.00035 0.00125 155 4YZ 0.00009 0.00025 -0.00042 0.00011 0.00107 156 20 H 1S -0.00255 -0.00595 0.00051 -0.00054 -0.00588 157 2S -0.00161 -0.00473 -0.00072 0.00161 -0.00809 158 21 H 1S 0.00208 0.01396 -0.00034 0.00268 0.00685 159 2S 0.00672 0.03206 -0.00214 0.00669 0.01309 160 22 O 1S 0.00111 -0.00155 0.00042 -0.00367 -0.00071 161 2S -0.00124 -0.00300 0.00191 0.00817 0.00097 162 2PX -0.00048 0.01345 0.00446 0.01166 0.01573 163 2PY 0.00205 0.03549 -0.01304 0.00112 0.00289 164 2PZ 0.00841 0.03278 -0.00616 0.00409 0.03342 165 3S -0.01185 0.01109 -0.01174 0.01352 -0.00007 166 3PX -0.00167 0.01577 -0.00005 0.00814 0.01214 167 3PY 0.00238 0.02545 -0.00761 0.00040 0.00169 168 3PZ 0.00828 0.02362 -0.00191 0.00476 0.02473 169 4XX 0.00081 -0.00072 0.00083 -0.00053 0.00058 170 4YY 0.00036 -0.00274 0.00091 -0.00032 -0.00001 171 4ZZ 0.00070 -0.00033 0.00005 0.00009 -0.00031 172 4XY 0.00007 -0.00088 -0.00015 -0.00069 -0.00047 173 4XZ 0.00006 0.00093 -0.00011 -0.00013 -0.00010 174 4YZ -0.00042 -0.00078 0.00027 0.00010 -0.00133 175 23 O 1S -0.00059 -0.00489 0.00124 0.00170 -0.00039 176 2S 0.00108 0.01225 -0.00373 -0.00436 0.00091 177 2PX 0.00520 0.03592 -0.00296 -0.00522 0.00687 178 2PY 0.00214 0.01185 -0.00708 -0.00815 0.00425 179 2PZ 0.00525 0.03076 0.00084 0.00402 0.00184 180 3S 0.00339 0.01358 -0.00142 -0.00753 0.00147 181 3PX 0.00518 0.02875 -0.00213 -0.00357 0.00617 182 3PY 0.00124 0.00689 -0.00480 -0.00664 0.00280 183 3PZ 0.00448 0.03050 -0.00031 0.00307 0.00230 184 4XX -0.00048 -0.00159 -0.00004 0.00025 -0.00035 185 4YY -0.00014 0.00021 -0.00025 -0.00046 0.00005 186 4ZZ 0.00005 0.00074 0.00005 0.00043 0.00006 187 4XY 0.00011 0.00152 -0.00010 -0.00002 0.00013 188 4XZ 0.00009 -0.00053 0.00008 0.00030 0.00008 189 4YZ 0.00009 0.00006 0.00024 0.00008 -0.00010 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 0.01312 -0.00578 -0.00705 0.00990 0.00626 138 2S 0.01314 -0.00444 -0.00741 0.00889 0.00503 139 18 H 1S -0.00783 -0.00511 0.01314 -0.00170 0.00470 140 2S -0.00873 -0.00337 0.01364 -0.00232 0.00364 141 19 C 1S -0.00031 0.00000 0.00011 0.00001 -0.00012 142 2S 0.00073 -0.00023 -0.00036 0.00000 0.00023 143 2PX 0.00097 -0.00021 -0.00065 0.00000 0.00023 144 2PY 0.00137 -0.00013 -0.00087 0.00032 0.00014 145 2PZ -0.00043 0.00010 0.00016 -0.00004 -0.00011 146 3S 0.00106 -0.00024 -0.00076 -0.00002 0.00033 147 3PX 0.00011 0.00020 -0.00032 -0.00003 -0.00014 148 3PY 0.00128 -0.00032 -0.00110 0.00037 0.00001 149 3PZ -0.00064 0.00019 0.00051 0.00001 -0.00010 150 4XX -0.00020 0.00009 0.00017 0.00000 -0.00003 151 4YY 0.00015 -0.00006 -0.00011 0.00001 0.00003 152 4ZZ -0.00003 0.00001 -0.00001 -0.00001 -0.00002 153 4XY -0.00004 0.00004 0.00009 -0.00002 0.00003 154 4XZ -0.00006 0.00001 0.00008 0.00001 -0.00001 155 4YZ -0.00010 0.00003 0.00009 0.00000 0.00001 156 20 H 1S 0.00010 -0.00005 -0.00019 -0.00003 0.00000 157 2S 0.00038 -0.00008 -0.00058 -0.00004 -0.00012 158 21 H 1S -0.00083 0.00030 0.00070 0.00000 -0.00015 159 2S -0.00196 0.00080 0.00139 -0.00004 -0.00051 160 22 O 1S 0.00051 -0.00008 -0.00048 0.00014 0.00004 161 2S -0.00101 0.00029 0.00113 -0.00024 0.00001 162 2PX -0.00387 0.00161 0.00363 -0.00018 -0.00019 163 2PY -0.00036 -0.00047 -0.00057 0.00002 -0.00045 164 2PZ -0.00241 0.00108 0.00235 0.00008 -0.00013 165 3S -0.00312 0.00022 0.00269 -0.00112 -0.00009 166 3PX -0.00320 0.00123 0.00273 -0.00027 -0.00016 167 3PY -0.00004 -0.00027 -0.00060 0.00008 -0.00037 168 3PZ -0.00227 0.00116 0.00196 0.00018 -0.00011 169 4XX 0.00032 -0.00008 -0.00019 0.00006 0.00002 170 4YY 0.00003 0.00004 0.00003 0.00001 0.00002 171 4ZZ -0.00004 0.00002 -0.00001 0.00001 -0.00003 172 4XY 0.00017 -0.00006 -0.00016 0.00001 0.00001 173 4XZ 0.00010 -0.00002 -0.00010 0.00001 -0.00002 174 4YZ 0.00000 0.00001 -0.00003 -0.00002 0.00000 175 23 O 1S -0.00012 0.00003 0.00011 -0.00017 0.00006 176 2S 0.00034 -0.00012 -0.00034 0.00034 -0.00013 177 2PX -0.00105 0.00047 0.00047 0.00025 -0.00064 178 2PY 0.00003 -0.00019 -0.00049 0.00005 -0.00020 179 2PZ -0.00118 0.00025 0.00073 -0.00016 -0.00038 180 3S 0.00070 -0.00016 -0.00058 0.00126 -0.00016 181 3PX -0.00108 0.00051 0.00048 0.00023 -0.00058 182 3PY 0.00013 -0.00027 -0.00030 0.00013 -0.00013 183 3PZ -0.00099 0.00025 0.00052 -0.00030 -0.00046 184 4XX 0.00000 -0.00003 0.00005 -0.00004 0.00004 185 4YY 0.00003 -0.00003 -0.00003 -0.00002 0.00001 186 4ZZ 0.00003 0.00000 -0.00004 -0.00003 -0.00002 187 4XY -0.00007 0.00004 0.00004 0.00002 -0.00002 188 4XZ -0.00001 0.00001 0.00001 -0.00001 0.00001 189 4YZ 0.00005 -0.00003 -0.00001 -0.00001 0.00001 136 137 138 139 140 136 4YZ 0.00095 137 17 H 1S 0.00221 0.21519 138 2S 0.00252 0.17214 0.15964 139 18 H 1S -0.01047 -0.02461 -0.05110 0.21677 140 2S -0.00946 -0.05553 -0.06291 0.17930 0.17240 141 19 C 1S 0.00000 -0.00085 -0.00217 0.00065 0.00001 142 2S -0.00009 0.00271 0.00712 -0.00191 0.00067 143 2PX -0.00020 0.00322 0.00980 -0.00270 -0.00041 144 2PY 0.00001 0.00622 0.00907 -0.00507 -0.00585 145 2PZ -0.00009 -0.00156 -0.00118 0.00138 -0.00251 146 3S -0.00014 0.00386 0.00946 -0.00317 -0.00050 147 3PX -0.00003 -0.00003 -0.00266 -0.00186 -0.00212 148 3PY 0.00000 0.00695 0.01008 -0.00537 -0.00795 149 3PZ 0.00010 -0.00187 -0.00586 0.00104 0.00150 150 4XX 0.00004 -0.00081 -0.00244 0.00052 0.00096 151 4YY -0.00001 0.00063 0.00159 -0.00043 -0.00048 152 4ZZ -0.00002 -0.00004 0.00008 0.00012 -0.00048 153 4XY 0.00001 -0.00036 -0.00069 0.00038 0.00090 154 4XZ 0.00004 -0.00022 -0.00119 0.00003 0.00060 155 4YZ 0.00003 -0.00038 -0.00057 0.00021 0.00118 156 20 H 1S -0.00018 0.00041 0.00366 0.00038 -0.00304 157 2S -0.00031 0.00113 0.00550 0.00003 -0.00685 158 21 H 1S 0.00026 -0.00322 -0.01108 0.00165 0.00413 159 2S 0.00047 -0.00781 -0.02543 0.00327 0.00565 160 22 O 1S -0.00009 0.00282 0.00487 -0.00258 -0.00236 161 2S 0.00023 -0.00546 -0.01002 0.00478 0.00441 162 2PX 0.00050 -0.01672 -0.04162 0.01275 0.02355 163 2PY 0.00027 0.00082 0.00279 -0.00189 -0.00792 164 2PZ 0.00117 -0.00972 -0.02838 0.00315 0.02458 165 3S 0.00005 -0.02005 -0.02791 0.01924 0.01852 166 3PX 0.00031 -0.01460 -0.03392 0.01151 0.01922 167 3PY 0.00016 0.00186 0.00266 -0.00251 -0.00760 168 3PZ 0.00101 -0.00719 -0.02417 0.00139 0.01707 169 4XX 0.00002 0.00151 0.00237 -0.00134 -0.00120 170 4YY 0.00002 0.00015 0.00023 -0.00040 0.00027 171 4ZZ 0.00001 0.00007 -0.00001 -0.00038 -0.00064 172 4XY -0.00002 0.00072 0.00189 -0.00065 -0.00086 173 4XZ -0.00002 0.00045 0.00068 -0.00033 -0.00069 174 4YZ -0.00003 -0.00006 0.00009 0.00017 -0.00077 175 23 O 1S -0.00003 -0.00084 -0.00168 0.00093 0.00141 176 2S -0.00002 0.00221 0.00459 -0.00183 -0.00309 177 2PX 0.00013 -0.00346 -0.01451 0.00017 -0.00321 178 2PY -0.00009 0.00090 0.00448 -0.00170 -0.00048 179 2PZ 0.00034 -0.00468 -0.02098 0.00091 -0.00475 180 3S 0.00041 0.00626 0.01139 -0.00731 -0.00845 181 3PX 0.00025 -0.00396 -0.01388 -0.00048 -0.00270 182 3PY -0.00005 0.00110 0.00490 -0.00153 -0.00017 183 3PZ 0.00017 -0.00449 -0.01877 0.00141 -0.00447 184 4XX -0.00003 -0.00013 0.00012 0.00042 0.00081 185 4YY -0.00003 0.00009 0.00034 0.00010 0.00013 186 4ZZ -0.00004 0.00004 -0.00022 0.00013 -0.00029 187 4XY 0.00001 -0.00016 -0.00071 0.00007 -0.00013 188 4XZ 0.00001 -0.00004 -0.00016 0.00006 0.00020 189 4YZ -0.00001 0.00015 -0.00001 -0.00006 -0.00020 141 142 143 144 145 141 19 C 1S 2.04988 142 2S -0.06565 0.34507 143 2PX 0.01935 -0.03141 0.38992 144 2PY 0.00000 0.00000 0.00000 0.29478 145 2PZ -0.00691 0.01464 0.02504 -0.00001 0.46072 146 3S -0.14933 0.26010 -0.06913 0.00001 0.01023 147 3PX 0.01725 -0.03492 0.12989 0.00001 -0.00345 148 3PY 0.00000 0.00000 0.00001 0.07132 -0.00001 149 3PZ -0.00162 0.00465 0.00310 -0.00001 0.16103 150 4XX -0.01697 -0.00181 -0.00430 0.00000 -0.01505 151 4YY -0.01319 -0.01006 0.02120 0.00000 -0.00792 152 4ZZ -0.01826 0.00097 -0.01464 0.00000 0.02224 153 4XY 0.00000 0.00000 0.00000 0.02764 0.00000 154 4XZ -0.00017 -0.00018 -0.01750 0.00000 -0.01528 155 4YZ 0.00000 0.00000 0.00000 -0.01018 0.00000 156 20 H 1S -0.06049 0.12724 -0.04993 -0.00002 0.27569 157 2S -0.01310 0.03866 -0.02095 -0.00002 0.22750 158 21 H 1S -0.05869 0.11885 -0.21466 0.00001 -0.17355 159 2S -0.00827 0.02349 -0.17720 0.00001 -0.16448 160 22 O 1S 0.00368 -0.00203 -0.02027 -0.02801 0.00807 161 2S -0.00672 0.00297 0.04948 0.06706 -0.01880 162 2PX 0.03470 -0.07270 -0.09686 -0.17471 0.03593 163 2PY 0.05992 -0.13211 -0.18917 -0.22064 0.06963 164 2PZ -0.01055 0.01807 0.03499 0.06338 -0.01037 165 3S 0.01957 -0.05250 0.03485 0.03409 -0.01699 166 3PX 0.01125 -0.02665 -0.05638 -0.07986 0.00577 167 3PY 0.03577 -0.07755 -0.11134 -0.13356 0.03805 168 3PZ -0.00085 -0.00023 0.00519 0.02262 -0.02126 169 4XX -0.00075 0.00110 -0.00914 -0.00066 -0.00076 170 4YY -0.00707 0.01324 0.01503 0.01036 -0.00494 171 4ZZ 0.00146 -0.00268 -0.00327 -0.00276 0.00639 172 4XY -0.00478 0.00902 0.00117 0.00632 -0.00327 173 4XZ 0.00072 -0.00063 0.00111 0.00043 -0.00699 174 4YZ 0.00109 -0.00218 -0.00149 0.00046 -0.00679 175 23 O 1S 0.00368 -0.00203 -0.02027 0.02801 0.00807 176 2S -0.00672 0.00297 0.04949 -0.06706 -0.01881 177 2PX 0.03470 -0.07271 -0.09688 0.17471 0.03596 178 2PY -0.05992 0.13212 0.18918 -0.22060 -0.06966 179 2PZ -0.01056 0.01809 0.03502 -0.06341 -0.01038 180 3S 0.01957 -0.05251 0.03486 -0.03409 -0.01699 181 3PX 0.01125 -0.02666 -0.05639 0.07986 0.00578 182 3PY -0.03577 0.07755 0.11134 -0.13354 -0.03807 183 3PZ -0.00085 -0.00022 0.00521 -0.02264 -0.02127 184 4XX -0.00075 0.00110 -0.00914 0.00066 -0.00076 185 4YY -0.00707 0.01324 0.01503 -0.01035 -0.00495 186 4ZZ 0.00146 -0.00268 -0.00327 0.00276 0.00639 187 4XY 0.00478 -0.00902 -0.00117 0.00632 0.00327 188 4XZ 0.00072 -0.00063 0.00111 -0.00043 -0.00699 189 4YZ -0.00109 0.00218 0.00149 0.00046 0.00678 146 147 148 149 150 146 3S 0.23162 147 3PX -0.03445 0.05548 148 3PY 0.00000 0.00000 0.02776 149 3PZ -0.00044 0.00132 0.00000 0.06559 150 4XX 0.00000 0.00077 0.00000 -0.00236 0.00243 151 4YY -0.01252 0.00632 0.00000 -0.00359 -0.00114 152 4ZZ 0.00474 -0.00611 0.00000 0.00601 -0.00063 153 4XY 0.00000 0.00000 0.00411 0.00000 0.00000 154 4XZ 0.00242 -0.00337 0.00000 -0.00255 0.00114 155 4YZ 0.00000 0.00000 -0.00225 0.00000 0.00000 156 20 H 1S 0.10522 -0.03672 -0.00001 0.08871 -0.01010 157 2S 0.03140 -0.02455 -0.00001 0.06330 -0.01137 158 21 H 1S 0.11411 -0.06668 0.00000 -0.04680 0.01189 159 2S 0.03153 -0.03659 0.00000 -0.02964 0.01582 160 22 O 1S 0.02965 0.00241 -0.00259 -0.00277 0.00099 161 2S -0.07504 -0.00617 0.00242 0.00519 -0.00186 162 2PX -0.04357 -0.01033 -0.07793 0.04616 0.02081 163 2PY -0.09851 -0.06250 -0.01596 0.02574 -0.00948 164 2PZ 0.00491 0.04482 0.01982 0.04520 0.01054 165 3S -0.13434 -0.01247 -0.00765 0.01191 -0.00485 166 3PX -0.01208 -0.00013 -0.04104 0.02741 0.01459 167 3PY -0.05909 -0.03572 -0.00586 0.01361 -0.00613 168 3PZ -0.00685 0.02735 0.00586 0.02750 0.00906 169 4XX 0.00253 -0.00327 0.00023 0.00008 0.00018 170 4YY 0.00996 0.00460 0.00088 -0.00198 0.00064 171 4ZZ -0.00061 -0.00084 -0.00006 0.00090 -0.00056 172 4XY 0.00667 -0.00074 0.00320 -0.00251 -0.00093 173 4XZ 0.00039 0.00116 0.00090 -0.00266 0.00004 174 4YZ -0.00166 -0.00140 -0.00068 -0.00418 0.00001 175 23 O 1S 0.02965 0.00241 0.00259 -0.00277 0.00099 176 2S -0.07504 -0.00617 -0.00242 0.00519 -0.00186 177 2PX -0.04356 -0.01034 0.07792 0.04616 0.02081 178 2PY 0.09851 0.06249 -0.01594 -0.02575 0.00948 179 2PZ 0.00492 0.04482 -0.01982 0.04518 0.01054 180 3S -0.13434 -0.01247 0.00764 0.01191 -0.00485 181 3PX -0.01208 -0.00013 0.04104 0.02741 0.01459 182 3PY 0.05908 0.03572 -0.00585 -0.01361 0.00613 183 3PZ -0.00684 0.02735 -0.00586 0.02749 0.00906 184 4XX 0.00253 -0.00327 -0.00023 0.00008 0.00018 185 4YY 0.00995 0.00460 -0.00088 -0.00199 0.00064 186 4ZZ -0.00061 -0.00084 0.00006 0.00090 -0.00056 187 4XY -0.00667 0.00074 0.00320 0.00251 0.00093 188 4XZ 0.00039 0.00116 -0.00090 -0.00266 0.00004 189 4YZ 0.00167 0.00140 -0.00068 0.00418 -0.00001 151 152 153 154 155 151 4YY 0.00355 152 4ZZ -0.00161 0.00259 153 4XY 0.00000 0.00000 0.00351 154 4XZ -0.00048 -0.00084 0.00000 0.00234 155 4YZ 0.00000 0.00000 -0.00055 0.00000 0.00183 156 20 H 1S -0.01175 0.01845 0.00000 -0.00997 0.00000 157 2S -0.00629 0.01677 0.00000 -0.01244 0.00000 158 21 H 1S -0.01320 -0.00198 0.00000 0.01732 0.00000 159 2S -0.01024 -0.00600 0.00000 0.01984 0.00000 160 22 O 1S -0.00619 0.00363 -0.00596 0.00064 0.00161 161 2S 0.01488 -0.00782 0.01406 -0.00192 -0.00409 162 2PX -0.02163 0.00450 -0.00416 0.00781 0.01289 163 2PY 0.00439 0.00733 -0.02790 0.00848 0.00887 164 2PZ 0.00454 -0.01650 0.01232 0.01795 0.02081 165 3S 0.02278 -0.01117 0.01300 0.00159 -0.00066 166 3PX -0.01356 0.00074 0.00047 0.00694 0.00860 167 3PY 0.00339 0.00409 -0.01782 0.00506 0.00511 168 3PZ 0.00147 -0.01070 0.00717 0.01304 0.01492 169 4XX -0.00055 0.00023 -0.00004 0.00057 0.00022 170 4YY -0.00033 -0.00056 0.00123 -0.00071 -0.00036 171 4ZZ -0.00034 0.00092 -0.00065 -0.00050 -0.00039 172 4XY 0.00083 -0.00020 0.00007 -0.00009 -0.00046 173 4XZ 0.00034 -0.00049 -0.00026 0.00035 -0.00001 174 4YZ -0.00022 0.00038 -0.00008 -0.00059 -0.00096 175 23 O 1S -0.00619 0.00363 0.00596 0.00064 -0.00162 176 2S 0.01488 -0.00782 -0.01406 -0.00193 0.00409 177 2PX -0.02163 0.00450 0.00416 0.00781 -0.01289 178 2PY -0.00440 -0.00733 -0.02790 -0.00848 0.00887 179 2PZ 0.00455 -0.01651 -0.01233 0.01794 -0.02081 180 3S 0.02277 -0.01118 -0.01300 0.00159 0.00067 181 3PX -0.01356 0.00074 -0.00047 0.00694 -0.00860 182 3PY -0.00340 -0.00408 -0.01782 -0.00507 0.00511 183 3PZ 0.00147 -0.01071 -0.00718 0.01303 -0.01492 184 4XX -0.00055 0.00023 0.00004 0.00057 -0.00022 185 4YY -0.00033 -0.00056 -0.00123 -0.00071 0.00036 186 4ZZ -0.00034 0.00092 0.00065 -0.00050 0.00038 187 4XY -0.00083 0.00020 0.00007 0.00009 -0.00046 188 4XZ 0.00034 -0.00049 0.00026 0.00035 0.00001 189 4YZ 0.00022 -0.00038 -0.00008 0.00059 -0.00096 156 157 158 159 160 156 20 H 1S 0.22384 157 2S 0.16996 0.15548 158 21 H 1S -0.04284 -0.07926 0.22403 159 2S -0.08780 -0.11044 0.19017 0.21156 160 22 O 1S 0.01123 0.00725 0.00801 0.00100 2.07561 161 2S -0.02517 -0.01491 -0.02061 -0.00591 -0.17780 162 2PX -0.00185 -0.02331 0.06403 0.12383 0.00636 163 2PY 0.01430 0.03435 0.01287 0.03427 -0.03934 164 2PZ -0.06397 -0.11727 0.05215 0.13125 -0.01473 165 3S -0.05213 -0.03215 -0.03252 0.00353 -0.24635 166 3PX -0.01063 -0.03140 0.05656 0.09828 0.00455 167 3PY 0.00658 0.02009 0.00786 0.02122 -0.02576 168 3PZ -0.05254 -0.08476 0.04855 0.10794 -0.01066 169 4XX 0.00087 -0.00049 0.00535 0.00406 -0.01619 170 4YY 0.00015 -0.00212 -0.00056 -0.00324 -0.01262 171 4ZZ 0.00490 0.00625 -0.00300 -0.00390 -0.01277 172 4XY 0.00129 0.00065 0.00115 -0.00318 -0.00166 173 4XZ -0.00491 -0.00411 0.00171 0.00187 0.00340 174 4YZ -0.00201 0.00132 0.00049 -0.00198 0.00109 175 23 O 1S 0.01123 0.00725 0.00801 0.00100 0.00077 176 2S -0.02517 -0.01491 -0.02061 -0.00591 -0.00160 177 2PX -0.00185 -0.02330 0.06404 0.12383 0.00910 178 2PY -0.01429 -0.03433 -0.01288 -0.03428 0.01112 179 2PZ -0.06398 -0.11728 0.05215 0.13124 -0.00310 180 3S -0.05214 -0.03215 -0.03252 0.00354 -0.01102 181 3PX -0.01063 -0.03140 0.05656 0.09829 0.01177 182 3PY -0.00657 -0.02008 -0.00786 -0.02123 0.00498 183 3PZ -0.05255 -0.08475 0.04855 0.10793 -0.00397 184 4XX 0.00087 -0.00049 0.00535 0.00406 0.00000 185 4YY 0.00015 -0.00212 -0.00056 -0.00325 0.00031 186 4ZZ 0.00490 0.00625 -0.00300 -0.00390 -0.00004 187 4XY -0.00128 -0.00065 -0.00115 0.00318 0.00099 188 4XZ -0.00491 -0.00411 0.00171 0.00187 -0.00039 189 4YZ 0.00201 -0.00132 -0.00049 0.00198 -0.00056 161 162 163 164 165 161 2S 0.50274 162 2PX -0.01603 0.61892 163 2PY 0.07420 -0.05184 0.66748 164 2PZ 0.02195 0.12922 0.00024 0.74390 165 3S 0.59440 -0.01672 0.21223 0.11209 0.76069 166 3PX -0.01075 0.37210 -0.06149 0.14987 -0.01071 167 3PY 0.04951 -0.05984 0.42593 0.00054 0.13518 168 3PZ 0.01633 0.13510 0.00842 0.49386 0.07652 169 4XX -0.00080 0.00625 0.00495 0.00255 -0.00067 170 4YY -0.00841 0.00035 -0.04101 0.00096 -0.01783 171 4ZZ -0.00781 -0.00492 0.00627 -0.01860 -0.01080 172 4XY 0.00377 -0.02715 0.00461 -0.00501 0.00352 173 4XZ -0.00727 -0.00843 0.00122 0.00375 -0.00701 174 4YZ -0.00217 -0.00342 -0.00832 -0.02954 -0.00677 175 23 O 1S -0.00160 0.00910 -0.01112 -0.00310 -0.01102 176 2S 0.00452 -0.01812 0.02882 0.00330 0.02308 177 2PX -0.01812 0.00971 0.00655 0.01635 -0.07519 178 2PY -0.02882 -0.00655 0.13503 -0.00426 -0.06163 179 2PZ 0.00330 0.01635 0.00428 -0.01311 0.01888 180 3S 0.02308 -0.07517 0.06162 0.01892 0.06983 181 3PX -0.02562 0.02098 0.00494 0.01555 -0.06313 182 3PY -0.01321 -0.01229 0.10394 -0.00625 -0.03226 183 3PZ 0.00693 0.00999 0.00410 -0.01049 0.01406 184 4XX 0.00009 0.00255 0.00359 -0.00261 0.00030 185 4YY -0.00108 -0.00115 -0.00255 -0.00063 -0.00505 186 4ZZ 0.00051 0.00203 0.00080 -0.00135 0.00033 187 4XY -0.00234 0.00158 0.00246 0.00155 -0.00364 188 4XZ 0.00093 0.00036 -0.00261 0.00268 0.00163 189 4YZ 0.00137 0.00055 -0.00314 -0.00084 0.00165 166 167 168 169 170 166 3PX 0.23556 167 3PY -0.05352 0.27449 168 3PZ 0.12927 0.00435 0.33564 169 4XX 0.00335 0.00251 0.00185 0.00074 170 4YY 0.00225 -0.02579 -0.00021 -0.00028 0.00293 171 4ZZ -0.00471 0.00415 -0.01187 0.00002 -0.00029 172 4XY -0.01606 0.00408 -0.00536 -0.00009 -0.00013 173 4XZ -0.00438 0.00132 0.00179 -0.00011 0.00005 174 4YZ -0.00422 -0.00517 -0.01899 -0.00027 0.00043 175 23 O 1S 0.01177 -0.00498 -0.00397 0.00000 0.00031 176 2S -0.02562 0.01320 0.00693 0.00009 -0.00108 177 2PX 0.02097 0.01229 0.00999 0.00255 -0.00115 178 2PY -0.00494 0.10394 -0.00409 -0.00359 0.00255 179 2PZ 0.01554 0.00626 -0.01049 -0.00261 -0.00063 180 3S -0.06312 0.03226 0.01408 0.00030 -0.00505 181 3PX 0.02448 0.00922 0.01259 0.00108 -0.00019 182 3PY -0.00922 0.07743 -0.00647 -0.00177 0.00042 183 3PZ 0.01259 0.00648 -0.00572 -0.00182 -0.00089 184 4XX 0.00108 0.00177 -0.00182 0.00036 -0.00033 185 4YY -0.00019 -0.00042 -0.00090 -0.00033 0.00088 186 4ZZ 0.00127 0.00037 -0.00048 0.00001 -0.00023 187 4XY 0.00128 0.00200 0.00105 -0.00004 -0.00016 188 4XZ 0.00074 -0.00161 0.00200 -0.00003 0.00012 189 4YZ 0.00027 -0.00232 -0.00130 0.00004 0.00005 171 172 173 174 175 171 4ZZ 0.00115 172 4XY 0.00025 0.00154 173 4XZ -0.00011 0.00035 0.00055 174 4YZ 0.00061 -0.00006 -0.00011 0.00156 175 23 O 1S -0.00004 -0.00099 -0.00039 0.00056 2.07561 176 2S 0.00051 0.00234 0.00093 -0.00137 -0.17779 177 2PX 0.00203 -0.00158 0.00036 -0.00055 0.00636 178 2PY -0.00079 0.00245 0.00261 -0.00314 0.03934 179 2PZ -0.00135 -0.00155 0.00268 0.00084 -0.01473 180 3S 0.00033 0.00364 0.00163 -0.00165 -0.24634 181 3PX 0.00127 -0.00128 0.00074 -0.00027 0.00455 182 3PY -0.00037 0.00200 0.00161 -0.00232 0.02576 183 3PZ -0.00048 -0.00105 0.00200 0.00130 -0.01066 184 4XX 0.00001 0.00004 -0.00003 -0.00004 -0.01619 185 4YY -0.00023 0.00016 0.00012 -0.00005 -0.01262 186 4ZZ 0.00030 -0.00004 -0.00017 0.00001 -0.01277 187 4XY 0.00004 -0.00043 0.00001 0.00006 0.00166 188 4XZ -0.00017 -0.00001 0.00010 0.00001 0.00340 189 4YZ -0.00001 0.00006 -0.00001 -0.00017 -0.00109 176 177 178 179 180 176 2S 0.50274 177 2PX -0.01603 0.61893 178 2PY -0.07420 0.05182 0.66750 179 2PZ 0.02194 0.12922 -0.00024 0.74388 180 3S 0.59439 -0.01669 -0.21225 0.11207 0.76065 181 3PX -0.01075 0.37211 0.06147 0.14988 -0.01069 182 3PY -0.04952 0.05983 0.42594 -0.00054 -0.13519 183 3PZ 0.01633 0.13510 -0.00843 0.49384 0.07651 184 4XX -0.00080 0.00625 -0.00495 0.00255 -0.00067 185 4YY -0.00842 0.00035 0.04102 0.00096 -0.01783 186 4ZZ -0.00781 -0.00492 -0.00627 -0.01860 -0.01079 187 4XY -0.00377 0.02715 0.00461 0.00501 -0.00352 188 4XZ -0.00727 -0.00842 -0.00122 0.00375 -0.00701 189 4YZ 0.00217 0.00342 -0.00831 0.02954 0.00676 181 182 183 184 185 181 3PX 0.23556 182 3PY 0.05351 0.27449 183 3PZ 0.12928 -0.00436 0.33562 184 4XX 0.00334 -0.00252 0.00185 0.00074 185 4YY 0.00225 0.02579 -0.00022 -0.00028 0.00293 186 4ZZ -0.00471 -0.00415 -0.01187 0.00002 -0.00029 187 4XY 0.01606 0.00408 0.00536 0.00009 0.00013 188 4XZ -0.00438 -0.00132 0.00179 -0.00011 0.00005 189 4YZ 0.00422 -0.00516 0.01899 0.00027 -0.00043 186 187 188 189 186 4ZZ 0.00115 187 4XY -0.00025 0.00154 188 4XZ -0.00011 -0.00035 0.00055 189 4YZ -0.00061 -0.00006 0.00011 0.00156 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05261 2 2S -0.01388 0.33256 3 2PX 0.00000 0.00000 0.35370 4 2PY 0.00000 0.00000 0.00000 0.42805 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.37249 6 3S -0.03169 0.22153 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10356 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06761 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08662 10 4XX -0.00098 -0.00823 0.00000 0.00000 0.00000 11 4YY -0.00136 -0.00089 0.00000 0.00000 0.00000 12 4ZZ -0.00119 -0.00395 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 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00009 0.00003 -0.00002 0.00007 18 2PX 0.00000 0.00020 0.00187 0.00023 0.00123 19 2PY 0.00000 0.00001 0.00027 -0.00001 0.00012 20 2PZ 0.00000 0.00006 0.00077 0.00006 0.00032 21 3S 0.00005 -0.00009 -0.00022 -0.00008 0.00158 22 3PX 0.00000 0.00035 0.00670 0.00092 0.00586 23 3PY -0.00001 0.00032 0.00053 0.00001 0.00076 24 3PZ -0.00008 0.00091 0.00443 0.00082 0.00060 25 4XX 0.00000 0.00002 0.00007 0.00002 0.00005 26 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 29 4XZ 0.00000 0.00003 0.00011 0.00002 0.00002 30 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.00003 0.00006 -0.00004 -0.00007 37 3PX 0.00001 -0.00021 -0.00027 -0.00041 -0.00043 38 3PY 0.00000 -0.00001 0.00037 0.00007 0.00017 39 3PZ 0.00000 -0.00009 0.00001 -0.00034 0.00000 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 -0.00066 0.00000 -0.00298 0.00000 47 2S -0.00066 0.01406 0.00000 0.04391 0.00000 48 2PX 0.00000 0.00000 0.01689 0.00000 0.00000 49 2PY -0.00298 0.04390 0.00000 0.10306 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.01345 51 3S 0.00022 0.00850 0.00000 0.03420 0.00000 52 3PX 0.00000 0.00000 0.02495 0.00000 0.00000 53 3PY -0.00027 0.01059 0.00000 0.01765 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.02001 55 4XX 0.00000 -0.00058 0.00000 -0.00161 0.00000 56 4YY -0.00028 0.00372 0.00000 0.00305 0.00000 57 4ZZ 0.00000 -0.00072 0.00000 -0.00139 0.00000 58 4XY 0.00000 0.00000 0.00216 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 0.00225 61 5 H 1S -0.00228 0.03690 0.00793 0.03847 0.05132 62 2S -0.00156 0.01878 0.00288 0.02290 0.03190 63 6 H 1S 0.00000 -0.00021 -0.00002 -0.00048 0.00001 64 2S 0.00025 -0.00404 -0.00034 -0.00663 -0.00022 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 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 -0.00002 -0.00004 0.00000 -0.00004 70 3S 0.00000 -0.00003 0.00036 0.00000 0.00011 71 3PX 0.00002 -0.00059 -0.00051 0.00000 -0.00063 72 3PY 0.00000 0.00000 0.00000 0.00009 0.00000 73 3PZ 0.00002 -0.00062 -0.00031 0.00000 -0.00069 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 0.00001 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 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 0.00001 0.00003 0.00000 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 0.00000 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 -0.00001 0.00000 -0.00001 87 3S 0.00000 0.00000 -0.00010 -0.00008 -0.00011 88 3PX 0.00001 -0.00029 -0.00048 0.00014 -0.00123 89 3PY 0.00000 -0.00003 -0.00026 0.00002 -0.00039 90 3PZ 0.00001 -0.00023 -0.00085 0.00001 -0.00083 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 -0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00001 0.00000 0.00004 0.00000 101 12 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 102 2S 0.00001 -0.00014 -0.00057 -0.00047 -0.00021 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 -0.00001 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 -0.00005 -0.00069 0.00006 -0.00003 109 3PX 0.00000 0.00000 -0.00016 -0.00001 0.00000 110 3PY 0.00000 0.00001 0.00000 -0.00002 0.00001 111 3PZ 0.00000 0.00001 0.00003 0.00000 -0.00005 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 0.00001 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00002 0.00008 -0.00003 -0.00002 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 124 2PX 0.00000 -0.00002 -0.00009 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 -0.00057 -0.00076 -0.00002 -0.00003 128 3PX 0.00005 -0.00086 -0.00006 -0.00002 -0.00005 129 3PY 0.00000 0.00001 0.00006 -0.00012 0.00000 130 3PZ 0.00000 -0.00002 -0.00003 0.00000 -0.00015 131 4XX 0.00000 0.00000 0.00002 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 0.00011 0.00000 0.00001 139 18 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 140 2S 0.00000 -0.00009 -0.00046 0.00000 0.00016 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00017 -0.00052 -0.00020 0.00001 143 2PX 0.00000 -0.00050 -0.00057 -0.00023 -0.00040 144 2PY 0.00000 -0.00005 -0.00033 -0.00001 -0.00024 145 2PZ 0.00000 -0.00019 -0.00046 -0.00005 0.00001 146 3S 0.00010 -0.00108 -0.00375 -0.00142 -0.00004 147 3PX 0.00029 -0.00351 0.00031 -0.00101 -0.00346 148 3PY 0.00003 -0.00050 -0.00201 -0.00009 -0.00105 149 3PZ 0.00009 -0.00101 -0.00139 -0.00016 0.00004 150 4XX 0.00000 0.00003 0.00016 -0.00002 0.00008 151 4YY 0.00000 -0.00002 -0.00007 0.00000 -0.00003 152 4ZZ 0.00000 0.00002 0.00010 -0.00001 0.00001 153 4XY 0.00000 0.00001 0.00001 0.00000 0.00002 154 4XZ 0.00000 0.00002 0.00013 0.00001 0.00003 155 4YZ 0.00000 0.00000 0.00006 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00018 0.00049 0.00002 0.00017 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 -0.00004 0.00100 0.00005 -0.00012 160 22 O 1S 0.00000 -0.00007 -0.00042 -0.00007 -0.00030 161 2S -0.00002 0.00123 0.00793 0.00179 0.00540 162 2PX -0.00023 0.01163 0.01476 0.00636 0.01937 163 2PY -0.00005 0.00233 0.00492 -0.00073 0.00370 164 2PZ -0.00013 0.00563 0.02016 0.00360 0.00309 165 3S 0.00037 -0.00405 0.00779 -0.00266 0.00958 166 3PX -0.00205 0.02127 0.00872 0.00721 0.01956 167 3PY -0.00079 0.00710 0.00657 -0.00457 0.00651 168 3PZ -0.00126 0.01049 0.02145 0.00437 -0.00174 169 4XX -0.00006 0.00082 -0.00105 0.00079 0.00109 170 4YY -0.00001 0.00013 0.00047 0.00000 0.00044 171 4ZZ -0.00002 0.00024 0.00134 0.00049 -0.00045 172 4XY -0.00007 0.00081 0.00075 0.00022 0.00104 173 4XZ -0.00016 0.00148 0.00068 0.00040 0.00008 174 4YZ -0.00005 0.00045 0.00134 0.00014 0.00010 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00003 -0.00003 -0.00007 -0.00003 177 2PX 0.00000 -0.00004 0.00007 -0.00016 -0.00005 178 2PY 0.00000 -0.00017 -0.00008 -0.00034 -0.00005 179 2PZ 0.00000 0.00001 -0.00008 -0.00013 0.00003 180 3S -0.00001 -0.00010 -0.00115 0.00120 -0.00084 181 3PX 0.00003 -0.00090 0.00052 -0.00165 -0.00102 182 3PY 0.00012 -0.00335 -0.00153 -0.00361 -0.00042 183 3PZ -0.00001 0.00029 -0.00155 -0.00159 -0.00018 184 4XX 0.00000 0.00000 -0.00001 -0.00004 0.00002 185 4YY 0.00000 -0.00003 -0.00001 -0.00006 0.00001 186 4ZZ 0.00000 0.00000 0.00002 -0.00002 0.00000 187 4XY 0.00000 0.00002 0.00002 0.00012 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 189 4YZ 0.00000 0.00001 0.00001 0.00006 0.00000 6 7 8 9 10 6 3S 0.29974 7 3PX 0.00000 0.12472 8 3PY 0.00000 0.00000 0.05430 9 3PZ 0.00000 0.00000 0.00000 0.08174 10 4XX -0.00569 0.00000 0.00000 0.00000 0.00257 11 4YY -0.00013 0.00000 0.00000 0.00000 -0.00022 12 4ZZ -0.00315 0.00000 0.00000 0.00000 -0.00017 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 0.00014 0.00009 0.00000 0.00002 0.00000 17 2S -0.00004 -0.00126 -0.00033 0.00072 0.00003 18 2PX 0.00261 0.00615 0.00210 0.00580 0.00008 19 2PY 0.00095 0.00128 0.00017 0.00057 0.00002 20 2PZ -0.00004 0.00484 0.00095 0.00028 0.00007 21 3S 0.00281 -0.00116 -0.00008 0.00367 0.00050 22 3PX 0.00466 0.00920 0.00427 0.01035 0.00053 23 3PY 0.00185 0.00120 -0.00005 0.00122 0.00019 24 3PZ 0.00257 0.00994 0.00215 -0.00078 0.00046 25 4XX 0.00019 0.00050 0.00013 0.00022 0.00000 26 4YY -0.00014 -0.00024 0.00000 -0.00005 0.00000 27 4ZZ 0.00001 0.00010 -0.00004 -0.00002 0.00000 28 4XY 0.00002 0.00004 0.00000 0.00004 0.00000 29 4XZ 0.00013 0.00025 0.00005 0.00003 0.00000 30 4YZ 0.00000 0.00006 -0.00001 0.00000 0.00000 31 3 C 1S 0.00000 0.00001 -0.00001 0.00000 0.00000 32 2S -0.00024 -0.00037 -0.00005 -0.00029 0.00000 33 2PX -0.00001 -0.00015 0.00030 -0.00014 0.00000 34 2PY -0.00053 -0.00023 -0.00029 -0.00013 0.00000 35 2PZ 0.00006 -0.00034 0.00025 0.00002 0.00000 36 3S -0.00063 0.00011 -0.00066 -0.00047 0.00001 37 3PX -0.00028 -0.00120 0.00185 -0.00121 -0.00002 38 3PY -0.00030 0.00116 -0.00036 0.00043 0.00003 39 3PZ 0.00002 -0.00058 0.00013 -0.00008 0.00000 40 4XX 0.00000 0.00001 0.00000 0.00003 0.00000 41 4YY 0.00002 -0.00002 0.00003 -0.00001 0.00000 42 4ZZ 0.00000 0.00004 -0.00003 0.00001 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 44 4XZ 0.00001 0.00005 -0.00003 0.00001 0.00000 45 4YZ 0.00001 0.00001 0.00000 0.00000 0.00000 46 4 C 1S 0.00022 0.00000 -0.00027 0.00000 0.00000 47 2S 0.00850 0.00000 0.01059 0.00000 -0.00058 48 2PX 0.00000 0.02495 0.00000 0.00000 0.00000 49 2PY 0.03419 0.00000 0.01765 0.00000 -0.00162 50 2PZ 0.00000 0.00000 0.00000 0.02001 0.00000 51 3S -0.02066 0.00000 -0.00415 0.00000 -0.00086 52 3PX 0.00000 0.03516 0.00000 0.00000 0.00000 53 3PY -0.00417 0.00000 0.00160 0.00000 -0.00173 54 3PZ 0.00000 0.00000 0.00000 0.02759 0.00000 55 4XX -0.00086 0.00000 -0.00173 0.00000 0.00004 56 4YY 0.00373 0.00000 0.00134 0.00000 -0.00004 57 4ZZ -0.00221 0.00000 -0.00081 0.00000 0.00000 58 4XY 0.00000 0.00129 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 0.00098 0.00000 61 5 H 1S 0.05109 0.00330 0.01136 0.02349 -0.00138 62 2S 0.03020 -0.00079 0.00772 0.02377 -0.00261 63 6 H 1S -0.00438 -0.00015 -0.00396 0.00001 0.00000 64 2S -0.01600 -0.00044 -0.00968 0.00021 0.00021 65 7 C 1S 0.00001 0.00002 0.00000 0.00004 0.00000 66 2S 0.00008 -0.00065 0.00000 -0.00032 0.00000 67 2PX -0.00034 -0.00035 0.00000 -0.00045 0.00000 68 2PY 0.00000 0.00000 -0.00004 0.00000 0.00000 69 2PZ 0.00017 -0.00158 -0.00001 0.00009 0.00000 70 3S 0.00047 0.00174 0.00000 0.00066 -0.00004 71 3PX -0.00225 -0.00124 0.00000 -0.00274 0.00004 72 3PY 0.00000 0.00000 -0.00020 0.00000 0.00000 73 3PZ -0.00168 -0.00234 -0.00001 -0.00122 -0.00005 74 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 75 4YY -0.00002 -0.00003 0.00000 -0.00004 0.00000 76 4ZZ 0.00006 0.00014 0.00000 0.00012 0.00000 77 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 78 4XZ 0.00002 0.00005 0.00000 0.00010 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00001 0.00003 0.00001 -0.00004 0.00000 81 2S -0.00029 0.00045 0.00014 -0.00034 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00015 0.00000 -0.00010 -0.00019 0.00000 84 2PX -0.00017 -0.00053 0.00037 -0.00080 0.00000 85 2PY -0.00004 -0.00022 0.00003 -0.00008 0.00000 86 2PZ -0.00040 -0.00056 0.00002 -0.00077 0.00000 87 3S -0.00079 -0.00069 -0.00029 -0.00045 0.00000 88 3PX -0.00156 -0.00149 0.00180 -0.00467 -0.00001 89 3PY -0.00041 -0.00149 0.00008 -0.00119 -0.00001 90 3PZ -0.00183 -0.00410 0.00119 -0.00299 -0.00002 91 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 92 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00001 -0.00001 0.00001 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 0.00001 -0.00001 0.00000 0.00001 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 98 2S 0.00012 -0.00010 0.00017 0.00006 0.00000 99 11 H 1S 0.00001 0.00000 0.00003 0.00000 0.00000 100 2S 0.00040 0.00007 0.00037 0.00002 0.00000 101 12 H 1S -0.00045 -0.00066 0.00017 -0.00012 0.00000 102 2S -0.00292 -0.00300 0.00034 -0.00089 -0.00003 103 13 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 104 2S -0.00006 -0.00045 0.00004 -0.00001 0.00000 105 2PX -0.00015 -0.00059 -0.00006 -0.00002 0.00000 106 2PY -0.00004 -0.00004 -0.00001 -0.00001 0.00000 107 2PZ 0.00001 0.00003 0.00000 -0.00002 0.00000 108 3S -0.00107 -0.00499 0.00095 -0.00021 -0.00001 109 3PX -0.00024 -0.00060 -0.00019 -0.00001 0.00002 110 3PY -0.00032 0.00039 -0.00007 -0.00001 0.00000 111 3PZ 0.00008 0.00016 -0.00002 -0.00026 0.00000 112 4XX 0.00001 0.00003 0.00000 0.00000 0.00000 113 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 119 2S 0.00004 0.00029 0.00001 0.00002 0.00000 120 15 H 1S 0.00002 0.00001 -0.00003 0.00000 0.00000 121 2S 0.00031 0.00085 -0.00059 -0.00014 0.00000 122 16 C 1S 0.00001 0.00004 0.00000 0.00000 0.00000 123 2S -0.00039 -0.00054 -0.00001 -0.00004 0.00000 124 2PX -0.00103 -0.00093 -0.00007 -0.00012 0.00001 125 2PY 0.00001 -0.00001 -0.00005 0.00000 0.00000 126 2PZ -0.00005 -0.00001 0.00000 -0.00009 0.00000 127 3S -0.00287 -0.00326 -0.00007 -0.00021 0.00002 128 3PX -0.00332 0.00013 -0.00011 -0.00021 0.00011 129 3PY 0.00010 0.00014 -0.00044 0.00001 0.00000 130 3PZ -0.00013 -0.00007 0.00000 -0.00061 0.00001 131 4XX 0.00014 0.00044 0.00001 0.00003 0.00000 132 4YY -0.00001 -0.00009 0.00000 0.00000 0.00000 133 4ZZ -0.00003 -0.00011 0.00000 0.00000 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 0.00001 0.00003 0.00000 0.00000 0.00000 138 2S 0.00046 0.00124 0.00011 0.00012 0.00000 139 18 H 1S -0.00045 -0.00048 -0.00014 0.00009 0.00000 140 2S -0.00210 -0.00172 -0.00058 0.00049 -0.00004 141 19 C 1S 0.00007 0.00024 0.00007 -0.00002 0.00000 142 2S -0.00077 -0.00343 -0.00115 0.00097 0.00004 143 2PX -0.00349 -0.00246 -0.00025 -0.00079 0.00014 144 2PY 0.00049 -0.00178 -0.00087 -0.00083 0.00003 145 2PZ -0.00159 -0.00220 0.00017 0.00003 0.00005 146 3S 0.00114 -0.00718 -0.00271 0.00295 0.00005 147 3PX -0.00871 0.00157 0.00029 -0.00414 0.00006 148 3PY 0.00058 -0.00176 0.00005 -0.00046 -0.00002 149 3PZ -0.00128 -0.00325 -0.00026 -0.00045 0.00043 150 4XX -0.00025 0.00049 0.00008 0.00008 -0.00001 151 4YY -0.00017 -0.00061 0.00004 -0.00019 0.00000 152 4ZZ 0.00033 0.00059 -0.00007 0.00004 0.00000 153 4XY 0.00002 -0.00015 -0.00008 -0.00007 0.00000 154 4XZ 0.00006 0.00008 -0.00003 0.00001 0.00002 155 4YZ 0.00002 0.00010 -0.00002 0.00000 0.00001 156 20 H 1S 0.00021 0.00022 -0.00007 0.00011 0.00000 157 2S 0.00178 0.00190 -0.00023 0.00035 0.00004 158 21 H 1S -0.00005 0.00032 0.00003 0.00001 0.00000 159 2S -0.00222 0.00603 0.00084 -0.00068 -0.00023 160 22 O 1S 0.00133 0.00029 -0.00027 0.00044 -0.00004 161 2S -0.02021 -0.00428 0.00287 -0.00588 0.00111 162 2PX 0.00349 0.00051 0.00069 0.00347 -0.00088 163 2PY 0.00289 -0.00129 0.00461 0.00029 0.00079 164 2PZ 0.00684 0.00776 0.00155 -0.00120 0.00394 165 3S -0.06296 -0.01155 0.00244 -0.01076 0.00123 166 3PX 0.00095 -0.00193 -0.00011 0.00196 -0.00176 167 3PY 0.00839 -0.00310 0.01104 0.00114 0.00111 168 3PZ 0.01610 0.00886 0.00298 -0.00697 0.00637 169 4XX 0.00153 -0.00127 0.00052 0.00103 -0.00004 170 4YY 0.00058 -0.00036 -0.00023 0.00029 0.00008 171 4ZZ 0.00101 0.00207 0.00016 -0.00055 0.00009 172 4XY 0.00017 0.00001 0.00020 0.00006 -0.00006 173 4XZ 0.00042 0.00000 0.00004 0.00005 -0.00001 174 4YZ 0.00017 0.00020 0.00012 0.00001 0.00018 175 23 O 1S -0.00013 0.00000 -0.00014 -0.00001 0.00000 176 2S 0.00200 0.00009 0.00147 0.00034 0.00000 177 2PX -0.00074 0.00019 -0.00020 -0.00007 0.00000 178 2PY -0.00427 0.00105 -0.00423 0.00087 0.00000 179 2PZ 0.00027 -0.00124 -0.00151 -0.00029 0.00000 180 3S 0.01262 -0.00127 0.00962 -0.00039 -0.00004 181 3PX -0.00356 -0.00142 0.00009 -0.00098 -0.00006 182 3PY -0.01640 0.00199 -0.01059 0.00303 -0.00001 183 3PZ 0.00197 -0.00482 -0.00484 -0.00248 0.00005 184 4XX 0.00004 -0.00009 -0.00019 0.00016 0.00000 185 4YY -0.00062 0.00005 -0.00056 0.00015 0.00000 186 4ZZ -0.00011 0.00011 -0.00017 -0.00006 0.00000 187 4XY 0.00000 0.00001 0.00010 0.00000 0.00000 188 4XZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 189 4YZ -0.00001 0.00000 -0.00001 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00122 12 4ZZ -0.00012 0.00177 13 4XY 0.00000 0.00000 0.00157 14 4XZ 0.00000 0.00000 0.00000 0.00159 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00181 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00001 0.00003 0.00001 18 2PX -0.00001 -0.00002 0.00002 0.00011 0.00001 19 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 20 2PZ 0.00000 -0.00001 0.00001 0.00003 0.00000 21 3S -0.00008 -0.00023 -0.00001 0.00008 0.00002 22 3PX -0.00013 -0.00020 0.00005 0.00028 0.00007 23 3PY -0.00002 -0.00011 0.00004 0.00004 0.00000 24 3PZ -0.00009 -0.00011 0.00003 0.00003 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00001 0.00000 0.00000 0.00000 0.00001 37 3PX 0.00001 0.00001 0.00006 -0.00002 0.00006 38 3PY 0.00001 -0.00002 0.00002 0.00001 0.00001 39 3PZ 0.00000 0.00000 0.00004 0.00000 0.00001 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 -0.00028 0.00000 0.00000 0.00000 0.00000 47 2S 0.00372 -0.00072 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00216 0.00000 0.00000 49 2PY 0.00305 -0.00139 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00225 51 3S 0.00373 -0.00221 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00129 0.00000 0.00000 53 3PY 0.00134 -0.00081 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00098 55 4XX -0.00004 0.00000 0.00000 0.00000 0.00000 56 4YY -0.00006 -0.00004 0.00000 0.00000 0.00000 57 4ZZ -0.00004 0.00005 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00001 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 -0.00018 61 5 H 1S -0.00041 0.00209 0.00064 0.00044 0.00359 62 2S -0.00056 0.00337 0.00014 0.00008 0.00064 63 6 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 64 2S -0.00032 0.00033 0.00001 0.00001 0.00022 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 0.00001 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 70 3S 0.00000 0.00007 0.00000 0.00000 0.00000 71 3PX -0.00003 0.00008 0.00000 0.00008 0.00000 72 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00002 73 3PZ -0.00002 0.00014 0.00000 0.00008 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 0.00000 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 0.00000 0.00001 0.00000 -0.00001 0.00000 88 3PX 0.00000 0.00006 -0.00001 0.00000 -0.00001 89 3PY 0.00000 0.00001 0.00000 -0.00001 0.00000 90 3PZ -0.00001 0.00005 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 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00005 -0.00001 0.00000 0.00000 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 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 0.00000 0.00001 -0.00001 0.00000 0.00000 109 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 111 3PZ 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00001 0.00000 0.00001 0.00000 128 3PX 0.00001 -0.00002 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00000 0.00002 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00001 0.00001 0.00002 0.00001 0.00002 143 2PX -0.00003 0.00003 0.00007 0.00008 0.00005 144 2PY 0.00000 0.00001 0.00000 -0.00001 0.00000 145 2PZ -0.00001 0.00001 0.00002 0.00002 0.00001 146 3S -0.00010 0.00006 0.00006 -0.00004 0.00007 147 3PX -0.00021 0.00050 0.00013 0.00005 0.00004 148 3PY 0.00003 -0.00001 -0.00008 -0.00009 -0.00004 149 3PZ -0.00006 -0.00011 0.00001 0.00000 0.00000 150 4XX 0.00000 0.00001 0.00001 0.00002 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 0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 -0.00007 -0.00001 -0.00002 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00009 0.00002 0.00001 -0.00001 160 22 O 1S 0.00000 -0.00001 -0.00005 -0.00009 -0.00003 161 2S -0.00019 0.00021 0.00087 0.00166 0.00057 162 2PX -0.00052 0.00162 0.00035 0.00279 0.00102 163 2PY 0.00017 0.00032 0.00028 0.00123 0.00016 164 2PZ -0.00025 -0.00069 0.00138 0.00027 0.00003 165 3S -0.00005 0.00061 0.00101 0.00119 0.00077 166 3PX -0.00162 0.00391 -0.00001 0.00080 0.00057 167 3PY -0.00053 0.00066 0.00077 0.00085 0.00048 168 3PZ -0.00071 -0.00229 0.00089 -0.00001 0.00000 169 4XX -0.00001 0.00005 0.00002 0.00001 -0.00002 170 4YY -0.00004 0.00003 0.00002 0.00010 0.00001 171 4ZZ 0.00000 -0.00003 0.00002 -0.00002 -0.00001 172 4XY 0.00000 0.00004 0.00000 0.00011 -0.00003 173 4XZ -0.00003 0.00000 0.00003 0.00007 0.00000 174 4YZ 0.00000 -0.00003 -0.00002 0.00002 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 178 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 179 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 180 3S 0.00013 -0.00001 -0.00002 -0.00004 0.00002 181 3PX 0.00010 0.00010 0.00006 0.00000 0.00008 182 3PY 0.00038 -0.00004 0.00008 -0.00004 0.00013 183 3PZ 0.00007 -0.00003 0.00006 0.00000 -0.00001 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00001 0.00000 0.00001 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 0.39185 21 3S -0.03626 0.23450 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11483 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07562 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 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 52 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 53 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00026 54 3PZ 0.00000 -0.00029 -0.00014 -0.00013 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 0.00000 -0.00002 -0.00004 0.00000 -0.00005 62 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00194 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00001 0.00005 0.00004 0.00005 65 7 C 1S 0.00000 -0.00055 -0.00010 -0.00069 -0.00217 66 2S -0.00060 0.01175 0.00158 0.00980 0.03226 67 2PX -0.00008 0.00109 0.01558 -0.00035 0.01189 68 2PY -0.00064 0.00958 0.00035 -0.00036 0.02711 69 2PZ -0.00230 0.03309 0.00938 0.02654 0.03730 70 3S 0.00057 0.00549 0.00072 0.01081 0.01332 71 3PX 0.00019 -0.00087 0.02581 -0.00098 0.00536 72 3PY -0.00040 0.00362 -0.00025 0.00130 0.01498 73 3PZ -0.00061 0.01568 0.00447 0.00875 0.00074 74 4XX 0.00001 -0.00036 0.00004 -0.00019 -0.00062 75 4YY 0.00001 -0.00045 -0.00002 -0.00027 -0.00070 76 4ZZ -0.00012 0.00170 0.00041 0.00200 -0.00077 77 4XY -0.00001 0.00010 0.00035 0.00000 0.00029 78 4XZ -0.00002 0.00017 0.00110 0.00021 0.00021 79 4YZ -0.00014 0.00145 0.00028 -0.00003 0.00176 80 8 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 81 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00016 84 2PX 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 85 2PY 0.00000 -0.00030 0.00000 -0.00052 -0.00036 86 2PZ 0.00000 -0.00005 -0.00001 -0.00005 -0.00005 87 3S -0.00001 -0.00108 -0.00004 -0.00519 0.00148 88 3PX 0.00000 -0.00010 -0.00102 0.00000 0.00004 89 3PY 0.00010 -0.00226 -0.00028 -0.00558 0.00101 90 3PZ -0.00009 0.00033 -0.00020 0.00027 0.00049 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00002 0.00001 0.00006 0.00003 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 94 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00003 0.00001 0.00008 0.00003 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 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 0.00169 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 0.00006 0.00021 0.00010 0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00008 0.00000 0.00015 0.00016 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 0.00746 0.00781 0.02215 125 2PY -0.00019 0.00379 0.00741 -0.00061 0.00602 126 2PZ -0.00062 0.01221 0.01973 0.00704 0.00976 127 3S 0.00028 0.00640 0.00841 0.01038 0.01788 128 3PX -0.00067 0.01063 -0.00107 0.00493 0.01371 129 3PY -0.00022 0.00174 0.00521 0.00044 0.00355 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 -0.00018 -0.00038 -0.00001 -0.00009 138 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 139 18 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 140 2S 0.00018 -0.00271 0.00023 -0.00010 -0.00843 141 19 C 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 0.00002 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00005 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00001 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00007 -0.00041 0.00000 0.00000 166 3PX 0.00000 -0.00022 -0.00135 -0.00002 -0.00006 167 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 168 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 169 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.29356 22 3PX 0.00000 0.13457 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 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 48 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 49 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 50 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 51 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 52 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 53 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 54 3PZ -0.00048 -0.00121 0.00043 -0.00007 0.00003 55 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 56 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 58 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 59 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 60 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 61 5 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 62 2S -0.00506 -0.00782 -0.00004 -0.00548 -0.00003 63 6 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 64 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 65 7 C 1S -0.00073 0.00003 -0.00067 -0.00155 0.00001 66 2S 0.01369 -0.00012 0.00769 0.01811 -0.00053 67 2PX 0.00012 0.02858 -0.00075 0.00651 0.00006 68 2PY 0.00627 -0.00001 -0.00083 0.01221 -0.00020 69 2PZ 0.03439 0.00427 0.01066 0.00354 -0.00091 70 3S -0.01157 0.00067 0.00480 0.00210 -0.00040 71 3PX -0.00246 0.04680 -0.00117 0.00505 -0.00018 72 3PY 0.00205 -0.00111 0.00079 0.01102 -0.00046 73 3PZ 0.01607 0.00457 0.00413 0.00065 -0.00021 74 4XX -0.00084 -0.00011 -0.00027 -0.00018 0.00002 75 4YY -0.00065 -0.00014 -0.00054 -0.00048 -0.00001 76 4ZZ 0.00204 0.00051 0.00077 -0.00084 0.00001 77 4XY 0.00005 0.00034 0.00000 0.00009 0.00000 78 4XZ 0.00000 0.00069 0.00000 0.00003 0.00000 79 4YZ 0.00074 0.00003 0.00005 0.00010 -0.00005 80 8 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 81 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 82 9 C 1S 0.00005 0.00000 0.00007 0.00007 0.00000 83 2S -0.00115 -0.00001 -0.00138 -0.00140 0.00000 84 2PX -0.00026 -0.00115 -0.00035 -0.00034 0.00000 85 2PY -0.00152 -0.00027 0.00058 -0.00242 0.00000 86 2PZ -0.00166 -0.00016 -0.00015 -0.00021 0.00000 87 3S -0.00123 -0.00079 -0.00657 0.00329 -0.00007 88 3PX -0.00022 -0.00495 -0.00034 -0.00048 0.00000 89 3PY -0.00338 -0.00136 -0.00205 0.00197 -0.00017 90 3PZ -0.00104 -0.00076 0.00089 -0.00058 -0.00006 91 4XX 0.00003 0.00001 0.00000 -0.00001 0.00000 92 4YY 0.00012 0.00003 0.00017 -0.00003 0.00000 93 4ZZ 0.00003 -0.00003 0.00007 0.00011 0.00000 94 4XY 0.00000 0.00022 -0.00001 0.00006 0.00000 95 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 96 4YZ 0.00022 0.00003 0.00021 0.00003 0.00000 97 10 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 98 2S 0.00160 -0.00013 0.00099 0.00242 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 -0.00109 -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 -0.00002 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 -0.00003 0.00020 -0.00011 0.00004 0.00000 119 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 120 15 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 121 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 122 16 C 1S 0.00005 -0.00012 -0.00021 -0.00038 -0.00002 123 2S 0.00399 0.00415 0.00296 0.00604 0.00042 124 2PX 0.01012 -0.00082 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 0.00441 -0.00069 0.00153 0.00037 130 3PZ 0.00942 0.00661 0.00083 -0.00343 0.00097 131 4XX 0.00088 -0.00132 0.00038 0.00124 0.00005 132 4YY -0.00034 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 -0.00075 -0.00497 0.00025 -0.00047 0.00013 138 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 139 18 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 140 2S -0.01128 0.00426 -0.00019 -0.01434 -0.00034 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 0.00000 0.00000 0.00000 143 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 144 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00004 0.00019 0.00001 0.00001 0.00000 147 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 148 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 149 3PZ 0.00000 -0.00001 0.00000 0.00006 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00003 -0.00004 -0.00002 -0.00001 0.00000 160 22 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 161 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 162 2PX -0.00041 -0.00134 -0.00007 -0.00013 0.00000 163 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 164 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 165 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 166 3PX -0.00356 -0.00698 -0.00044 -0.00073 0.00005 167 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 168 3PZ -0.00072 -0.00104 -0.00009 0.00126 0.00001 169 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 170 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 171 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 177 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 178 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 181 3PX -0.00007 0.00007 -0.00023 0.00000 0.00000 182 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 183 3PZ 0.00000 0.00001 -0.00003 0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 0.00000 0.00000 0.00001 0.00001 52 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 53 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 54 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 62 2S -0.00001 0.00011 0.00000 0.00006 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00002 -0.00014 -0.00001 -0.00002 -0.00013 66 2S -0.00045 0.00189 0.00009 0.00017 0.00141 67 2PX -0.00001 0.00050 0.00029 0.00134 0.00027 68 2PY -0.00025 0.00199 0.00000 0.00012 -0.00004 69 2PZ -0.00035 -0.00092 0.00026 0.00019 0.00193 70 3S -0.00145 0.00253 0.00003 0.00004 0.00037 71 3PX -0.00002 0.00048 0.00021 0.00103 0.00002 72 3PY -0.00041 0.00106 -0.00001 -0.00002 -0.00001 73 3PZ -0.00028 -0.00076 0.00004 0.00003 0.00005 74 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 75 4YY 0.00004 -0.00012 0.00000 -0.00002 0.00000 76 4ZZ -0.00017 0.00004 0.00000 0.00004 -0.00008 77 4XY 0.00000 -0.00002 0.00000 -0.00001 0.00000 78 4XZ -0.00004 0.00005 0.00002 -0.00003 -0.00001 79 4YZ 0.00001 -0.00009 0.00000 -0.00003 0.00002 80 8 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 81 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00003 -0.00001 0.00000 0.00000 0.00001 84 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 85 2PY 0.00014 -0.00002 0.00000 0.00000 0.00009 86 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 87 3S 0.00044 -0.00011 0.00000 -0.00002 0.00013 88 3PX -0.00002 0.00003 0.00005 0.00010 0.00000 89 3PY 0.00071 -0.00016 0.00000 -0.00001 0.00016 90 3PZ 0.00000 0.00000 0.00001 0.00000 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 -0.00002 0.00001 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 0.00001 -0.00001 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00002 0.00000 0.00000 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 -0.00005 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 -0.00001 0.00000 0.00003 0.00000 138 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 139 18 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 140 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 141 19 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 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 0.34894 34 2PY 0.00000 0.00000 0.00000 0.41139 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39187 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 0.07560 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 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 0.00020 0.00001 0.00006 48 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 49 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 50 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 51 3S 0.00014 -0.00004 0.00261 0.00094 -0.00004 52 3PX 0.00009 -0.00126 0.00616 0.00128 0.00484 53 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 54 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 55 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 56 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 58 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 59 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 60 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00005 0.00004 0.00005 63 6 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 64 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00193 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00016 67 2PX 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 68 2PY 0.00000 -0.00030 0.00000 -0.00052 -0.00036 69 2PZ 0.00000 -0.00005 -0.00001 -0.00005 -0.00005 70 3S -0.00001 -0.00108 -0.00004 -0.00519 0.00148 71 3PX 0.00000 -0.00010 -0.00102 0.00000 0.00004 72 3PY 0.00010 -0.00226 -0.00028 -0.00558 0.00101 73 3PZ -0.00009 0.00033 -0.00020 0.00027 0.00050 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00002 0.00001 0.00006 0.00003 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 77 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00003 0.00001 0.00008 0.00003 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 82 9 C 1S 0.00000 -0.00055 -0.00010 -0.00069 -0.00217 83 2S -0.00060 0.01175 0.00159 0.00979 0.03226 84 2PX -0.00008 0.00109 0.01558 -0.00035 0.01190 85 2PY -0.00064 0.00957 0.00035 -0.00037 0.02709 86 2PZ -0.00230 0.03310 0.00939 0.02652 0.03733 87 3S 0.00057 0.00549 0.00073 0.01080 0.01333 88 3PX 0.00019 -0.00087 0.02581 -0.00098 0.00536 89 3PY -0.00040 0.00362 -0.00025 0.00131 0.01497 90 3PZ -0.00061 0.01568 0.00448 0.00874 0.00074 91 4XX 0.00001 -0.00036 0.00004 -0.00019 -0.00062 92 4YY 0.00001 -0.00045 -0.00002 -0.00027 -0.00071 93 4ZZ -0.00012 0.00171 0.00041 0.00200 -0.00077 94 4XY -0.00001 0.00010 0.00035 0.00000 0.00029 95 4XZ -0.00002 0.00017 0.00110 0.00021 0.00021 96 4YZ -0.00014 0.00145 0.00028 -0.00003 0.00176 97 10 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 98 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 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 0.01323 0.00744 0.00782 0.02213 106 2PY -0.00019 0.00380 0.00742 -0.00061 0.00604 107 2PZ -0.00062 0.01221 0.01972 0.00706 0.00976 108 3S 0.00028 0.00640 0.00840 0.01039 0.01788 109 3PX -0.00067 0.01063 -0.00107 0.00493 0.01370 110 3PY -0.00022 0.00175 0.00522 0.00043 0.00356 111 3PZ -0.00061 0.01010 0.01285 0.00455 -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 0.00067 0.00003 0.00025 118 14 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 119 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 120 15 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 121 2S 0.00018 -0.00271 0.00023 -0.00011 -0.00843 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 0.00006 0.00021 0.00010 0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00008 0.00000 0.00015 0.00016 141 19 C 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 0.00002 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00005 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00001 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00007 -0.00041 0.00000 0.00000 181 3PX 0.00000 -0.00021 -0.00135 -0.00002 -0.00006 182 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 183 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 184 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.29351 37 3PX 0.00000 0.13460 38 3PY 0.00000 0.00000 0.05434 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 0.00005 0.00000 -0.00001 -0.00008 0.00000 47 2S -0.00009 0.00035 0.00032 0.00091 0.00002 48 2PX -0.00022 0.00670 0.00053 0.00442 0.00007 49 2PY -0.00008 0.00093 0.00001 0.00082 0.00002 50 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 51 3S 0.00281 0.00467 0.00185 0.00257 0.00019 52 3PX -0.00116 0.00921 0.00120 0.00994 0.00050 53 3PY -0.00008 0.00428 -0.00005 0.00215 0.00013 54 3PZ 0.00366 0.01035 0.00121 -0.00078 0.00022 55 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 56 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 57 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 58 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 59 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 60 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 61 5 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 62 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 63 6 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 64 2S -0.00506 -0.00782 -0.00004 -0.00547 -0.00003 65 7 C 1S 0.00005 0.00000 0.00007 0.00007 0.00000 66 2S -0.00115 -0.00001 -0.00138 -0.00140 0.00000 67 2PX -0.00026 -0.00115 -0.00035 -0.00034 0.00000 68 2PY -0.00152 -0.00027 0.00058 -0.00242 0.00000 69 2PZ -0.00166 -0.00016 -0.00015 -0.00021 0.00000 70 3S -0.00123 -0.00079 -0.00657 0.00329 -0.00007 71 3PX -0.00022 -0.00495 -0.00034 -0.00048 0.00000 72 3PY -0.00338 -0.00136 -0.00205 0.00197 -0.00017 73 3PZ -0.00104 -0.00077 0.00089 -0.00058 -0.00006 74 4XX 0.00003 0.00001 0.00000 -0.00001 0.00000 75 4YY 0.00012 0.00003 0.00017 -0.00003 0.00000 76 4ZZ 0.00003 -0.00003 0.00007 0.00011 0.00000 77 4XY 0.00000 0.00022 -0.00001 0.00006 0.00000 78 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 79 4YZ 0.00022 0.00003 0.00021 0.00003 0.00000 80 8 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 81 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 82 9 C 1S -0.00073 0.00003 -0.00067 -0.00155 0.00001 83 2S 0.01369 -0.00012 0.00768 0.01812 -0.00053 84 2PX 0.00012 0.02858 -0.00075 0.00651 0.00006 85 2PY 0.00626 -0.00001 -0.00083 0.01220 -0.00020 86 2PZ 0.03439 0.00427 0.01065 0.00354 -0.00091 87 3S -0.01156 0.00067 0.00480 0.00209 -0.00040 88 3PX -0.00246 0.04680 -0.00117 0.00505 -0.00018 89 3PY 0.00205 -0.00111 0.00079 0.01101 -0.00046 90 3PZ 0.01608 0.00457 0.00413 0.00065 -0.00021 91 4XX -0.00084 -0.00011 -0.00027 -0.00018 0.00002 92 4YY -0.00065 -0.00014 -0.00054 -0.00048 -0.00001 93 4ZZ 0.00205 0.00052 0.00077 -0.00084 0.00001 94 4XY 0.00005 0.00034 0.00000 0.00009 0.00000 95 4XZ 0.00000 0.00069 0.00000 0.00003 0.00000 96 4YZ 0.00074 0.00003 0.00005 0.00010 -0.00005 97 10 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 98 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 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 0.01011 -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 0.00622 0.01217 0.00131 109 3PX 0.00531 -0.00501 0.00062 0.00828 -0.00060 110 3PY 0.00027 0.00442 -0.00070 0.00153 0.00037 111 3PZ 0.00943 0.00660 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 -0.00075 -0.00497 0.00025 -0.00047 0.00013 119 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 120 15 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 121 2S -0.01128 0.00426 -0.00019 -0.01434 -0.00034 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 -0.00621 -0.00390 -0.00008 128 3PX 0.00110 0.00056 0.00211 -0.00136 0.00000 129 3PY -0.00452 -0.00001 -0.00398 -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 -0.00003 0.00020 -0.00011 0.00004 0.00000 138 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 139 18 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 140 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 0.00000 0.00000 0.00000 143 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 144 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00004 0.00019 0.00001 0.00001 0.00000 147 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 148 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 149 3PZ 0.00000 -0.00001 0.00000 0.00006 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00003 -0.00004 -0.00002 -0.00001 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 162 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 163 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 166 3PX -0.00007 0.00007 -0.00023 0.00000 0.00000 167 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 168 3PZ 0.00000 0.00001 -0.00002 0.00001 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 176 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 177 2PX -0.00041 -0.00134 -0.00007 -0.00013 0.00000 178 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 179 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 180 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 181 3PX -0.00356 -0.00698 -0.00044 -0.00072 0.00005 182 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 183 3PZ -0.00072 -0.00104 -0.00009 0.00126 0.00001 184 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 185 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 186 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00003 0.00000 48 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 49 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 50 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 51 3S -0.00014 0.00001 0.00002 0.00013 0.00000 52 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 53 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 54 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 64 2S -0.00001 0.00011 0.00000 0.00006 0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00003 -0.00001 0.00000 0.00000 0.00001 67 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 68 2PY 0.00014 -0.00002 0.00000 0.00000 0.00009 69 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 70 3S 0.00044 -0.00011 0.00000 -0.00002 0.00013 71 3PX -0.00002 0.00003 0.00005 0.00010 0.00000 72 3PY 0.00071 -0.00016 0.00000 -0.00001 0.00016 73 3PZ 0.00000 0.00000 0.00001 0.00000 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 -0.00002 0.00001 0.00000 0.00000 0.00000 82 9 C 1S 0.00002 -0.00014 -0.00001 -0.00002 -0.00013 83 2S -0.00046 0.00189 0.00009 0.00017 0.00141 84 2PX -0.00001 0.00050 0.00029 0.00134 0.00027 85 2PY -0.00025 0.00199 0.00000 0.00012 -0.00004 86 2PZ -0.00035 -0.00092 0.00026 0.00019 0.00193 87 3S -0.00145 0.00253 0.00003 0.00004 0.00037 88 3PX -0.00002 0.00049 0.00021 0.00103 0.00002 89 3PY -0.00041 0.00106 -0.00001 -0.00002 -0.00001 90 3PZ -0.00028 -0.00076 0.00004 0.00003 0.00005 91 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 92 4YY 0.00004 -0.00012 0.00000 -0.00002 0.00000 93 4ZZ -0.00017 0.00004 0.00000 0.00004 -0.00008 94 4XY 0.00000 -0.00002 0.00000 -0.00001 0.00000 95 4XZ -0.00004 0.00005 0.00002 -0.00003 -0.00001 96 4YZ 0.00001 -0.00009 0.00000 -0.00003 0.00002 97 10 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 98 2S -0.00036 0.00050 0.00000 0.00013 -0.00003 99 11 H 1S 0.00749 -0.00121 0.00018 0.00001 0.00002 100 2S 0.00679 -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 -0.00001 0.00000 0.00003 0.00000 119 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 120 15 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 121 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 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 0.00001 -0.00001 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00000 0.00000 0.00000 0.00000 141 19 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05261 47 2S -0.01388 0.33257 48 2PX 0.00000 0.00000 0.35371 49 2PY 0.00000 0.00000 0.00000 0.42805 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.37250 51 3S -0.03169 0.22152 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10356 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.06761 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.08662 55 4XX -0.00098 -0.00823 0.00000 0.00000 0.00000 56 4YY -0.00136 -0.00089 0.00000 0.00000 0.00000 57 4ZZ -0.00119 -0.00395 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 -0.00021 -0.00002 -0.00048 0.00001 62 2S 0.00025 -0.00404 -0.00034 -0.00663 -0.00022 63 6 H 1S -0.00228 0.03690 0.00793 0.03846 0.05133 64 2S -0.00156 0.01879 0.00288 0.02289 0.03191 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 -0.00002 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 70 3S 0.00000 0.00000 -0.00010 -0.00008 -0.00011 71 3PX 0.00001 -0.00029 -0.00048 0.00014 -0.00123 72 3PY 0.00000 -0.00003 -0.00026 0.00002 -0.00039 73 3PZ 0.00001 -0.00023 -0.00085 0.00001 -0.00084 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 -0.00001 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 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 -0.00002 -0.00004 0.00000 -0.00004 87 3S 0.00000 -0.00003 0.00036 0.00000 0.00011 88 3PX 0.00002 -0.00059 -0.00051 0.00000 -0.00063 89 3PY 0.00000 0.00000 0.00000 0.00009 0.00000 90 3PZ 0.00002 -0.00062 -0.00030 0.00000 -0.00068 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 0.00001 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 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 0.00001 0.00003 0.00000 0.00005 99 11 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 100 2S 0.00001 -0.00014 -0.00057 -0.00047 -0.00021 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00001 0.00000 0.00004 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 105 2PX 0.00000 -0.00002 -0.00009 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 -0.00057 -0.00076 -0.00002 -0.00003 109 3PX 0.00005 -0.00086 -0.00005 -0.00002 -0.00005 110 3PY 0.00000 0.00001 0.00006 -0.00012 0.00000 111 3PZ 0.00000 -0.00002 -0.00003 0.00000 -0.00015 112 4XX 0.00000 0.00000 0.00002 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 0.00011 0.00000 0.00001 120 15 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 121 2S 0.00000 -0.00009 -0.00046 0.00000 0.00016 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 -0.00001 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 0.00000 -0.00005 -0.00069 0.00006 -0.00003 128 3PX 0.00000 0.00000 -0.00016 -0.00001 0.00000 129 3PY 0.00000 0.00001 0.00000 -0.00002 0.00001 130 3PZ 0.00000 0.00001 0.00003 0.00000 -0.00005 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 0.00001 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00002 0.00008 -0.00003 -0.00002 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00017 -0.00052 -0.00020 0.00001 143 2PX 0.00000 -0.00050 -0.00057 -0.00023 -0.00040 144 2PY 0.00000 -0.00005 -0.00033 -0.00001 -0.00024 145 2PZ 0.00000 -0.00019 -0.00046 -0.00005 0.00001 146 3S 0.00010 -0.00108 -0.00375 -0.00142 -0.00004 147 3PX 0.00029 -0.00351 0.00031 -0.00101 -0.00346 148 3PY 0.00003 -0.00050 -0.00201 -0.00009 -0.00105 149 3PZ 0.00009 -0.00101 -0.00140 -0.00016 0.00004 150 4XX 0.00000 0.00003 0.00016 -0.00002 0.00008 151 4YY 0.00000 -0.00002 -0.00007 0.00000 -0.00003 152 4ZZ 0.00000 0.00002 0.00010 -0.00001 0.00001 153 4XY 0.00000 0.00001 0.00001 0.00000 0.00002 154 4XZ 0.00000 0.00002 0.00013 0.00001 0.00003 155 4YZ 0.00000 0.00000 0.00006 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00018 0.00049 0.00002 0.00017 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 -0.00004 0.00100 0.00005 -0.00012 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 -0.00003 -0.00003 -0.00007 -0.00003 162 2PX 0.00000 -0.00004 0.00007 -0.00016 -0.00005 163 2PY 0.00000 -0.00017 -0.00008 -0.00034 -0.00005 164 2PZ 0.00000 0.00001 -0.00008 -0.00013 0.00003 165 3S -0.00001 -0.00010 -0.00115 0.00120 -0.00084 166 3PX 0.00003 -0.00090 0.00052 -0.00165 -0.00102 167 3PY 0.00012 -0.00335 -0.00153 -0.00361 -0.00042 168 3PZ -0.00001 0.00029 -0.00155 -0.00159 -0.00018 169 4XX 0.00000 0.00000 -0.00001 -0.00004 0.00002 170 4YY 0.00000 -0.00003 -0.00001 -0.00006 0.00001 171 4ZZ 0.00000 0.00000 0.00002 -0.00002 0.00000 172 4XY 0.00000 0.00002 0.00002 0.00012 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 174 4YZ 0.00000 0.00001 0.00001 0.00006 0.00000 175 23 O 1S 0.00000 -0.00007 -0.00042 -0.00007 -0.00030 176 2S -0.00002 0.00123 0.00793 0.00179 0.00540 177 2PX -0.00023 0.01163 0.01476 0.00636 0.01937 178 2PY -0.00005 0.00233 0.00492 -0.00073 0.00370 179 2PZ -0.00013 0.00563 0.02017 0.00360 0.00309 180 3S 0.00037 -0.00405 0.00779 -0.00266 0.00958 181 3PX -0.00205 0.02127 0.00872 0.00721 0.01956 182 3PY -0.00079 0.00710 0.00657 -0.00457 0.00651 183 3PZ -0.00126 0.01049 0.02145 0.00438 -0.00174 184 4XX -0.00006 0.00082 -0.00105 0.00079 0.00109 185 4YY -0.00001 0.00013 0.00047 0.00000 0.00044 186 4ZZ -0.00002 0.00024 0.00134 0.00049 -0.00045 187 4XY -0.00007 0.00081 0.00075 0.00022 0.00104 188 4XZ -0.00016 0.00148 0.00068 0.00040 0.00008 189 4YZ -0.00005 0.00045 0.00134 0.00014 0.00010 51 52 53 54 55 51 3S 0.29970 52 3PX 0.00000 0.12473 53 3PY 0.00000 0.00000 0.05431 54 3PZ 0.00000 0.00000 0.00000 0.08173 55 4XX -0.00569 0.00000 0.00000 0.00000 0.00257 56 4YY -0.00013 0.00000 0.00000 0.00000 -0.00022 57 4ZZ -0.00315 0.00000 0.00000 0.00000 -0.00017 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 -0.00438 -0.00015 -0.00396 0.00001 0.00000 62 2S -0.01600 -0.00044 -0.00968 0.00022 0.00021 63 6 H 1S 0.05109 0.00330 0.01136 0.02349 -0.00138 64 2S 0.03020 -0.00079 0.00771 0.02377 -0.00261 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00015 0.00000 -0.00010 -0.00019 0.00000 67 2PX -0.00017 -0.00053 0.00037 -0.00080 0.00000 68 2PY -0.00004 -0.00022 0.00003 -0.00008 0.00000 69 2PZ -0.00040 -0.00056 0.00002 -0.00077 0.00000 70 3S -0.00079 -0.00069 -0.00029 -0.00045 0.00000 71 3PX -0.00156 -0.00149 0.00180 -0.00467 -0.00001 72 3PY -0.00041 -0.00149 0.00008 -0.00119 -0.00001 73 3PZ -0.00183 -0.00410 0.00119 -0.00299 -0.00002 74 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 75 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00001 -0.00001 0.00001 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 0.00001 -0.00001 0.00000 0.00001 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 81 2S 0.00012 -0.00010 0.00017 0.00006 0.00000 82 9 C 1S 0.00001 0.00002 0.00000 0.00004 0.00000 83 2S 0.00008 -0.00065 0.00000 -0.00032 0.00000 84 2PX -0.00033 -0.00035 0.00000 -0.00045 0.00000 85 2PY 0.00000 0.00000 -0.00004 0.00000 0.00000 86 2PZ 0.00017 -0.00157 -0.00001 0.00009 0.00000 87 3S 0.00047 0.00174 0.00000 0.00066 -0.00004 88 3PX -0.00225 -0.00125 0.00000 -0.00273 0.00004 89 3PY 0.00000 0.00000 -0.00020 0.00000 0.00000 90 3PZ -0.00167 -0.00234 -0.00001 -0.00122 -0.00005 91 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 92 4YY -0.00002 -0.00003 0.00000 -0.00004 0.00000 93 4ZZ 0.00006 0.00014 0.00000 0.00012 0.00000 94 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 95 4XZ 0.00002 0.00005 0.00000 0.00010 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00001 0.00003 0.00001 -0.00004 0.00000 98 2S -0.00029 0.00045 0.00014 -0.00034 0.00000 99 11 H 1S -0.00045 -0.00066 0.00017 -0.00012 0.00000 100 2S -0.00291 -0.00300 0.00034 -0.00089 -0.00003 101 12 H 1S 0.00001 0.00000 0.00003 0.00000 0.00000 102 2S 0.00040 0.00007 0.00037 0.00002 0.00000 103 13 C 1S 0.00001 0.00004 0.00000 0.00000 0.00000 104 2S -0.00039 -0.00054 -0.00001 -0.00004 0.00000 105 2PX -0.00103 -0.00093 -0.00007 -0.00012 0.00001 106 2PY 0.00001 -0.00001 -0.00005 0.00000 0.00000 107 2PZ -0.00005 -0.00001 0.00000 -0.00009 0.00000 108 3S -0.00286 -0.00325 -0.00007 -0.00021 0.00002 109 3PX -0.00331 0.00014 -0.00011 -0.00021 0.00011 110 3PY 0.00010 0.00014 -0.00044 0.00001 0.00000 111 3PZ -0.00013 -0.00007 0.00000 -0.00061 0.00001 112 4XX 0.00014 0.00044 0.00001 0.00003 0.00000 113 4YY -0.00001 -0.00009 0.00000 0.00000 0.00000 114 4ZZ -0.00003 -0.00011 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 -0.00001 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 0.00046 0.00124 0.00011 0.00012 0.00000 120 15 H 1S -0.00045 -0.00048 -0.00014 0.00009 0.00000 121 2S -0.00210 -0.00172 -0.00057 0.00049 -0.00004 122 16 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 123 2S -0.00006 -0.00045 0.00004 -0.00001 0.00000 124 2PX -0.00015 -0.00059 -0.00006 -0.00002 0.00000 125 2PY -0.00004 -0.00004 -0.00001 -0.00001 0.00000 126 2PZ 0.00001 0.00003 0.00000 -0.00002 0.00000 127 3S -0.00107 -0.00499 0.00095 -0.00021 -0.00001 128 3PX -0.00024 -0.00061 -0.00019 -0.00001 0.00002 129 3PY -0.00032 0.00039 -0.00007 -0.00001 0.00000 130 3PZ 0.00008 0.00016 -0.00002 -0.00026 0.00000 131 4XX 0.00001 0.00003 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00004 0.00029 0.00001 0.00002 0.00000 139 18 H 1S 0.00002 0.00001 -0.00003 0.00000 0.00000 140 2S 0.00031 0.00085 -0.00059 -0.00014 0.00000 141 19 C 1S 0.00007 0.00024 0.00007 -0.00002 0.00000 142 2S -0.00077 -0.00343 -0.00115 0.00097 0.00004 143 2PX -0.00349 -0.00246 -0.00024 -0.00079 0.00014 144 2PY 0.00049 -0.00178 -0.00087 -0.00083 0.00003 145 2PZ -0.00159 -0.00220 0.00017 0.00003 0.00005 146 3S 0.00114 -0.00718 -0.00271 0.00296 0.00005 147 3PX -0.00871 0.00157 0.00029 -0.00415 0.00006 148 3PY 0.00058 -0.00176 0.00005 -0.00046 -0.00002 149 3PZ -0.00128 -0.00325 -0.00026 -0.00045 0.00043 150 4XX -0.00025 0.00049 0.00008 0.00008 -0.00001 151 4YY -0.00017 -0.00061 0.00004 -0.00019 0.00000 152 4ZZ 0.00033 0.00059 -0.00007 0.00004 0.00000 153 4XY 0.00002 -0.00015 -0.00008 -0.00007 0.00000 154 4XZ 0.00006 0.00008 -0.00003 0.00001 0.00002 155 4YZ 0.00002 0.00010 -0.00002 0.00000 0.00001 156 20 H 1S 0.00021 0.00022 -0.00007 0.00011 0.00000 157 2S 0.00178 0.00190 -0.00023 0.00035 0.00004 158 21 H 1S -0.00005 0.00032 0.00003 0.00001 0.00000 159 2S -0.00222 0.00603 0.00084 -0.00068 -0.00023 160 22 O 1S -0.00013 0.00000 -0.00014 -0.00001 0.00000 161 2S 0.00200 0.00009 0.00147 0.00035 0.00000 162 2PX -0.00074 0.00019 -0.00020 -0.00007 0.00000 163 2PY -0.00427 0.00105 -0.00423 0.00087 0.00000 164 2PZ 0.00027 -0.00124 -0.00151 -0.00029 0.00000 165 3S 0.01262 -0.00127 0.00962 -0.00039 -0.00004 166 3PX -0.00356 -0.00142 0.00009 -0.00098 -0.00006 167 3PY -0.01640 0.00199 -0.01058 0.00302 -0.00001 168 3PZ 0.00197 -0.00482 -0.00484 -0.00248 0.00005 169 4XX 0.00004 -0.00009 -0.00019 0.00016 0.00000 170 4YY -0.00062 0.00005 -0.00056 0.00015 0.00000 171 4ZZ -0.00011 0.00011 -0.00017 -0.00006 0.00000 172 4XY 0.00000 0.00001 0.00010 0.00000 0.00000 173 4XZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 174 4YZ -0.00001 0.00000 -0.00001 0.00000 0.00000 175 23 O 1S 0.00133 0.00029 -0.00027 0.00044 -0.00004 176 2S -0.02020 -0.00428 0.00287 -0.00588 0.00111 177 2PX 0.00349 0.00051 0.00069 0.00347 -0.00088 178 2PY 0.00289 -0.00129 0.00461 0.00029 0.00079 179 2PZ 0.00684 0.00776 0.00155 -0.00120 0.00394 180 3S -0.06295 -0.01155 0.00244 -0.01076 0.00123 181 3PX 0.00095 -0.00193 -0.00011 0.00196 -0.00176 182 3PY 0.00839 -0.00310 0.01104 0.00115 0.00111 183 3PZ 0.01609 0.00886 0.00298 -0.00697 0.00637 184 4XX 0.00153 -0.00127 0.00052 0.00103 -0.00004 185 4YY 0.00058 -0.00036 -0.00023 0.00029 0.00008 186 4ZZ 0.00101 0.00207 0.00016 -0.00055 0.00009 187 4XY 0.00017 0.00001 0.00020 0.00006 -0.00006 188 4XZ 0.00042 0.00000 0.00004 0.00005 -0.00001 189 4YZ 0.00017 0.00020 0.00012 0.00001 0.00018 56 57 58 59 60 56 4YY 0.00122 57 4ZZ -0.00012 0.00177 58 4XY 0.00000 0.00000 0.00157 59 4XZ 0.00000 0.00000 0.00000 0.00159 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00181 61 5 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 62 2S -0.00032 0.00033 0.00001 0.00001 0.00022 63 6 H 1S -0.00041 0.00210 0.00064 0.00044 0.00359 64 2S -0.00056 0.00337 0.00014 0.00008 0.00064 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 0.00000 0.00001 0.00000 -0.00001 0.00000 71 3PX 0.00000 0.00006 -0.00001 0.00000 -0.00001 72 3PY 0.00000 0.00001 0.00000 -0.00001 0.00000 73 3PZ -0.00001 0.00005 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 0.00001 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 87 3S 0.00000 0.00007 0.00000 0.00000 0.00000 88 3PX -0.00003 0.00008 0.00000 0.00008 0.00000 89 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00002 90 3PZ -0.00002 0.00014 0.00000 0.00008 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 0.00005 -0.00001 0.00000 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 0.00000 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 0.00000 0.00001 0.00000 0.00001 0.00000 109 3PX 0.00001 -0.00002 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 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 0.00000 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 0.00002 0.00000 0.00002 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 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 0.00000 0.00001 -0.00001 0.00000 0.00000 128 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00001 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00001 0.00001 0.00002 0.00001 0.00002 143 2PX -0.00003 0.00003 0.00007 0.00008 0.00005 144 2PY 0.00000 0.00001 0.00000 -0.00001 0.00000 145 2PZ -0.00001 0.00001 0.00002 0.00002 0.00001 146 3S -0.00010 0.00006 0.00006 -0.00004 0.00007 147 3PX -0.00021 0.00050 0.00013 0.00005 0.00004 148 3PY 0.00003 -0.00001 -0.00008 -0.00009 -0.00004 149 3PZ -0.00006 -0.00011 0.00001 0.00000 0.00000 150 4XX 0.00000 0.00001 0.00001 0.00002 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 0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 -0.00007 -0.00001 -0.00002 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00009 0.00002 0.00001 -0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 163 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 164 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 165 3S 0.00013 -0.00001 -0.00002 -0.00004 0.00002 166 3PX 0.00010 0.00010 0.00006 0.00000 0.00008 167 3PY 0.00038 -0.00004 0.00008 -0.00004 0.00013 168 3PZ 0.00007 -0.00003 0.00006 0.00000 -0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00001 0.00000 0.00001 0.00000 0.00000 175 23 O 1S 0.00000 -0.00001 -0.00005 -0.00009 -0.00003 176 2S -0.00019 0.00021 0.00087 0.00166 0.00057 177 2PX -0.00052 0.00162 0.00035 0.00279 0.00102 178 2PY 0.00017 0.00032 0.00028 0.00124 0.00016 179 2PZ -0.00025 -0.00069 0.00138 0.00027 0.00003 180 3S -0.00005 0.00061 0.00101 0.00119 0.00077 181 3PX -0.00162 0.00391 -0.00001 0.00080 0.00057 182 3PY -0.00053 0.00066 0.00077 0.00085 0.00048 183 3PZ -0.00071 -0.00229 0.00089 -0.00001 0.00000 184 4XX -0.00001 0.00005 0.00002 0.00001 -0.00002 185 4YY -0.00004 0.00003 0.00002 0.00010 0.00001 186 4ZZ 0.00000 -0.00003 0.00002 -0.00002 -0.00001 187 4XY 0.00000 0.00004 0.00000 0.00011 -0.00003 188 4XZ -0.00003 0.00000 0.00003 0.00007 0.00000 189 4YZ 0.00000 -0.00003 -0.00002 0.00002 0.00000 61 62 63 64 65 61 5 H 1S 0.21513 62 2S 0.10465 0.14253 63 6 H 1S 0.00000 -0.00011 0.21512 64 2S -0.00011 -0.00002 0.10465 0.14252 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05282 66 2S 0.00000 0.00003 0.00000 0.00000 -0.01370 67 2PX 0.00000 -0.00008 0.00000 0.00002 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 69 2PZ 0.00000 0.00002 0.00000 0.00001 0.00000 70 3S 0.00002 0.00022 0.00000 0.00014 -0.02917 71 3PX -0.00006 -0.00057 0.00001 0.00029 0.00000 72 3PY 0.00002 0.00020 0.00001 0.00024 0.00000 73 3PZ -0.00001 -0.00001 0.00001 0.00042 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00098 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00134 76 4ZZ 0.00000 -0.00001 0.00000 0.00000 -0.00141 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 -0.00201 81 2S 0.00000 -0.00010 0.00000 0.00001 -0.00121 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00003 -0.00046 84 2PX 0.00000 0.00002 0.00000 -0.00008 0.00000 85 2PY 0.00000 0.00001 0.00000 0.00000 -0.00253 86 2PZ 0.00000 0.00001 0.00000 0.00002 0.00000 87 3S 0.00000 0.00014 0.00002 0.00022 -0.00031 88 3PX 0.00001 0.00029 -0.00006 -0.00057 0.00000 89 3PY 0.00001 0.00024 0.00002 0.00020 -0.00167 90 3PZ 0.00001 0.00042 -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 -0.00026 93 4ZZ 0.00000 0.00000 0.00000 -0.00001 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 0.00019 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00000 100 2S 0.00000 -0.00004 -0.00013 0.00021 0.00000 101 12 H 1S 0.00000 -0.00007 0.00000 0.00000 0.00000 102 2S -0.00013 0.00021 0.00000 -0.00004 0.00019 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00002 0.00000 -0.00012 0.00000 105 2PX 0.00000 0.00000 -0.00001 0.00003 0.00000 106 2PY 0.00000 -0.00001 0.00000 0.00002 0.00000 107 2PZ 0.00000 -0.00002 0.00000 0.00017 0.00000 108 3S 0.00002 0.00065 -0.00035 -0.00165 0.00002 109 3PX -0.00002 -0.00022 -0.00019 0.00045 0.00001 110 3PY 0.00000 -0.00004 -0.00006 0.00004 0.00001 111 3PZ -0.00001 -0.00021 -0.00020 -0.00017 0.00001 112 4XX 0.00000 0.00001 0.00000 -0.00009 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00005 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 119 2S 0.00000 0.00001 0.00000 -0.00027 0.00000 120 15 H 1S 0.00000 -0.00002 0.00000 0.00081 0.00000 121 2S -0.00001 -0.00048 0.00064 0.00646 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00012 0.00000 0.00002 0.00000 124 2PX -0.00001 0.00003 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00002 0.00000 -0.00001 0.00000 126 2PZ 0.00000 0.00017 0.00000 -0.00002 0.00000 127 3S -0.00035 -0.00165 0.00002 0.00065 0.00004 128 3PX -0.00019 0.00045 -0.00002 -0.00022 0.00004 129 3PY -0.00006 0.00004 0.00000 -0.00004 0.00000 130 3PZ -0.00020 -0.00017 -0.00001 -0.00021 0.00012 131 4XX 0.00000 -0.00009 0.00000 0.00001 0.00000 132 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 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 0.00000 138 2S 0.00000 -0.00027 0.00000 0.00001 0.00000 139 18 H 1S 0.00000 0.00081 0.00000 -0.00002 0.00000 140 2S 0.00064 0.00646 -0.00001 -0.00048 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00019 0.00000 0.00019 0.00000 143 2PX 0.00000 0.00031 0.00000 0.00031 0.00000 144 2PY 0.00000 0.00014 0.00000 0.00014 0.00000 145 2PZ 0.00000 0.00020 0.00000 0.00020 0.00000 146 3S 0.00014 0.00130 0.00014 0.00130 0.00000 147 3PX 0.00027 0.00224 0.00027 0.00224 0.00000 148 3PY 0.00014 0.00069 0.00014 0.00069 0.00000 149 3PZ -0.00003 -0.00005 -0.00003 -0.00005 0.00000 150 4XX 0.00000 0.00003 0.00000 0.00003 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 -0.00003 0.00000 -0.00003 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 -0.00002 0.00000 -0.00002 0.00000 155 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 156 20 H 1S 0.00000 -0.00001 0.00000 -0.00001 0.00000 157 2S -0.00001 -0.00030 -0.00001 -0.00030 0.00000 158 21 H 1S 0.00000 0.00002 0.00000 0.00002 0.00000 159 2S 0.00002 0.00068 0.00002 0.00068 0.00000 160 22 O 1S 0.00000 0.00013 0.00000 0.00000 0.00000 161 2S -0.00005 -0.00188 0.00000 0.00002 0.00000 162 2PX -0.00002 -0.00014 0.00000 0.00009 0.00000 163 2PY -0.00001 -0.00015 0.00000 0.00014 0.00000 164 2PZ -0.00014 -0.00395 0.00000 -0.00001 0.00000 165 3S -0.00231 -0.01051 0.00001 -0.00002 0.00000 166 3PX 0.00014 0.00252 0.00002 0.00085 0.00000 167 3PY -0.00014 -0.00045 0.00003 0.00113 0.00000 168 3PZ -0.00334 -0.01531 0.00001 -0.00016 0.00000 169 4XX 0.00002 0.00006 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00015 0.00000 0.00002 0.00000 171 4ZZ 0.00005 0.00026 0.00000 0.00000 0.00000 172 4XY 0.00001 0.00002 0.00000 0.00000 0.00000 173 4XZ 0.00005 0.00006 0.00000 0.00000 0.00000 174 4YZ 0.00001 0.00004 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00013 0.00000 176 2S 0.00000 0.00002 -0.00005 -0.00188 0.00000 177 2PX 0.00000 0.00009 -0.00002 -0.00014 0.00000 178 2PY 0.00000 0.00014 -0.00001 -0.00015 0.00000 179 2PZ 0.00000 -0.00001 -0.00014 -0.00395 0.00000 180 3S 0.00001 -0.00002 -0.00231 -0.01051 0.00000 181 3PX 0.00002 0.00085 0.00014 0.00252 0.00000 182 3PY 0.00003 0.00113 -0.00014 -0.00045 0.00000 183 3PZ 0.00001 -0.00016 -0.00334 -0.01531 0.00000 184 4XX 0.00000 0.00000 0.00002 0.00006 0.00000 185 4YY 0.00000 0.00002 0.00000 0.00015 0.00000 186 4ZZ 0.00000 0.00000 0.00005 0.00026 0.00000 187 4XY 0.00000 0.00000 0.00001 0.00002 0.00000 188 4XZ 0.00000 0.00000 0.00005 0.00006 0.00000 189 4YZ 0.00000 0.00000 0.00001 0.00004 0.00000 66 67 68 69 70 66 2S 0.32755 67 2PX 0.00000 0.35515 68 2PY 0.00000 0.00000 0.41443 69 2PZ 0.00000 0.00000 0.00000 0.40211 70 3S 0.19680 0.00000 0.00000 0.00000 0.23667 71 3PX 0.00000 0.12497 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.07776 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.06992 0.00000 74 4XX -0.00926 0.00000 0.00000 0.00000 -0.00540 75 4YY -0.00220 0.00000 0.00000 0.00000 -0.00177 76 4ZZ -0.00118 0.00000 0.00000 0.00000 0.00011 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 0.03151 0.01631 0.02418 0.05812 0.04222 81 2S 0.01248 0.01124 0.01526 0.03819 0.03626 82 9 C 1S -0.00046 0.00000 -0.00253 0.00000 -0.00031 83 2S 0.00935 0.00000 0.03966 0.00000 0.01099 84 2PX 0.00000 0.01518 0.00000 0.00000 0.00000 85 2PY 0.03966 0.00000 0.09673 0.00000 0.03106 86 2PZ 0.00000 0.00000 0.00000 0.00346 0.00000 87 3S 0.01099 0.00000 0.03106 0.00000 -0.00467 88 3PX 0.00000 0.02443 0.00000 0.00000 0.00000 89 3PY 0.02306 0.00000 0.01798 0.00000 0.01031 90 3PZ 0.00000 0.00000 0.00000 0.01020 0.00000 91 4XX -0.00038 0.00000 -0.00084 0.00000 -0.00083 92 4YY 0.00361 0.00000 0.00229 0.00000 0.00381 93 4ZZ -0.00051 0.00000 -0.00133 0.00000 -0.00199 94 4XY 0.00000 0.00204 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 0.00201 0.00000 97 10 H 1S -0.00017 -0.00001 -0.00057 -0.00013 -0.00414 98 2S -0.00255 -0.00037 -0.00816 -0.00201 -0.01645 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00014 100 2S 0.00013 0.00000 0.00052 0.00003 0.00203 101 12 H 1S -0.00019 0.00000 -0.00048 -0.00026 -0.00397 102 2S -0.00279 0.00008 -0.00661 -0.00295 -0.01341 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00038 105 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00067 106 2PY 0.00000 0.00001 0.00001 -0.00002 -0.00021 107 2PZ -0.00001 -0.00001 -0.00002 0.00000 -0.00082 108 3S -0.00042 -0.00012 -0.00033 -0.00038 -0.00472 109 3PX -0.00016 -0.00001 -0.00039 0.00004 -0.00270 110 3PY -0.00023 0.00041 0.00008 -0.00088 -0.00122 111 3PZ -0.00023 0.00000 -0.00044 -0.00001 -0.00311 112 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00003 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00004 119 2S 0.00001 0.00010 -0.00001 -0.00002 0.00062 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 121 2S 0.00000 0.00000 0.00000 -0.00001 0.00032 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 123 2S -0.00004 -0.00006 0.00000 -0.00014 -0.00047 124 2PX -0.00006 0.00004 0.00000 -0.00026 0.00037 125 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 126 2PZ -0.00018 -0.00015 0.00000 -0.00039 -0.00145 127 3S -0.00071 -0.00205 0.00001 -0.00159 0.00196 128 3PX -0.00086 0.00011 0.00003 -0.00298 0.00125 129 3PY 0.00003 0.00004 0.00013 0.00007 0.00007 130 3PZ -0.00201 -0.00037 -0.00001 -0.00290 -0.00137 131 4XX 0.00000 -0.00001 0.00000 0.00001 -0.00003 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00007 133 4ZZ 0.00002 0.00006 0.00000 0.00004 0.00018 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00003 0.00002 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00013 138 2S -0.00004 -0.00059 0.00000 0.00019 -0.00096 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 140 2S 0.00014 0.00018 0.00002 0.00021 0.00085 141 19 C 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 -0.00001 146 3S 0.00000 -0.00002 0.00000 0.00000 0.00002 147 3PX 0.00000 0.00023 0.00000 0.00003 0.00002 148 3PY 0.00000 0.00003 0.00000 0.00000 0.00003 149 3PZ 0.00000 -0.00002 0.00000 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 157 2S 0.00000 0.00004 0.00000 0.00000 -0.00022 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00012 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00015 165 3S -0.00002 -0.00015 0.00000 -0.00006 -0.00009 166 3PX -0.00007 -0.00015 0.00000 -0.00006 0.00108 167 3PY 0.00000 -0.00004 0.00000 -0.00001 0.00004 168 3PZ -0.00004 -0.00005 -0.00001 0.00002 0.00114 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00001 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 180 3S 0.00000 0.00000 0.00000 0.00000 0.00005 181 3PX 0.00000 0.00003 0.00000 0.00001 0.00010 182 3PY 0.00000 -0.00001 0.00000 0.00000 0.00009 183 3PZ 0.00000 0.00003 0.00000 0.00001 -0.00006 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3PX 0.14683 72 3PY 0.00000 0.05807 73 3PZ 0.00000 0.00000 0.05819 74 4XX 0.00000 0.00000 0.00000 0.00073 75 4YY 0.00000 0.00000 0.00000 0.00004 0.00115 76 4ZZ 0.00000 0.00000 0.00000 0.00008 -0.00018 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 0.00789 0.00985 0.02404 -0.00036 -0.00081 81 2S 0.00865 0.00742 0.01857 0.00032 -0.00130 82 9 C 1S 0.00000 -0.00167 0.00000 0.00000 -0.00026 83 2S 0.00000 0.02306 0.00000 -0.00038 0.00361 84 2PX 0.02443 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.01798 0.00000 -0.00084 0.00229 86 2PZ 0.00000 0.00000 0.01020 0.00000 0.00000 87 3S 0.00000 0.01030 0.00000 -0.00083 0.00381 88 3PX 0.04128 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00190 0.00000 -0.00069 0.00115 90 3PZ 0.00000 0.00000 0.01004 0.00000 0.00000 91 4XX 0.00000 -0.00069 0.00000 0.00002 -0.00006 92 4YY 0.00000 0.00115 0.00000 -0.00006 -0.00007 93 4ZZ 0.00000 -0.00204 0.00000 0.00001 -0.00001 94 4XY 0.00130 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 0.00046 0.00000 0.00000 97 10 H 1S 0.00006 -0.00333 0.00017 0.00000 0.00002 98 2S -0.00017 -0.01333 0.00033 0.00010 -0.00017 99 11 H 1S 0.00000 0.00034 -0.00001 0.00000 0.00000 100 2S -0.00002 0.00381 0.00011 0.00000 -0.00001 101 12 H 1S 0.00003 -0.00003 -0.00158 0.00000 0.00009 102 2S 0.00028 -0.00224 -0.00516 0.00000 0.00098 103 13 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 104 2S -0.00025 -0.00015 -0.00013 0.00000 0.00000 105 2PX -0.00013 -0.00021 -0.00049 0.00000 0.00000 106 2PY 0.00023 0.00009 -0.00050 0.00000 0.00000 107 2PZ -0.00037 -0.00079 -0.00015 0.00000 0.00000 108 3S -0.00083 -0.00209 -0.00150 0.00002 0.00003 109 3PX 0.00002 -0.00093 -0.00135 0.00000 -0.00001 110 3PY 0.00171 -0.00003 -0.00232 0.00000 0.00004 111 3PZ -0.00033 -0.00223 -0.00045 0.00002 -0.00001 112 4XX 0.00002 -0.00005 -0.00002 0.00000 0.00000 113 4YY -0.00003 0.00003 -0.00001 0.00000 0.00000 114 4ZZ -0.00001 0.00002 0.00006 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 116 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00002 -0.00001 0.00000 0.00000 118 14 H 1S 0.00007 -0.00002 0.00004 0.00000 0.00000 119 2S 0.00138 -0.00036 -0.00003 0.00000 0.00000 120 15 H 1S 0.00000 0.00002 0.00001 0.00000 0.00000 121 2S 0.00000 0.00031 0.00023 0.00000 0.00000 122 16 C 1S 0.00006 0.00000 0.00005 0.00000 0.00000 123 2S -0.00094 -0.00004 -0.00079 0.00000 0.00000 124 2PX 0.00033 -0.00004 0.00003 0.00000 0.00000 125 2PY 0.00002 0.00017 -0.00003 0.00000 0.00000 126 2PZ -0.00148 -0.00017 -0.00112 0.00001 0.00000 127 3S -0.00722 -0.00019 0.00182 0.00005 -0.00012 128 3PX -0.00006 -0.00003 -0.00127 0.00003 -0.00008 129 3PY 0.00010 0.00107 0.00000 0.00000 0.00000 130 3PZ -0.00113 -0.00025 -0.00149 0.00014 -0.00013 131 4XX -0.00023 -0.00001 0.00016 0.00000 0.00000 132 4YY 0.00001 0.00000 -0.00010 0.00000 0.00000 133 4ZZ 0.00049 0.00002 0.00005 0.00000 0.00000 134 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00008 0.00000 0.00000 136 4YZ 0.00000 -0.00005 0.00000 0.00000 0.00000 137 17 H 1S -0.00083 -0.00001 0.00002 0.00000 0.00000 138 2S -0.00342 -0.00002 0.00000 0.00000 0.00000 139 18 H 1S 0.00007 0.00004 0.00006 0.00000 0.00000 140 2S 0.00129 0.00040 0.00019 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00007 0.00000 -0.00001 0.00000 0.00000 143 2PX -0.00005 0.00000 -0.00001 0.00000 0.00000 144 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 145 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 146 3S -0.00041 -0.00002 -0.00009 0.00000 0.00000 147 3PX 0.00174 0.00003 0.00031 0.00000 0.00000 148 3PY 0.00024 -0.00004 0.00005 0.00000 0.00000 149 3PZ 0.00002 0.00002 0.00000 0.00000 0.00000 150 4XX 0.00001 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 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 157 2S 0.00020 -0.00001 -0.00002 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00011 0.00000 0.00004 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S -0.00009 0.00000 -0.00004 0.00000 0.00000 162 2PX -0.00009 -0.00001 0.00012 0.00000 0.00000 163 2PY -0.00003 -0.00001 -0.00001 0.00000 0.00000 164 2PZ 0.00008 -0.00003 0.00015 0.00000 0.00000 165 3S -0.00141 -0.00002 -0.00037 0.00000 0.00000 166 3PX 0.00001 -0.00010 0.00099 0.00001 0.00000 167 3PY -0.00038 -0.00009 -0.00013 0.00000 0.00000 168 3PZ 0.00081 -0.00014 0.00065 0.00001 0.00000 169 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 170 4YY -0.00003 0.00000 -0.00001 0.00000 0.00000 171 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00004 0.00000 0.00001 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00001 0.00000 0.00001 0.00000 0.00000 177 2PX 0.00006 0.00001 0.00004 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 179 2PZ 0.00007 0.00000 0.00001 0.00000 0.00000 180 3S -0.00003 0.00000 0.00006 0.00000 0.00000 181 3PX 0.00072 0.00007 0.00040 0.00000 0.00000 182 3PY -0.00021 -0.00002 0.00002 0.00000 0.00000 183 3PZ 0.00090 0.00005 0.00010 0.00000 0.00000 184 4XX -0.00002 -0.00001 -0.00001 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4ZZ 0.00110 77 4XY 0.00000 0.00077 78 4XZ 0.00000 0.00000 0.00070 79 4YZ 0.00000 0.00000 0.00000 0.00134 80 8 H 1S 0.00181 0.00071 0.00150 0.00268 0.21724 81 2S 0.00240 0.00016 0.00026 0.00061 0.11525 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00051 0.00000 0.00000 0.00000 -0.00017 84 2PX 0.00000 0.00204 0.00000 0.00000 -0.00001 85 2PY -0.00133 0.00000 0.00000 0.00000 -0.00057 86 2PZ 0.00000 0.00000 0.00000 0.00201 -0.00013 87 3S -0.00199 0.00000 0.00000 0.00000 -0.00414 88 3PX 0.00000 0.00130 0.00000 0.00000 0.00006 89 3PY -0.00204 0.00000 0.00000 0.00000 -0.00333 90 3PZ 0.00000 0.00000 0.00000 0.00046 0.00017 91 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 92 4YY -0.00001 0.00000 0.00000 0.00000 0.00002 93 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 -0.00009 0.00000 0.00000 0.00002 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 -0.00025 0.00006 97 10 H 1S 0.00000 0.00002 0.00000 0.00006 -0.00001 98 2S 0.00015 0.00009 0.00000 0.00029 -0.00090 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 101 12 H 1S -0.00003 0.00000 0.00000 0.00006 -0.00002 102 2S -0.00058 0.00001 -0.00001 0.00016 -0.00108 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 -0.00002 0.00001 -0.00001 0.00000 109 3PX 0.00002 0.00000 0.00000 -0.00002 0.00000 110 3PY -0.00006 0.00000 -0.00001 0.00000 0.00000 111 3PZ -0.00001 0.00000 0.00001 -0.00002 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 -0.00001 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 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00001 0.00000 0.00000 124 2PX 0.00003 0.00000 0.00002 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00004 0.00000 0.00004 0.00000 0.00000 127 3S 0.00023 0.00000 0.00007 -0.00001 0.00008 128 3PX 0.00023 0.00000 0.00004 -0.00001 0.00010 129 3PY 0.00000 0.00002 0.00000 -0.00006 0.00002 130 3PZ 0.00024 0.00000 0.00016 -0.00001 0.00012 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 -0.00001 -0.00003 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00000 0.00000 0.00000 0.00000 141 19 C 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 0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX -0.00002 0.00000 -0.00001 0.00000 -0.00001 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ -0.00001 0.00000 0.00000 0.00000 -0.00002 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.16429 82 9 C 1S 0.00019 2.05282 83 2S -0.00255 -0.01370 0.32755 84 2PX -0.00037 0.00000 0.00000 0.35514 85 2PY -0.00815 0.00000 0.00000 0.00000 0.41443 86 2PZ -0.00201 0.00000 0.00000 0.00000 0.00000 87 3S -0.01645 -0.02917 0.19680 0.00000 0.00000 88 3PX -0.00018 0.00000 0.00000 0.12497 0.00000 89 3PY -0.01333 0.00000 0.00000 0.00000 0.07776 90 3PZ 0.00033 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00010 -0.00098 -0.00926 0.00000 0.00000 92 4YY -0.00017 -0.00134 -0.00220 0.00000 0.00000 93 4ZZ 0.00015 -0.00141 -0.00118 0.00000 0.00000 94 4XY 0.00009 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00029 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00090 -0.00201 0.03151 0.01629 0.02421 98 2S -0.00524 -0.00121 0.01248 0.01123 0.01528 99 11 H 1S 0.00000 0.00000 -0.00019 0.00000 -0.00048 100 2S -0.00014 0.00019 -0.00279 0.00008 -0.00661 101 12 H 1S -0.00105 0.00000 0.00000 0.00000 0.00000 102 2S -0.00576 0.00000 0.00013 0.00000 0.00052 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00004 -0.00006 0.00000 105 2PX 0.00000 0.00000 -0.00006 0.00004 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 -0.00018 -0.00015 0.00000 108 3S 0.00001 0.00004 -0.00071 -0.00205 0.00001 109 3PX -0.00003 0.00004 -0.00086 0.00011 0.00003 110 3PY -0.00001 0.00000 0.00003 0.00004 0.00013 111 3PZ -0.00009 0.00012 -0.00201 -0.00037 -0.00001 112 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00002 0.00006 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 -0.00001 0.00000 119 2S 0.00000 0.00000 -0.00004 -0.00059 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00002 0.00000 0.00014 0.00018 0.00002 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00008 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00013 0.00000 0.00000 0.00000 -0.00001 125 2PY 0.00001 0.00000 0.00000 0.00001 0.00001 126 2PZ 0.00027 0.00000 -0.00001 -0.00001 -0.00002 127 3S 0.00142 0.00002 -0.00042 -0.00012 -0.00033 128 3PX 0.00127 0.00001 -0.00016 -0.00001 -0.00039 129 3PY 0.00016 0.00001 -0.00023 0.00041 0.00008 130 3PZ 0.00196 0.00001 -0.00023 0.00000 -0.00044 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 -0.00002 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 -0.00006 0.00000 0.00001 0.00010 -0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00018 0.00000 0.00000 0.00000 0.00000 141 19 C 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 -0.00001 0.00000 0.00000 -0.00002 0.00000 147 3PX 0.00008 0.00000 0.00000 0.00023 0.00000 148 3PY 0.00005 0.00000 0.00000 0.00003 0.00000 149 3PZ -0.00001 0.00000 0.00000 -0.00002 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00008 0.00000 0.00000 0.00004 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00003 0.00000 0.00000 0.00000 0.00000 165 3S 0.00019 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00014 0.00000 0.00000 0.00003 0.00000 167 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 168 3PZ 0.00013 0.00000 0.00000 0.00003 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00001 0.00000 -0.00002 -0.00015 0.00000 181 3PX 0.00000 0.00000 -0.00007 -0.00015 0.00000 182 3PY 0.00000 0.00000 0.00000 -0.00004 0.00000 183 3PZ -0.00001 0.00000 -0.00004 -0.00005 -0.00001 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 2PZ 0.40212 87 3S 0.00000 0.23665 88 3PX 0.00000 0.00000 0.14682 89 3PY 0.00000 0.00000 0.00000 0.05806 90 3PZ 0.06992 0.00000 0.00000 0.00000 0.05818 91 4XX 0.00000 -0.00540 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00176 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00011 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 0.05811 0.04222 0.00788 0.00987 0.02403 98 2S 0.03818 0.03625 0.00864 0.00743 0.01856 99 11 H 1S -0.00026 -0.00397 0.00003 -0.00003 -0.00158 100 2S -0.00295 -0.01341 0.00029 -0.00224 -0.00516 101 12 H 1S 0.00000 0.00014 0.00000 0.00034 -0.00001 102 2S 0.00003 0.00203 -0.00002 0.00381 0.00011 103 13 C 1S 0.00000 0.00002 0.00006 0.00000 0.00005 104 2S -0.00014 -0.00047 -0.00094 -0.00004 -0.00079 105 2PX -0.00026 0.00037 0.00032 -0.00004 0.00003 106 2PY 0.00000 -0.00002 0.00002 0.00017 -0.00003 107 2PZ -0.00039 -0.00145 -0.00148 -0.00016 -0.00112 108 3S -0.00159 0.00196 -0.00722 -0.00019 0.00182 109 3PX -0.00298 0.00125 -0.00006 -0.00003 -0.00127 110 3PY 0.00007 0.00007 0.00009 0.00106 0.00000 111 3PZ -0.00290 -0.00137 -0.00113 -0.00025 -0.00149 112 4XX 0.00001 -0.00003 -0.00023 -0.00001 0.00016 113 4YY 0.00000 -0.00007 0.00001 0.00000 -0.00010 114 4ZZ 0.00004 0.00018 0.00049 0.00002 0.00005 115 4XY 0.00000 0.00000 0.00000 -0.00002 0.00000 116 4XZ 0.00003 0.00002 0.00000 0.00000 0.00008 117 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 118 14 H 1S 0.00000 -0.00013 -0.00083 -0.00001 0.00002 119 2S 0.00019 -0.00096 -0.00342 -0.00002 0.00000 120 15 H 1S 0.00000 0.00005 0.00007 0.00004 0.00006 121 2S 0.00021 0.00085 0.00129 0.00040 0.00019 122 16 C 1S 0.00000 0.00002 0.00001 0.00001 0.00001 123 2S 0.00000 -0.00038 -0.00025 -0.00015 -0.00013 124 2PX 0.00000 -0.00067 -0.00013 -0.00021 -0.00049 125 2PY -0.00002 -0.00021 0.00023 0.00009 -0.00050 126 2PZ 0.00000 -0.00082 -0.00037 -0.00079 -0.00015 127 3S -0.00038 -0.00472 -0.00083 -0.00209 -0.00150 128 3PX 0.00004 -0.00270 0.00002 -0.00093 -0.00135 129 3PY -0.00088 -0.00122 0.00171 -0.00003 -0.00233 130 3PZ -0.00001 -0.00310 -0.00033 -0.00223 -0.00045 131 4XX 0.00000 -0.00001 0.00002 -0.00005 -0.00002 132 4YY 0.00000 0.00001 -0.00003 0.00003 -0.00001 133 4ZZ 0.00000 0.00003 -0.00001 0.00002 0.00006 134 4XY 0.00000 0.00001 0.00000 0.00000 0.00002 135 4XZ 0.00000 -0.00003 0.00000 -0.00002 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00002 -0.00001 137 17 H 1S 0.00000 0.00004 0.00007 -0.00002 0.00004 138 2S -0.00002 0.00062 0.00138 -0.00036 -0.00003 139 18 H 1S 0.00000 0.00001 0.00000 0.00002 0.00001 140 2S -0.00001 0.00032 0.00000 0.00031 0.00023 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 -0.00007 0.00000 -0.00001 143 2PX 0.00000 0.00000 -0.00005 0.00000 -0.00001 144 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 145 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 146 3S 0.00000 0.00002 -0.00040 -0.00002 -0.00009 147 3PX 0.00003 0.00002 0.00174 0.00003 0.00031 148 3PY 0.00000 0.00003 0.00024 -0.00004 0.00005 149 3PZ 0.00000 0.00003 0.00002 0.00002 0.00000 150 4XX 0.00000 0.00000 0.00001 0.00000 0.00001 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 H 1S 0.00000 -0.00001 -0.00002 0.00000 0.00000 157 2S 0.00000 -0.00022 0.00020 -0.00001 -0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00001 0.00011 0.00000 0.00004 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00001 0.00001 0.00000 0.00001 162 2PX 0.00000 0.00001 0.00006 0.00001 0.00003 163 2PY 0.00000 0.00001 0.00000 0.00000 0.00001 164 2PZ 0.00000 -0.00001 0.00007 0.00000 0.00001 165 3S 0.00000 0.00005 -0.00003 0.00000 0.00006 166 3PX 0.00001 0.00010 0.00072 0.00007 0.00039 167 3PY 0.00000 0.00009 -0.00021 -0.00002 0.00002 168 3PZ 0.00001 -0.00006 0.00090 0.00005 0.00010 169 4XX 0.00000 0.00000 -0.00002 -0.00001 -0.00001 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00004 -0.00008 0.00000 -0.00004 177 2PX 0.00000 0.00012 -0.00009 -0.00001 0.00012 178 2PY 0.00000 0.00000 -0.00003 -0.00001 -0.00001 179 2PZ 0.00000 0.00015 0.00008 -0.00003 0.00015 180 3S -0.00006 -0.00009 -0.00141 -0.00002 -0.00037 181 3PX -0.00006 0.00108 0.00001 -0.00010 0.00099 182 3PY -0.00001 0.00004 -0.00038 -0.00009 -0.00013 183 3PZ 0.00002 0.00114 0.00081 -0.00014 0.00065 184 4XX 0.00000 0.00001 0.00001 0.00000 0.00001 185 4YY 0.00000 0.00000 -0.00003 0.00000 -0.00001 186 4ZZ 0.00000 -0.00001 0.00003 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00004 0.00000 0.00001 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4XX 0.00073 92 4YY 0.00004 0.00115 93 4ZZ 0.00008 -0.00018 0.00110 94 4XY 0.00000 0.00000 0.00000 0.00077 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00070 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00036 -0.00080 0.00180 0.00071 0.00150 98 2S 0.00032 -0.00129 0.00240 0.00016 0.00026 99 11 H 1S 0.00000 0.00009 -0.00003 0.00000 0.00000 100 2S 0.00000 0.00098 -0.00058 0.00001 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 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 0.00001 0.00000 0.00001 105 2PX 0.00000 0.00000 0.00003 0.00000 0.00002 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00001 0.00000 0.00004 0.00000 0.00004 108 3S 0.00005 -0.00012 0.00023 0.00000 0.00007 109 3PX 0.00003 -0.00008 0.00023 0.00000 0.00004 110 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 111 3PZ 0.00014 -0.00013 0.00024 0.00000 0.00016 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 0.00001 -0.00001 -0.00003 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 -0.00002 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 0.00003 -0.00003 -0.00002 0.00001 128 3PX 0.00000 -0.00001 0.00002 0.00000 0.00000 129 3PY 0.00000 0.00004 -0.00006 0.00000 -0.00001 130 3PZ 0.00002 -0.00001 -0.00001 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 -0.00001 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00001 0.00000 -0.00002 0.00000 -0.00001 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4YZ 0.00134 97 10 H 1S 0.00268 0.21724 98 2S 0.00061 0.11526 0.16429 99 11 H 1S 0.00006 -0.00002 -0.00105 0.21689 100 2S 0.00016 -0.00108 -0.00576 0.11507 0.16313 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 -0.00014 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00017 104 2S 0.00000 0.00000 0.00008 -0.00012 -0.00247 105 2PX 0.00000 0.00000 0.00013 -0.00015 -0.00265 106 2PY 0.00000 0.00000 0.00001 -0.00028 -0.00439 107 2PZ 0.00000 0.00000 0.00027 -0.00011 -0.00188 108 3S -0.00001 0.00008 0.00142 -0.00433 -0.01674 109 3PX -0.00001 0.00010 0.00127 -0.00193 -0.00635 110 3PY -0.00006 0.00002 0.00016 -0.00115 -0.00515 111 3PZ -0.00001 0.00012 0.00196 -0.00145 -0.00463 112 4XX 0.00000 0.00000 0.00000 0.00000 -0.00017 113 4YY 0.00000 0.00000 0.00000 0.00004 0.00064 114 4ZZ 0.00000 0.00000 -0.00002 -0.00001 -0.00018 115 4XY 0.00000 0.00000 0.00000 0.00002 0.00005 116 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00006 117 4YZ 0.00000 0.00000 0.00000 0.00002 0.00005 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00010 119 2S 0.00000 0.00000 -0.00006 -0.00016 -0.00027 120 15 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00029 121 2S 0.00000 0.00000 -0.00018 -0.00039 -0.00053 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00006 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00028 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 127 3S -0.00001 0.00000 0.00001 0.00008 0.00133 128 3PX -0.00002 0.00000 -0.00003 0.00000 0.00008 129 3PY 0.00000 0.00000 -0.00001 0.00023 0.00299 130 3PZ -0.00002 0.00000 -0.00009 0.00000 0.00013 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 -0.00010 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00002 0.00000 -0.00016 141 19 C 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 0.00001 0.00008 0.00000 -0.00002 148 3PY 0.00000 0.00000 0.00005 0.00000 -0.00003 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00008 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00004 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00004 179 2PZ 0.00000 0.00000 0.00003 0.00000 0.00000 180 3S 0.00000 0.00000 0.00019 -0.00001 0.00036 181 3PX 0.00000 -0.00001 0.00014 -0.00001 0.00001 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00025 183 3PZ 0.00000 -0.00002 0.00013 0.00000 0.00003 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 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 -0.00167 0.02754 0.08144 119 2S 0.00000 -0.00010 -0.00062 0.01033 0.05295 120 15 H 1S 0.00000 0.00000 -0.00165 0.02726 0.00378 121 2S 0.00000 -0.00016 -0.00051 0.00973 0.00277 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 -0.00173 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 0.00000 -0.00010 0.00000 -0.00013 -0.00014 138 2S -0.00016 -0.00027 0.00014 -0.00231 -0.00158 139 18 H 1S -0.00001 -0.00029 0.00000 -0.00011 -0.00001 140 2S -0.00039 -0.00053 0.00010 -0.00181 -0.00019 141 19 C 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 -0.00002 0.00000 0.00000 0.00000 148 3PY 0.00000 -0.00003 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00004 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S -0.00001 0.00036 0.00000 0.00000 0.00000 166 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00025 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 169 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 -0.00001 0.00000 0.00000 0.00001 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 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 0.00962 0.00594 0.03249 0.05358 0.00702 119 2S 0.00575 0.00400 0.00684 0.05341 0.00608 120 15 H 1S 0.01177 0.08207 0.02945 0.00217 0.00756 121 2S 0.00735 0.05512 -0.00242 0.00260 0.00717 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 -0.00001 -0.00222 -0.00148 -0.00193 138 2S -0.00474 -0.00024 -0.00949 -0.00415 -0.00662 139 18 H 1S -0.00033 -0.00012 -0.00129 -0.00003 -0.00262 140 2S -0.00489 -0.00166 -0.00249 -0.00029 -0.00791 141 19 C 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 0.00000 147 3PX 0.00000 0.00000 0.00002 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00001 0.00000 0.00001 166 3PX 0.00000 0.00000 0.00007 0.00002 0.00002 167 3PY 0.00000 0.00000 0.00001 0.00002 0.00001 168 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00003 0.00013 0.00001 181 3PX 0.00000 0.00000 0.00014 0.00000 0.00002 182 3PY 0.00000 0.00000 -0.00002 -0.00002 0.00000 183 3PZ 0.00000 0.00000 -0.00003 -0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 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 0.00301 0.00518 -0.00087 -0.00094 0.00172 119 2S 0.00313 0.00547 -0.00158 -0.00262 0.00038 120 15 H 1S 0.05195 -0.00099 -0.00081 0.00520 0.00006 121 2S 0.05289 -0.00306 -0.00121 0.00568 0.00002 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 -0.00002 -0.00001 0.00003 0.00000 0.00006 138 2S -0.00039 -0.00008 -0.00005 0.00021 0.00029 139 18 H 1S -0.00133 0.00000 0.00002 0.00000 0.00000 140 2S -0.00417 0.00024 -0.00015 -0.00007 0.00002 141 19 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00006 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00005 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 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 0.00078 0.00010 0.21519 119 2S 0.00015 0.00003 0.11332 0.15965 120 15 H 1S 0.00046 0.00199 -0.00052 -0.00805 0.21677 121 2S 0.00009 0.00044 -0.00875 -0.02613 0.11803 122 16 C 1S 0.00000 0.00000 0.00000 0.00014 0.00000 123 2S 0.00000 0.00000 -0.00013 -0.00231 -0.00011 124 2PX 0.00000 0.00000 -0.00014 -0.00158 -0.00001 125 2PY 0.00000 0.00000 -0.00033 -0.00474 -0.00033 126 2PZ 0.00000 0.00109 -0.00001 -0.00023 -0.00012 127 3S 0.00000 0.00000 -0.00222 -0.00949 -0.00129 128 3PX 0.00000 0.00000 -0.00148 -0.00415 -0.00003 129 3PY 0.00000 0.00000 -0.00193 -0.00662 -0.00262 130 3PZ 0.00000 0.00071 -0.00002 -0.00039 -0.00133 131 4XX 0.00000 0.00000 -0.00001 -0.00008 0.00000 132 4YY 0.00000 0.00000 0.00003 -0.00005 0.00002 133 4ZZ 0.00000 0.00000 0.00000 0.00021 0.00000 134 4XY 0.00000 0.00000 0.00006 0.00029 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 -0.00015 0.00001 0.00003 0.00006 137 17 H 1S 0.00000 0.00001 -0.00005 -0.00190 0.00000 138 2S 0.00000 0.00003 -0.00190 -0.00682 0.00037 139 18 H 1S 0.00000 0.00006 0.00000 0.00037 -0.00004 140 2S 0.00000 0.00030 0.00043 0.00391 -0.00166 141 19 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 -0.00002 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 2S 0.17241 122 16 C 1S 0.00010 2.05093 123 2S -0.00181 -0.01173 0.30675 124 2PX -0.00019 0.00000 0.00000 0.39946 125 2PY -0.00489 0.00000 0.00000 0.00000 0.38112 126 2PZ -0.00167 0.00000 0.00000 0.00000 0.00000 127 3S -0.00248 -0.03468 0.23023 0.00000 0.00000 128 3PX -0.00029 0.00000 0.00000 0.10534 0.00000 129 3PY -0.00791 0.00000 0.00000 0.00000 0.09958 130 3PZ -0.00418 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00024 -0.00136 -0.00117 0.00000 0.00000 132 4YY -0.00015 -0.00123 -0.00373 0.00000 0.00000 133 4ZZ -0.00007 -0.00136 -0.00110 0.00000 0.00000 134 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00030 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00043 -0.00167 0.02754 0.08142 0.00962 138 2S 0.00391 -0.00062 0.01033 0.05294 0.00575 139 18 H 1S -0.00166 -0.00165 0.02726 0.00377 0.01179 140 2S -0.00812 -0.00051 0.00973 0.00277 0.00737 141 19 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00005 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00014 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ -0.00006 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 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 0.00595 0.03249 0.05357 0.00702 0.00302 138 2S 0.00401 0.00684 0.05340 0.00608 0.00314 139 18 H 1S 0.08205 0.02945 0.00216 0.00757 0.05194 140 2S 0.05511 -0.00242 0.00260 0.00718 0.05287 141 19 C 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 -0.00001 0.00000 0.00000 147 3PX 0.00000 0.00002 0.00000 0.00000 0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00003 0.00013 0.00001 0.00000 166 3PX 0.00000 0.00014 0.00000 0.00002 0.00006 167 3PY 0.00000 -0.00002 -0.00002 0.00000 0.00000 168 3PZ 0.00000 -0.00003 -0.00001 0.00000 0.00005 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00001 0.00000 0.00001 0.00000 181 3PX 0.00000 0.00007 0.00002 0.00002 0.00001 182 3PY 0.00000 0.00001 0.00002 0.00001 0.00000 183 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 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 0.00518 -0.00087 -0.00094 0.00172 0.00078 138 2S 0.00547 -0.00158 -0.00261 0.00038 0.00015 139 18 H 1S -0.00099 -0.00081 0.00520 0.00006 0.00045 140 2S -0.00306 -0.00121 0.00568 0.00002 0.00009 141 19 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 4YZ 0.00095 137 17 H 1S 0.00010 0.21519 138 2S 0.00003 0.11332 0.15964 139 18 H 1S 0.00199 -0.00052 -0.00805 0.21677 140 2S 0.00044 -0.00875 -0.02613 0.11803 0.17240 141 19 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00005 166 3PX 0.00000 0.00000 -0.00002 0.00000 0.00014 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 19 C 1S 2.04988 142 2S -0.01438 0.34507 143 2PX 0.00000 0.00000 0.38992 144 2PY 0.00000 0.00000 0.00000 0.29478 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.46072 146 3S -0.02752 0.21127 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.07401 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.04064 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.09175 150 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 151 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 152 4ZZ -0.00144 0.00069 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 H 1S -0.00195 0.03454 0.00449 0.00000 0.09811 157 2S -0.00120 0.01835 0.00136 0.00000 0.05860 158 21 H 1S -0.00180 0.03145 0.06350 0.00000 0.03565 159 2S -0.00075 0.01103 0.03863 0.00000 0.02490 160 22 O 1S 0.00000 -0.00002 -0.00021 -0.00042 -0.00003 161 2S -0.00001 0.00026 0.00430 0.00845 0.00060 162 2PX -0.00009 0.00486 0.00280 0.01805 0.00094 163 2PY -0.00022 0.01278 0.01955 0.02363 0.00265 164 2PZ -0.00001 0.00044 0.00092 0.00241 -0.00034 165 3S 0.00079 -0.01391 0.00530 0.00750 0.00095 166 3PX -0.00067 0.00714 -0.00185 0.01885 0.00035 167 3PY -0.00307 0.03008 0.02628 0.01949 0.00330 168 3PZ -0.00002 -0.00002 0.00031 0.00196 -0.00369 169 4XX -0.00001 0.00015 -0.00040 -0.00013 0.00004 170 4YY -0.00016 0.00282 0.00333 0.00189 0.00040 171 4ZZ 0.00000 -0.00022 -0.00025 -0.00030 0.00005 172 4XY -0.00013 0.00151 0.00008 0.00119 0.00022 173 4XZ 0.00000 0.00003 -0.00002 -0.00003 0.00046 174 4YZ -0.00001 0.00013 0.00010 -0.00003 0.00064 175 23 O 1S 0.00000 -0.00002 -0.00021 -0.00042 -0.00003 176 2S -0.00001 0.00026 0.00431 0.00845 0.00060 177 2PX -0.00009 0.00486 0.00280 0.01806 0.00094 178 2PY -0.00022 0.01278 0.01955 0.02363 0.00265 179 2PZ -0.00001 0.00044 0.00092 0.00241 -0.00034 180 3S 0.00079 -0.01391 0.00530 0.00750 0.00095 181 3PX -0.00067 0.00714 -0.00185 0.01885 0.00035 182 3PY -0.00307 0.03008 0.02629 0.01948 0.00331 183 3PZ -0.00002 -0.00002 0.00031 0.00197 -0.00370 184 4XX -0.00001 0.00015 -0.00040 -0.00013 0.00004 185 4YY -0.00016 0.00282 0.00333 0.00188 0.00040 186 4ZZ 0.00000 -0.00022 -0.00025 -0.00030 0.00005 187 4XY -0.00013 0.00151 0.00008 0.00119 0.00022 188 4XZ 0.00000 0.00003 -0.00002 -0.00003 0.00046 189 4YZ -0.00001 0.00013 0.00010 -0.00003 0.00064 146 147 148 149 150 146 3S 0.23162 147 3PX 0.00000 0.05548 148 3PY 0.00000 0.00000 0.02776 149 3PZ 0.00000 0.00000 0.00000 0.06559 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 151 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 152 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 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 H 1S 0.03952 0.00464 0.00000 0.04427 -0.00138 157 2S 0.02207 0.00351 0.00000 0.03579 -0.00403 158 21 H 1S 0.04236 0.02814 0.00000 0.01371 0.00400 159 2S 0.02201 0.01758 0.00000 0.00989 0.00634 160 22 O 1S 0.00108 0.00011 -0.00016 0.00004 0.00001 161 2S -0.01635 -0.00140 0.00080 -0.00043 -0.00014 162 2PX 0.00313 -0.00042 0.00862 0.00130 -0.00045 163 2PY 0.01024 0.00691 0.00069 0.00105 0.00103 164 2PZ 0.00013 0.00126 0.00081 0.00482 0.00029 165 3S -0.06101 -0.00428 -0.00380 -0.00150 -0.00103 166 3PX 0.00328 -0.00003 0.01216 0.00206 -0.00174 167 3PY 0.02319 0.01058 -0.00008 0.00148 0.00219 168 3PZ -0.00068 0.00206 0.00064 0.01139 0.00082 169 4XX 0.00066 -0.00054 0.00009 -0.00001 0.00001 170 4YY 0.00293 0.00137 0.00025 0.00022 0.00016 171 4ZZ -0.00014 -0.00020 -0.00002 -0.00005 -0.00004 172 4XY 0.00051 0.00003 0.00008 0.00007 -0.00006 173 4XZ -0.00001 0.00001 -0.00003 0.00021 0.00000 174 4YZ 0.00005 0.00004 0.00001 0.00047 0.00000 175 23 O 1S 0.00108 0.00011 -0.00016 0.00004 0.00001 176 2S -0.01635 -0.00140 0.00080 -0.00043 -0.00014 177 2PX 0.00313 -0.00042 0.00862 0.00130 -0.00045 178 2PY 0.01024 0.00691 0.00069 0.00105 0.00103 179 2PZ 0.00013 0.00126 0.00081 0.00482 0.00029 180 3S -0.06101 -0.00428 -0.00379 -0.00150 -0.00103 181 3PX 0.00327 -0.00003 0.01216 0.00206 -0.00174 182 3PY 0.02318 0.01058 -0.00008 0.00148 0.00219 183 3PZ -0.00068 0.00206 0.00064 0.01139 0.00082 184 4XX 0.00066 -0.00054 0.00009 -0.00001 0.00001 185 4YY 0.00293 0.00137 0.00025 0.00022 0.00016 186 4ZZ -0.00014 -0.00020 -0.00002 -0.00005 -0.00004 187 4XY 0.00051 0.00003 0.00008 0.00007 -0.00006 188 4XZ -0.00001 0.00001 -0.00003 0.00021 0.00000 189 4YZ 0.00005 0.00004 0.00001 0.00047 0.00000 151 152 153 154 155 151 4YY 0.00355 152 4ZZ -0.00054 0.00259 153 4XY 0.00000 0.00000 0.00351 154 4XZ 0.00000 0.00000 0.00000 0.00234 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 156 20 H 1S -0.00137 0.00799 0.00000 0.00138 0.00000 157 2S -0.00220 0.00715 0.00000 0.00041 0.00000 158 21 H 1S -0.00149 -0.00044 0.00000 0.00466 0.00000 159 2S -0.00354 -0.00223 0.00000 0.00131 0.00000 160 22 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 161 2S 0.00203 -0.00023 0.00192 0.00007 0.00021 162 2PX 0.00292 -0.00012 0.00030 0.00014 0.00065 163 2PY -0.00052 -0.00029 0.00429 0.00043 0.00050 164 2PZ 0.00023 0.00016 0.00063 0.00060 0.00100 165 3S 0.00608 -0.00190 0.00162 -0.00005 0.00003 166 3PX 0.00420 -0.00015 0.00001 -0.00003 0.00046 167 3PY -0.00089 -0.00117 0.00175 0.00027 0.00018 168 3PZ 0.00017 -0.00027 0.00038 0.00127 0.00210 169 4XX -0.00014 0.00002 0.00000 -0.00001 -0.00002 170 4YY -0.00006 -0.00006 0.00028 0.00007 0.00003 171 4ZZ -0.00004 0.00004 -0.00007 -0.00001 -0.00001 172 4XY 0.00019 -0.00002 0.00001 0.00000 0.00005 173 4XZ -0.00003 -0.00001 0.00001 -0.00001 0.00000 174 4YZ 0.00002 0.00001 0.00001 0.00006 0.00011 175 23 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 176 2S 0.00203 -0.00023 0.00192 0.00007 0.00021 177 2PX 0.00292 -0.00012 0.00030 0.00014 0.00065 178 2PY -0.00052 -0.00029 0.00429 0.00043 0.00050 179 2PZ 0.00023 0.00016 0.00063 0.00060 0.00100 180 3S 0.00608 -0.00190 0.00162 -0.00005 0.00003 181 3PX 0.00420 -0.00015 0.00001 -0.00003 0.00046 182 3PY -0.00090 -0.00117 0.00175 0.00027 0.00018 183 3PZ 0.00017 -0.00027 0.00038 0.00127 0.00210 184 4XX -0.00014 0.00002 0.00000 -0.00001 -0.00002 185 4YY -0.00006 -0.00006 0.00028 0.00007 0.00003 186 4ZZ -0.00004 0.00004 -0.00007 -0.00001 -0.00001 187 4XY 0.00019 -0.00002 0.00001 0.00000 0.00005 188 4XZ -0.00003 -0.00001 0.00001 -0.00001 0.00000 189 4YZ 0.00002 0.00001 0.00001 0.00006 0.00011 156 157 158 159 160 156 20 H 1S 0.22384 157 2S 0.11188 0.15548 158 21 H 1S -0.00071 -0.01130 0.22403 159 2S -0.01252 -0.04313 0.12518 0.21156 160 22 O 1S 0.00000 0.00008 0.00000 0.00001 2.07561 161 2S -0.00006 -0.00109 -0.00004 -0.00042 -0.04155 162 2PX 0.00000 0.00071 -0.00022 -0.00591 0.00000 163 2PY -0.00004 -0.00113 -0.00003 -0.00110 0.00000 164 2PZ -0.00019 -0.00457 -0.00004 -0.00125 0.00000 165 3S -0.00220 -0.00660 -0.00132 0.00071 -0.04121 166 3PX 0.00067 0.00501 -0.00548 -0.02469 0.00000 167 3PY -0.00045 -0.00347 -0.00051 -0.00359 0.00000 168 3PZ -0.00420 -0.01726 -0.00094 -0.00542 0.00000 169 4XX 0.00001 -0.00005 0.00008 0.00050 -0.00054 170 4YY 0.00000 -0.00021 0.00000 -0.00032 -0.00042 171 4ZZ 0.00005 0.00068 -0.00001 -0.00031 -0.00043 172 4XY 0.00001 0.00002 0.00002 -0.00016 0.00000 173 4XZ 0.00006 0.00016 0.00001 0.00003 0.00000 174 4YZ 0.00003 -0.00006 0.00000 -0.00002 0.00000 175 23 O 1S 0.00000 0.00008 0.00000 0.00001 0.00000 176 2S -0.00006 -0.00109 -0.00004 -0.00042 0.00000 177 2PX 0.00000 0.00071 -0.00022 -0.00591 0.00000 178 2PY -0.00004 -0.00113 -0.00003 -0.00110 0.00000 179 2PZ -0.00019 -0.00457 -0.00004 -0.00125 0.00000 180 3S -0.00220 -0.00660 -0.00132 0.00071 -0.00001 181 3PX 0.00067 0.00501 -0.00548 -0.02470 0.00000 182 3PY -0.00044 -0.00346 -0.00051 -0.00360 0.00003 183 3PZ -0.00420 -0.01727 -0.00094 -0.00542 0.00000 184 4XX 0.00001 -0.00005 0.00008 0.00050 0.00000 185 4YY 0.00000 -0.00021 0.00000 -0.00032 0.00000 186 4ZZ 0.00005 0.00068 -0.00001 -0.00031 0.00000 187 4XY 0.00001 0.00002 0.00002 -0.00016 0.00000 188 4XZ 0.00006 0.00016 0.00001 0.00003 0.00000 189 4YZ 0.00003 -0.00006 0.00000 -0.00002 0.00000 161 162 163 164 165 161 2S 0.50274 162 2PX 0.00000 0.61892 163 2PY 0.00000 0.00000 0.66748 164 2PZ 0.00000 0.00000 0.00000 0.74390 165 3S 0.45391 0.00000 0.00000 0.00000 0.76069 166 3PX 0.00000 0.18662 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.21361 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.24768 0.00000 169 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 170 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 171 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 176 2S 0.00000 0.00000 -0.00001 0.00000 0.00034 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 -0.00010 0.00000 -0.00120 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00034 0.00000 -0.00120 0.00000 0.00560 181 3PX 0.00000 0.00018 0.00000 0.00000 0.00000 182 3PY -0.00069 0.00000 -0.00639 0.00000 -0.00581 183 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00002 0.00000 -0.00029 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.23556 167 3PY 0.00000 0.27449 168 3PZ 0.00000 0.00000 0.33564 169 4XX 0.00000 0.00000 0.00000 0.00074 170 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 171 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00069 0.00000 0.00000 0.00000 177 2PX 0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00639 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 180 3S 0.00000 -0.00581 0.00000 0.00000 -0.00029 181 3PX 0.00196 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02512 0.00000 -0.00010 0.00006 183 3PZ 0.00000 0.00000 -0.00046 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00115 172 4XY 0.00000 0.00154 173 4XZ 0.00000 0.00000 0.00055 174 4YZ 0.00000 0.00000 0.00000 0.00156 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07561 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04155 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 -0.04121 181 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50274 177 2PX 0.00000 0.61893 178 2PY 0.00000 0.00000 0.66750 179 2PZ 0.00000 0.00000 0.00000 0.74388 180 3S 0.45390 0.00000 0.00000 0.00000 0.76065 181 3PX 0.00000 0.18662 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21362 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24767 0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00754 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23556 182 3PY 0.00000 0.27449 183 3PZ 0.00000 0.00000 0.33562 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99220 2 2S 0.70368 3 2PX 0.60644 4 2PY 0.75458 5 2PZ 0.64391 6 3S 0.48907 7 3PX 0.27371 8 3PY 0.17607 9 3PZ 0.24781 10 4XX -0.00673 11 4YY 0.00492 12 4ZZ -0.00147 13 4XY 0.01211 14 4XZ 0.01183 15 4YZ 0.01347 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60227 19 2PY 0.72574 20 2PZ 0.69717 21 3S 0.58679 22 3PX 0.33968 23 3PY 0.24544 24 3PZ 0.24618 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 0.60224 34 2PY 0.72573 35 2PZ 0.69720 36 3S 0.58677 37 3PX 0.33975 38 3PY 0.24541 39 3PZ 0.24616 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 1.99220 47 2S 0.70368 48 2PX 0.60644 49 2PY 0.75457 50 2PZ 0.64392 51 3S 0.48905 52 3PX 0.27373 53 3PY 0.17607 54 3PZ 0.24779 55 4XX -0.00674 56 4YY 0.00492 57 4ZZ -0.00147 58 4XY 0.01211 59 4XZ 0.01183 60 4YZ 0.01347 61 5 H 1S 0.52886 62 2S 0.31107 63 6 H 1S 0.52886 64 2S 0.31107 65 7 C 1S 1.99196 66 2S 0.70787 67 2PX 0.60696 68 2PY 0.74878 69 2PZ 0.72129 70 3S 0.49776 71 3PX 0.40282 72 3PY 0.20002 73 3PZ 0.21532 74 4XX -0.01975 75 4YY 0.00166 76 4ZZ 0.00313 77 4XY 0.00646 78 4XZ 0.00532 79 4YZ 0.01200 80 8 H 1S 0.53326 81 2S 0.34345 82 9 C 1S 1.99196 83 2S 0.70788 84 2PX 0.60695 85 2PY 0.74878 86 2PZ 0.72130 87 3S 0.49775 88 3PX 0.40282 89 3PY 0.20002 90 3PZ 0.21532 91 4XX -0.01975 92 4YY 0.00166 93 4ZZ 0.00312 94 4XY 0.00646 95 4XZ 0.00532 96 4YZ 0.01200 97 10 H 1S 0.53326 98 2S 0.34344 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 0.68424 107 2PZ 0.71024 108 3S 0.58577 109 3PX 0.31163 110 3PY 0.27241 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 0.52925 119 2S 0.32172 120 15 H 1S 0.53342 121 2S 0.33924 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 0.31161 129 3PY 0.27243 130 3PZ 0.30474 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 0.52925 138 2S 0.32172 139 18 H 1S 0.53342 140 2S 0.33924 141 19 C 1S 1.99194 142 2S 0.71161 143 2PX 0.67633 144 2PY 0.53364 145 2PZ 0.77481 146 3S 0.44897 147 3PX 0.18880 148 3PY 0.10122 149 3PZ 0.28844 150 4XX 0.00762 151 4YY 0.00402 152 4ZZ 0.01050 153 4XY 0.02513 154 4XZ 0.01632 155 4YZ 0.01270 156 20 H 1S 0.54105 157 2S 0.30638 158 21 H 1S 0.54065 159 2S 0.33334 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90461 163 2PY 0.96622 164 2PZ 1.04404 165 3S 1.01132 166 3PX 0.48633 167 3PY 0.56110 168 3PZ 0.60068 169 4XX 0.00299 170 4YY -0.00141 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00583 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90463 178 2PY 0.96625 179 2PZ 1.04402 180 3S 1.01129 181 3PX 0.48633 182 3PY 0.56109 183 3PZ 0.60065 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925825 0.108679 -0.005093 0.511399 0.363410 -0.045552 2 C 0.108679 4.996766 -0.023077 -0.005100 -0.025390 0.001566 3 C -0.005093 -0.023077 4.996713 0.108655 0.001566 -0.025378 4 C 0.511399 -0.005100 0.108655 4.925780 -0.045548 0.363414 5 H 0.363410 -0.025390 0.001566 -0.045548 0.566954 -0.000242 6 H -0.045552 0.001566 -0.025378 0.363414 -0.000242 0.566937 7 C -0.014283 0.567556 -0.040454 -0.027141 -0.000241 0.001155 8 H 0.000046 -0.049076 0.005863 0.000247 -0.000105 0.000012 9 C -0.027130 -0.040451 0.567587 -0.014265 0.001155 -0.000243 10 H 0.000247 0.005863 -0.049076 0.000047 0.000012 -0.000105 11 H 0.000944 0.000197 0.361728 -0.008921 -0.000045 0.000008 12 H -0.008929 0.361728 0.000197 0.000945 0.000006 -0.000045 13 C -0.008675 -0.035088 0.371247 -0.016319 0.000177 -0.002067 14 H 0.000388 0.002206 -0.034291 0.002106 0.000014 -0.000275 15 H 0.000464 0.001628 -0.037709 -0.005289 -0.000511 0.007913 16 C -0.016339 0.371230 -0.035093 -0.008677 -0.002065 0.000178 17 H 0.002107 -0.034289 0.002204 0.000388 -0.000275 0.000014 18 H -0.005288 -0.037708 0.001630 0.000463 0.007913 -0.000510 19 C -0.062513 0.001062 0.001061 -0.062515 0.005511 0.005512 20 H 0.005085 0.000223 0.000223 0.005086 -0.000316 -0.000316 21 H 0.005054 -0.000104 -0.000104 0.005053 0.000721 0.000721 22 O 0.232648 -0.020447 -0.000063 -0.040897 -0.034867 0.002095 23 O -0.040897 -0.000064 -0.020431 0.232665 0.002095 -0.034866 7 8 9 10 11 12 1 C -0.014283 0.000046 -0.027130 0.000247 0.000944 -0.008929 2 C 0.567556 -0.049076 -0.040451 0.005863 0.000197 0.361728 3 C -0.040454 0.005863 0.567587 -0.049076 0.361728 0.000197 4 C -0.027141 0.000247 -0.014265 0.000047 -0.008921 0.000945 5 H -0.000241 -0.000105 0.001155 0.000012 -0.000045 0.000006 6 H 0.001155 0.000012 -0.000243 -0.000105 0.000008 -0.000045 7 C 4.863777 0.366955 0.513826 -0.050071 0.007059 -0.038390 8 H 0.366955 0.612033 -0.050070 -0.007056 -0.000146 -0.007911 9 C 0.513826 -0.050070 4.863713 0.366953 -0.038391 0.007059 10 H -0.050071 -0.007056 0.366953 0.612037 -0.007911 -0.000146 11 H 0.007059 -0.000146 -0.038391 -0.007911 0.610159 -0.000003 12 H -0.038390 -0.007911 0.007059 -0.000146 -0.000003 0.610153 13 C -0.030120 -0.000116 -0.024797 0.005622 -0.053193 0.005215 14 H 0.001826 -0.000002 -0.005805 -0.000064 -0.000542 -0.000109 15 H 0.000899 0.000016 0.003489 -0.000185 -0.001211 -0.000165 16 C -0.024796 0.005622 -0.030116 -0.000116 0.005215 -0.053191 17 H -0.005808 -0.000064 0.001828 -0.000002 -0.000109 -0.000542 18 H 0.003490 -0.000185 0.000899 0.000016 -0.000165 -0.001212 19 C 0.002094 0.000109 0.002092 0.000109 -0.000074 -0.000074 20 H -0.000027 0.000088 -0.000027 0.000088 0.000003 0.000003 21 H 0.000173 0.000002 0.000173 0.000002 0.000000 0.000000 22 O 0.001625 0.000455 0.002492 -0.000013 -0.000014 0.000695 23 O 0.002496 -0.000013 0.001625 0.000454 0.000694 -0.000014 13 14 15 16 17 18 1 C -0.008675 0.000388 0.000464 -0.016339 0.002107 -0.005288 2 C -0.035088 0.002206 0.001628 0.371230 -0.034289 -0.037708 3 C 0.371247 -0.034291 -0.037709 -0.035093 0.002204 0.001630 4 C -0.016319 0.002106 -0.005289 -0.008677 0.000388 0.000463 5 H 0.000177 0.000014 -0.000511 -0.002065 -0.000275 0.007913 6 H -0.002067 -0.000275 0.007913 0.000178 0.000014 -0.000510 7 C -0.030120 0.001826 0.000899 -0.024796 -0.005808 0.003490 8 H -0.000116 -0.000002 0.000016 0.005622 -0.000064 -0.000185 9 C -0.024797 -0.005805 0.003489 -0.030116 0.001828 0.000899 10 H 0.005622 -0.000064 -0.000185 -0.000116 -0.000002 0.000016 11 H -0.053193 -0.000542 -0.001211 0.005215 -0.000109 -0.000165 12 H 0.005215 -0.000109 -0.000165 -0.053191 -0.000542 -0.001212 13 C 5.075078 0.368644 0.356907 0.329144 -0.035153 -0.028744 14 H 0.368644 0.601473 -0.043451 -0.035154 -0.010679 0.004710 15 H 0.356907 -0.043451 0.625251 -0.028742 0.004712 -0.011486 16 C 0.329144 -0.035154 -0.028742 5.075098 0.368641 0.356911 17 H -0.035153 -0.010679 0.004712 0.368641 0.601469 -0.043448 18 H -0.028744 0.004710 -0.011486 0.356911 -0.043448 0.625242 19 C 0.000003 0.000000 -0.000011 0.000003 0.000000 -0.000011 20 H -0.000003 0.000000 -0.000001 -0.000003 0.000000 -0.000001 21 H 0.000003 0.000000 0.000001 0.000003 0.000000 0.000001 22 O 0.000171 -0.000001 -0.000004 0.000367 -0.000024 0.000142 23 O 0.000366 -0.000024 0.000142 0.000172 -0.000001 -0.000004 19 20 21 22 23 1 C -0.062513 0.005085 0.005054 0.232648 -0.040897 2 C 0.001062 0.000223 -0.000104 -0.020447 -0.000064 3 C 0.001061 0.000223 -0.000104 -0.000063 -0.020431 4 C -0.062515 0.005086 0.005053 -0.040897 0.232665 5 H 0.005511 -0.000316 0.000721 -0.034867 0.002095 6 H 0.005512 -0.000316 0.000721 0.002095 -0.034866 7 C 0.002094 -0.000027 0.000173 0.001625 0.002496 8 H 0.000109 0.000088 0.000002 0.000455 -0.000013 9 C 0.002092 -0.000027 0.000173 0.002492 0.001625 10 H 0.000109 0.000088 0.000002 -0.000013 0.000454 11 H -0.000074 0.000003 0.000000 -0.000014 0.000694 12 H -0.000074 0.000003 0.000000 0.000695 -0.000014 13 C 0.000003 -0.000003 0.000003 0.000171 0.000366 14 H 0.000000 0.000000 0.000000 -0.000001 -0.000024 15 H -0.000011 -0.000001 0.000001 -0.000004 0.000142 16 C 0.000003 -0.000003 0.000003 0.000367 0.000172 17 H 0.000000 0.000000 0.000000 -0.000024 -0.000001 18 H -0.000011 -0.000001 0.000001 0.000142 -0.000004 19 C 4.653394 0.370048 0.344925 0.265666 0.265676 20 H 0.370048 0.603086 -0.067650 -0.034083 -0.034084 21 H 0.344925 -0.067650 0.685950 -0.050467 -0.050471 22 O 0.265666 -0.034083 -0.050467 8.198894 -0.046014 23 O 0.265676 -0.034084 -0.050471 -0.046014 8.198823 Mulliken charges: 1 1 C 0.078405 2 C -0.147909 3 C -0.147903 4 C 0.078423 5 H 0.160070 6 H 0.160073 7 C -0.101601 8 H 0.123298 9 C -0.101596 10 H 0.123297 11 H 0.124719 12 H 0.124730 13 C -0.278303 14 H 0.149028 15 H 0.127345 16 C -0.278291 17 H 0.149029 18 H 0.127345 19 C 0.207930 20 H 0.152577 21 H 0.126017 22 O -0.478357 23 O -0.478326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238475 2 C -0.023180 3 C -0.023184 4 C 0.238496 7 C 0.021697 9 C 0.021702 13 C -0.001929 16 C -0.001917 19 C 0.486524 22 O -0.478357 23 O -0.478326 Electronic spatial extent (au): = 1485.1854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0001 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5578 YY= -66.3031 ZZ= -62.1437 XY= 0.0005 XZ= -2.8244 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4437 YY= -2.3015 ZZ= 1.8578 XY= 0.0005 XZ= -2.8244 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7702 YYY= -0.0002 ZZZ= -0.9030 XYY= 4.0793 XXY= -0.0018 XXZ= 0.4496 XZZ= -11.0204 YZZ= -0.0014 YYZ= -2.8067 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9150 YYYY= -453.5197 ZZZZ= -374.8258 XXXY= 0.0070 XXXZ= -18.8610 YYYX= -0.0024 YYYZ= -0.0009 ZZZX= -10.3941 ZZZY= -0.0003 XXYY= -281.2257 XXZZ= -255.2321 YYZZ= -134.5017 XXYZ= 0.0009 YYXZ= -1.1866 ZZXY= 0.0002 N-N= 6.491428119611D+02 E-N=-2.463393333835D+03 KE= 4.958692879303D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168155 29.026271 2 O -19.168142 29.026348 3 O -10.286021 15.888299 4 O -10.237378 15.880865 5 O -10.236770 15.892190 6 O -10.185785 15.881677 7 O -10.185615 15.887773 8 O -10.184998 15.891296 9 O -10.184983 15.885116 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102113 2.290472 13 O -1.006407 2.783784 14 O -0.830583 1.393776 15 O -0.761102 1.732929 16 O -0.735992 1.473513 17 O -0.729960 1.511909 18 O -0.641463 1.871433 19 O -0.607853 1.696581 20 O -0.606736 1.505311 21 O -0.585295 1.405901 22 O -0.528811 1.344186 23 O -0.500667 1.235638 24 O -0.494694 0.988538 25 O -0.470844 1.372449 26 O -0.453096 1.129760 27 O -0.451442 1.558043 28 O -0.439880 1.455827 29 O -0.408474 1.373778 30 O -0.397520 1.222874 31 O -0.388484 1.335292 32 O -0.379534 1.737974 33 O -0.362680 1.577162 34 O -0.351210 2.030591 35 O -0.345827 1.372134 36 O -0.328506 2.080185 37 O -0.322523 1.474558 38 O -0.317249 1.376128 39 O -0.274653 1.485641 40 O -0.196483 1.364422 41 O -0.190513 1.731317 42 V -0.004622 1.485921 43 V 0.015433 1.609520 44 V 0.081000 0.915245 45 V 0.109306 1.687697 46 V 0.112674 1.183802 47 V 0.119651 0.934083 48 V 0.130577 1.027767 49 V 0.133833 1.168554 50 V 0.145662 1.769730 51 V 0.154505 1.476292 52 V 0.169647 1.340506 53 V 0.171652 1.165960 54 V 0.175191 1.480747 55 V 0.180020 1.673953 56 V 0.197235 1.279982 57 V 0.202997 1.210213 58 V 0.212506 2.247384 59 V 0.242897 1.377308 60 V 0.243184 1.426414 61 V 0.247893 1.298382 62 V 0.305768 1.659868 63 V 0.317431 1.461568 64 V 0.328675 1.784415 65 V 0.375847 2.420482 66 V 0.435523 1.974838 67 V 0.470779 1.836042 68 V 0.482679 1.849528 69 V 0.487322 1.723811 70 V 0.505732 1.943546 71 V 0.530409 2.089373 72 V 0.534095 2.108529 73 V 0.546822 2.682778 74 V 0.570175 2.010591 75 V 0.573647 2.105202 76 V 0.582495 1.892925 77 V 0.582920 2.333097 78 V 0.605969 2.037484 79 V 0.626449 1.941507 80 V 0.646686 2.544748 81 V 0.651716 2.585726 82 V 0.680279 2.396440 83 V 0.691776 2.207473 84 V 0.725479 2.419985 85 V 0.738151 2.502933 86 V 0.747101 2.102235 87 V 0.763053 2.595376 88 V 0.804863 2.689987 89 V 0.813023 2.493290 90 V 0.824738 2.636213 91 V 0.835674 2.550294 92 V 0.847811 2.543810 93 V 0.849115 2.717508 94 V 0.859111 2.467596 95 V 0.866605 2.758922 96 V 0.882295 2.477134 97 V 0.888052 2.763382 98 V 0.891083 2.716588 99 V 0.897249 2.420995 100 V 0.904020 2.640403 101 V 0.919498 2.645880 102 V 0.950551 2.581729 103 V 0.962273 2.723140 104 V 0.973368 2.502640 105 V 0.985610 2.701879 106 V 1.011353 2.626859 107 V 1.053422 2.444135 108 V 1.076106 2.863464 109 V 1.120430 2.670209 110 V 1.129663 2.448817 111 V 1.140313 2.491361 112 V 1.148098 2.912474 113 V 1.199609 2.731543 114 V 1.202986 2.410100 115 V 1.251517 2.443003 116 V 1.289948 2.614134 117 V 1.314327 3.088563 118 V 1.329309 2.513698 119 V 1.399922 2.550938 120 V 1.415031 2.593780 121 V 1.441395 2.613797 122 V 1.462970 2.614739 123 V 1.486728 2.665661 124 V 1.533137 2.751261 125 V 1.563843 2.815521 126 V 1.584167 2.784701 127 V 1.628995 2.826463 128 V 1.644017 2.794666 129 V 1.679863 2.875116 130 V 1.732430 2.883870 131 V 1.746851 2.873362 132 V 1.759801 3.108703 133 V 1.792152 3.008167 134 V 1.857990 3.081144 135 V 1.870894 3.167613 136 V 1.893811 3.375221 137 V 1.898634 3.266056 138 V 1.944162 3.272843 139 V 1.961286 3.454043 140 V 1.963136 3.439888 141 V 1.988870 3.731280 142 V 2.013153 3.677575 143 V 2.015457 3.676340 144 V 2.023238 3.500456 145 V 2.059248 3.569058 146 V 2.077811 3.498423 147 V 2.098788 3.469702 148 V 2.113559 3.535441 149 V 2.181243 3.674438 150 V 2.183734 3.631570 151 V 2.237838 3.551374 152 V 2.261892 3.625870 153 V 2.278209 3.580889 154 V 2.279611 3.533951 155 V 2.316273 3.724447 156 V 2.318617 3.591507 157 V 2.372390 3.754104 158 V 2.414587 3.847202 159 V 2.448607 3.809401 160 V 2.459888 3.794924 161 V 2.464068 3.874413 162 V 2.482327 3.840172 163 V 2.510879 4.035269 164 V 2.550425 3.953414 165 V 2.590770 4.382868 166 V 2.633658 4.414818 167 V 2.648735 4.252931 168 V 2.674128 4.230527 169 V 2.691910 4.389554 170 V 2.701511 4.314830 171 V 2.754755 4.306837 172 V 2.767599 4.287625 173 V 2.803440 4.638518 174 V 2.888682 4.501887 175 V 2.896743 4.660062 176 V 2.943393 4.756901 177 V 3.132750 4.935415 178 V 3.137585 4.878549 179 V 4.011888 10.923871 180 V 4.124303 10.774160 181 V 4.127726 10.127371 182 V 4.223118 10.317927 183 V 4.288356 10.231810 184 V 4.360758 10.435598 185 V 4.379892 10.329594 186 V 4.448621 10.394584 187 V 4.509001 10.502722 188 V 4.603246 10.567450 189 V 4.870942 11.529610 Total kinetic energy from orbitals= 4.958692879303D+02 1|1| IMPERIAL COLLEGE-CHWS-287|FTS|RB3LYP|6-31G(d)|C9H12O2|ALS15|07-Fe b-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1 |C,-0.716573391,0.6922749064,-0.8707517694|C,1.1076162342,1.3661724703 ,0.3590571433|C,1.1080450762,-1.3666114263,0.3570991989|C,-0.716606621 ,-0.6911137545,-0.8717300358|H,-0.388578202,1.3473458207,-1.6661984337 |H,-0.3885570233,-1.345116114,-1.6680292003|C,0.7850932916,0.704613964 2,1.5296881914|H,0.3182007534,1.2435694191,2.3502218585|C,0.7853250013 ,-0.7068265239,1.5286664688|H,0.3186120657,-1.2471158598,2.3484263349| H,0.9707747218,-2.4455354414,0.3037941639|H,0.9700430672,2.445132506,0 .3072880909|C,2.1156777298,-0.7782076815,-0.6085865263|H,3.1130296175, -1.1393982741,-0.3221844871|H,1.9443807312,-1.1703672335,-1.620109467| C,2.1155471937,0.7794590023,-0.6073526408|H,3.1127744398,1.1403632469, -0.3201622356|H,1.9443949454,1.1731845677,-1.6182899494|C,-2.578783113 ,-0.0001640705,0.1736155166|H,-2.8770425389,-0.0008665664,1.2257247693 |H,-3.4676927502,0.0002252842,-0.4819945387|O,-1.780572218,1.144108770 4,-0.0936780694|O,-1.7805250116,-1.1439920121,-0.095197383||Version=EM 64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=3.032e-009|RMSF=3.848e-0 06|Dipole=0.0623881,0.0002282,-0.4248618|Quadrupole=0.4503204,-1.71111 89,1.2607986,0.0016784,-2.1264129,-0.0020223|PG=C01 [X(C9H12O2)]||@ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 42 minutes 47.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 10:21:08 2018. 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.716573391,0.6922749064,-0.8707517694 C,0,1.1076162342,1.3661724703,0.3590571433 C,0,1.1080450762,-1.3666114263,0.3570991989 C,0,-0.716606621,-0.6911137545,-0.8717300358 H,0,-0.388578202,1.3473458207,-1.6661984337 H,0,-0.3885570233,-1.345116114,-1.6680292003 C,0,0.7850932916,0.7046139642,1.5296881914 H,0,0.3182007534,1.2435694191,2.3502218585 C,0,0.7853250013,-0.7068265239,1.5286664688 H,0,0.3186120657,-1.2471158598,2.3484263349 H,0,0.9707747218,-2.4455354414,0.3037941639 H,0,0.9700430672,2.445132506,0.3072880909 C,0,2.1156777298,-0.7782076815,-0.6085865263 H,0,3.1130296175,-1.1393982741,-0.3221844871 H,0,1.9443807312,-1.1703672335,-1.620109467 C,0,2.1155471937,0.7794590023,-0.6073526408 H,0,3.1127744398,1.1403632469,-0.3201622356 H,0,1.9443949454,1.1731845677,-1.6182899494 C,0,-2.578783113,-0.0001640705,0.1736155166 H,0,-2.8770425389,-0.0008665664,1.2257247693 H,0,-3.4676927502,0.0002252842,-0.4819945387 O,0,-1.780572218,1.1441087704,-0.0936780694 O,0,-1.7805250116,-1.1439920121,-0.095197383 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3009 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3834 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0814 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3828 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.3012 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.3828 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.5146 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(4,23) 1.3928 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0871 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.4114 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0987 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0983 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0983 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.0936 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.1045 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.4205 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.4205 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.0543 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 88.583 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 102.2644 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 127.2466 calculate D2E/DX2 analytically ! ! A5 A(4,1,22) 108.9514 calculate D2E/DX2 analytically ! ! A6 A(5,1,22) 116.459 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 97.322 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 99.4757 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 94.1923 calculate D2E/DX2 analytically ! ! A10 A(7,2,12) 119.0014 calculate D2E/DX2 analytically ! ! A11 A(7,2,16) 120.6672 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 115.9482 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 97.3144 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 99.4826 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 94.1865 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 119.0007 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 120.6702 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 115.9487 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 107.0461 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 127.2495 calculate D2E/DX2 analytically ! ! A21 A(1,4,23) 108.9516 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 88.5761 calculate D2E/DX2 analytically ! ! A23 A(3,4,23) 102.2692 calculate D2E/DX2 analytically ! ! A24 A(6,4,23) 116.4623 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 120.1315 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 118.5404 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 119.7622 calculate D2E/DX2 analytically ! ! A28 A(3,9,7) 118.5419 calculate D2E/DX2 analytically ! ! A29 A(3,9,10) 120.1304 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 119.7617 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 108.0583 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 110.1648 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8252 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3232 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.1842 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.9633 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8255 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 108.0576 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 110.165 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 109.1842 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.9629 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3238 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 110.5831 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 109.5604 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 109.5612 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 109.8916 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 109.8898 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 107.2927 calculate D2E/DX2 analytically ! ! A49 A(1,22,19) 105.8372 calculate D2E/DX2 analytically ! ! A50 A(4,23,19) 105.8389 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.0886 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -178.2215 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 64.5825 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 174.1785 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 53.0456 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -64.1504 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,7) 57.3882 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,12) -63.7447 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,16) 179.0593 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0077 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -101.5737 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,23) 109.887 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 101.5731 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0071 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,23) -148.5321 calculate D2E/DX2 analytically ! ! D16 D(22,1,4,3) -109.9009 calculate D2E/DX2 analytically ! ! D17 D(22,1,4,6) 148.5332 calculate D2E/DX2 analytically ! ! D18 D(22,1,4,23) -0.0061 calculate D2E/DX2 analytically ! ! D19 D(2,1,22,19) -123.7925 calculate D2E/DX2 analytically ! ! D20 D(4,1,22,19) -10.715 calculate D2E/DX2 analytically ! ! D21 D(5,1,22,19) 141.6234 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -99.6745 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) 66.0265 calculate D2E/DX2 analytically ! ! D24 D(12,2,7,8) 5.4554 calculate D2E/DX2 analytically ! ! D25 D(12,2,7,9) 171.1563 calculate D2E/DX2 analytically ! ! D26 D(16,2,7,8) 161.0092 calculate D2E/DX2 analytically ! ! D27 D(16,2,7,9) -33.2898 calculate D2E/DX2 analytically ! ! D28 D(1,2,16,13) -69.5214 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,17) 169.6669 calculate D2E/DX2 analytically ! ! D30 D(1,2,16,18) 55.0943 calculate D2E/DX2 analytically ! ! D31 D(7,2,16,13) 31.55 calculate D2E/DX2 analytically ! ! D32 D(7,2,16,17) -89.2618 calculate D2E/DX2 analytically ! ! D33 D(7,2,16,18) 156.1657 calculate D2E/DX2 analytically ! ! D34 D(12,2,16,13) -172.1862 calculate D2E/DX2 analytically ! ! D35 D(12,2,16,17) 67.0021 calculate D2E/DX2 analytically ! ! D36 D(12,2,16,18) -47.5704 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,1) 57.1016 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,6) -174.1668 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,23) -57.3744 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) 178.2335 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,6) -53.0349 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,23) 63.7575 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,1) -64.5701 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,6) 64.1615 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,23) -179.0461 calculate D2E/DX2 analytically ! ! D46 D(4,3,9,7) -66.0206 calculate D2E/DX2 analytically ! ! D47 D(4,3,9,10) 99.6802 calculate D2E/DX2 analytically ! ! D48 D(11,3,9,7) -171.1538 calculate D2E/DX2 analytically ! ! D49 D(11,3,9,10) -5.4531 calculate D2E/DX2 analytically ! ! D50 D(13,3,9,7) 33.2847 calculate D2E/DX2 analytically ! ! D51 D(13,3,9,10) -161.0145 calculate D2E/DX2 analytically ! ! D52 D(4,3,13,14) -169.66 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,15) -55.0878 calculate D2E/DX2 analytically ! ! D54 D(4,3,13,16) 69.5281 calculate D2E/DX2 analytically ! ! D55 D(9,3,13,14) 89.2807 calculate D2E/DX2 analytically ! ! D56 D(9,3,13,15) -156.1471 calculate D2E/DX2 analytically ! ! D57 D(9,3,13,16) -31.5312 calculate D2E/DX2 analytically ! ! D58 D(11,3,13,14) -66.9904 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,15) 47.5819 calculate D2E/DX2 analytically ! ! D60 D(11,3,13,16) 172.1977 calculate D2E/DX2 analytically ! ! D61 D(1,4,23,19) 10.7251 calculate D2E/DX2 analytically ! ! D62 D(3,4,23,19) 123.7955 calculate D2E/DX2 analytically ! ! D63 D(6,4,23,19) -141.6249 calculate D2E/DX2 analytically ! ! D64 D(2,7,9,3) -0.0006 calculate D2E/DX2 analytically ! ! D65 D(2,7,9,10) -165.7554 calculate D2E/DX2 analytically ! ! D66 D(8,7,9,3) 165.7544 calculate D2E/DX2 analytically ! ! D67 D(8,7,9,10) -0.0004 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0118 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.1552 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -124.1903 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.1794 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0125 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.6421 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 124.1665 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.6665 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0119 calculate D2E/DX2 analytically ! ! D77 D(20,19,22,1) 136.1286 calculate D2E/DX2 analytically ! ! D78 D(21,19,22,1) -102.1811 calculate D2E/DX2 analytically ! ! D79 D(23,19,22,1) 17.263 calculate D2E/DX2 analytically ! ! D80 D(20,19,23,4) -136.1319 calculate D2E/DX2 analytically ! ! D81 D(21,19,23,4) 102.1783 calculate D2E/DX2 analytically ! ! D82 D(22,19,23,4) -17.2668 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 -0.716573 0.692275 -0.870752 2 6 0 1.107616 1.366172 0.359057 3 6 0 1.108045 -1.366611 0.357099 4 6 0 -0.716607 -0.691114 -0.871730 5 1 0 -0.388578 1.347346 -1.666198 6 1 0 -0.388557 -1.345116 -1.668029 7 6 0 0.785093 0.704614 1.529688 8 1 0 0.318201 1.243569 2.350222 9 6 0 0.785325 -0.706827 1.528666 10 1 0 0.318612 -1.247116 2.348426 11 1 0 0.970775 -2.445535 0.303794 12 1 0 0.970043 2.445133 0.307288 13 6 0 2.115678 -0.778208 -0.608587 14 1 0 3.113030 -1.139398 -0.322184 15 1 0 1.944381 -1.170367 -1.620109 16 6 0 2.115547 0.779459 -0.607353 17 1 0 3.112774 1.140363 -0.320162 18 1 0 1.944395 1.173185 -1.618290 19 6 0 -2.578783 -0.000164 0.173616 20 1 0 -2.877043 -0.000867 1.225725 21 1 0 -3.467693 0.000225 -0.481995 22 8 0 -1.780572 1.144109 -0.093678 23 8 0 -1.780525 -1.143992 -0.095197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.300921 0.000000 3 C 3.012617 2.732785 0.000000 4 C 1.383389 3.012483 2.301233 0.000000 5 H 1.081404 2.518057 3.701240 2.212261 0.000000 6 H 2.212286 3.701175 2.518219 1.081401 2.692463 7 C 2.831478 1.382772 2.401924 3.157526 3.464722 8 H 3.427733 2.145448 3.377786 3.898051 4.079453 9 C 3.157593 2.401912 1.382763 2.831598 3.975529 10 H 3.898199 3.377779 2.145429 3.427860 4.832035 11 H 3.751341 3.814564 1.088927 2.703166 4.484937 12 H 2.702769 1.088927 3.814566 3.751121 2.635458 13 C 3.201983 2.559470 1.514626 2.845815 3.450771 14 H 4.280399 3.280801 2.129088 3.894749 4.500170 15 H 3.333414 3.324351 2.155765 2.805461 3.432740 16 C 2.845679 1.514630 2.559462 3.202120 2.777462 17 H 3.894591 2.129082 3.280632 4.280502 3.756877 18 H 2.805502 2.155770 3.324486 3.333750 2.339955 19 C 2.244549 3.935836 3.936184 2.244518 3.161913 20 H 3.089221 4.300862 4.301243 3.089214 4.046400 21 H 2.863341 4.848364 4.848680 2.863271 3.563428 22 O 1.392871 2.931879 3.853703 2.259520 2.109922 23 O 2.259503 3.853392 2.932229 1.392847 3.257656 6 7 8 9 10 6 H 0.000000 7 C 3.975455 0.000000 8 H 4.831888 1.087077 0.000000 9 C 3.464719 1.411441 2.167303 0.000000 10 H 4.079413 2.167299 2.490686 1.087079 0.000000 11 H 2.635677 3.385371 4.268866 2.134903 2.458057 12 H 4.484825 2.134918 2.458095 3.385370 4.268876 13 C 2.777588 2.922573 4.009121 2.518488 3.491883 14 H 3.756957 3.499872 4.542176 3.005158 3.866851 15 H 2.339964 3.844571 4.922914 3.387192 4.289323 16 C 3.450999 2.518462 3.491862 2.922518 4.009066 17 H 4.500408 3.004983 3.866684 3.499614 4.541890 18 H 3.433217 3.387227 4.289353 3.844635 4.922993 19 C 3.161905 3.694768 3.831058 3.694964 3.831395 20 H 4.046403 3.741836 3.608697 3.742070 3.609128 21 H 3.563383 4.757018 4.888798 4.757188 4.889095 22 O 3.257688 3.067754 3.222947 3.555530 4.011035 23 O 2.109935 3.555277 4.010633 3.067839 3.223090 11 12 13 14 15 11 H 0.000000 12 H 4.890669 0.000000 13 C 2.218834 3.541359 0.000000 14 H 2.585943 4.223445 1.098725 0.000000 15 H 2.505068 4.211417 1.098322 1.746800 0.000000 16 C 3.541367 2.218832 1.557667 2.181354 2.203814 17 H 4.223287 2.586004 2.181354 2.279762 2.897323 18 H 4.211589 2.505008 2.203808 2.897177 2.343553 19 C 4.312325 4.311787 4.822360 5.825839 5.004581 20 H 4.651028 4.650431 5.375520 6.290727 5.719495 21 H 5.128275 5.127771 5.638795 6.680583 5.652975 22 O 4.540203 3.069091 4.375065 5.404994 4.643497 23 O 3.069668 4.539761 3.946867 4.898818 4.025044 16 17 18 19 20 16 C 0.000000 17 H 1.098723 0.000000 18 H 1.098320 1.746804 0.000000 19 C 4.822288 5.825671 5.004679 0.000000 20 H 5.375410 6.290475 5.719535 1.093569 0.000000 21 H 5.638749 6.680468 5.653114 1.104529 1.806979 22 O 3.946717 4.898587 4.025005 1.420545 2.062532 23 O 4.375082 5.404930 4.643721 1.420499 2.062504 21 22 23 21 H 0.000000 22 O 2.075002 0.000000 23 O 2.074941 2.288101 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 -0.755806 0.691735 -0.889822 2 6 0 1.102671 1.366357 0.287117 3 6 0 1.103073 -1.366428 0.286783 4 6 0 -0.755852 -0.691654 -0.889970 5 1 0 -0.450611 1.346328 -1.694681 6 1 0 -0.450614 -1.346135 -1.694900 7 6 0 0.813635 0.705501 1.466857 8 1 0 0.370302 1.244951 2.300036 9 6 0 0.813853 -0.705939 1.466674 10 1 0 0.370688 -1.245735 2.299720 11 1 0 0.964352 -2.445382 0.238056 12 1 0 0.963668 2.445287 0.238642 13 6 0 2.082780 -0.778608 -0.707568 14 1 0 3.087890 -1.139634 -0.449479 15 1 0 1.882741 -1.171372 -1.713565 16 6 0 2.082668 0.779059 -0.707263 17 1 0 3.087668 1.140128 -0.448814 18 1 0 1.882782 1.172180 -1.713150 19 6 0 -2.587500 -0.000067 0.207587 20 1 0 -2.855666 -0.000137 1.267766 21 1 0 -3.494726 -0.000064 -0.422434 22 8 0 -1.797240 1.144041 -0.083023 23 8 0 -1.797212 -1.144060 -0.083173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534037 0.9990338 0.9274165 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.428265559836 1.307190056189 -1.681519018044 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 -1.428265559836 1.307190056189 -1.681519018044 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 -1.428265559836 1.307190056189 -1.681519018044 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.428265559836 1.307190056189 -1.681519018044 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.083746850517 2.582040629620 0.542572665769 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 2.083746850517 2.582040629620 0.542572665769 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 2.083746850517 2.582040629620 0.542572665769 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.083746850517 2.582040629620 0.542572665769 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.084506390474 -2.582173810131 0.541942038831 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 2.084506390474 -2.582173810131 0.541942038831 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 2.084506390474 -2.582173810131 0.541942038831 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.084506390474 -2.582173810131 0.541942038831 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.428353213161 -1.307036285915 -1.681800441745 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 -1.428353213161 -1.307036285915 -1.681800441745 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 -1.428353213161 -1.307036285915 -1.681800441745 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.428353213161 -1.307036285915 -1.681800441745 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.851531737789 2.544190689814 -3.202483415990 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 -0.851531737789 2.544190689814 -3.202483415990 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.851536220281 -2.543826149532 -3.202897469421 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 -0.851536220281 -2.543826149532 -3.202897469421 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.537547902908 1.333204557549 2.771957655675 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 1.537547902908 1.333204557549 2.771957655675 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 1.537547902908 1.333204557549 2.771957655675 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.537547902908 1.333204557549 2.771957655675 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.699769230815 2.352616417823 4.346437337314 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 0.699769230815 2.352616417823 4.346437337314 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.537958933693 -1.334032098579 2.771611610335 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 1.537958933693 -1.334032098579 2.771611610335 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 1.537958933693 -1.334032098579 2.771611610335 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.537958933693 -1.334032098579 2.771611610335 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.700499539971 -2.354097835245 4.345840632921 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 0.700499539971 -2.354097835245 4.345840632921 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.822360310415 -4.621102981002 0.449861240568 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 1.822360310415 -4.621102981002 0.449861240568 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.821068124012 4.620922351513 0.450968885884 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 1.821068124012 4.620922351513 0.450968885884 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.935884214602 -1.471356671692 -1.337109530104 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 3.935884214602 -1.471356671692 -1.337109530104 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 3.935884214602 -1.471356671692 -1.337109530104 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.935884214602 -1.471356671692 -1.337109530104 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 5.835266782410 -2.153595997157 -0.849391369162 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 5.835266782410 -2.153595997157 -0.849391369162 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 3.557864141832 -2.213572816889 -3.238169450849 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 3.557864141832 -2.213572816889 -3.238169450849 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 3.935672781810 1.472207636843 -1.336533554592 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 3.935672781810 1.472207636843 -1.336533554592 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 3.935672781810 1.472207636843 -1.336533554592 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 3.935672781810 1.472207636843 -1.336533554592 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 5.834847846887 2.154530444556 -0.848136223503 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 5.834847846887 2.154530444556 -0.848136223503 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 3.557941881518 2.215099530153 -3.237383914171 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 3.557941881518 2.215099530153 -3.237383914171 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 -4.889666684198 -0.000125760315 0.392282249601 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 C19 Shell 54 SP 3 bf 142 - 145 -4.889666684198 -0.000125760315 0.392282249601 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 C19 Shell 55 SP 1 bf 146 - 149 -4.889666684198 -0.000125760315 0.392282249601 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 -4.889666684198 -0.000125760315 0.392282249601 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -5.396426682327 -0.000259546697 2.395730766478 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -5.396426682327 -0.000259546697 2.395730766478 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.604075183304 -0.000120795272 -0.798284505307 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.604075183304 -0.000120795272 -0.798284505307 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.396291523085 2.161924091765 -0.156889916301 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 O22 Shell 62 SP 3 bf 161 - 164 -3.396291523085 2.161924091765 -0.156889916301 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 O22 Shell 63 SP 1 bf 165 - 168 -3.396291523085 2.161924091765 -0.156889916301 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.396291523085 2.161924091765 -0.156889916301 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.396238193792 -2.161960695949 -0.157174404839 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 O23 Shell 66 SP 3 bf 176 - 179 -3.396238193792 -2.161960695949 -0.157174404839 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 O23 Shell 67 SP 1 bf 180 - 183 -3.396238193792 -2.161960695949 -0.157174404839 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.396238193792 -2.161960695949 -0.157174404839 0.8000000000D+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 649.1428119611 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_guessts_tsberny_b3lyp.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=164757868. 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) = -500.490586541 A.U. after 1 cycles NFock= 1 Conv=0.29D-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. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.84D-13 9.71D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.53D-16 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 406 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 -- -19.16816 -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 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01135 Alpha virt. eigenvalues -- 1.05342 1.07611 1.12043 1.12966 1.14031 Alpha virt. eigenvalues -- 1.14810 1.19961 1.20299 1.25152 1.28995 Alpha virt. eigenvalues -- 1.31433 1.32931 1.39992 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56384 1.58417 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67986 1.73243 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79215 1.85799 1.87089 1.89381 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02324 2.05925 2.07781 Alpha virt. eigenvalues -- 2.09879 2.11356 2.18124 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27821 2.27961 2.31627 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44861 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51088 2.55043 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76760 2.80344 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13759 4.01189 4.12430 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37989 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87094 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00001 0.00000 -0.00012 0.70152 0.70289 2 2S 0.00001 0.00029 -0.00037 0.03457 0.03564 3 2PX 0.00010 -0.00024 -0.00006 -0.00042 -0.00032 4 2PY 0.00000 0.00015 0.00013 0.00028 -0.00007 5 2PZ -0.00007 0.00022 0.00003 0.00052 0.00061 6 3S 0.00059 -0.00201 0.00100 -0.00726 -0.01891 7 3PX -0.00067 0.00091 -0.00084 -0.00005 -0.00002 8 3PY 0.00011 -0.00067 -0.00051 -0.00056 0.00447 9 3PZ 0.00059 -0.00085 0.00071 -0.00060 -0.00249 10 4XX -0.00004 0.00009 0.00012 -0.00638 -0.00612 11 4YY -0.00013 0.00007 -0.00003 -0.00642 -0.00590 12 4ZZ -0.00006 0.00003 -0.00006 -0.00634 -0.00608 13 4XY -0.00001 -0.00007 0.00004 -0.00009 0.00004 14 4XZ 0.00003 -0.00007 -0.00017 -0.00020 -0.00020 15 4YZ 0.00002 0.00007 0.00001 -0.00008 -0.00001 16 2 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 17 2S 0.00003 -0.00013 0.00008 -0.00040 -0.00093 18 2PX 0.00000 -0.00005 -0.00004 0.00006 0.00005 19 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 20 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00040 0.00096 -0.00054 0.00142 0.00418 22 3PX 0.00005 0.00014 0.00018 -0.00077 -0.00117 23 3PY 0.00019 -0.00038 0.00038 -0.00027 -0.00133 24 3PZ -0.00004 -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 0.00000 0.00003 -0.00009 0.00025 32 2S -0.00014 -0.00002 0.00008 -0.00040 0.00093 33 2PX -0.00005 -0.00002 -0.00004 0.00006 -0.00005 34 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 35 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 36 3S 0.00104 -0.00004 -0.00054 0.00143 -0.00417 37 3PX 0.00011 0.00009 0.00018 -0.00077 0.00116 38 3PY 0.00042 -0.00004 -0.00038 0.00028 -0.00133 39 3PZ -0.00028 -0.00015 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 41 4YY -0.00001 -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 -0.00001 -0.00002 0.00000 0.00001 46 4 C 1S 0.00001 -0.00001 -0.00012 0.70255 -0.70186 47 2S 0.00027 0.00012 -0.00037 0.03463 -0.03559 48 2PX -0.00026 0.00000 -0.00006 -0.00042 0.00032 49 2PY -0.00014 -0.00005 -0.00013 -0.00028 -0.00007 50 2PZ 0.00022 0.00001 0.00003 0.00052 -0.00061 51 3S -0.00209 -0.00015 0.00100 -0.00728 0.01890 52 3PX 0.00109 -0.00030 -0.00084 -0.00005 0.00002 53 3PY 0.00066 0.00014 0.00051 0.00055 0.00447 54 3PZ -0.00101 0.00025 0.00071 -0.00060 0.00249 55 4XX 0.00010 -0.00001 0.00012 -0.00639 0.00611 56 4YY 0.00011 -0.00009 -0.00003 -0.00643 0.00589 57 4ZZ 0.00005 -0.00004 -0.00006 -0.00635 0.00607 58 4XY 0.00007 0.00004 -0.00004 0.00009 0.00004 59 4XZ -0.00007 0.00000 -0.00017 -0.00020 0.00020 60 4YZ -0.00006 -0.00004 -0.00001 0.00008 -0.00001 61 5 H 1S 0.00005 0.00010 0.00006 -0.00027 -0.00008 62 2S 0.00010 0.00002 0.00031 0.00163 0.00089 63 6 H 1S 0.00008 0.00008 0.00006 -0.00027 0.00008 64 2S -0.00001 0.00010 0.00031 0.00163 -0.00088 65 7 C 1S -0.00001 0.00002 -0.00001 -0.00016 -0.00014 66 2S -0.00006 0.00006 -0.00003 -0.00021 -0.00032 67 2PX 0.00002 -0.00007 0.00004 0.00009 0.00005 68 2PY 0.00000 0.00001 0.00001 0.00005 -0.00002 69 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 70 3S 0.00074 -0.00063 0.00056 0.00021 0.00042 71 3PX -0.00006 0.00008 -0.00004 -0.00015 -0.00041 72 3PY -0.00022 0.00019 0.00012 -0.00018 -0.00110 73 3PZ -0.00021 0.00026 -0.00013 -0.00010 0.00054 74 4XX -0.00004 0.00008 -0.00003 -0.00015 -0.00015 75 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 76 4ZZ -0.00001 0.00003 0.00000 -0.00014 -0.00013 77 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 78 4XZ 0.00000 0.00002 -0.00002 0.00003 0.00002 79 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00001 80 8 H 1S -0.00002 0.00004 -0.00003 0.00005 -0.00002 81 2S 0.00003 -0.00005 -0.00005 -0.00014 -0.00013 82 9 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 83 2S 0.00007 -0.00003 -0.00003 -0.00021 0.00032 84 2PX -0.00007 -0.00001 0.00004 0.00009 -0.00005 85 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00002 86 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 87 3S -0.00085 0.00047 0.00056 0.00021 -0.00042 88 3PX 0.00009 -0.00003 -0.00004 -0.00015 0.00041 89 3PY -0.00025 0.00014 -0.00012 0.00018 -0.00110 90 3PZ 0.00032 -0.00011 -0.00013 -0.00010 -0.00054 91 4XX 0.00009 -0.00001 -0.00003 -0.00015 0.00015 92 4YY 0.00005 0.00000 -0.00001 -0.00013 0.00013 93 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 94 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 95 4XZ 0.00002 0.00000 -0.00002 0.00003 -0.00002 96 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 97 10 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 98 2S -0.00006 0.00001 -0.00005 -0.00014 0.00013 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 100 2S 0.00007 0.00000 -0.00012 -0.00011 0.00006 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 102 2S -0.00003 0.00006 -0.00012 -0.00010 -0.00006 103 13 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 104 2S 0.00013 0.00000 -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 0.00000 0.00000 0.00005 0.00002 108 3S -0.00096 0.00007 0.00003 0.00021 0.00052 109 3PX 0.00046 -0.00008 -0.00022 -0.00031 0.00031 110 3PY -0.00009 0.00015 0.00017 -0.00004 0.00019 111 3PZ -0.00017 -0.00002 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 0.00004 114 4ZZ 0.00002 0.00000 -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 0.00001 0.00001 0.00002 0.00000 -0.00004 119 2S -0.00009 0.00004 0.00011 0.00031 -0.00036 120 15 H 1S 0.00007 -0.00001 -0.00002 -0.00003 0.00004 121 2S -0.00003 0.00001 0.00007 -0.00036 0.00027 122 16 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 123 2S -0.00005 0.00012 -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 0.00000 -0.00002 0.00000 0.00005 -0.00002 127 3S 0.00041 -0.00087 0.00003 0.00021 -0.00052 128 3PX -0.00024 0.00041 -0.00022 -0.00031 -0.00031 129 3PY -0.00017 0.00003 -0.00017 0.00004 0.00019 130 3PZ 0.00004 -0.00017 0.00006 -0.00029 -0.00052 131 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 132 4YY 0.00000 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 0.00000 0.00003 -0.00002 0.00002 0.00001 136 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 137 17 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 138 2S 0.00007 -0.00007 0.00011 0.00031 0.00036 139 18 H 1S -0.00003 0.00006 -0.00002 -0.00003 -0.00004 140 2S 0.00002 -0.00002 0.00007 -0.00036 -0.00027 141 19 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 142 2S 0.00021 0.00030 0.04865 -0.00053 0.00000 143 2PX 0.00015 0.00022 0.00093 0.00014 0.00000 144 2PY -0.00036 0.00025 0.00000 0.00000 -0.00006 145 2PZ -0.00004 -0.00006 -0.00040 -0.00001 0.00000 146 3S -0.00157 -0.00228 -0.01346 0.00269 0.00000 147 3PX -0.00046 -0.00067 -0.00021 0.00125 0.00000 148 3PY 0.00097 -0.00067 0.00000 0.00000 -0.00003 149 3PZ 0.00006 0.00009 0.00041 -0.00115 0.00000 150 4XX 0.00008 0.00012 -0.00874 0.00018 0.00000 151 4YY 0.00021 0.00031 -0.00875 0.00004 0.00000 152 4ZZ 0.00002 0.00002 -0.00880 -0.00009 0.00000 153 4XY -0.00016 0.00011 0.00000 0.00000 0.00004 154 4XZ -0.00003 -0.00005 -0.00006 -0.00017 0.00000 155 4YZ 0.00005 -0.00003 0.00000 0.00000 -0.00006 156 20 H 1S 0.00010 0.00014 -0.00017 -0.00001 0.00000 157 2S 0.00008 0.00011 0.00248 0.00023 0.00000 158 21 H 1S 0.00007 0.00011 -0.00010 -0.00021 0.00000 159 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 160 22 O 1S -0.17857 0.97651 -0.00006 -0.00003 -0.00013 161 2S -0.00456 0.02534 0.00005 0.00011 -0.00031 162 2PX -0.00003 0.00012 0.00010 -0.00010 -0.00007 163 2PY 0.00018 -0.00086 0.00000 -0.00004 0.00003 164 2PZ 0.00006 -0.00031 -0.00005 0.00003 0.00003 165 3S -0.00262 0.01289 0.00094 -0.00008 0.00324 166 3PX -0.00012 0.00029 -0.00058 0.00043 0.00052 167 3PY -0.00002 -0.00039 0.00045 0.00072 -0.00023 168 3PZ 0.00012 -0.00018 0.00039 0.00015 -0.00001 169 4XX 0.00148 -0.00808 -0.00014 -0.00015 -0.00034 170 4YY 0.00146 -0.00816 -0.00049 -0.00001 -0.00036 171 4ZZ 0.00152 -0.00806 0.00005 -0.00005 -0.00033 172 4XY 0.00001 -0.00003 -0.00025 0.00004 0.00016 173 4XZ 0.00001 0.00003 0.00017 0.00030 0.00037 174 4YZ 0.00000 -0.00001 0.00004 -0.00014 -0.00014 175 23 O 1S 0.97651 0.17858 -0.00006 -0.00003 0.00013 176 2S 0.02532 0.00471 0.00005 0.00011 0.00031 177 2PX 0.00013 0.00001 0.00010 -0.00010 0.00007 178 2PY 0.00087 0.00013 0.00000 0.00004 0.00003 179 2PZ -0.00031 -0.00005 -0.00005 0.00003 -0.00003 180 3S 0.01299 0.00211 0.00094 -0.00008 -0.00324 181 3PX 0.00031 -0.00001 -0.00058 0.00043 -0.00052 182 3PY 0.00036 0.00016 -0.00045 -0.00072 -0.00023 183 3PZ -0.00021 0.00005 0.00039 0.00015 0.00001 184 4XX -0.00809 -0.00147 -0.00014 -0.00015 0.00034 185 4YY -0.00814 -0.00153 -0.00049 -0.00001 0.00036 186 4ZZ -0.00808 -0.00143 0.00005 -0.00005 0.00033 187 4XY 0.00003 0.00000 0.00025 -0.00004 0.00016 188 4XZ 0.00002 0.00002 0.00017 0.00030 -0.00037 189 4YZ 0.00001 0.00000 -0.00004 0.00014 -0.00014 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 0.00001 -0.00002 -0.00020 -0.00011 0.00001 2 2S -0.00010 -0.00020 -0.00134 -0.00052 -0.00027 3 2PX -0.00011 -0.00009 -0.00016 -0.00008 -0.00007 4 2PY -0.00003 -0.00006 -0.00008 0.00005 0.00017 5 2PZ 0.00003 0.00005 -0.00009 -0.00002 -0.00020 6 3S 0.00045 0.00068 0.00981 0.00220 0.00074 7 3PX 0.00067 0.00176 0.00019 0.00036 -0.00033 8 3PY 0.00016 0.00022 -0.00198 0.00066 -0.00042 9 3PZ -0.00042 -0.00129 0.00399 0.00071 0.00096 10 4XX -0.00009 -0.00011 -0.00002 0.00000 -0.00015 11 4YY -0.00007 -0.00013 -0.00026 -0.00014 -0.00014 12 4ZZ -0.00012 -0.00011 -0.00021 -0.00010 -0.00015 13 4XY 0.00004 -0.00003 -0.00004 0.00006 -0.00003 14 4XZ 0.00006 0.00007 0.00000 0.00006 -0.00005 15 4YZ -0.00005 -0.00004 -0.00001 0.00008 0.00006 16 2 C 1S 0.10491 0.13980 0.70596 0.67614 -0.01366 17 2S 0.00511 0.00704 0.03679 0.03387 -0.00087 18 2PX -0.00010 0.00002 -0.00015 -0.00003 -0.00002 19 2PY 0.00007 -0.00006 -0.00052 -0.00011 0.00007 20 2PZ 0.00007 -0.00009 -0.00021 -0.00010 -0.00022 21 3S 0.00061 0.00023 -0.02324 -0.01227 0.00247 22 3PX 0.00118 0.00128 -0.00034 -0.00003 -0.00029 23 3PY -0.00039 -0.00038 0.00690 0.00101 -0.00054 24 3PZ -0.00130 -0.00140 -0.00021 0.00032 0.00129 25 4XX -0.00117 -0.00142 -0.00605 -0.00622 0.00008 26 4YY -0.00099 -0.00132 -0.00587 -0.00599 0.00013 27 4ZZ -0.00114 -0.00135 -0.00594 -0.00602 -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 0.10611 -0.13800 -0.67051 0.71149 -0.01377 32 2S 0.00517 -0.00695 -0.03501 0.03572 -0.00088 33 2PX -0.00010 -0.00003 0.00015 -0.00004 -0.00002 34 2PY -0.00007 -0.00006 -0.00052 0.00014 -0.00007 35 2PZ 0.00007 0.00009 0.00021 -0.00011 -0.00022 36 3S 0.00063 -0.00023 0.02258 -0.01344 0.00250 37 3PX 0.00119 -0.00127 0.00033 -0.00004 -0.00029 38 3PY 0.00040 -0.00038 0.00684 -0.00136 0.00055 39 3PZ -0.00132 0.00138 0.00023 0.00031 0.00130 40 4XX -0.00118 0.00140 0.00572 -0.00653 0.00008 41 4YY -0.00100 0.00130 0.00556 -0.00628 0.00013 42 4ZZ -0.00115 0.00133 0.00563 -0.00632 -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 0.00001 0.00002 0.00020 -0.00012 0.00001 47 2S -0.00010 0.00020 0.00131 -0.00059 -0.00027 48 2PX -0.00011 0.00009 0.00015 -0.00009 -0.00007 49 2PY 0.00004 -0.00006 -0.00008 -0.00005 -0.00017 50 2PZ 0.00003 -0.00005 0.00009 -0.00003 -0.00020 51 3S 0.00045 -0.00068 -0.00969 0.00270 0.00078 52 3PX 0.00069 -0.00175 -0.00017 0.00037 -0.00034 53 3PY -0.00016 0.00022 -0.00201 -0.00056 0.00044 54 3PZ -0.00044 0.00128 -0.00395 0.00092 0.00098 55 4XX -0.00009 0.00011 0.00002 0.00000 -0.00015 56 4YY -0.00007 0.00013 0.00025 -0.00015 -0.00014 57 4ZZ -0.00012 0.00011 0.00020 -0.00011 -0.00016 58 4XY -0.00004 -0.00003 -0.00004 -0.00006 0.00003 59 4XZ 0.00006 -0.00007 0.00000 0.00006 -0.00006 60 4YZ 0.00005 -0.00004 -0.00002 -0.00008 -0.00006 61 5 H 1S -0.00006 -0.00024 -0.00014 -0.00012 0.00007 62 2S -0.00056 -0.00085 0.00057 -0.00024 0.00049 63 6 H 1S -0.00006 0.00024 0.00014 -0.00013 0.00008 64 2S -0.00057 0.00084 -0.00058 -0.00021 0.00049 65 7 C 1S 0.00170 0.00237 0.01331 0.01305 0.69897 66 2S -0.00016 -0.00012 0.00039 0.00033 0.03476 67 2PX -0.00008 -0.00004 -0.00012 -0.00008 -0.00014 68 2PY 0.00005 -0.00007 -0.00012 -0.00009 0.00011 69 2PZ 0.00013 0.00012 -0.00003 0.00014 -0.00024 70 3S 0.00108 0.00157 0.00945 0.00285 -0.00776 71 3PX 0.00017 0.00023 0.00201 0.00037 0.00012 72 3PY 0.00017 0.00036 -0.00024 0.00050 -0.00069 73 3PZ -0.00065 -0.00122 -0.00510 -0.00125 0.00107 74 4XX -0.00012 -0.00009 -0.00014 -0.00020 -0.00668 75 4YY -0.00005 -0.00011 -0.00025 -0.00019 -0.00672 76 4ZZ -0.00008 -0.00007 -0.00019 -0.00023 -0.00656 77 4XY -0.00003 -0.00006 -0.00004 -0.00002 -0.00002 78 4XZ -0.00004 -0.00002 0.00002 0.00003 -0.00010 79 4YZ -0.00004 0.00001 0.00010 0.00016 0.00001 80 8 H 1S -0.00001 -0.00001 0.00005 -0.00008 -0.00030 81 2S 0.00027 0.00029 0.00097 0.00021 0.00136 82 9 C 1S 0.00172 -0.00234 -0.01263 0.01372 0.70459 83 2S -0.00016 0.00012 -0.00038 0.00035 0.03504 84 2PX -0.00008 0.00004 0.00011 -0.00008 -0.00014 85 2PY -0.00005 -0.00007 -0.00012 0.00009 -0.00011 86 2PZ 0.00013 -0.00012 0.00004 0.00014 -0.00024 87 3S 0.00109 -0.00155 -0.00929 0.00333 -0.00790 88 3PX 0.00017 -0.00023 -0.00199 0.00047 0.00012 89 3PY -0.00018 0.00036 -0.00027 -0.00048 0.00067 90 3PZ -0.00066 0.00121 0.00503 -0.00151 0.00109 91 4XX -0.00012 0.00009 0.00013 -0.00021 -0.00673 92 4YY -0.00005 0.00011 0.00024 -0.00020 -0.00677 93 4ZZ -0.00008 0.00007 0.00018 -0.00024 -0.00661 94 4XY 0.00003 -0.00005 -0.00004 0.00002 0.00002 95 4XZ -0.00004 0.00002 -0.00002 0.00003 -0.00010 96 4YZ 0.00004 0.00002 0.00009 -0.00016 -0.00001 97 10 H 1S -0.00001 0.00001 -0.00006 -0.00008 -0.00030 98 2S 0.00027 -0.00028 -0.00096 0.00026 0.00137 99 11 H 1S -0.00011 0.00008 0.00017 -0.00010 -0.00003 100 2S 0.00042 -0.00024 -0.00022 0.00166 0.00004 101 12 H 1S -0.00011 -0.00008 -0.00017 -0.00009 -0.00003 102 2S 0.00042 0.00025 0.00030 0.00165 0.00004 103 13 C 1S 0.69828 -0.68429 0.13617 -0.10895 0.00025 104 2S 0.03502 -0.03499 0.00755 -0.00571 -0.00017 105 2PX -0.00009 0.00014 0.00013 0.00006 -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 -0.00991 0.01793 -0.01277 0.00491 0.00051 109 3PX 0.00049 -0.00111 0.00249 -0.00113 -0.00003 110 3PY 0.00102 0.00255 -0.00160 -0.00053 -0.00004 111 3PZ -0.00032 0.00046 -0.00310 0.00107 0.00041 112 4XX -0.00634 0.00594 -0.00109 0.00084 -0.00004 113 4YY -0.00665 0.00587 -0.00101 0.00089 -0.00005 114 4ZZ -0.00634 0.00596 -0.00101 0.00078 -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 0.00011 -0.00001 118 14 H 1S -0.00012 -0.00015 0.00041 -0.00012 -0.00005 119 2S 0.00182 -0.00184 0.00030 -0.00018 -0.00015 120 15 H 1S -0.00009 -0.00026 0.00025 -0.00007 0.00001 121 2S 0.00194 -0.00209 0.00015 -0.00031 0.00023 122 16 C 1S 0.68990 0.69256 -0.14206 -0.10235 0.00025 123 2S 0.03459 0.03540 -0.00786 -0.00534 -0.00017 124 2PX -0.00008 -0.00014 -0.00013 0.00006 -0.00002 125 2PY 0.00002 -0.00006 -0.00008 -0.00001 0.00004 126 2PZ 0.00002 0.00002 0.00002 -0.00008 -0.00010 127 3S -0.00969 -0.01805 0.01301 0.00426 0.00051 128 3PX 0.00047 0.00111 -0.00255 -0.00100 -0.00003 129 3PY -0.00105 0.00253 -0.00157 0.00061 0.00004 130 3PZ -0.00031 -0.00046 0.00315 0.00091 0.00041 131 4XX -0.00627 -0.00602 0.00114 0.00078 -0.00004 132 4YY -0.00658 -0.00594 0.00106 0.00084 -0.00005 133 4ZZ -0.00627 -0.00604 0.00105 0.00073 -0.00004 134 4XY 0.00006 -0.00001 0.00015 0.00012 -0.00001 135 4XZ 0.00008 0.00010 0.00004 0.00007 -0.00006 136 4YZ -0.00004 0.00000 -0.00014 -0.00011 0.00001 137 17 H 1S -0.00012 0.00015 -0.00041 -0.00010 -0.00005 138 2S 0.00180 0.00186 -0.00031 -0.00016 -0.00015 139 18 H 1S -0.00009 0.00026 -0.00025 -0.00006 0.00001 140 2S 0.00192 0.00211 -0.00017 -0.00031 0.00023 141 19 C 1S -0.00001 0.00000 0.00000 0.00000 0.00001 142 2S -0.00007 0.00000 0.00000 0.00007 0.00000 143 2PX -0.00001 0.00000 0.00000 0.00009 -0.00003 144 2PY 0.00000 -0.00002 0.00007 0.00000 0.00000 145 2PZ 0.00004 0.00000 0.00000 0.00004 -0.00011 146 3S 0.00025 0.00000 0.00000 -0.00014 0.00050 147 3PX 0.00007 0.00000 0.00000 -0.00014 0.00051 148 3PY 0.00000 0.00010 -0.00034 0.00001 0.00000 149 3PZ -0.00023 0.00000 -0.00001 -0.00047 0.00033 150 4XX -0.00001 0.00000 0.00000 0.00006 -0.00002 151 4YY 0.00000 0.00000 0.00000 0.00001 0.00007 152 4ZZ -0.00003 0.00000 0.00000 0.00005 -0.00002 153 4XY 0.00000 0.00002 0.00001 0.00000 0.00000 154 4XZ -0.00001 0.00000 0.00000 0.00001 -0.00004 155 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 156 20 H 1S 0.00001 0.00000 0.00000 0.00004 -0.00008 157 2S 0.00010 0.00000 0.00001 0.00027 -0.00018 158 21 H 1S -0.00003 0.00000 0.00000 -0.00006 0.00002 159 2S -0.00007 0.00000 0.00000 -0.00017 0.00030 160 22 O 1S -0.00003 -0.00005 0.00011 0.00005 0.00004 161 2S -0.00012 -0.00022 0.00056 0.00025 0.00025 162 2PX -0.00001 -0.00001 0.00006 0.00002 -0.00003 163 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00003 164 2PZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 165 3S 0.00062 0.00137 -0.00367 -0.00139 -0.00143 166 3PX 0.00021 0.00035 -0.00150 -0.00043 -0.00017 167 3PY -0.00010 -0.00014 0.00052 0.00017 0.00052 168 3PZ -0.00012 -0.00028 0.00048 0.00031 0.00010 169 4XX -0.00005 -0.00010 0.00012 0.00011 0.00010 170 4YY -0.00008 -0.00015 0.00032 0.00013 0.00000 171 4ZZ -0.00007 -0.00012 0.00035 0.00019 0.00014 172 4XY -0.00004 -0.00004 0.00008 0.00002 0.00003 173 4XZ -0.00003 -0.00003 0.00004 0.00002 0.00003 174 4YZ 0.00002 0.00003 -0.00002 0.00001 0.00000 175 23 O 1S -0.00003 0.00005 -0.00011 0.00006 0.00004 176 2S -0.00013 0.00022 -0.00054 0.00028 0.00025 177 2PX -0.00001 0.00001 -0.00006 0.00002 -0.00003 178 2PY 0.00000 0.00000 -0.00001 0.00002 0.00003 179 2PZ 0.00000 -0.00001 0.00001 -0.00004 -0.00003 180 3S 0.00064 -0.00137 0.00359 -0.00158 -0.00145 181 3PX 0.00022 -0.00035 0.00147 -0.00051 -0.00018 182 3PY 0.00011 -0.00014 0.00051 -0.00019 -0.00052 183 3PZ -0.00013 0.00028 -0.00046 0.00033 0.00010 184 4XX -0.00005 0.00010 -0.00011 0.00012 0.00009 185 4YY -0.00008 0.00015 -0.00031 0.00014 0.00000 186 4ZZ -0.00007 0.00012 -0.00034 0.00021 0.00014 187 4XY 0.00004 -0.00004 0.00008 -0.00002 -0.00003 188 4XZ -0.00003 0.00003 -0.00004 0.00003 0.00003 189 4YZ -0.00002 0.00003 -0.00002 -0.00001 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 1 1 C 1S -0.00004 -0.05689 -0.04431 -0.02681 -0.12476 2 2S -0.00045 0.10583 0.08761 0.05410 0.25047 3 2PX -0.00004 -0.06058 -0.06093 0.01602 -0.01406 4 2PY -0.00002 -0.00990 0.04420 -0.01434 -0.07148 5 2PZ -0.00021 0.04380 0.04509 0.00181 -0.00959 6 3S 0.00396 0.03633 -0.01198 0.03269 0.17748 7 3PX -0.00118 0.00348 0.02172 0.00391 0.00558 8 3PY -0.00190 0.00075 0.01849 -0.00248 -0.00958 9 3PZ 0.00246 -0.00644 -0.03019 -0.00113 -0.00913 10 4XX -0.00010 0.00423 0.00654 -0.00158 -0.01042 11 4YY -0.00008 -0.00144 -0.00863 0.00141 0.00622 12 4ZZ -0.00014 -0.00125 0.00163 -0.00085 -0.00708 13 4XY -0.00005 -0.00187 -0.00594 0.00004 0.00010 14 4XZ -0.00010 -0.01133 -0.01154 0.00049 -0.00502 15 4YZ -0.00003 0.00107 0.00372 -0.00095 -0.00227 16 2 C 1S -0.01343 -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 0.01465 -0.01409 19 2PY 0.00005 -0.00066 0.00046 -0.04658 0.00964 20 2PZ -0.00010 -0.00015 -0.00041 0.01667 -0.01498 21 3S 0.00374 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 0.00116 -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 -0.00228 0.00148 31 3 C 1S 0.01333 -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 0.01463 -0.01408 34 2PY 0.00005 0.00066 0.00046 0.04658 -0.00964 35 2PZ 0.00010 -0.00015 0.00041 0.01668 -0.01499 36 3S -0.00372 0.00810 -0.02415 0.13002 -0.01718 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 0.00004 -0.05690 0.04429 -0.02681 -0.12477 47 2S 0.00045 0.10585 -0.08757 0.05410 0.25048 48 2PX 0.00004 -0.06059 0.06092 0.01601 -0.01406 49 2PY -0.00002 0.00988 0.04421 0.01434 0.07148 50 2PZ 0.00021 0.04382 -0.04508 0.00181 -0.00956 51 3S -0.00396 0.03633 0.01199 0.03268 0.17747 52 3PX 0.00118 0.00348 -0.02172 0.00392 0.00558 53 3PY -0.00190 -0.00076 0.01849 0.00248 0.00957 54 3PZ -0.00245 -0.00645 0.03019 -0.00114 -0.00914 55 4XX 0.00010 0.00423 -0.00654 -0.00158 -0.01042 56 4YY 0.00008 -0.00144 0.00863 0.00141 0.00622 57 4ZZ 0.00014 -0.00125 -0.00163 -0.00085 -0.00708 58 4XY -0.00005 0.00188 -0.00594 -0.00004 -0.00010 59 4XZ 0.00010 -0.01133 0.01154 0.00049 -0.00503 60 4YZ -0.00003 -0.00107 0.00373 0.00095 0.00227 61 5 H 1S 0.00014 0.01240 0.01389 0.01617 0.06953 62 2S 0.00108 -0.00543 -0.01044 0.00405 0.01114 63 6 H 1S -0.00014 0.01240 -0.01389 0.01617 0.06953 64 2S -0.00107 -0.00543 0.01045 0.00404 0.01113 65 7 C 1S 0.70488 -0.00162 -0.00106 -0.09183 0.02764 66 2S 0.03577 0.00205 0.00129 0.17564 -0.05299 67 2PX -0.00008 -0.00094 -0.00080 0.01146 -0.00581 68 2PY -0.00029 -0.00019 0.00087 -0.02827 0.01095 69 2PZ -0.00031 -0.00123 -0.00064 -0.05057 0.00536 70 3S -0.01697 0.00147 -0.00885 0.10902 -0.03559 71 3PX -0.00026 -0.00115 -0.00281 -0.00083 -0.00033 72 3PY 0.00338 -0.00004 0.00000 -0.00133 0.00319 73 3PZ 0.00282 0.00032 0.00615 -0.00076 0.00016 74 4XX -0.00648 0.00009 0.00023 -0.00844 0.00268 75 4YY -0.00609 -0.00009 -0.00037 0.00290 -0.00093 76 4ZZ -0.00634 -0.00015 -0.00023 0.00103 0.00080 77 4XY -0.00004 0.00003 0.00002 -0.00046 0.00030 78 4XZ -0.00013 0.00023 0.00022 -0.00449 0.00189 79 4YZ -0.00013 -0.00005 -0.00009 -0.00012 -0.00017 80 8 H 1S -0.00023 0.00030 0.00023 0.03509 -0.01342 81 2S 0.00082 0.00016 -0.00072 0.00135 -0.00330 82 9 C 1S -0.69927 -0.00162 0.00106 -0.09183 0.02765 83 2S -0.03549 0.00205 -0.00129 0.17564 -0.05302 84 2PX 0.00008 -0.00094 0.00080 0.01145 -0.00581 85 2PY -0.00029 0.00019 0.00087 0.02828 -0.01094 86 2PZ 0.00030 -0.00123 0.00064 -0.05056 0.00537 87 3S 0.01690 0.00147 0.00885 0.10903 -0.03559 88 3PX 0.00026 -0.00115 0.00281 -0.00083 -0.00033 89 3PY 0.00339 0.00003 0.00000 0.00133 -0.00318 90 3PZ -0.00281 0.00032 -0.00615 -0.00076 0.00016 91 4XX 0.00643 0.00009 -0.00023 -0.00844 0.00268 92 4YY 0.00604 -0.00009 0.00037 0.00290 -0.00093 93 4ZZ 0.00628 -0.00015 0.00023 0.00103 0.00080 94 4XY -0.00004 -0.00003 0.00002 0.00046 -0.00030 95 4XZ 0.00013 0.00023 -0.00022 -0.00449 0.00189 96 4YZ -0.00013 0.00005 -0.00009 0.00012 0.00017 97 10 H 1S 0.00023 0.00030 -0.00023 0.03509 -0.01343 98 2S -0.00081 0.00016 0.00072 0.00135 -0.00329 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 -0.00500 102 2S 0.00002 0.00152 0.00347 0.00571 -0.00021 103 13 C 1S -0.00018 -0.00040 0.00004 -0.08489 0.01846 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 0.01947 -0.00478 107 2PZ 0.00008 0.00003 0.00028 0.02744 -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 0.00006 0.00003 0.00006 0.04104 -0.01213 119 2S 0.00009 -0.00141 0.00301 0.00393 -0.00229 120 15 H 1S 0.00000 0.00076 -0.00135 0.03970 -0.00617 121 2S -0.00023 0.00037 -0.00023 0.00578 0.00201 122 16 C 1S 0.00018 -0.00040 -0.00005 -0.08489 0.01846 123 2S -0.00018 0.00221 0.00292 0.15996 -0.03375 124 2PX 0.00002 -0.00109 -0.00093 -0.02348 -0.00351 125 2PY -0.00003 -0.00046 0.00039 -0.01949 0.00479 126 2PZ -0.00008 0.00003 -0.00028 0.02743 -0.00888 127 3S 0.00038 -0.00405 -0.01573 0.11480 -0.03569 128 3PX 0.00003 0.00390 0.00930 -0.00065 0.00035 129 3PY -0.00019 0.00020 0.00660 -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 -0.00006 0.00003 -0.00006 0.04104 -0.01213 138 2S -0.00009 -0.00141 -0.00301 0.00393 -0.00228 139 18 H 1S 0.00000 0.00076 0.00135 0.03970 -0.00617 140 2S 0.00024 0.00037 0.00023 0.00578 0.00201 141 19 C 1S 0.00000 -0.08378 -0.00001 0.01970 0.11339 142 2S 0.00000 0.16131 0.00001 -0.04074 -0.23762 143 2PX 0.00000 0.07989 0.00000 -0.00552 0.00194 144 2PY 0.00001 -0.00002 0.12924 0.00000 0.00001 145 2PZ 0.00000 -0.03331 0.00001 0.00181 -0.01808 146 3S 0.00000 0.02817 0.00000 -0.02453 -0.16898 147 3PX 0.00000 -0.01394 0.00000 0.00166 0.01304 148 3PY -0.00014 0.00000 0.00704 0.00000 0.00000 149 3PZ 0.00000 0.00248 0.00000 0.00090 -0.00530 150 4XX 0.00000 0.00385 0.00000 0.00089 0.00638 151 4YY 0.00000 0.00729 0.00000 -0.00134 -0.00340 152 4ZZ 0.00000 -0.00722 0.00000 0.00095 0.00332 153 4XY -0.00001 0.00000 0.02357 0.00000 0.00000 154 4XZ 0.00000 -0.00742 0.00000 0.00020 -0.00307 155 4YZ -0.00003 0.00000 -0.00928 0.00000 0.00000 156 20 H 1S 0.00000 0.02480 0.00000 -0.01054 -0.07837 157 2S 0.00000 0.00199 0.00000 -0.00171 -0.01785 158 21 H 1S 0.00000 0.02520 0.00000 -0.00996 -0.06750 159 2S 0.00000 -0.00134 0.00000 -0.00091 -0.01200 160 22 O 1S 0.00001 -0.13068 -0.15226 0.00875 0.01667 161 2S 0.00011 0.28288 0.33393 -0.02046 -0.03954 162 2PX -0.00005 0.01175 0.01917 0.02293 0.13339 163 2PY 0.00003 -0.08696 -0.06065 0.00894 0.03455 164 2PZ -0.00005 -0.02446 -0.03106 -0.00870 -0.08494 165 3S -0.00136 0.28632 0.35996 -0.02063 -0.04327 166 3PX -0.00044 0.00341 0.01864 0.01058 0.06053 167 3PY 0.00022 -0.05251 -0.03654 0.00389 0.01469 168 3PZ 0.00039 -0.01120 -0.02087 -0.00436 -0.03986 169 4XX -0.00007 -0.00064 0.00054 0.00086 0.00156 170 4YY -0.00001 0.00724 -0.00070 -0.00121 -0.00572 171 4ZZ -0.00001 -0.00547 -0.00450 0.00058 0.00332 172 4XY 0.00003 0.00207 -0.00030 -0.00232 -0.01287 173 4XZ 0.00001 -0.00670 -0.00750 -0.00055 -0.00489 174 4YZ -0.00004 0.00203 0.00255 0.00086 0.00752 175 23 O 1S -0.00001 -0.13072 0.15223 0.00874 0.01667 176 2S -0.00011 0.28297 -0.33386 -0.02045 -0.03953 177 2PX 0.00005 0.01174 -0.01916 0.02293 0.13342 178 2PY 0.00003 0.08699 -0.06063 -0.00894 -0.03454 179 2PZ 0.00005 -0.02446 0.03105 -0.00870 -0.08496 180 3S 0.00134 0.28641 -0.35987 -0.02061 -0.04325 181 3PX 0.00044 0.00341 -0.01863 0.01059 0.06054 182 3PY 0.00022 0.05252 -0.03653 -0.00389 -0.01468 183 3PZ -0.00039 -0.01120 0.02087 -0.00436 -0.03987 184 4XX 0.00007 -0.00064 -0.00054 0.00086 0.00156 185 4YY 0.00001 0.00724 0.00070 -0.00121 -0.00572 186 4ZZ 0.00001 -0.00547 0.00450 0.00058 0.00332 187 4XY 0.00003 -0.00207 -0.00030 0.00232 0.01288 188 4XZ -0.00001 -0.00670 0.00750 -0.00055 -0.00489 189 4YZ -0.00004 -0.00203 0.00255 -0.00086 -0.00752 16 17 18 19 20 O O O O O Eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 1 1 C 1S 0.00173 -0.01290 -0.06745 0.08892 0.04436 2 2S -0.00363 0.02429 0.13628 -0.18376 -0.08999 3 2PX 0.00413 0.01292 0.08224 0.01907 0.01220 4 2PY 0.00113 0.01632 -0.14872 -0.12297 -0.06091 5 2PZ -0.00958 0.00039 -0.09435 0.01955 -0.00110 6 3S -0.00389 0.03254 0.12090 -0.17259 -0.10062 7 3PX 0.00273 0.00415 0.02112 -0.01073 0.00593 8 3PY -0.00055 -0.00231 -0.02742 -0.02811 -0.01112 9 3PZ -0.00227 0.00541 -0.02662 0.01790 -0.00355 10 4XX 0.00085 -0.00050 -0.01165 0.00359 0.00221 11 4YY -0.00005 -0.00106 0.00676 0.00673 0.00335 12 4ZZ -0.00072 -0.00001 -0.00618 -0.00038 -0.00093 13 4XY 0.00031 0.00114 0.00834 0.00292 0.00201 14 4XZ -0.00024 0.00031 0.00653 0.00770 0.00377 15 4YZ -0.00009 -0.00037 -0.00738 0.00401 0.00077 16 2 C 1S 0.01111 -0.12383 -0.00143 -0.02137 0.01668 17 2S -0.02088 0.24000 0.00194 0.04437 -0.03373 18 2PX 0.05209 0.01856 -0.00997 -0.01747 0.08371 19 2PY 0.01252 -0.00644 -0.00241 -0.00632 0.00171 20 2PZ -0.09373 0.01781 -0.00586 0.08379 -0.12417 21 3S -0.02239 0.20502 0.00935 0.04136 -0.03934 22 3PX 0.00829 0.00453 -0.00047 -0.00300 0.02182 23 3PY 0.00893 -0.00113 -0.00471 0.00028 0.00144 24 3PZ -0.01618 -0.00331 -0.00342 0.02818 -0.02690 25 4XX 0.00488 -0.00729 -0.00114 -0.00467 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 -0.00334 0.00518 31 3 C 1S 0.01111 0.12383 -0.00143 0.02140 -0.01666 32 2S -0.02087 -0.24000 0.00195 -0.04444 0.03370 33 2PX 0.05209 -0.01855 -0.00996 0.01748 -0.08369 34 2PY -0.01248 -0.00644 0.00240 -0.00626 0.00167 35 2PZ -0.09373 -0.01781 -0.00585 -0.08379 0.12418 36 3S -0.02238 -0.20502 0.00934 -0.04142 0.03930 37 3PX 0.00829 -0.00453 -0.00047 0.00300 -0.02182 38 3PY -0.00893 -0.00114 0.00471 0.00030 0.00143 39 3PZ -0.01618 0.00331 -0.00342 -0.02817 0.02691 40 4XX 0.00488 0.00730 -0.00114 0.00467 -0.00497 41 4YY -0.00068 0.00066 0.00007 -0.00062 0.00076 42 4ZZ -0.00140 0.00084 -0.00008 -0.00135 0.00141 43 4XY 0.00412 -0.00285 -0.00111 0.00090 -0.00273 44 4XZ -0.00257 0.00642 0.00095 0.00056 0.00398 45 4YZ -0.00795 -0.00210 -0.00051 -0.00334 0.00518 46 4 C 1S 0.00174 0.01292 -0.06742 -0.08893 -0.04437 47 2S -0.00364 -0.02433 0.13623 0.18379 0.09000 48 2PX 0.00413 -0.01291 0.08225 -0.01907 -0.01220 49 2PY -0.00113 0.01631 0.14877 -0.12293 -0.06089 50 2PZ -0.00958 -0.00038 -0.09432 -0.01959 0.00108 51 3S -0.00389 -0.03257 0.12085 0.17261 0.10063 52 3PX 0.00273 -0.00415 0.02112 0.01073 -0.00593 53 3PY 0.00055 -0.00231 0.02743 -0.02810 -0.01112 54 3PZ -0.00227 -0.00541 -0.02662 -0.01791 0.00354 55 4XX 0.00085 0.00051 -0.01165 -0.00359 -0.00221 56 4YY -0.00005 0.00106 0.00676 -0.00673 -0.00335 57 4ZZ -0.00072 0.00001 -0.00618 0.00038 0.00093 58 4XY -0.00031 0.00114 -0.00834 0.00292 0.00201 59 4XZ -0.00024 -0.00031 0.00654 -0.00770 -0.00377 60 4YZ 0.00009 -0.00037 0.00738 0.00401 0.00077 61 5 H 1S 0.00349 0.01586 0.05609 -0.11173 -0.04883 62 2S 0.00438 0.00904 0.01647 -0.04741 -0.01816 63 6 H 1S 0.00349 -0.01588 0.05606 0.11173 0.04883 64 2S 0.00438 -0.00904 0.01646 0.04741 0.01817 65 7 C 1S 0.10624 -0.06309 0.00400 -0.04840 0.06559 66 2S -0.20695 0.12602 -0.00653 0.09836 -0.13428 67 2PX 0.01157 0.01279 -0.00191 0.00080 0.01191 68 2PY 0.05074 0.07624 0.00059 0.06202 -0.08474 69 2PZ 0.00458 -0.05687 -0.00505 -0.01321 0.01742 70 3S -0.14962 0.07284 -0.00993 0.07469 -0.09835 71 3PX 0.00587 -0.00393 -0.00029 -0.00550 0.00892 72 3PY 0.00540 0.02419 0.00029 0.01614 -0.03216 73 3PZ -0.00675 0.00813 0.00103 0.01108 -0.01449 74 4XX 0.00960 -0.00421 0.00026 -0.00310 0.00408 75 4YY -0.00497 -0.00622 0.00001 -0.00452 0.00599 76 4ZZ 0.00307 0.00540 0.00065 0.00166 -0.00266 77 4XY 0.00112 0.00055 0.00029 -0.00065 0.00208 78 4XZ 0.00307 -0.00449 0.00056 -0.00306 0.00270 79 4YZ -0.00148 -0.00492 0.00012 -0.00013 0.00035 80 8 H 1S -0.06029 0.03698 -0.00391 0.04623 -0.06527 81 2S -0.01166 0.00208 -0.00250 0.01542 -0.02001 82 9 C 1S 0.10624 0.06310 0.00400 0.04838 -0.06559 83 2S -0.20695 -0.12603 -0.00652 -0.09831 0.13429 84 2PX 0.01159 -0.01281 -0.00191 -0.00083 -0.01188 85 2PY -0.05074 0.07622 -0.00060 0.06206 -0.08472 86 2PZ 0.00456 0.05689 -0.00505 0.01326 -0.01743 87 3S -0.14962 -0.07285 -0.00992 -0.07466 0.09836 88 3PX 0.00587 0.00393 -0.00029 0.00549 -0.00891 89 3PY -0.00539 0.02419 -0.00029 0.01616 -0.03216 90 3PZ -0.00676 -0.00813 0.00102 -0.01107 0.01448 91 4XX 0.00960 0.00421 0.00026 0.00310 -0.00408 92 4YY -0.00497 0.00622 0.00001 0.00452 -0.00599 93 4ZZ 0.00307 -0.00540 0.00065 -0.00166 0.00266 94 4XY -0.00112 0.00055 -0.00029 -0.00066 0.00208 95 4XZ 0.00307 0.00449 0.00056 0.00306 -0.00270 96 4YZ 0.00148 -0.00491 -0.00012 -0.00013 0.00035 97 10 H 1S -0.06029 -0.03698 -0.00390 -0.04621 0.06528 98 2S -0.01165 -0.00209 -0.00250 -0.01541 0.02001 99 11 H 1S -0.00368 -0.07761 0.00070 -0.01220 0.01480 100 2S -0.00328 -0.01835 -0.00130 -0.00153 0.00672 101 12 H 1S -0.00368 0.07761 0.00070 0.01216 -0.01483 102 2S -0.00328 0.01834 -0.00130 0.00152 -0.00673 103 13 C 1S -0.11055 0.06889 0.01225 -0.03315 0.09310 104 2S 0.21313 -0.13378 -0.02382 0.06841 -0.18827 105 2PX 0.01340 0.02893 -0.01597 0.00114 -0.01619 106 2PY 0.03718 0.06703 -0.00486 -0.03385 0.09447 107 2PZ -0.01862 -0.03267 -0.00232 -0.01850 0.01668 108 3S 0.18638 -0.10958 -0.02840 0.05836 -0.18514 109 3PX 0.00303 0.00106 -0.00733 0.00235 -0.00800 110 3PY 0.00610 0.01619 0.00043 -0.01285 0.03923 111 3PZ -0.00680 -0.00447 -0.00204 -0.00839 0.01287 112 4XX -0.00239 -0.00240 0.00072 0.00102 -0.00229 113 4YY 0.00371 0.00769 -0.00059 -0.00373 0.01033 114 4ZZ -0.00301 -0.00347 0.00014 0.00022 -0.00214 115 4XY -0.00093 -0.00242 0.00011 -0.00031 0.00186 116 4XZ 0.00305 0.00336 -0.00019 0.00215 -0.00334 117 4YZ 0.00125 0.00256 -0.00009 0.00180 -0.00215 118 14 H 1S 0.06862 -0.04510 -0.01415 0.02870 -0.08876 119 2S 0.01635 -0.00859 -0.00340 0.01101 -0.03294 120 15 H 1S 0.07127 -0.04460 -0.00441 0.04042 -0.09039 121 2S 0.01671 -0.01068 0.00244 0.01907 -0.03189 122 16 C 1S -0.11054 -0.06889 0.01226 0.03313 -0.09311 123 2S 0.21311 0.13379 -0.02383 -0.06838 0.18829 124 2PX 0.01341 -0.02895 -0.01597 -0.00111 0.01619 125 2PY -0.03717 0.06701 0.00485 -0.03388 0.09446 126 2PZ -0.01863 0.03269 -0.00232 0.01847 -0.01665 127 3S 0.18637 0.10958 -0.02841 -0.05832 0.18516 128 3PX 0.00303 -0.00106 -0.00732 -0.00234 0.00800 129 3PY -0.00610 0.01619 -0.00043 -0.01286 0.03924 130 3PZ -0.00681 0.00447 -0.00204 0.00838 -0.01286 131 4XX -0.00239 0.00240 0.00072 -0.00102 0.00229 132 4YY 0.00372 -0.00769 -0.00059 0.00372 -0.01033 133 4ZZ -0.00301 0.00347 0.00014 -0.00022 0.00214 134 4XY 0.00093 -0.00241 -0.00011 -0.00031 0.00187 135 4XZ 0.00305 -0.00336 -0.00019 -0.00215 0.00334 136 4YZ -0.00125 0.00256 0.00009 0.00180 -0.00216 137 17 H 1S 0.06861 0.04510 -0.01416 -0.02868 0.08877 138 2S 0.01635 0.00859 -0.00340 -0.01100 0.03294 139 18 H 1S 0.07127 0.04460 -0.00442 -0.04041 0.09039 140 2S 0.01671 0.01068 0.00244 -0.01907 0.03189 141 19 C 1S -0.00900 -0.00001 -0.12549 -0.00002 -0.00001 142 2S 0.01867 0.00002 0.26473 0.00004 0.00002 143 2PX -0.00190 0.00000 -0.08971 -0.00003 -0.00002 144 2PY 0.00000 -0.02033 -0.00003 0.19118 0.10764 145 2PZ -0.00114 0.00000 0.02934 0.00002 0.00001 146 3S 0.01546 0.00002 0.24902 0.00004 0.00002 147 3PX -0.00179 0.00000 -0.03687 -0.00001 -0.00001 148 3PY 0.00000 -0.00352 -0.00001 0.05008 0.02912 149 3PZ -0.00125 0.00000 0.00547 0.00000 0.00000 150 4XX -0.00069 0.00000 -0.00319 0.00000 0.00000 151 4YY 0.00018 0.00000 -0.01318 0.00000 0.00000 152 4ZZ -0.00018 0.00000 0.00618 0.00000 0.00000 153 4XY 0.00000 -0.00231 0.00000 0.01686 0.00933 154 4XZ -0.00006 0.00000 0.00309 0.00000 0.00000 155 4YZ 0.00000 0.00097 0.00000 -0.00347 -0.00232 156 20 H 1S 0.00563 0.00001 0.11789 0.00002 0.00001 157 2S 0.00069 0.00000 0.03918 0.00001 0.00000 158 21 H 1S 0.00636 0.00001 0.11736 0.00002 0.00001 159 2S 0.00074 0.00000 0.03372 0.00001 0.00000 160 22 O 1S -0.00040 0.00740 0.06977 -0.02373 -0.01372 161 2S 0.00086 -0.01624 -0.16286 0.05606 0.03035 162 2PX -0.01219 0.01776 -0.10116 -0.18333 -0.10600 163 2PY -0.00340 0.00706 -0.08531 -0.05093 -0.02922 164 2PZ 0.00148 -0.00513 0.04049 0.12346 0.06112 165 3S 0.00177 -0.02375 -0.21439 0.06885 0.04977 166 3PX -0.00513 0.00620 -0.04070 -0.08584 -0.04669 167 3PY -0.00171 0.00426 -0.04646 -0.02033 -0.01398 168 3PZ -0.00045 -0.00186 0.01496 0.06023 0.02592 169 4XX -0.00036 0.00108 0.00066 -0.00275 -0.00226 170 4YY 0.00037 -0.00002 0.00964 0.00355 0.00123 171 4ZZ -0.00016 0.00088 -0.00013 -0.00464 -0.00290 172 4XY 0.00100 -0.00056 0.00458 0.00760 0.00411 173 4XZ -0.00018 -0.00028 -0.00005 0.00575 0.00240 174 4YZ -0.00006 0.00012 0.00057 -0.00443 -0.00203 175 23 O 1S -0.00040 -0.00740 0.06976 0.02374 0.01373 176 2S 0.00086 0.01624 -0.16285 -0.05610 -0.03037 177 2PX -0.01219 -0.01778 -0.10123 0.18331 0.10599 178 2PY 0.00340 0.00707 0.08532 -0.05089 -0.02920 179 2PZ 0.00148 0.00515 0.04054 -0.12347 -0.06114 180 3S 0.00176 0.02375 -0.21438 -0.06891 -0.04980 181 3PX -0.00513 -0.00622 -0.04073 0.08584 0.04668 182 3PY 0.00171 0.00426 0.04647 -0.02031 -0.01397 183 3PZ -0.00044 0.00187 0.01499 -0.06024 -0.02593 184 4XX -0.00036 -0.00108 0.00066 0.00274 0.00226 185 4YY 0.00037 0.00002 0.00964 -0.00355 -0.00123 186 4ZZ -0.00016 -0.00088 -0.00013 0.00464 0.00290 187 4XY -0.00100 -0.00056 -0.00459 0.00760 0.00411 188 4XZ -0.00018 0.00028 -0.00005 -0.00575 -0.00240 189 4YZ 0.00006 0.00012 -0.00057 -0.00443 -0.00204 21 22 23 24 25 O O O O O Eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 1 1 C 1S 0.00883 -0.00677 -0.00868 -0.00119 0.00726 2 2S -0.01989 0.01227 0.01789 0.00211 -0.01255 3 2PX 0.02566 0.05775 0.10458 0.03585 -0.06158 4 2PY 0.04655 0.21742 -0.01417 0.03979 -0.01433 5 2PZ 0.00649 -0.13482 0.04028 -0.00949 0.05793 6 3S -0.00696 0.03719 0.02142 0.00965 -0.02716 7 3PX 0.00770 0.01421 0.04870 0.01173 -0.01897 8 3PY 0.01443 0.06585 -0.00112 0.01151 -0.00623 9 3PZ 0.00648 -0.04205 0.02316 -0.00169 0.00900 10 4XX 0.00114 -0.00186 -0.01050 -0.00125 0.00206 11 4YY -0.00083 0.00059 0.00177 -0.00001 -0.00143 12 4ZZ 0.00139 0.00465 0.00661 0.00176 -0.00026 13 4XY -0.00099 -0.00714 -0.00139 -0.00409 -0.00666 14 4XZ 0.00105 0.00106 -0.00003 0.00121 -0.00358 15 4YZ 0.00077 0.00165 -0.00161 -0.00003 0.00633 16 2 C 1S -0.10191 0.01258 0.00927 0.00854 0.05985 17 2S 0.20614 -0.02571 -0.01812 -0.01989 -0.12489 18 2PX -0.00490 -0.01668 -0.03680 0.02443 0.01425 19 2PY 0.07417 0.02936 0.01540 -0.20212 -0.11460 20 2PZ -0.00521 -0.01583 -0.02814 0.00681 0.07699 21 3S 0.19024 -0.02821 -0.02649 -0.02167 -0.13289 22 3PX -0.00391 -0.01203 -0.01483 0.00524 0.00406 23 3PY 0.03168 0.01518 0.01013 -0.08185 -0.04979 24 3PZ -0.01128 -0.00518 -0.00890 -0.00108 0.04248 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 -0.00196 -0.00131 31 3 C 1S -0.10190 0.01259 0.00928 0.00853 -0.05985 32 2S 0.20613 -0.02572 -0.01814 -0.01988 0.12489 33 2PX -0.00489 -0.01667 -0.03679 0.02438 -0.01419 34 2PY -0.07417 -0.02935 -0.01539 0.20213 -0.11461 35 2PZ -0.00524 -0.01583 -0.02811 0.00686 -0.07699 36 3S 0.19022 -0.02821 -0.02649 -0.02167 0.13287 37 3PX -0.00390 -0.01202 -0.01483 0.00523 -0.00404 38 3PY -0.03168 -0.01517 -0.01012 0.08184 -0.04979 39 3PZ -0.01129 -0.00517 -0.00889 -0.00106 -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 -0.00057 -0.00018 -0.00157 0.00197 -0.00130 46 4 C 1S 0.00879 -0.00678 -0.00868 -0.00119 -0.00727 47 2S -0.01981 0.01227 0.01790 0.00210 0.01258 48 2PX 0.02564 0.05775 0.10459 0.03586 0.06160 49 2PY -0.04661 -0.21741 0.01416 -0.03978 -0.01432 50 2PZ 0.00647 -0.13487 0.04028 -0.00950 -0.05801 51 3S -0.00689 0.03721 0.02140 0.00965 0.02719 52 3PX 0.00770 0.01421 0.04870 0.01173 0.01897 53 3PY -0.01444 -0.06584 0.00110 -0.01151 -0.00623 54 3PZ 0.00646 -0.04206 0.02315 -0.00169 -0.00903 55 4XX 0.00114 -0.00186 -0.01051 -0.00125 -0.00207 56 4YY -0.00083 0.00060 0.00177 -0.00001 0.00143 57 4ZZ 0.00139 0.00465 0.00661 0.00176 0.00026 58 4XY 0.00099 0.00713 0.00139 0.00408 -0.00666 59 4XZ 0.00104 0.00106 -0.00002 0.00121 0.00357 60 4YZ -0.00077 -0.00165 0.00161 0.00003 0.00633 61 5 H 1S 0.00731 0.12868 0.00787 0.01868 -0.05126 62 2S 0.00509 0.08379 0.00862 0.00894 -0.04018 63 6 H 1S 0.00736 0.12869 0.00787 0.01869 0.05130 64 2S 0.00511 0.08380 0.00861 0.00894 0.04021 65 7 C 1S 0.05845 -0.01090 0.00235 0.00660 -0.06596 66 2S -0.11865 0.02267 -0.00933 -0.01362 0.13624 67 2PX 0.03660 -0.02236 -0.04200 0.07604 -0.03238 68 2PY 0.13442 -0.00831 0.00190 -0.11880 0.07721 69 2PZ -0.11859 0.05575 0.02882 -0.16567 0.08022 70 3S -0.10307 0.02503 0.00651 -0.02697 0.13748 71 3PX 0.01229 -0.00563 -0.02136 0.02401 -0.01681 72 3PY 0.03057 -0.00052 -0.00086 -0.03597 0.02318 73 3PZ -0.03833 0.01641 0.00092 -0.05351 0.04404 74 4XX 0.00366 -0.00084 0.00057 -0.00135 -0.00217 75 4YY -0.00402 0.00138 -0.00071 -0.00242 -0.00884 76 4ZZ 0.00655 -0.00074 0.00002 -0.00106 0.00152 77 4XY 0.00205 -0.00071 0.00017 0.00033 -0.00428 78 4XZ 0.00165 -0.00084 0.00177 0.00235 -0.00539 79 4YZ -0.00623 0.00036 0.00056 0.00215 0.01050 80 8 H 1S -0.06479 0.03301 0.01757 -0.11823 0.12808 81 2S -0.02650 0.02055 0.01786 -0.07923 0.07733 82 9 C 1S 0.05846 -0.01090 0.00234 0.00660 0.06596 83 2S -0.11866 0.02268 -0.00930 -0.01362 -0.13624 84 2PX 0.03664 -0.02237 -0.04200 0.07600 0.03237 85 2PY -0.13437 0.00829 -0.00194 0.11886 0.07721 86 2PZ -0.11862 0.05576 0.02883 -0.16564 -0.08019 87 3S -0.10308 0.02505 0.00653 -0.02695 -0.13748 88 3PX 0.01230 -0.00563 -0.02137 0.02400 0.01681 89 3PY -0.03055 0.00051 0.00085 0.03600 0.02319 90 3PZ -0.03834 0.01641 0.00094 -0.05351 -0.04403 91 4XX 0.00366 -0.00084 0.00057 -0.00135 0.00217 92 4YY -0.00402 0.00138 -0.00071 -0.00242 0.00884 93 4ZZ 0.00655 -0.00074 0.00002 -0.00106 -0.00152 94 4XY -0.00205 0.00071 -0.00017 -0.00033 -0.00428 95 4XZ 0.00165 -0.00084 0.00177 0.00235 0.00539 96 4YZ 0.00623 -0.00037 -0.00056 -0.00215 0.01051 97 10 H 1S -0.06479 0.03302 0.01759 -0.11823 -0.12807 98 2S -0.02651 0.02056 0.01787 -0.07923 -0.07732 99 11 H 1S 0.11594 0.00613 0.00309 -0.11394 0.12718 100 2S 0.05033 0.00712 0.00335 -0.06907 0.07882 101 12 H 1S 0.11594 0.00614 0.00311 -0.11394 -0.12717 102 2S 0.05033 0.00714 0.00336 -0.06906 -0.07881 103 13 C 1S 0.04070 -0.00055 -0.00047 0.00253 0.04568 104 2S -0.08231 0.00017 0.00106 -0.00467 -0.09251 105 2PX -0.08041 -0.00160 -0.02410 -0.06517 -0.09586 106 2PY -0.07817 -0.00868 -0.00007 0.09210 0.03426 107 2PZ 0.07204 -0.04597 -0.05561 0.09589 0.05658 108 3S -0.08200 0.00458 0.00443 -0.01096 -0.12495 109 3PX -0.02709 -0.00453 -0.01235 -0.02439 -0.04121 110 3PY -0.02369 -0.00287 -0.00032 0.03839 0.01620 111 3PZ 0.02413 -0.01340 -0.02144 0.03972 0.02438 112 4XX 0.00245 -0.00037 -0.00036 -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 -0.00581 117 4YZ -0.00370 0.00018 0.00057 0.00210 -0.00562 118 14 H 1S -0.04629 -0.00434 -0.01777 -0.03888 -0.08952 119 2S -0.02120 -0.00130 -0.01085 -0.02752 -0.05309 120 15 H 1S -0.04273 0.02717 0.03109 -0.06037 -0.06688 121 2S -0.02045 0.02295 0.02214 -0.03979 -0.03629 122 16 C 1S 0.04070 -0.00054 -0.00047 0.00253 -0.04567 123 2S -0.08231 0.00015 0.00105 -0.00468 0.09251 124 2PX -0.08043 -0.00161 -0.02410 -0.06515 0.09596 125 2PY 0.07813 0.00869 0.00008 -0.09214 0.03432 126 2PZ 0.07206 -0.04596 -0.05561 0.09586 -0.05647 127 3S -0.08200 0.00457 0.00442 -0.01096 0.12495 128 3PX -0.02709 -0.00454 -0.01236 -0.02438 0.04124 129 3PY 0.02368 0.00287 0.00033 -0.03841 0.01622 130 3PZ 0.02414 -0.01339 -0.02145 0.03971 -0.02433 131 4XX 0.00245 -0.00037 -0.00037 -0.00148 0.00161 132 4YY -0.00227 -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 -0.04628 -0.00436 -0.01779 -0.03887 0.08958 138 2S -0.02120 -0.00131 -0.01085 -0.02752 0.05313 139 18 H 1S -0.04273 0.02716 0.03108 -0.06039 0.06684 140 2S -0.02046 0.02294 0.02214 -0.03980 0.03626 141 19 C 1S -0.00169 -0.00800 0.00615 0.00293 0.00001 142 2S 0.00472 0.01626 -0.01167 -0.00569 -0.00001 143 2PX -0.01516 -0.20376 0.11768 -0.04149 0.00003 144 2PY 0.00004 -0.00001 0.00000 -0.00001 -0.09020 145 2PZ 0.01694 0.04307 0.34133 0.05992 0.00005 146 3S 0.00453 0.03589 -0.02013 -0.00545 -0.00002 147 3PX -0.00584 -0.06428 0.04603 -0.01729 0.00001 148 3PY 0.00001 -0.00001 0.00000 -0.00001 -0.03621 149 3PZ 0.00686 0.01506 0.14603 0.02876 0.00002 150 4XX -0.00153 -0.01013 -0.00514 -0.00337 0.00000 151 4YY 0.00064 -0.00082 0.00161 0.00071 0.00000 152 4ZZ 0.00033 0.00857 0.00266 0.00255 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 -0.00457 154 4XZ 0.00154 0.01017 -0.00345 0.00243 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00103 156 20 H 1S 0.00990 0.05253 0.14692 0.03198 0.00002 157 2S 0.00325 0.03539 0.09049 0.01698 0.00002 158 21 H 1S 0.00258 0.07566 -0.15169 -0.00263 -0.00003 159 2S 0.00192 0.05463 -0.09213 0.00218 -0.00002 160 22 O 1S -0.00714 -0.03099 -0.01200 -0.01354 -0.00507 161 2S 0.01761 0.07134 0.02253 0.03028 0.01044 162 2PX -0.00056 -0.02472 0.07656 0.00504 0.09814 163 2PY 0.02707 0.20562 0.02751 0.06723 0.01476 164 2PZ 0.01274 -0.03920 0.21113 0.02042 -0.04797 165 3S 0.01962 0.10268 0.05783 0.05109 0.02824 166 3PX -0.00320 -0.02180 0.04779 -0.00030 0.05226 167 3PY 0.01600 0.12145 0.01152 0.03847 0.00481 168 3PZ 0.00773 -0.01899 0.11914 0.01127 -0.02383 169 4XX 0.00184 0.00787 0.00095 0.00238 -0.00099 170 4YY -0.00183 -0.01783 -0.00217 -0.00563 -0.00138 171 4ZZ 0.00041 0.00773 -0.00410 0.00093 -0.00028 172 4XY 0.00171 0.00926 -0.00574 0.00109 -0.00433 173 4XZ -0.00005 -0.00312 -0.00350 -0.00141 -0.00056 174 4YZ -0.00200 -0.00441 -0.01509 -0.00349 0.00187 175 23 O 1S -0.00714 -0.03099 -0.01200 -0.01354 0.00506 176 2S 0.01759 0.07135 0.02254 0.03028 -0.01041 177 2PX -0.00048 -0.02474 0.07661 0.00503 -0.09815 178 2PY -0.02709 -0.20564 -0.02755 -0.06725 0.01471 179 2PZ 0.01267 -0.03923 0.21115 0.02044 0.04803 180 3S 0.01960 0.10268 0.05786 0.05109 -0.02820 181 3PX -0.00316 -0.02181 0.04782 -0.00031 -0.05226 182 3PY -0.01601 -0.12146 -0.01154 -0.03848 0.00479 183 3PZ 0.00769 -0.01901 0.11916 0.01127 0.02386 184 4XX 0.00185 0.00787 0.00095 0.00238 0.00099 185 4YY -0.00183 -0.01783 -0.00218 -0.00564 0.00138 186 4ZZ 0.00042 0.00773 -0.00410 0.00093 0.00028 187 4XY -0.00171 -0.00926 0.00574 -0.00109 -0.00433 188 4XZ -0.00006 -0.00312 -0.00350 -0.00141 0.00055 189 4YZ 0.00200 0.00441 0.01510 0.00349 0.00187 26 27 28 29 30 O O O O O Eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 1 1 C 1S -0.01980 0.03905 0.00118 0.00036 0.01173 2 2S 0.04498 -0.07667 -0.00589 -0.00408 -0.01812 3 2PX -0.06110 -0.11940 0.07456 0.03510 0.00406 4 2PY 0.00039 -0.06448 -0.00050 -0.01628 -0.00905 5 2PZ 0.05018 0.19267 -0.20316 -0.02439 0.02228 6 3S 0.05338 -0.13096 -0.00417 0.00474 -0.08514 7 3PX -0.02731 -0.03244 0.01627 0.01110 0.00798 8 3PY 0.00924 0.00143 -0.00218 -0.00685 0.02887 9 3PZ 0.01705 0.05473 -0.07790 -0.00588 0.00031 10 4XX -0.00564 0.00750 -0.00366 -0.00229 -0.00063 11 4YY 0.00143 -0.00156 0.00209 0.00056 0.00203 12 4ZZ -0.00053 -0.00159 0.00342 0.00105 0.00098 13 4XY -0.00288 -0.01268 0.00595 -0.00017 0.00031 14 4XZ -0.00215 -0.00508 0.00268 0.00240 0.00030 15 4YZ 0.00245 0.02117 -0.00409 -0.00022 0.00355 16 2 C 1S 0.00340 -0.02704 -0.00008 0.00108 0.02666 17 2S -0.00578 0.05462 0.00165 -0.00169 -0.06290 18 2PX 0.02751 0.02383 0.05383 -0.14845 -0.07354 19 2PY 0.02370 0.03902 0.01062 -0.03119 0.26786 20 2PZ 0.07849 -0.01308 0.02385 0.23025 -0.06604 21 3S -0.01481 0.07821 -0.00698 -0.01375 -0.08739 22 3PX 0.01387 0.00673 0.02308 -0.05359 -0.02931 23 3PY 0.01521 0.00842 0.01336 -0.00548 0.07494 24 3PZ 0.03215 0.00707 0.01204 0.07457 -0.03259 25 4XX 0.00549 -0.00123 0.00108 -0.00397 -0.00213 26 4YY -0.00120 0.00413 -0.00074 -0.00235 0.01220 27 4ZZ -0.00333 -0.00633 -0.00121 0.00492 -0.00201 28 4XY -0.00146 -0.00121 -0.00204 0.00381 0.00061 29 4XZ 0.00089 -0.00059 0.00109 0.00210 0.00072 30 4YZ -0.00202 -0.00009 -0.00107 -0.00380 0.00285 31 3 C 1S 0.00336 0.02705 -0.00008 0.00108 -0.02666 32 2S -0.00569 -0.05464 0.00164 -0.00167 0.06291 33 2PX 0.02761 -0.02376 0.05385 -0.14842 0.07350 34 2PY -0.02375 0.03895 -0.01059 0.03112 0.26786 35 2PZ 0.07847 0.01333 0.02385 0.23029 0.06605 36 3S -0.01467 -0.07824 -0.00699 -0.01372 0.08741 37 3PX 0.01390 -0.00669 0.02309 -0.05358 0.02930 38 3PY -0.01521 0.00837 -0.01334 0.00546 0.07494 39 3PZ 0.03218 -0.00696 0.01205 0.07458 0.03259 40 4XX 0.00548 0.00124 0.00108 -0.00396 0.00213 41 4YY -0.00119 -0.00413 -0.00074 -0.00235 -0.01220 42 4ZZ -0.00334 0.00632 -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 -0.00008 0.00107 0.00380 0.00285 46 4 C 1S -0.01970 -0.03910 0.00121 0.00036 -0.01173 47 2S 0.04479 0.07678 -0.00594 -0.00409 0.01812 48 2PX -0.06139 0.11931 0.07445 0.03508 -0.00408 49 2PY -0.00024 -0.06444 0.00058 0.01629 -0.00911 50 2PZ 0.05066 -0.19270 -0.20298 -0.02437 -0.02229 51 3S 0.05302 0.13108 -0.00426 0.00473 0.08513 52 3PX -0.02739 0.03238 0.01624 0.01110 -0.00799 53 3PY -0.00925 0.00142 0.00220 0.00684 0.02885 54 3PZ 0.01718 -0.05474 -0.07785 -0.00588 -0.00030 55 4XX -0.00563 -0.00751 -0.00365 -0.00229 0.00063 56 4YY 0.00143 0.00156 0.00209 0.00056 -0.00204 57 4ZZ -0.00053 0.00159 0.00341 0.00105 -0.00098 58 4XY 0.00292 -0.01268 -0.00594 0.00017 0.00031 59 4XZ -0.00216 0.00508 0.00267 0.00240 -0.00031 60 4YZ -0.00250 0.02116 0.00407 0.00022 0.00355 61 5 H 1S -0.01742 -0.17740 0.09707 0.00889 -0.02031 62 2S -0.02809 -0.13972 0.07210 0.00583 -0.01264 63 6 H 1S -0.01787 0.17742 0.09691 0.00887 0.02033 64 2S -0.02844 0.13970 0.07197 0.00581 0.01266 65 7 C 1S 0.00261 0.02760 -0.00239 -0.00474 0.00868 66 2S -0.00828 -0.05881 0.00484 0.00977 -0.02299 67 2PX 0.02550 0.02545 0.03924 0.00429 -0.08808 68 2PY 0.06129 -0.03358 0.00966 0.19373 0.01379 69 2PZ -0.00833 -0.04838 0.01799 -0.17663 0.17989 70 3S -0.00198 -0.06823 0.00679 0.01263 -0.02900 71 3PX 0.01168 0.00266 0.02087 -0.00359 -0.02638 72 3PY 0.01741 -0.01950 0.00210 0.07023 0.03521 73 3PZ -0.00440 -0.01266 0.00707 -0.06669 0.03026 74 4XX 0.00169 0.00125 0.00048 -0.00202 0.00013 75 4YY -0.00107 0.00304 0.00031 -0.00312 0.00825 76 4ZZ -0.00046 -0.00162 -0.00092 0.00348 -0.00319 77 4XY -0.00028 0.00282 -0.00068 0.00043 -0.00635 78 4XZ -0.00142 0.00227 -0.00273 0.00258 0.00098 79 4YZ -0.00131 -0.00534 -0.00071 -0.00129 0.01036 80 8 H 1S 0.00461 -0.06594 0.00441 -0.02097 0.10617 81 2S 0.00670 -0.04508 0.00461 -0.02016 0.10361 82 9 C 1S 0.00266 -0.02759 -0.00239 -0.00473 -0.00868 83 2S -0.00837 0.05879 0.00484 0.00976 0.02299 84 2PX 0.02557 -0.02535 0.03925 0.00437 0.08807 85 2PY -0.06123 -0.03378 -0.00965 -0.19368 0.01388 86 2PZ -0.00842 0.04834 0.01798 -0.17673 -0.17985 87 3S -0.00209 0.06823 0.00679 0.01261 0.02900 88 3PX 0.01169 -0.00261 0.02086 -0.00357 0.02637 89 3PY -0.01736 -0.01955 -0.00209 -0.07021 0.03523 90 3PZ -0.00442 0.01265 0.00707 -0.06671 -0.03023 91 4XX 0.00169 -0.00125 0.00048 -0.00201 -0.00013 92 4YY -0.00107 -0.00304 0.00031 -0.00312 -0.00826 93 4ZZ -0.00047 0.00162 -0.00092 0.00348 0.00319 94 4XY 0.00028 0.00283 0.00068 -0.00043 -0.00635 95 4XZ -0.00142 -0.00227 -0.00273 0.00258 -0.00099 96 4YZ 0.00132 -0.00533 0.00071 0.00130 0.01035 97 10 H 1S 0.00451 0.06595 0.00441 -0.02101 -0.10616 98 2S 0.00663 0.04510 0.00461 -0.02020 -0.10360 99 11 H 1S 0.00529 -0.04742 0.00169 -0.01723 -0.14877 100 2S 0.00400 -0.03228 -0.00270 -0.01649 -0.15130 101 12 H 1S 0.00523 0.04744 0.00171 -0.01722 0.14877 102 2S 0.00396 0.03229 -0.00269 -0.01647 0.15130 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 0.20970 0.00681 0.09197 0.11207 -0.02584 106 2PY 0.00034 -0.00188 -0.02192 0.13300 0.01530 107 2PZ 0.13923 -0.05249 0.10838 -0.16388 0.14479 108 3S 0.00479 0.02627 -0.00947 -0.02053 0.06318 109 3PX 0.09158 -0.00705 0.03534 0.04793 -0.00821 110 3PY -0.00056 0.00938 -0.00668 0.06659 0.03969 111 3PZ 0.06148 -0.01877 0.05196 -0.07194 0.06740 112 4XX 0.00866 -0.00045 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 -0.00106 -0.00049 -0.00198 -0.00143 116 4XZ 0.00239 0.00245 0.00065 0.00408 -0.00623 117 4YZ -0.00201 0.00436 -0.00163 0.00189 -0.00696 118 14 H 1S 0.13167 0.00354 0.06576 0.00964 0.01167 119 2S 0.09847 0.00546 0.05393 0.01198 0.00671 120 15 H 1S -0.09807 0.04048 -0.06515 0.05050 -0.07715 121 2S -0.07766 0.03783 -0.04258 0.04869 -0.06554 122 16 C 1S -0.00079 0.00722 0.00409 0.00367 0.00875 123 2S 0.00132 -0.01264 -0.00955 -0.00881 -0.01489 124 2PX 0.20967 -0.00623 0.09192 0.11209 0.02583 125 2PY -0.00037 -0.00190 0.02188 -0.13292 0.01533 126 2PZ 0.13914 0.05288 0.10838 -0.16395 -0.14474 127 3S 0.00480 -0.02626 -0.00950 -0.02054 -0.06317 128 3PX 0.09154 0.00730 0.03531 0.04794 0.00820 129 3PY 0.00052 0.00938 0.00665 -0.06654 0.03970 130 3PZ 0.06145 0.01896 0.05196 -0.07197 -0.06736 131 4XX 0.00866 0.00048 0.00514 -0.00223 -0.00291 132 4YY 0.00004 0.00202 -0.00104 0.00154 0.00511 133 4ZZ -0.00719 -0.00100 -0.00403 0.00299 -0.00020 134 4XY 0.00157 -0.00105 0.00049 0.00198 -0.00143 135 4XZ 0.00240 -0.00244 0.00065 0.00408 0.00623 136 4YZ 0.00201 0.00437 0.00163 -0.00189 -0.00696 137 17 H 1S 0.13164 -0.00317 0.06573 0.00961 -0.01170 138 2S 0.09846 -0.00518 0.05391 0.01196 -0.00673 139 18 H 1S -0.09798 -0.04075 -0.06515 0.05053 0.07713 140 2S -0.07757 -0.03804 -0.04257 0.04872 0.06553 141 19 C 1S -0.01425 0.00000 0.02213 0.00482 -0.00001 142 2S 0.02958 0.00001 -0.04355 -0.01006 0.00001 143 2PX -0.14655 -0.00005 0.26764 0.01854 0.00002 144 2PY 0.00023 -0.19256 0.00010 0.00001 -0.03018 145 2PZ 0.16280 0.00016 -0.02319 -0.04745 0.00000 146 3S 0.03607 0.00001 -0.06235 -0.01053 0.00001 147 3PX -0.05679 -0.00002 0.09988 0.00633 0.00001 148 3PY 0.00010 -0.08481 0.00005 0.00001 -0.00597 149 3PZ 0.06678 0.00007 -0.00882 -0.01646 0.00000 150 4XX 0.00217 0.00000 -0.01173 -0.00167 0.00000 151 4YY -0.01759 -0.00001 0.02779 0.00656 0.00000 152 4ZZ 0.01538 0.00001 -0.01589 -0.00455 0.00000 153 4XY 0.00001 -0.00857 0.00000 0.00000 -0.00155 154 4XZ 0.00031 0.00000 -0.00579 0.00232 0.00000 155 4YZ -0.00001 0.00422 0.00000 0.00000 0.00340 156 20 H 1S 0.12955 0.00011 -0.08176 -0.03915 0.00001 157 2S 0.09072 0.00008 -0.05725 -0.03256 0.00001 158 21 H 1S 0.03431 -0.00002 -0.14785 0.00073 -0.00001 159 2S 0.02401 -0.00002 -0.10850 0.00333 -0.00001 160 22 O 1S 0.01030 -0.01716 -0.01852 -0.00592 -0.00588 161 2S -0.02385 0.03778 0.04254 0.01226 0.00924 162 2PX 0.12894 0.22477 -0.19758 -0.04916 0.02980 163 2PY 0.05484 0.03587 -0.03812 0.01564 0.03580 164 2PZ -0.02742 -0.06193 0.09761 0.02823 0.03719 165 3S -0.04588 0.08332 0.07699 0.02611 0.03735 166 3PX 0.06842 0.11873 -0.10836 -0.02769 0.02349 167 3PY 0.02776 0.01195 -0.01583 0.01339 0.01955 168 3PZ -0.00903 -0.02662 0.05161 0.01718 0.02470 169 4XX 0.00431 -0.00124 -0.00751 -0.00015 -0.00020 170 4YY -0.00403 -0.00197 0.00336 -0.00144 -0.00256 171 4ZZ 0.00298 -0.00339 -0.00022 -0.00108 -0.00230 172 4XY -0.00538 -0.00937 0.00788 0.00225 -0.00096 173 4XZ -0.00455 -0.00008 0.00245 0.00178 0.00047 174 4YZ -0.00088 0.00241 -0.00408 -0.00081 -0.00167 175 23 O 1S 0.01026 0.01717 -0.01853 -0.00592 0.00590 176 2S -0.02375 -0.03781 0.04257 0.01227 -0.00927 177 2PX 0.12950 -0.22462 -0.19734 -0.04913 -0.02977 178 2PY -0.05493 0.03577 0.03809 -0.01565 0.03588 179 2PZ -0.02758 0.06196 0.09757 0.02820 -0.03721 180 3S -0.04565 -0.08337 0.07706 0.02611 -0.03741 181 3PX 0.06871 -0.11865 -0.10823 -0.02768 -0.02347 182 3PY -0.02780 0.01190 0.01582 -0.01339 0.01959 183 3PZ -0.00910 0.02665 0.05160 0.01716 -0.02470 184 4XX 0.00430 0.00124 -0.00751 -0.00015 0.00020 185 4YY -0.00404 0.00197 0.00336 -0.00144 0.00256 186 4ZZ 0.00297 0.00340 -0.00023 -0.00108 0.00230 187 4XY 0.00540 -0.00936 -0.00787 -0.00224 -0.00096 188 4XZ -0.00455 0.00007 0.00245 0.00178 -0.00047 189 4YZ 0.00087 0.00241 0.00408 0.00080 -0.00167 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 0.00536 0.01143 0.01223 0.01541 -0.00447 2 2S -0.01190 -0.02438 -0.02566 -0.03481 0.01597 3 2PX -0.06326 -0.11944 0.09585 0.08545 -0.14539 4 2PY 0.11738 0.23042 -0.00449 0.02346 -0.18101 5 2PZ -0.02587 -0.04968 0.04159 -0.07334 -0.07954 6 3S -0.02486 -0.04559 -0.05272 -0.07158 0.00431 7 3PX -0.03417 -0.05474 0.06075 0.00087 -0.08093 8 3PY 0.02758 0.05933 0.01997 0.06542 -0.05893 9 3PZ -0.00511 -0.02494 0.02723 -0.00321 -0.06470 10 4XX 0.00331 0.00954 -0.00702 -0.01075 0.00084 11 4YY -0.00439 -0.00880 0.00348 0.01020 0.00548 12 4ZZ 0.00385 0.00627 0.00549 0.00160 -0.01066 13 4XY 0.00345 0.00532 0.00403 -0.00058 -0.00014 14 4XZ -0.00492 -0.00892 0.00345 0.00606 0.00358 15 4YZ -0.00192 -0.00362 0.00541 -0.00105 0.00793 16 2 C 1S 0.00040 -0.00306 -0.00569 0.00693 -0.00640 17 2S -0.00151 0.00763 0.01715 -0.01697 0.01795 18 2PX -0.01288 0.01472 -0.06018 0.02589 0.10673 19 2PY 0.02938 -0.03155 -0.12611 0.03702 -0.02179 20 2PZ 0.03669 0.02875 -0.04286 0.03902 0.07076 21 3S -0.00561 0.00986 -0.02464 -0.02037 0.00485 22 3PX 0.01383 0.00446 -0.05212 0.01219 0.05843 23 3PY 0.01082 0.00058 -0.01707 0.00496 -0.00418 24 3PZ -0.01706 0.01246 -0.03429 0.03624 0.05148 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 0.00269 0.00612 -0.00419 0.00654 28 4XY 0.00422 -0.00450 0.00171 -0.00075 -0.00246 29 4XZ 0.00120 0.00003 -0.00079 0.00185 -0.00081 30 4YZ -0.01047 0.00386 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 -0.01716 0.01696 0.01793 33 2PX -0.01288 0.01469 0.06017 -0.02588 0.10670 34 2PY -0.02940 0.03147 -0.12613 0.03703 0.02175 35 2PZ 0.03668 0.02875 0.04275 -0.03897 0.07084 36 3S -0.00558 0.00986 0.02464 0.02034 0.00486 37 3PX 0.01383 0.00445 0.05210 -0.01218 0.05845 38 3PY -0.01080 -0.00059 -0.01706 0.00498 0.00418 39 3PZ -0.01706 0.01246 0.03424 -0.03620 0.05151 40 4XX -0.00089 -0.00260 0.00103 -0.00418 -0.00645 41 4YY 0.00270 -0.00227 0.00598 -0.00112 -0.00452 42 4ZZ -0.00052 0.00268 -0.00612 0.00420 0.00654 43 4XY -0.00422 0.00450 0.00171 -0.00075 0.00246 44 4XZ 0.00120 0.00003 0.00079 -0.00185 -0.00081 45 4YZ 0.01047 -0.00386 0.00076 -0.00121 0.00122 46 4 C 1S 0.00535 0.01143 -0.01223 -0.01541 -0.00448 47 2S -0.01189 -0.02438 0.02567 0.03483 0.01598 48 2PX -0.06326 -0.11948 -0.09574 -0.08549 -0.14538 49 2PY -0.11737 -0.23040 -0.00452 0.02357 0.18101 50 2PZ -0.02589 -0.04971 -0.04154 0.07332 -0.07955 51 3S -0.02484 -0.04559 0.05274 0.07159 0.00434 52 3PX -0.03417 -0.05475 -0.06070 -0.00089 -0.08095 53 3PY -0.02757 -0.05931 0.01996 0.06545 0.05892 54 3PZ -0.00511 -0.02496 -0.02719 0.00320 -0.06469 55 4XX 0.00331 0.00955 0.00702 0.01075 0.00084 56 4YY -0.00439 -0.00880 -0.00348 -0.01020 0.00549 57 4ZZ 0.00385 0.00627 -0.00549 -0.00160 -0.01067 58 4XY -0.00345 -0.00531 0.00403 -0.00057 0.00014 59 4XZ -0.00492 -0.00892 -0.00344 -0.00606 0.00358 60 4YZ 0.00192 0.00362 0.00541 -0.00105 -0.00792 61 5 H 1S 0.04808 0.08529 -0.01209 0.03992 -0.06527 62 2S 0.05598 0.08496 -0.00480 0.03838 -0.07198 63 6 H 1S 0.04808 0.08528 0.01210 -0.03996 -0.06525 64 2S 0.05597 0.08496 0.00481 -0.03843 -0.07197 65 7 C 1S -0.01886 0.00414 -0.00775 0.00530 -0.00793 66 2S 0.04385 -0.00812 0.00949 -0.01310 0.01960 67 2PX 0.07046 0.00819 -0.01648 0.01408 0.12814 68 2PY -0.18924 0.11946 -0.00627 -0.00272 0.08253 69 2PZ -0.12423 0.03041 -0.05109 0.00117 0.01029 70 3S 0.06863 -0.01612 0.08490 -0.02828 0.00545 71 3PX 0.02687 0.01340 -0.00885 -0.00309 0.07368 72 3PY -0.05031 0.03670 -0.02490 -0.00254 0.02835 73 3PZ -0.04608 0.01361 -0.05042 0.00498 0.01502 74 4XX -0.00332 0.00156 -0.00136 0.00070 0.00004 75 4YY 0.00574 -0.00242 -0.00511 0.00114 -0.00060 76 4ZZ -0.00860 0.00451 0.00298 -0.00221 -0.00022 77 4XY 0.00132 -0.00129 -0.00157 0.00125 -0.00261 78 4XZ 0.00520 -0.00401 0.00151 -0.00003 -0.00542 79 4YZ -0.00236 0.00049 -0.00159 -0.00081 -0.00109 80 8 H 1S -0.12057 0.04954 -0.01526 -0.01176 0.01044 81 2S -0.11930 0.04878 -0.00095 -0.00445 0.01306 82 9 C 1S -0.01886 0.00414 0.00775 -0.00531 -0.00793 83 2S 0.04385 -0.00813 -0.00950 0.01311 0.01959 84 2PX 0.07040 0.00820 0.01642 -0.01403 0.12818 85 2PY 0.18930 -0.11947 -0.00617 -0.00275 -0.08249 86 2PZ -0.12418 0.03042 0.05110 -0.00118 0.01024 87 3S 0.06860 -0.01617 -0.08491 0.02828 0.00540 88 3PX 0.02685 0.01341 0.00882 0.00312 0.07368 89 3PY 0.05033 -0.03672 -0.02487 -0.00255 -0.02835 90 3PZ -0.04606 0.01363 0.05041 -0.00498 0.01502 91 4XX -0.00332 0.00156 0.00136 -0.00070 0.00004 92 4YY 0.00574 -0.00241 0.00511 -0.00114 -0.00060 93 4ZZ -0.00860 0.00451 -0.00298 0.00221 -0.00022 94 4XY -0.00132 0.00130 -0.00157 0.00125 0.00261 95 4XZ 0.00520 -0.00401 -0.00151 0.00003 -0.00541 96 4YZ 0.00237 -0.00049 -0.00159 -0.00081 0.00109 97 10 H 1S -0.12057 0.04956 0.01524 0.01176 0.01042 98 2S -0.11930 0.04880 0.00094 0.00445 0.01302 99 11 H 1S 0.02108 -0.01890 0.07142 -0.01551 -0.02341 100 2S 0.02026 -0.02646 0.07460 -0.03195 -0.02576 101 12 H 1S 0.02107 -0.01895 -0.07140 0.01550 -0.02344 102 2S 0.02025 -0.02652 -0.07457 0.03195 -0.02579 103 13 C 1S 0.01875 -0.01129 0.00689 -0.00206 -0.00178 104 2S -0.04058 0.02638 -0.00956 0.00663 0.00151 105 2PX 0.08384 -0.07657 0.16741 -0.14284 -0.08420 106 2PY -0.19838 0.13951 -0.00464 -0.00125 -0.06106 107 2PZ -0.12415 0.02479 0.11388 -0.10269 -0.05859 108 3S -0.07966 0.03240 -0.06563 0.00138 0.01408 109 3PX 0.05122 -0.03448 0.08261 -0.05866 -0.04106 110 3PY -0.08012 0.06424 -0.02461 0.00645 -0.03076 111 3PZ -0.05449 0.01567 0.03585 -0.05102 -0.02359 112 4XX 0.00294 -0.00629 0.00588 -0.00631 -0.00833 113 4YY -0.00640 0.00441 0.00262 -0.00034 -0.00195 114 4ZZ 0.00881 -0.00108 -0.00716 0.00654 0.00992 115 4XY 0.00006 0.00016 -0.00961 0.00886 0.00009 116 4XZ 0.00390 -0.00251 0.00326 -0.00188 -0.00151 117 4YZ 0.00092 0.00023 -0.00929 0.00753 0.00009 118 14 H 1S 0.05302 -0.06154 0.11865 -0.10631 -0.05191 119 2S 0.04640 -0.06014 0.11154 -0.10343 -0.05389 120 15 H 1S 0.09373 -0.02347 -0.10143 0.08842 0.06532 121 2S 0.09644 -0.01928 -0.10002 0.08316 0.06315 122 16 C 1S 0.01874 -0.01129 -0.00689 0.00206 -0.00178 123 2S -0.04058 0.02638 0.00956 -0.00664 0.00152 124 2PX 0.08380 -0.07656 -0.16734 0.14281 -0.08441 125 2PY 0.19844 -0.13954 -0.00470 -0.00120 0.06108 126 2PZ -0.12408 0.02479 -0.11386 0.10268 -0.05866 127 3S -0.07964 0.03243 0.06563 -0.00137 0.01411 128 3PX 0.05120 -0.03448 -0.08258 0.05864 -0.04116 129 3PY 0.08014 -0.06428 -0.02464 0.00648 0.03076 130 3PZ -0.05444 0.01567 -0.03586 0.05102 -0.02360 131 4XX 0.00294 -0.00628 -0.00588 0.00630 -0.00833 132 4YY -0.00640 0.00441 -0.00261 0.00033 -0.00195 133 4ZZ 0.00881 -0.00109 0.00715 -0.00653 0.00993 134 4XY -0.00007 -0.00016 -0.00961 0.00886 -0.00011 135 4XZ 0.00390 -0.00251 -0.00326 0.00188 -0.00152 136 4YZ -0.00093 -0.00022 -0.00929 0.00753 -0.00010 137 17 H 1S 0.05299 -0.06153 -0.11863 0.10630 -0.05205 138 2S 0.04637 -0.06013 -0.11152 0.10343 -0.05402 139 18 H 1S 0.09375 -0.02350 0.10136 -0.08838 0.06541 140 2S 0.09646 -0.01931 0.09996 -0.08312 0.06323 141 19 C 1S -0.01612 -0.02995 0.00000 0.00001 0.02288 142 2S 0.04096 0.07405 0.00000 -0.00002 -0.05581 143 2PX 0.07066 0.12801 0.00001 -0.00002 -0.03504 144 2PY -0.00001 -0.00001 -0.07706 -0.13506 -0.00002 145 2PZ 0.05923 0.10328 -0.00004 0.00004 0.20387 146 3S 0.04027 0.07739 0.00000 -0.00003 -0.07807 147 3PX 0.02308 0.05228 0.00001 -0.00002 -0.03715 148 3PY 0.00000 0.00000 -0.00727 0.00273 -0.00002 149 3PZ 0.02010 0.02755 -0.00001 0.00002 0.05911 150 4XX 0.00215 0.00364 0.00000 0.00000 -0.01381 151 4YY -0.00707 -0.01380 0.00000 0.00000 0.00258 152 4ZZ 0.00454 0.00872 0.00000 0.00001 0.01489 153 4XY 0.00000 0.00000 -0.00317 -0.01642 0.00000 154 4XZ -0.00715 -0.01400 0.00000 0.00000 -0.01268 155 4YZ 0.00000 0.00000 0.01704 0.01360 0.00000 156 20 H 1S 0.04902 0.09033 -0.00003 0.00003 0.12355 157 2S 0.03186 0.07217 -0.00003 0.00004 0.13817 158 21 H 1S -0.03784 -0.06856 0.00001 -0.00002 -0.09776 159 2S -0.04375 -0.07977 0.00002 -0.00002 -0.09746 160 22 O 1S 0.02074 0.03798 -0.01955 -0.03009 -0.01776 161 2S -0.04036 -0.07510 0.03665 0.06086 0.03510 162 2PX 0.05051 0.09534 0.08883 -0.02280 -0.07138 163 2PY -0.10224 -0.19208 0.14268 0.33794 0.12037 164 2PZ -0.04939 -0.11007 0.22319 0.13253 -0.10194 165 3S -0.10034 -0.17946 0.09441 0.10704 0.08853 166 3PX 0.03133 0.06235 0.06565 -0.01547 -0.05530 167 3PY -0.06384 -0.12118 0.09043 0.22451 0.07440 168 3PZ -0.02979 -0.06853 0.14872 0.09403 -0.06636 169 4XX -0.00132 -0.00310 0.00290 0.00206 -0.00656 170 4YY 0.00802 0.01401 -0.00756 -0.01588 -0.00857 171 4ZZ 0.00361 0.00685 -0.00646 -0.00015 0.00654 172 4XY -0.00077 -0.00114 -0.00274 0.00341 -0.00057 173 4XZ -0.00199 -0.00373 0.00015 0.00069 -0.00437 174 4YZ 0.00086 0.00260 -0.01084 -0.01030 0.00481 175 23 O 1S 0.02074 0.03798 0.01955 0.03007 -0.01776 176 2S -0.04036 -0.07511 -0.03665 -0.06083 0.03510 177 2PX 0.05051 0.09531 -0.08885 0.02275 -0.07145 178 2PY 0.10228 0.19216 0.14272 0.33785 -0.12043 179 2PZ -0.04939 -0.11011 -0.22311 -0.13252 -0.10199 180 3S -0.10034 -0.17947 -0.09441 -0.10695 0.08850 181 3PX 0.03133 0.06233 -0.06566 0.01544 -0.05535 182 3PY 0.06387 0.12124 0.09045 0.22445 -0.07444 183 3PZ -0.02979 -0.06856 -0.14867 -0.09402 -0.06640 184 4XX -0.00132 -0.00311 -0.00290 -0.00206 -0.00656 185 4YY 0.00802 0.01402 0.00757 0.01587 -0.00857 186 4ZZ 0.00361 0.00685 0.00645 0.00015 0.00655 187 4XY 0.00077 0.00114 -0.00274 0.00341 0.00057 188 4XZ -0.00198 -0.00373 -0.00015 -0.00069 -0.00437 189 4YZ -0.00086 -0.00260 -0.01084 -0.01030 -0.00481 36 37 38 39 40 O O O O O Eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 1 1 C 1S 0.02811 0.00909 0.00006 -0.00738 0.00323 2 2S -0.06340 -0.02176 0.00184 0.02132 -0.00205 3 2PX -0.06181 -0.02462 -0.05206 0.06479 -0.06626 4 2PY -0.01672 -0.00569 -0.06286 0.02473 0.00220 5 2PZ -0.04908 -0.01977 -0.03170 0.02877 -0.08624 6 3S -0.09262 -0.02118 0.00416 -0.00223 -0.02139 7 3PX -0.07205 -0.04387 -0.03754 0.05214 -0.05138 8 3PY 0.01197 -0.00503 -0.01515 0.00543 -0.04383 9 3PZ -0.01566 0.01211 -0.02392 0.01899 -0.05153 10 4XX 0.00886 0.00254 0.00148 -0.01078 -0.00789 11 4YY 0.00599 0.00209 0.00265 0.00081 0.00127 12 4ZZ -0.01154 -0.00354 -0.00436 0.00764 0.00487 13 4XY -0.01009 -0.00335 0.00113 0.00056 -0.00408 14 4XZ 0.00530 0.00188 0.00245 -0.00767 -0.00825 15 4YZ 0.00130 0.00022 0.00304 -0.00174 -0.00641 16 2 C 1S -0.00833 -0.00157 0.00140 0.01294 0.01334 17 2S 0.02230 -0.00063 -0.00835 -0.02454 -0.02675 18 2PX 0.07217 -0.14645 -0.06574 0.10769 0.26169 19 2PY -0.02888 0.02820 0.19003 0.06199 0.08047 20 2PZ -0.07296 0.21882 -0.01470 0.07732 0.14976 21 3S 0.00857 0.04622 0.01566 -0.06983 -0.05654 22 3PX 0.03470 -0.05225 -0.02140 0.06683 0.21434 23 3PY -0.00702 -0.02673 0.05530 0.06267 0.03319 24 3PZ -0.03578 0.08817 -0.01112 0.04911 0.11551 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 0.00332 0.00152 -0.01063 0.00495 0.00609 28 4XY -0.00194 0.00372 -0.00367 -0.00537 -0.00226 29 4XZ -0.00270 0.00275 0.00448 0.01141 0.00598 30 4YZ 0.00260 -0.00791 -0.00110 -0.00084 -0.00136 31 3 C 1S 0.00832 0.00157 0.00140 0.01294 -0.01335 32 2S -0.02230 0.00064 -0.00836 -0.02453 0.02681 33 2PX -0.07214 0.14644 -0.06572 0.10776 -0.26156 34 2PY -0.02893 0.02827 -0.19003 -0.06199 0.08042 35 2PZ 0.07295 -0.21880 -0.01473 0.07731 -0.14969 36 3S -0.00856 -0.04621 0.01564 -0.06975 0.05643 37 3PX -0.03468 0.05226 -0.02140 0.06689 -0.21430 38 3PY -0.00703 -0.02670 -0.05530 -0.06264 0.03307 39 3PZ 0.03578 -0.08817 -0.01113 0.04909 -0.11539 40 4XX 0.00404 0.00651 -0.00653 -0.00236 0.00660 41 4YY 0.00127 -0.00334 0.02105 0.00185 -0.00182 42 4ZZ -0.00332 -0.00152 -0.01063 0.00494 -0.00610 43 4XY -0.00194 0.00373 0.00366 0.00536 -0.00225 44 4XZ 0.00270 -0.00275 0.00449 0.01141 -0.00602 45 4YZ 0.00261 -0.00791 0.00111 0.00085 -0.00136 46 4 C 1S -0.02811 -0.00909 0.00005 -0.00738 -0.00319 47 2S 0.06340 0.02176 0.00184 0.02131 0.00195 48 2PX 0.06183 0.02458 -0.05205 0.06480 0.06560 49 2PY -0.01676 -0.00567 0.06287 -0.02473 0.00240 50 2PZ 0.04909 0.01974 -0.03169 0.02877 0.08562 51 3S 0.09261 0.02117 0.00417 -0.00228 0.02108 52 3PX 0.07206 0.04384 -0.03754 0.05214 0.05089 53 3PY 0.01196 -0.00502 0.01516 -0.00544 -0.04363 54 3PZ 0.01567 -0.01213 -0.02391 0.01897 0.05112 55 4XX -0.00886 -0.00254 0.00148 -0.01078 0.00785 56 4YY -0.00599 -0.00209 0.00266 0.00081 -0.00127 57 4ZZ 0.01154 0.00353 -0.00436 0.00764 -0.00483 58 4XY -0.01009 -0.00335 -0.00113 -0.00056 -0.00412 59 4XZ -0.00530 -0.00188 0.00245 -0.00767 0.00824 60 4YZ 0.00130 0.00022 -0.00304 0.00174 -0.00644 61 5 H 1S -0.03695 -0.00889 -0.02567 0.03207 0.05700 62 2S -0.01607 0.01068 -0.03066 0.04243 0.09874 63 6 H 1S 0.03696 0.00888 -0.02567 0.03206 -0.05691 64 2S 0.01608 -0.01068 -0.03065 0.04243 -0.09853 65 7 C 1S -0.00562 -0.00160 -0.00440 -0.00855 -0.00571 66 2S 0.01408 0.01627 0.01510 0.00724 0.01367 67 2PX 0.00123 0.05411 0.01190 0.26887 0.18911 68 2PY 0.00339 0.01739 -0.21747 0.00214 0.02685 69 2PZ 0.05879 -0.19804 0.01166 0.08588 0.03624 70 3S 0.01895 -0.08278 0.00604 0.06367 -0.02570 71 3PX 0.01690 0.00126 0.00420 0.17109 0.12786 72 3PY 0.00372 0.04637 -0.07766 0.00614 0.05780 73 3PZ 0.01861 -0.02452 0.01529 0.04375 0.05442 74 4XX -0.00034 -0.00214 -0.00235 0.00031 0.00259 75 4YY -0.00066 0.00100 0.00965 0.00104 0.00290 76 4ZZ 0.00205 -0.00376 -0.00974 -0.00653 -0.00803 77 4XY -0.00032 0.00446 0.00060 -0.00713 0.01349 78 4XZ -0.00394 0.00630 0.00529 -0.00253 -0.00678 79 4YZ 0.00521 -0.01617 -0.00469 -0.00518 0.00061 80 8 H 1S 0.04505 -0.12969 -0.07676 -0.02526 -0.02835 81 2S 0.04283 -0.16009 -0.08731 -0.02213 -0.04489 82 9 C 1S 0.00563 0.00159 -0.00440 -0.00855 0.00570 83 2S -0.01408 -0.01626 0.01510 0.00724 -0.01367 84 2PX -0.00123 -0.05409 0.01183 0.26890 -0.18959 85 2PY 0.00341 0.01732 0.21747 -0.00208 0.02688 86 2PZ -0.05879 0.19804 0.01169 0.08589 -0.03648 87 3S -0.01895 0.08279 0.00605 0.06363 0.02569 88 3PX -0.01691 -0.00126 0.00417 0.17111 -0.12828 89 3PY 0.00373 0.04636 0.07765 -0.00611 0.05784 90 3PZ -0.01860 0.02453 0.01529 0.04377 -0.05463 91 4XX 0.00034 0.00213 -0.00235 0.00031 -0.00260 92 4YY 0.00066 -0.00099 0.00965 0.00104 -0.00290 93 4ZZ -0.00204 0.00375 -0.00974 -0.00653 0.00802 94 4XY -0.00032 0.00447 -0.00061 0.00713 0.01347 95 4XZ 0.00394 -0.00629 0.00529 -0.00253 0.00677 96 4YZ 0.00521 -0.01618 0.00470 0.00518 0.00061 97 10 H 1S -0.04505 0.12968 -0.07678 -0.02526 0.02832 98 2S -0.04284 0.16008 -0.08733 -0.02214 0.04490 99 11 H 1S 0.01495 -0.02976 0.15642 0.02272 -0.02017 100 2S 0.01824 -0.04246 0.17273 0.02419 -0.04834 101 12 H 1S -0.01493 0.02978 0.15643 0.02271 0.02021 102 2S -0.01822 0.04247 0.17273 0.02418 0.04838 103 13 C 1S 0.00464 -0.00715 -0.00600 0.00321 -0.00762 104 2S -0.00898 0.01884 0.01693 -0.00825 0.01065 105 2PX 0.15282 -0.11117 0.03081 -0.01513 0.06435 106 2PY 0.00853 -0.01628 0.26998 0.06318 0.01229 107 2PZ 0.00366 0.21044 -0.02777 -0.04124 0.04991 108 3S -0.02714 0.04957 0.00458 -0.01195 0.08256 109 3PX 0.08211 -0.06695 0.02645 -0.01010 0.03323 110 3PY -0.00286 -0.00701 0.13437 0.04400 0.02241 111 3PZ 0.00708 0.11142 -0.02323 0.00286 0.01929 112 4XX 0.00660 0.00250 -0.00613 -0.00782 0.01451 113 4YY -0.00017 0.00074 0.01200 0.00201 -0.00376 114 4ZZ -0.00371 -0.00669 -0.00848 0.00561 -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 -0.00239 -0.00168 -0.00092 118 14 H 1S 0.09802 -0.02594 -0.04330 -0.04241 0.08352 119 2S 0.09492 -0.02516 -0.04677 -0.04278 0.10267 120 15 H 1S -0.02901 -0.11871 -0.05352 0.01891 -0.06558 121 2S -0.02119 -0.12421 -0.05983 0.04917 -0.10791 122 16 C 1S -0.00464 0.00715 -0.00600 0.00321 0.00757 123 2S 0.00899 -0.01883 0.01693 -0.00825 -0.01055 124 2PX -0.15282 0.11118 0.03088 -0.01509 -0.06449 125 2PY 0.00847 -0.01624 -0.26996 -0.06317 0.01227 126 2PZ -0.00367 -0.21046 -0.02781 -0.04126 -0.04983 127 3S 0.02714 -0.04957 0.00457 -0.01190 -0.08227 128 3PX -0.08211 0.06695 0.02648 -0.01011 -0.03325 129 3PY -0.00289 -0.00699 -0.13435 -0.04401 0.02246 130 3PZ -0.00709 -0.11143 -0.02325 0.00287 -0.01921 131 4XX -0.00659 -0.00251 -0.00612 -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 -0.00066 -0.01336 0.00241 0.00168 -0.00092 137 17 H 1S -0.09802 0.02589 -0.04327 -0.04239 -0.08361 138 2S -0.09492 0.02510 -0.04674 -0.04274 -0.10291 139 18 H 1S 0.02898 0.11873 -0.05357 0.01889 0.06558 140 2S 0.02116 0.12423 -0.05988 0.04916 0.10787 141 19 C 1S 0.00000 0.00000 0.00621 -0.00533 0.00002 142 2S 0.00001 0.00000 -0.01556 0.01467 -0.00006 143 2PX -0.00002 0.00000 0.00822 -0.05050 -0.00011 144 2PY -0.10183 -0.01909 0.00001 0.00001 -0.03314 145 2PZ -0.00003 0.00002 0.06963 -0.11482 -0.00010 146 3S 0.00001 0.00000 -0.01864 0.01753 -0.00006 147 3PX -0.00001 0.00000 -0.00535 -0.01871 0.00005 148 3PY -0.00616 0.00207 0.00000 0.00000 -0.04265 149 3PZ -0.00001 0.00000 0.01477 -0.00287 0.00004 150 4XX 0.00000 0.00000 -0.00655 0.01594 0.00003 151 4YY 0.00000 0.00000 0.00247 -0.00582 -0.00001 152 4ZZ 0.00000 0.00000 0.00533 -0.01159 -0.00001 153 4XY -0.01949 -0.00617 0.00000 0.00000 0.00524 154 4XZ 0.00000 0.00000 -0.00635 0.01627 0.00003 155 4YZ -0.01355 -0.00623 0.00000 0.00000 0.00904 156 20 H 1S -0.00001 0.00001 0.04453 -0.09021 -0.00012 157 2S -0.00002 0.00001 0.05240 -0.13790 -0.00015 158 21 H 1S 0.00003 -0.00001 -0.04781 0.11327 0.00018 159 2S 0.00002 -0.00001 -0.05322 0.13722 0.00033 160 22 O 1S -0.01644 -0.00226 -0.00291 -0.00339 -0.00913 161 2S 0.03498 0.00672 0.00600 0.00398 0.02173 162 2PX -0.15360 -0.06800 -0.05099 0.14021 0.09587 163 2PY 0.22684 0.06393 0.03333 -0.02714 -0.02447 164 2PZ -0.26613 -0.10475 -0.05284 0.18924 0.11260 165 3S 0.05340 -0.00881 0.01071 0.03362 0.05329 166 3PX -0.11548 -0.05271 -0.03705 0.10661 0.06951 167 3PY 0.15538 0.04729 0.02442 -0.03024 -0.02284 168 3PZ -0.18574 -0.07152 -0.03391 0.12847 0.09053 169 4XX -0.00406 -0.00093 -0.00258 0.00356 -0.00381 170 4YY -0.01146 -0.00267 -0.00179 0.00221 0.00203 171 4ZZ 0.00766 0.00327 0.00291 -0.00935 0.00003 172 4XY 0.00718 0.00337 0.00107 -0.00469 -0.00352 173 4XZ 0.00203 0.00108 -0.00090 -0.00013 -0.00308 174 4YZ 0.00739 0.00312 0.00243 -0.00626 -0.00414 175 23 O 1S 0.01644 0.00226 -0.00292 -0.00339 0.00912 176 2S -0.03498 -0.00671 0.00601 0.00398 -0.02171 177 2PX 0.15365 0.06798 -0.05099 0.14020 -0.09531 178 2PY 0.22682 0.06390 -0.03336 0.02710 -0.02450 179 2PZ 0.26617 0.10472 -0.05283 0.18921 -0.11182 180 3S -0.05341 0.00881 0.01072 0.03365 -0.05321 181 3PX 0.11551 0.05270 -0.03705 0.10661 -0.06903 182 3PY 0.15537 0.04727 -0.02444 0.03022 -0.02288 183 3PZ 0.18577 0.07151 -0.03391 0.12844 -0.08990 184 4XX 0.00406 0.00093 -0.00258 0.00356 0.00380 185 4YY 0.01146 0.00267 -0.00179 0.00220 -0.00203 186 4ZZ -0.00766 -0.00327 0.00291 -0.00935 -0.00004 187 4XY 0.00718 0.00337 -0.00106 0.00469 -0.00350 188 4XZ -0.00203 -0.00108 -0.00090 -0.00013 0.00308 189 4YZ 0.00739 0.00312 -0.00243 0.00626 -0.00413 41 42 43 44 45 O V V V V Eigenvalues -- -0.19051 -0.00462 0.01543 0.08100 0.10931 1 1 C 1S 0.01540 -0.01249 -0.04277 -0.03551 -0.05562 2 2S -0.03325 0.03723 0.09872 0.06352 0.11712 3 2PX -0.21244 0.14613 0.24269 0.04331 0.03571 4 2PY -0.06647 0.02695 0.07026 0.09703 0.10480 5 2PZ -0.19721 0.09800 0.23171 -0.07924 0.06547 6 3S -0.09781 0.00897 0.17575 0.51317 0.46456 7 3PX -0.16593 0.16535 0.37698 0.06512 0.12662 8 3PY -0.06738 0.00691 0.21104 0.23038 0.23585 9 3PZ -0.13167 0.10712 0.15626 -0.15868 -0.12277 10 4XX -0.01088 -0.00741 -0.00215 -0.00634 -0.01314 11 4YY -0.00048 0.00140 -0.00199 0.00073 0.00059 12 4ZZ 0.01340 -0.00071 -0.00930 -0.00029 -0.00214 13 4XY 0.01254 -0.01301 0.01123 -0.00282 -0.00085 14 4XZ 0.00001 -0.01008 0.00279 0.00198 0.00468 15 4YZ 0.01079 -0.01230 0.01048 0.00173 -0.00009 16 2 C 1S -0.00529 0.02783 0.01043 -0.02659 0.00914 17 2S 0.01910 -0.04868 -0.04256 0.04839 -0.02014 18 2PX 0.04840 0.29126 0.02518 0.03290 0.17704 19 2PY 0.00427 0.09085 0.01676 0.08389 0.07812 20 2PZ 0.01275 0.17753 -0.00069 0.01122 0.12585 21 3S -0.02427 -0.21206 0.03614 0.33489 -0.05972 22 3PX 0.02135 0.37336 0.04581 0.01894 0.16830 23 3PY 0.02778 0.10333 0.00035 0.14689 0.16191 24 3PZ 0.03395 0.21158 -0.02539 0.06732 0.27873 25 4XX -0.00179 0.00834 0.00240 -0.00052 0.01077 26 4YY 0.00211 0.00244 -0.00417 -0.00943 -0.00296 27 4ZZ -0.00326 -0.00201 0.00511 0.00484 -0.00554 28 4XY -0.00073 0.00666 -0.00008 0.00460 0.00762 29 4XZ -0.01065 -0.00183 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 -0.01038 -0.02659 -0.00913 32 2S 0.01901 -0.04875 0.04248 0.04839 0.02013 33 2PX 0.04924 0.29138 -0.02467 0.03292 -0.17702 34 2PY -0.00452 -0.09085 0.01659 -0.08388 0.07812 35 2PZ 0.01323 0.17751 0.00101 0.01119 -0.12582 36 3S -0.02444 -0.21190 -0.03652 0.33487 0.05958 37 3PX 0.02208 0.37350 -0.04509 0.01899 -0.16841 38 3PY -0.02787 -0.10328 0.00013 -0.14692 0.16206 39 3PZ 0.03432 0.21150 0.02581 0.06728 -0.27874 40 4XX -0.00181 0.00834 -0.00239 -0.00052 -0.01077 41 4YY 0.00211 0.00243 0.00417 -0.00943 0.00295 42 4ZZ -0.00323 -0.00201 -0.00511 0.00484 0.00554 43 4XY 0.00074 -0.00666 -0.00009 -0.00460 0.00762 44 4XZ -0.01063 -0.00180 -0.02051 -0.00521 0.01015 45 4YZ 0.00187 -0.00214 0.00100 -0.00182 0.00537 46 4 C 1S 0.01540 -0.01256 0.04274 -0.03551 0.05561 47 2S -0.03325 0.03741 -0.09863 0.06353 -0.11707 48 2PX -0.21266 0.14658 -0.24245 0.04332 -0.03572 49 2PY 0.06651 -0.02711 0.07025 -0.09702 0.10485 50 2PZ -0.19748 0.09843 -0.23153 -0.07922 -0.06528 51 3S -0.09782 0.00917 -0.17562 0.51310 -0.46463 52 3PX -0.16610 0.16598 -0.37670 0.06517 -0.12683 53 3PY 0.06755 -0.00731 0.21104 -0.23037 0.23584 54 3PZ -0.13184 0.10734 -0.15603 -0.15868 0.12315 55 4XX -0.01090 -0.00742 0.00213 -0.00634 0.01313 56 4YY -0.00048 0.00140 0.00199 0.00073 -0.00057 57 4ZZ 0.01341 -0.00072 0.00930 -0.00030 0.00215 58 4XY -0.01252 0.01299 0.01125 0.00282 -0.00085 59 4XZ -0.00002 -0.01007 -0.00280 0.00198 -0.00468 60 4YZ -0.01077 0.01228 0.01050 -0.00173 -0.00007 61 5 H 1S 0.02322 0.03625 -0.06702 -0.00914 -0.03289 62 2S 0.06016 0.08383 -0.30325 -0.61199 -0.55363 63 6 H 1S 0.02339 0.03613 0.06708 -0.00915 0.03295 64 2S 0.06045 0.08327 0.30336 -0.61197 0.55417 65 7 C 1S -0.00217 -0.00427 -0.00498 -0.02227 0.02043 66 2S 0.00136 0.01118 0.00503 0.05014 -0.04526 67 2PX -0.15123 -0.16820 0.23510 -0.01649 -0.20725 68 2PY -0.02637 -0.03587 0.00128 0.02029 0.01416 69 2PZ -0.07720 -0.06522 0.11308 0.04496 -0.08045 70 3S -0.00283 0.03433 0.02705 0.19017 -0.19034 71 3PX -0.13458 -0.22149 0.30267 -0.07392 -0.33360 72 3PY -0.02432 -0.01859 0.05341 0.04061 -0.07074 73 3PZ -0.07267 -0.08813 0.15215 0.11424 -0.19126 74 4XX 0.00035 0.00747 0.00040 -0.00271 0.00384 75 4YY 0.00005 0.00489 -0.00188 0.00452 0.00762 76 4ZZ -0.00355 -0.01288 -0.00099 -0.00463 -0.00878 77 4XY 0.00614 0.01705 0.01285 0.00414 -0.00698 78 4XZ -0.00248 -0.01012 0.00093 0.00252 -0.00479 79 4YZ 0.00165 0.00152 0.00534 -0.00837 -0.00501 80 8 H 1S -0.00748 -0.01416 -0.01210 -0.03186 0.00849 81 2S 0.00229 -0.06321 -0.04545 -0.35479 0.11116 82 9 C 1S -0.00219 -0.00427 0.00496 -0.02227 -0.02042 83 2S 0.00141 0.01118 -0.00500 0.05014 0.04525 84 2PX -0.15061 -0.16787 -0.23539 -0.01647 0.20729 85 2PY 0.02625 0.03583 0.00130 -0.02031 0.01421 86 2PZ -0.07706 -0.06503 -0.11318 0.04496 0.08042 87 3S -0.00293 0.03431 -0.02697 0.19017 0.19021 88 3PX -0.13415 -0.22107 -0.30309 -0.07389 0.33367 89 3PY 0.02409 0.01845 0.05339 -0.04066 -0.07066 90 3PZ -0.07246 -0.08790 -0.15228 0.11424 0.19120 91 4XX 0.00036 0.00748 -0.00040 -0.00270 -0.00383 92 4YY 0.00006 0.00488 0.00189 0.00451 -0.00762 93 4ZZ -0.00358 -0.01288 0.00097 -0.00463 0.00878 94 4XY -0.00618 -0.01706 0.01282 -0.00414 -0.00698 95 4XZ -0.00251 -0.01013 -0.00095 0.00252 0.00479 96 4YZ -0.00166 -0.00152 0.00534 0.00837 -0.00501 97 10 H 1S -0.00757 -0.01417 0.01207 -0.03186 -0.00848 98 2S 0.00214 -0.06326 0.04529 -0.35479 -0.11097 99 11 H 1S 0.01008 0.01403 0.01526 -0.03105 0.01494 100 2S 0.00758 0.06143 0.01901 -0.43941 0.14713 101 12 H 1S 0.01002 0.01406 -0.01525 -0.03105 -0.01496 102 2S 0.00743 0.06148 -0.01897 -0.43942 -0.14700 103 13 C 1S -0.01251 -0.00842 -0.01423 -0.05479 0.02466 104 2S 0.02808 0.02006 0.02702 0.07344 -0.02676 105 2PX -0.04470 -0.00877 -0.03097 0.02565 0.01210 106 2PY -0.00140 0.02695 -0.02454 -0.06467 0.06935 107 2PZ 0.02152 0.03613 0.04198 -0.12767 0.00599 108 3S 0.08917 0.04303 0.14081 0.81087 -0.42634 109 3PX -0.00913 -0.01201 -0.00956 0.07735 -0.03833 110 3PY -0.02204 0.01271 -0.05870 -0.21429 0.15328 111 3PZ 0.02235 0.05433 0.04673 -0.32521 0.01144 112 4XX -0.00538 -0.01872 -0.00161 -0.00644 0.01584 113 4YY 0.00280 0.00610 0.00039 0.00136 -0.00291 114 4ZZ 0.00251 0.01172 -0.00113 -0.00734 -0.00782 115 4XY 0.00045 -0.00090 0.00141 0.00219 0.00004 116 4XZ -0.00228 0.00406 -0.00231 -0.00375 -0.00003 117 4YZ -0.00074 -0.00588 -0.00174 -0.00940 0.00334 118 14 H 1S -0.02482 -0.05664 -0.00843 -0.01520 0.06042 119 2S -0.07242 -0.17609 -0.08820 -0.38034 0.35238 120 15 H 1S 0.00779 0.02717 -0.00746 -0.03820 -0.02884 121 2S -0.00147 0.12747 -0.03812 -0.80722 0.15981 122 16 C 1S -0.01254 -0.00844 0.01422 -0.05479 -0.02472 123 2S 0.02812 0.02009 -0.02698 0.07343 0.02683 124 2PX -0.04452 -0.00882 0.03098 0.02566 -0.01189 125 2PY 0.00135 -0.02691 -0.02457 0.06473 0.06938 126 2PZ 0.02169 0.03619 -0.04193 -0.12764 -0.00591 127 3S 0.08949 0.04321 -0.14073 0.81078 0.42718 128 3PX -0.00906 -0.01209 0.00958 0.07741 0.03891 129 3PY 0.02196 -0.01260 -0.05870 0.21445 0.15354 130 3PZ 0.02244 0.05439 -0.04666 -0.32511 -0.01122 131 4XX -0.00533 -0.01872 0.00157 -0.00644 -0.01586 132 4YY 0.00278 0.00610 -0.00037 0.00135 0.00291 133 4ZZ 0.00247 0.01172 0.00116 -0.00734 0.00782 134 4XY -0.00044 0.00089 0.00141 -0.00219 0.00003 135 4XZ -0.00229 0.00405 0.00232 -0.00375 0.00002 136 4YZ 0.00074 0.00588 -0.00173 0.00940 0.00333 137 17 H 1S -0.02456 -0.05664 0.00832 -0.01520 -0.06051 138 2S -0.07210 -0.17617 0.08784 -0.38029 -0.35365 139 18 H 1S 0.00757 0.02713 0.00751 -0.03821 0.02886 140 2S -0.00183 0.12736 0.03837 -0.80721 -0.15981 141 19 C 1S 0.01259 -0.00370 0.00000 -0.02420 0.00001 142 2S -0.03915 0.00990 0.00001 0.04996 -0.00001 143 2PX -0.06703 -0.00600 -0.00001 0.00155 0.00002 144 2PY 0.00006 -0.00010 0.11141 -0.00001 0.23888 145 2PZ -0.05253 -0.01233 0.00000 0.01880 -0.00001 146 3S -0.04482 0.01622 0.00001 0.26751 -0.00013 147 3PX 0.03406 -0.01229 -0.00003 -0.04385 0.00006 148 3PY 0.00007 -0.00017 0.17664 -0.00003 0.61369 149 3PZ 0.02466 0.01998 0.00004 0.07387 0.00001 150 4XX 0.01673 -0.00258 0.00000 -0.00503 0.00000 151 4YY -0.00645 0.00085 0.00000 -0.00201 0.00000 152 4ZZ -0.00610 -0.00135 0.00000 -0.00246 0.00000 153 4XY -0.00001 0.00001 -0.01134 0.00000 -0.01855 154 4XZ 0.01481 -0.00080 0.00000 0.00336 0.00000 155 4YZ -0.00001 0.00001 -0.00442 0.00000 0.00614 156 20 H 1S -0.06862 0.00371 0.00000 -0.01649 -0.00001 157 2S -0.08057 0.00146 -0.00002 -0.25704 0.00011 158 21 H 1S 0.10158 -0.00931 -0.00001 -0.00454 -0.00001 159 2S 0.20300 -0.04203 -0.00003 -0.11449 0.00008 160 22 O 1S -0.00441 -0.00332 0.01724 0.00686 0.04751 161 2S 0.00532 0.00142 -0.03496 -0.00025 -0.08543 162 2PX 0.15704 -0.03339 -0.06702 -0.00118 0.01751 163 2PY 0.01655 -0.00733 0.04076 0.00028 0.07659 164 2PZ 0.22751 -0.08483 -0.07233 0.02207 -0.01644 165 3S 0.01792 0.05583 -0.11876 -0.09208 -0.47767 166 3PX 0.13738 -0.02795 -0.04519 -0.01875 0.09590 167 3PY 0.02177 -0.02280 0.03193 -0.02891 0.13533 168 3PZ 0.18720 -0.09179 -0.10372 0.03329 -0.01805 169 4XX -0.00401 0.00159 0.01856 0.00836 0.02608 170 4YY -0.00254 -0.00198 0.00010 0.00587 0.00079 171 4ZZ -0.00013 -0.00501 -0.00519 0.00616 0.01172 172 4XY -0.00710 -0.00057 0.00178 0.00426 -0.00240 173 4XZ 0.00124 0.00053 -0.00291 -0.00252 -0.00577 174 4YZ -0.00379 -0.00122 0.00134 -0.00270 -0.00049 175 23 O 1S -0.00444 -0.00328 -0.01725 0.00686 -0.04748 176 2S 0.00540 0.00134 0.03496 -0.00026 0.08538 177 2PX 0.15734 -0.03355 0.06697 -0.00118 -0.01763 178 2PY -0.01650 0.00726 0.04075 -0.00028 0.07651 179 2PZ 0.22784 -0.08498 0.07222 0.02207 0.01647 180 3S 0.01811 0.05561 0.11886 -0.09209 0.47738 181 3PX 0.13761 -0.02805 0.04514 -0.01874 -0.09608 182 3PY -0.02172 0.02275 0.03195 0.02891 0.13519 183 3PZ 0.18746 -0.09199 0.10359 0.03327 0.01814 184 4XX -0.00402 0.00163 -0.01856 0.00836 -0.02608 185 4YY -0.00253 -0.00199 -0.00010 0.00586 -0.00079 186 4ZZ -0.00013 -0.00502 0.00518 0.00616 -0.01171 187 4XY 0.00711 0.00057 0.00178 -0.00427 -0.00240 188 4XZ 0.00123 0.00053 0.00292 -0.00252 0.00578 189 4YZ 0.00380 0.00122 0.00134 0.00270 -0.00049 46 47 48 49 50 V V V V V Eigenvalues -- 0.11267 0.11965 0.13058 0.13383 0.14566 1 1 C 1S 0.01699 -0.01316 -0.02092 -0.03531 0.01292 2 2S -0.05183 -0.00331 0.05866 0.04736 -0.00554 3 2PX 0.07324 0.07870 -0.02222 -0.07288 -0.23352 4 2PY 0.01146 0.06191 0.03951 0.01372 0.04604 5 2PZ -0.13403 -0.06384 -0.05431 -0.17415 -0.03259 6 3S -0.07498 0.37139 0.28539 0.59068 -0.34583 7 3PX 0.28645 0.09070 0.03595 0.03187 -0.45469 8 3PY -0.05777 0.19984 0.14699 0.06459 0.27750 9 3PZ -0.28790 -0.14002 -0.10164 -0.54843 0.03764 10 4XX 0.00935 0.00469 -0.00385 -0.00530 0.00113 11 4YY -0.01160 -0.00397 0.00450 -0.00683 0.00836 12 4ZZ -0.00143 -0.00129 -0.00116 0.00195 0.00141 13 4XY -0.01160 -0.00848 -0.00101 -0.00189 -0.01042 14 4XZ -0.01183 -0.00135 0.00166 0.00686 0.00627 15 4YZ 0.01586 0.00298 0.00351 -0.00923 0.00110 16 2 C 1S 0.00074 0.01270 0.02933 -0.03313 0.00924 17 2S -0.00707 -0.02568 -0.04276 0.04903 -0.01059 18 2PX -0.00269 0.05739 0.02773 -0.10628 -0.09217 19 2PY 0.03241 -0.05324 -0.09084 0.11852 -0.12975 20 2PZ 0.02946 0.00671 0.00138 -0.06320 -0.06822 21 3S 0.03737 -0.13504 -0.42093 0.60998 -0.21384 22 3PX 0.10422 0.09747 0.04135 -0.20863 -0.16330 23 3PY 0.12207 -0.17195 -0.28534 0.36164 -0.41637 24 3PZ 0.08996 0.14252 0.09919 0.05630 -0.06597 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 0.00072 0.00458 0.00074 -0.00075 0.00220 30 4YZ 0.00886 -0.00204 -0.00200 0.00260 -0.00308 31 3 C 1S 0.00073 0.01270 0.02935 0.03310 -0.00927 32 2S -0.00705 -0.02567 -0.04278 -0.04900 0.01064 33 2PX -0.00286 0.05736 0.02779 0.10624 0.09215 34 2PY -0.03229 0.05324 0.09088 0.11852 -0.12979 35 2PZ 0.02931 0.00670 0.00145 0.06320 0.06816 36 3S 0.03731 -0.13490 -0.42124 -0.60965 0.21418 37 3PX 0.10412 0.09739 0.04143 0.20839 0.16324 38 3PY -0.12183 0.17191 0.28536 0.36161 -0.41657 39 3PZ 0.08956 0.14258 0.09930 -0.05624 0.06581 40 4XX -0.00616 -0.00254 -0.00028 0.01177 0.00480 41 4YY 0.00152 0.00837 0.01058 -0.00098 -0.00370 42 4ZZ 0.00385 -0.00194 -0.00336 -0.00412 -0.00137 43 4XY -0.00611 -0.00278 -0.00006 -0.00301 -0.01105 44 4XZ 0.00074 0.00457 0.00074 0.00075 -0.00220 45 4YZ -0.00885 0.00204 0.00200 0.00261 -0.00308 46 4 C 1S 0.01705 -0.01316 -0.02091 0.03534 -0.01290 47 2S -0.05195 -0.00329 0.05864 -0.04740 0.00548 48 2PX 0.07317 0.07867 -0.02208 0.07290 0.23361 49 2PY -0.01133 -0.06190 -0.03945 0.01373 0.04606 50 2PZ -0.13409 -0.06389 -0.05425 0.17414 0.03249 51 3S -0.07552 0.37146 0.28526 -0.59096 0.34563 52 3PX 0.28625 0.09067 0.03617 -0.03188 0.45489 53 3PY 0.05806 -0.19986 -0.14679 0.06463 0.27755 54 3PZ -0.28772 -0.14015 -0.10148 0.54838 -0.03784 55 4XX 0.00936 0.00469 -0.00385 0.00530 -0.00112 56 4YY -0.01160 -0.00397 0.00450 0.00683 -0.00837 57 4ZZ -0.00143 -0.00129 -0.00116 -0.00195 -0.00141 58 4XY 0.01160 0.00848 0.00100 -0.00189 -0.01042 59 4XZ -0.01184 -0.00135 0.00165 -0.00687 -0.00628 60 4YZ -0.01586 -0.00298 -0.00351 -0.00923 0.00108 61 5 H 1S -0.03780 -0.02221 -0.01709 -0.00599 -0.02944 62 2S -0.34391 -0.46919 -0.37530 -0.74623 0.07270 63 6 H 1S -0.03775 -0.02222 -0.01707 0.00599 0.02940 64 2S -0.34325 -0.46934 -0.37500 0.74639 -0.07293 65 7 C 1S -0.01381 0.03206 0.02476 -0.00696 0.00054 66 2S 0.02300 -0.05366 -0.02324 0.00432 0.01583 67 2PX -0.05354 0.07399 0.01666 0.10052 0.15144 68 2PY 0.00397 -0.07115 -0.06040 0.03909 -0.03832 69 2PZ 0.02438 -0.10532 -0.09646 0.08510 0.01522 70 3S 0.16797 -0.61257 -0.45494 0.15559 -0.26812 71 3PX -0.08535 0.08293 0.08807 0.10829 0.25751 72 3PY 0.04175 -0.22512 -0.11316 -0.09496 0.05011 73 3PZ 0.04896 -0.22035 -0.18091 0.22150 0.04478 74 4XX -0.00471 0.00251 0.00057 -0.00572 0.00037 75 4YY 0.00299 -0.00255 0.00086 0.00496 -0.00778 76 4ZZ -0.00340 0.00061 0.00590 -0.00180 0.00591 77 4XY 0.00454 -0.00162 -0.00314 0.00427 0.00404 78 4XZ -0.00051 -0.00226 -0.00385 0.00438 0.00349 79 4YZ -0.00342 0.00883 0.01199 0.00337 0.00294 80 8 H 1S -0.01647 0.02477 0.05260 -0.01456 -0.00740 81 2S -0.24861 0.75346 0.57819 -0.20833 0.19641 82 9 C 1S -0.01383 0.03205 0.02477 0.00696 -0.00055 83 2S 0.02304 -0.05365 -0.02326 -0.00432 -0.01581 84 2PX -0.05331 0.07397 0.01658 -0.10050 -0.15143 85 2PY -0.00396 0.07118 0.06046 0.03909 -0.03839 86 2PZ 0.02446 -0.10529 -0.09651 -0.08510 -0.01517 87 3S 0.16819 -0.61252 -0.45503 -0.15573 0.26830 88 3PX -0.08496 0.08283 0.08796 -0.10821 -0.25754 89 3PY -0.04185 0.22520 0.11327 -0.09485 0.05003 90 3PZ 0.04910 -0.22018 -0.18112 -0.22153 -0.04467 91 4XX -0.00472 0.00251 0.00057 0.00572 -0.00037 92 4YY 0.00298 -0.00255 0.00086 -0.00496 0.00778 93 4ZZ -0.00338 0.00061 0.00589 0.00181 -0.00591 94 4XY -0.00455 0.00162 0.00314 0.00428 0.00404 95 4XZ -0.00051 -0.00226 -0.00385 -0.00438 -0.00349 96 4YZ 0.00342 -0.00883 -0.01199 0.00337 0.00295 97 10 H 1S -0.01647 0.02477 0.05261 0.01456 0.00737 98 2S -0.24866 0.75332 0.57844 0.20845 -0.19667 99 11 H 1S 0.00518 0.02757 0.03574 -0.00928 -0.03401 100 2S -0.10568 0.34534 0.59692 0.69715 -0.59384 101 12 H 1S 0.00516 0.02756 0.03575 0.00927 0.03399 102 2S -0.10597 0.34543 0.59670 -0.69741 0.59337 103 13 C 1S 0.03721 -0.00446 -0.00011 0.05304 0.02586 104 2S -0.04924 -0.01087 -0.00893 -0.03704 -0.04197 105 2PX -0.17727 -0.00089 -0.01685 -0.01339 0.01042 106 2PY 0.03669 -0.02100 -0.01263 0.02196 -0.05924 107 2PZ -0.04585 -0.09443 -0.03330 0.12574 0.01920 108 3S -0.60901 0.20234 0.10588 -1.06615 -0.28362 109 3PX -0.50185 -0.04398 -0.02177 -0.03283 -0.03850 110 3PY 0.19720 -0.09718 -0.09896 -0.15705 -0.09415 111 3PZ -0.14705 -0.25356 -0.09429 0.36940 0.11258 112 4XX 0.01386 -0.00187 -0.00191 -0.00088 -0.00496 113 4YY -0.00151 -0.00272 -0.00097 0.00549 0.01001 114 4ZZ -0.00322 0.00171 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 -0.00675 -0.00113 0.00426 -0.00406 -0.00401 118 14 H 1S 0.07125 0.00058 -0.00345 -0.00932 -0.01438 119 2S 1.01708 0.05250 0.03073 0.22152 0.01420 120 15 H 1S -0.03528 -0.01134 0.00885 0.01977 0.00601 121 2S -0.07423 -0.38639 -0.13286 0.74430 0.17939 122 16 C 1S 0.03717 -0.00444 -0.00014 -0.05304 -0.02586 123 2S -0.04921 -0.01089 -0.00891 0.03704 0.04196 124 2PX -0.17727 -0.00086 -0.01683 0.01348 -0.01035 125 2PY -0.03659 0.02103 0.01265 0.02202 -0.05922 126 2PZ -0.04593 -0.09439 -0.03333 -0.12573 -0.01914 127 3S -0.60836 0.20205 0.10632 1.06636 0.28359 128 3PX -0.50171 -0.04390 -0.02167 0.03308 0.03865 129 3PY -0.19696 0.09730 0.09893 -0.15686 -0.09416 130 3PZ -0.14739 -0.25343 -0.09439 -0.36942 -0.11235 131 4XX 0.01383 -0.00187 -0.00191 0.00088 0.00496 132 4YY -0.00151 -0.00271 -0.00097 -0.00549 -0.01002 133 4ZZ -0.00321 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 0.07118 0.00058 -0.00345 0.00930 0.01437 138 2S 1.01660 0.05252 0.03054 -0.22183 -0.01445 139 18 H 1S -0.03525 -0.01133 0.00884 -0.01976 -0.00598 140 2S -0.07460 -0.38616 -0.13312 -0.74430 -0.17899 141 19 C 1S -0.00316 0.05428 -0.10122 0.00004 0.00000 142 2S 0.00895 -0.08098 0.16327 -0.00005 0.00001 143 2PX -0.02710 0.21285 -0.19169 0.00005 0.00007 144 2PY 0.00012 0.00002 0.00009 -0.06779 0.30596 145 2PZ 0.00869 -0.11626 0.03260 -0.00002 -0.00010 146 3S 0.06193 -0.97846 1.52600 -0.00052 -0.00016 147 3PX -0.06515 0.63862 -0.48907 0.00010 0.00016 148 3PY 0.00032 0.00004 0.00021 -0.13613 0.81919 149 3PZ 0.00319 -0.33970 0.10247 -0.00006 -0.00027 150 4XX 0.00534 0.00214 -0.00665 0.00000 0.00000 151 4YY -0.00963 -0.00043 -0.00381 0.00000 -0.00001 152 4ZZ 0.00111 0.01277 -0.01111 0.00000 0.00001 153 4XY -0.00001 0.00000 -0.00001 0.00363 -0.01786 154 4XZ -0.00215 0.00488 -0.00183 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00001 0.00547 0.01540 156 20 H 1S 0.02151 0.03790 -0.05357 0.00002 0.00004 157 2S -0.02156 1.01261 -0.97455 0.00035 0.00052 158 21 H 1S 0.01690 0.04024 -0.03995 0.00001 0.00000 159 2S -0.05515 0.79021 -1.13745 0.00031 -0.00001 160 22 O 1S -0.03291 0.00749 0.00928 -0.00800 0.05794 161 2S 0.05653 -0.01015 0.00257 0.00241 -0.07431 162 2PX 0.12577 0.01542 0.02870 -0.00986 0.13120 163 2PY -0.04957 0.00427 0.01264 0.00669 0.06196 164 2PZ -0.06872 -0.01380 0.01911 0.07477 0.03519 165 3S 0.38796 -0.12536 -0.13533 0.15740 -0.76436 166 3PX 0.19666 -0.02362 0.07926 0.00789 0.18156 167 3PY -0.11225 0.04962 0.01416 -0.04137 0.18708 168 3PZ -0.12239 0.03476 0.01696 0.09064 0.05690 169 4XX -0.01109 -0.00457 0.01305 -0.00731 0.02295 170 4YY -0.00518 -0.00069 0.00834 -0.00478 0.01415 171 4ZZ -0.00699 0.00600 0.00612 0.00119 0.02700 172 4XY -0.00013 0.00287 0.00520 -0.00271 -0.00141 173 4XZ -0.00288 0.00842 -0.00777 -0.00385 -0.00705 174 4YZ 0.00217 -0.00110 0.00023 0.00053 -0.00258 175 23 O 1S -0.03295 0.00749 0.00925 0.00798 -0.05795 176 2S 0.05662 -0.01016 0.00263 -0.00239 0.07431 177 2PX 0.12574 0.01542 0.02863 0.00987 -0.13108 178 2PY 0.04966 -0.00428 -0.01260 0.00674 0.06192 179 2PZ -0.06869 -0.01377 0.01908 -0.07479 -0.03523 180 3S 0.38843 -0.12538 -0.13492 -0.15718 0.76449 181 3PX 0.19654 -0.02362 0.07915 -0.00790 -0.18138 182 3PY 0.11240 -0.04963 -0.01405 -0.04129 0.18699 183 3PZ -0.12235 0.03479 0.01690 -0.09065 -0.05693 184 4XX -0.01112 -0.00457 0.01303 0.00730 -0.02296 185 4YY -0.00518 -0.00070 0.00834 0.00478 -0.01415 186 4ZZ -0.00700 0.00600 0.00610 -0.00120 -0.02701 187 4XY 0.00013 -0.00287 -0.00520 -0.00271 -0.00142 188 4XZ -0.00288 0.00842 -0.00776 0.00385 0.00706 189 4YZ -0.00217 0.00110 -0.00023 0.00053 -0.00258 51 52 53 54 55 V V V V V Eigenvalues -- 0.15451 0.16965 0.17165 0.17519 0.18002 1 1 C 1S -0.02121 -0.02738 0.02072 -0.01733 0.04300 2 2S 0.02516 0.04252 -0.03566 0.03959 -0.05435 3 2PX -0.12090 0.09870 0.00907 -0.09306 0.01682 4 2PY 0.00867 -0.01008 -0.05540 0.04550 -0.10255 5 2PZ 0.16111 -0.05950 0.03306 0.09167 0.04329 6 3S 0.21098 0.33483 -0.28792 0.16571 -0.81963 7 3PX -0.35952 0.27936 0.01154 -0.20666 0.05413 8 3PY 0.10542 0.11291 -0.09443 0.06273 -0.41608 9 3PZ 0.38971 -0.26547 0.08967 0.18689 0.11583 10 4XX -0.00626 -0.00131 0.00263 -0.00338 0.00194 11 4YY 0.00763 -0.01122 0.00107 0.00394 -0.00580 12 4ZZ -0.00235 -0.00077 0.00287 0.00046 0.00628 13 4XY 0.00771 0.00446 0.00420 0.01254 -0.00308 14 4XZ 0.01025 -0.00107 -0.00209 0.00986 -0.01423 15 4YZ -0.02215 -0.00518 0.00051 -0.01222 -0.00690 16 2 C 1S 0.03875 0.02866 0.04006 -0.07660 -0.01474 17 2S -0.06679 -0.02471 -0.04727 0.08634 0.03573 18 2PX 0.03498 0.03414 -0.03614 0.11281 0.00565 19 2PY -0.03049 -0.14312 -0.00831 0.06739 0.00100 20 2PZ 0.03281 0.05727 0.03557 -0.03705 -0.02026 21 3S -0.55898 -0.61095 -0.70029 1.35318 0.17845 22 3PX 0.14148 0.00666 -0.14202 0.28888 0.01982 23 3PY -0.20847 -0.38638 0.01394 0.23094 0.04145 24 3PZ 0.02791 0.27394 0.09428 -0.10213 -0.03404 25 4XX 0.00244 0.00113 0.00289 -0.00415 -0.01038 26 4YY -0.00340 0.00825 -0.00324 -0.00280 0.00551 27 4ZZ 0.00726 -0.00250 0.00817 -0.00837 0.00292 28 4XY 0.00531 -0.00537 0.00067 0.00396 0.00650 29 4XZ -0.00004 0.00373 -0.00168 0.00431 -0.00254 30 4YZ 0.00441 0.00873 0.00159 -0.00135 -0.00440 31 3 C 1S 0.03875 -0.02859 0.04010 -0.07661 -0.01474 32 2S -0.06679 0.02462 -0.04732 0.08635 0.03577 33 2PX 0.03506 -0.03413 -0.03609 0.11281 0.00570 34 2PY 0.03049 -0.14308 0.00851 -0.06736 -0.00102 35 2PZ 0.03288 -0.05724 0.03565 -0.03709 -0.02020 36 3S -0.55916 0.60970 -0.70119 1.35333 0.17824 37 3PX 0.14152 -0.00667 -0.14202 0.28890 0.01974 38 3PY 0.20840 -0.38619 -0.01332 -0.23088 -0.04170 39 3PZ 0.02806 -0.27387 0.09468 -0.10228 -0.03381 40 4XX 0.00245 -0.00113 0.00289 -0.00415 -0.01037 41 4YY -0.00340 -0.00826 -0.00322 -0.00280 0.00551 42 4ZZ 0.00726 0.00252 0.00817 -0.00837 0.00292 43 4XY -0.00532 -0.00537 -0.00066 -0.00396 -0.00650 44 4XZ -0.00003 -0.00374 -0.00168 0.00431 -0.00254 45 4YZ -0.00441 0.00873 -0.00160 0.00136 0.00439 46 4 C 1S -0.02120 0.02742 0.02068 -0.01732 0.04298 47 2S 0.02514 -0.04258 -0.03559 0.03956 -0.05433 48 2PX -0.12071 -0.09870 0.00914 -0.09304 0.01693 49 2PY -0.00866 -0.00996 0.05539 -0.04550 0.10255 50 2PZ 0.16116 0.05959 0.03298 0.09169 0.04327 51 3S 0.21092 -0.33551 -0.28760 0.16548 -0.81930 52 3PX -0.35922 -0.27936 0.01180 -0.20665 0.05442 53 3PY -0.10536 0.11315 0.09415 -0.06278 0.41617 54 3PZ 0.38980 0.26574 0.08933 0.18698 0.11561 55 4XX -0.00626 0.00131 0.00263 -0.00338 0.00194 56 4YY 0.00762 0.01122 0.00106 0.00394 -0.00580 57 4ZZ -0.00235 0.00077 0.00287 0.00047 0.00628 58 4XY -0.00772 0.00446 -0.00420 -0.01254 0.00308 59 4XZ 0.01025 0.00107 -0.00209 0.00986 -0.01423 60 4YZ 0.02215 -0.00517 -0.00050 0.01221 0.00690 61 5 H 1S 0.04301 -0.00058 0.02144 0.03363 0.07034 62 2S 0.40004 -0.48652 0.35884 0.12545 0.82463 63 6 H 1S 0.04303 0.00065 0.02143 0.03363 0.07037 64 2S 0.40019 0.48744 0.35820 0.12562 0.82432 65 7 C 1S -0.01639 0.04663 -0.02164 0.03047 0.01226 66 2S 0.01241 -0.06370 0.03365 -0.05121 0.02417 67 2PX -0.00401 0.02741 0.01573 -0.00053 0.03378 68 2PY 0.03525 -0.05575 0.03169 -0.05935 -0.03635 69 2PZ 0.00915 -0.08518 0.00806 -0.01688 -0.08867 70 3S 0.32959 -0.90858 0.32187 -0.52067 -0.33632 71 3PX -0.03706 0.13779 0.00763 -0.02150 0.08917 72 3PY 0.18548 -0.00759 0.13085 -0.27136 -0.13022 73 3PZ 0.03154 -0.32740 -0.01864 -0.02346 -0.14657 74 4XX 0.00118 0.00186 -0.00199 0.00391 -0.00258 75 4YY 0.00075 -0.00015 0.00344 -0.00456 0.00514 76 4ZZ -0.00531 0.00328 -0.00519 0.00216 0.00789 77 4XY 0.00299 0.00103 -0.00293 0.00876 -0.00001 78 4XZ 0.00500 -0.00126 0.00382 -0.00320 -0.00111 79 4YZ 0.00219 -0.00103 -0.00155 -0.00329 0.00655 80 8 H 1S -0.01829 0.02214 -0.02949 0.00961 0.03449 81 2S -0.27531 0.76879 -0.23472 0.42967 0.44734 82 9 C 1S -0.01638 -0.04666 -0.02159 0.03046 0.01231 83 2S 0.01239 0.06376 0.03359 -0.05120 0.02410 84 2PX -0.00410 -0.02735 0.01579 -0.00054 0.03376 85 2PY -0.03525 -0.05581 -0.03161 0.05935 0.03639 86 2PZ 0.00909 0.08511 0.00795 -0.01683 -0.08871 87 3S 0.32951 0.90888 0.32064 -0.52049 -0.33684 88 3PX -0.03712 -0.13773 0.00781 -0.02159 0.08923 89 3PY -0.18543 -0.00789 -0.13089 0.27137 0.13039 90 3PZ 0.03130 0.32726 -0.01899 -0.02329 -0.14686 91 4XX 0.00118 -0.00187 -0.00199 0.00391 -0.00258 92 4YY 0.00076 0.00016 0.00344 -0.00457 0.00515 93 4ZZ -0.00532 -0.00328 -0.00519 0.00216 0.00788 94 4XY -0.00299 0.00103 0.00293 -0.00875 0.00001 95 4XZ 0.00500 0.00127 0.00381 -0.00320 -0.00111 96 4YZ -0.00219 -0.00103 0.00155 0.00329 -0.00655 97 10 H 1S -0.01827 -0.02216 -0.02947 0.00961 0.03451 98 2S -0.27512 -0.76887 -0.23384 0.42952 0.44790 99 11 H 1S -0.00682 -0.05584 -0.00737 -0.03198 0.01183 100 2S 0.46495 -0.83238 0.25649 -0.79442 -0.11466 101 12 H 1S -0.00681 0.05585 -0.00746 -0.03199 0.01182 102 2S 0.46492 0.83303 0.25514 -0.79431 -0.11448 103 13 C 1S -0.01074 0.05984 -0.03681 0.05104 -0.02091 104 2S 0.02906 -0.06968 0.04096 -0.04434 0.02063 105 2PX -0.16781 -0.00204 -0.04064 -0.02762 0.05110 106 2PY 0.01195 -0.10936 -0.04017 0.07657 -0.03203 107 2PZ -0.10788 0.02442 -0.01907 -0.08716 -0.11750 108 3S 0.06451 -0.95731 0.64303 -0.93538 0.43726 109 3PX -0.38131 0.03145 -0.19211 0.05688 0.02919 110 3PY -0.08436 -0.26351 -0.22591 0.37282 -0.11582 111 3PZ -0.28501 0.12384 0.02777 -0.31533 -0.33892 112 4XX -0.00287 -0.00091 -0.00004 0.00075 0.00760 113 4YY 0.00658 0.01882 0.00258 -0.00025 -0.00021 114 4ZZ -0.00428 -0.00749 -0.00905 0.01053 -0.01175 115 4XY -0.00818 0.00198 -0.00511 0.00843 0.00144 116 4XZ 0.00306 0.00185 0.00618 -0.00951 -0.00331 117 4YZ -0.00235 -0.00191 0.00157 -0.01453 -0.00899 118 14 H 1S 0.02812 0.00545 0.02546 -0.01993 0.02741 119 2S 0.59853 0.20454 -0.04706 0.47491 -0.12275 120 15 H 1S -0.02560 -0.01227 -0.01912 -0.01213 -0.06973 121 2S -0.58082 0.31252 -0.39260 0.08104 -0.69674 122 16 C 1S -0.01074 -0.05990 -0.03671 0.05105 -0.02085 123 2S 0.02907 0.06976 0.04084 -0.04433 0.02059 124 2PX -0.16778 0.00198 -0.04066 -0.02761 0.05106 125 2PY -0.01194 -0.10929 0.04031 -0.07652 0.03212 126 2PZ -0.10793 -0.02458 -0.01904 -0.08719 -0.11749 127 3S 0.06454 0.95848 0.64150 -0.93542 0.43611 128 3PX -0.38118 -0.03176 -0.19222 0.05697 0.02920 129 3PY 0.08438 -0.26303 0.22619 -0.37258 0.11625 130 3PZ -0.28520 -0.12418 0.02796 -0.31547 -0.33902 131 4XX -0.00287 0.00092 -0.00004 0.00075 0.00761 132 4YY 0.00658 -0.01881 0.00261 -0.00026 -0.00021 133 4ZZ -0.00428 0.00747 -0.00906 0.01054 -0.01175 134 4XY 0.00818 0.00200 0.00510 -0.00843 -0.00144 135 4XZ 0.00306 -0.00184 0.00618 -0.00951 -0.00331 136 4YZ 0.00235 -0.00192 -0.00156 0.01453 0.00899 137 17 H 1S 0.02813 -0.00539 0.02547 -0.01992 0.02742 138 2S 0.59853 -0.20452 -0.04655 0.47494 -0.12227 139 18 H 1S -0.02561 0.01221 -0.01913 -0.01215 -0.06974 140 2S -0.58094 -0.31360 -0.39210 0.08099 -0.69664 141 19 C 1S 0.00447 0.00000 -0.00744 -0.00631 0.07047 142 2S -0.01555 -0.00001 0.00245 -0.00615 -0.10514 143 2PX 0.07326 -0.00014 -0.12419 -0.12099 -0.19819 144 2PY 0.00011 -0.17784 0.00010 0.00000 0.00006 145 2PZ 0.13020 -0.00022 -0.41332 -0.16548 0.12573 146 3S -0.06036 0.00010 0.09735 0.12796 -0.79492 147 3PX 0.17864 -0.00034 -0.28597 -0.24421 -0.66033 148 3PY 0.00032 -0.51175 0.00026 0.00004 0.00021 149 3PZ 0.35647 -0.00055 -1.09144 -0.39791 0.46901 150 4XX -0.00247 0.00000 -0.00340 -0.00690 0.01579 151 4YY 0.00944 0.00000 -0.00478 0.00669 0.00932 152 4ZZ -0.00309 0.00000 0.00820 -0.00365 -0.01766 153 4XY -0.00001 0.01324 -0.00001 0.00000 0.00000 154 4XZ 0.00537 -0.00001 -0.00770 -0.00050 -0.01196 155 4YZ 0.00001 -0.00807 0.00000 0.00000 0.00001 156 20 H 1S -0.04091 0.00002 0.06372 -0.01909 -0.02195 157 2S -0.43814 0.00060 1.33775 0.40706 -0.24591 158 21 H 1S -0.00239 -0.00003 -0.04748 -0.03540 0.00264 159 2S 0.48064 -0.00085 -1.27626 -0.69175 0.15194 160 22 O 1S 0.04131 -0.02956 0.00054 0.02128 -0.06013 161 2S -0.06300 0.02368 -0.00533 -0.03268 0.07899 162 2PX -0.14664 -0.09035 0.05081 -0.07109 -0.00155 163 2PY 0.05489 -0.04951 0.02094 0.03340 -0.15636 164 2PZ 0.06712 0.00664 0.04659 0.10614 -0.04964 165 3S -0.52646 0.45468 -0.01368 -0.27136 0.82228 166 3PX -0.28349 -0.11352 0.10740 -0.12231 0.00579 167 3PY 0.13717 -0.13203 0.05292 0.05431 -0.33438 168 3PZ 0.11171 0.02682 0.11813 0.18262 -0.11768 169 4XX 0.01230 -0.01949 -0.00114 0.01187 -0.02082 170 4YY 0.00955 -0.01027 0.00076 0.00215 -0.01447 171 4ZZ 0.01411 -0.01685 -0.00633 0.00638 -0.02861 172 4XY -0.00208 0.00138 0.00255 -0.00072 -0.01102 173 4XZ 0.00268 0.00320 0.00602 -0.00125 -0.00633 174 4YZ -0.00644 0.00313 0.00906 0.00285 0.00412 175 23 O 1S 0.04127 0.02954 0.00052 0.02128 -0.06016 176 2S -0.06294 -0.02366 -0.00532 -0.03268 0.07902 177 2PX -0.14673 0.09039 0.05072 -0.07109 -0.00162 178 2PY -0.05484 -0.04945 -0.02091 -0.03339 0.15640 179 2PZ 0.06708 -0.00662 0.04661 0.10612 -0.04963 180 3S -0.52590 -0.45449 -0.01331 -0.27133 0.82283 181 3PX -0.28364 0.11364 0.10731 -0.12231 0.00570 182 3PY -0.13703 -0.13197 -0.05281 -0.05432 0.33451 183 3PZ 0.11166 -0.02674 0.11818 0.18260 -0.11766 184 4XX 0.01228 0.01949 -0.00116 0.01187 -0.02084 185 4YY 0.00954 0.01027 0.00075 0.00215 -0.01448 186 4ZZ 0.01409 0.01684 -0.00635 0.00637 -0.02863 187 4XY 0.00208 0.00139 -0.00255 0.00071 0.01102 188 4XZ 0.00269 -0.00320 0.00602 -0.00124 -0.00633 189 4YZ 0.00644 0.00311 -0.00907 -0.00285 -0.00412 56 57 58 59 60 V V V V V Eigenvalues -- 0.19724 0.20300 0.21251 0.24290 0.24318 1 1 C 1S -0.05191 -0.00385 0.04858 -0.01470 -0.01220 2 2S 0.07143 0.03027 -0.09900 0.03097 0.03573 3 2PX -0.05299 0.04203 0.06706 -0.04118 -0.03000 4 2PY 0.01396 0.02032 -0.14948 0.03558 0.03139 5 2PZ -0.14412 0.00064 0.03280 0.03413 -0.03668 6 3S 0.84154 -0.21168 -0.67260 0.15602 0.05632 7 3PX 0.08806 0.06385 0.07678 0.00571 -0.09245 8 3PY 0.06124 0.31895 -0.25541 0.03992 0.19888 9 3PZ -0.42820 -0.03399 0.02940 0.02961 -0.11174 10 4XX -0.00322 -0.00274 0.00243 -0.00300 -0.00196 11 4YY -0.01197 -0.00214 0.00277 0.00132 0.00173 12 4ZZ -0.00084 0.00234 0.00044 -0.00118 0.00061 13 4XY -0.00185 0.00136 -0.01313 0.00718 0.00080 14 4XZ 0.00345 0.00008 -0.00096 0.00141 0.00573 15 4YZ -0.00719 -0.00171 0.00855 -0.00368 -0.00262 16 2 C 1S 0.00058 0.05802 -0.01866 0.03492 -0.01087 17 2S -0.01447 -0.11048 0.02465 -0.04228 0.03711 18 2PX -0.00345 0.02139 0.01888 -0.15740 -0.03106 19 2PY -0.07824 -0.07859 0.04657 0.21042 -0.05234 20 2PZ -0.04759 -0.00390 -0.00185 0.12934 -0.03470 21 3S 0.01024 -0.53217 0.30082 -0.60449 -0.09132 22 3PX 0.26916 0.18468 -0.08927 -0.65740 -0.04265 23 3PY -0.33995 -0.71462 0.20186 1.02284 -0.12900 24 3PZ -0.01899 -0.06266 0.07274 0.60023 -0.43127 25 4XX -0.00408 0.00397 -0.00438 0.00466 0.00324 26 4YY 0.00064 -0.00246 -0.00223 0.00071 -0.00226 27 4ZZ 0.00293 0.01009 0.00200 -0.00082 -0.00226 28 4XY 0.00897 0.00172 0.00236 -0.00656 0.00657 29 4XZ -0.00161 -0.00982 0.00094 0.00058 -0.00078 30 4YZ -0.00412 -0.00894 -0.00325 0.00376 -0.02058 31 3 C 1S -0.00057 -0.05802 -0.01863 0.03465 0.01161 32 2S 0.01446 0.11048 0.02460 -0.04145 -0.03800 33 2PX 0.00344 -0.02136 0.01891 -0.15797 0.02766 34 2PY -0.07825 -0.07861 -0.04648 -0.20930 -0.05684 35 2PZ 0.04756 0.00388 -0.00188 0.12845 0.03750 36 3S -0.01044 0.53228 0.30039 -0.60558 0.07861 37 3PX -0.26921 -0.18453 -0.08903 -0.65785 0.02842 38 3PY -0.34009 -0.71474 -0.20139 -1.02004 -0.15094 39 3PZ 0.01902 0.06256 0.07256 0.59056 0.44423 40 4XX 0.00408 -0.00397 -0.00437 0.00473 -0.00315 41 4YY -0.00064 0.00246 -0.00223 0.00068 0.00229 42 4ZZ -0.00293 -0.01010 0.00200 -0.00088 0.00223 43 4XY 0.00897 0.00172 -0.00236 0.00643 0.00671 44 4XZ 0.00161 0.00982 0.00093 0.00057 0.00080 45 4YZ -0.00412 -0.00893 0.00326 -0.00332 -0.02067 46 4 C 1S 0.05191 0.00387 0.04855 -0.01499 0.01190 47 2S -0.07145 -0.03034 -0.09895 0.03179 -0.03509 48 2PX 0.05299 -0.04199 0.06701 -0.04186 0.02910 49 2PY 0.01396 0.02039 0.14942 -0.03625 0.03065 50 2PZ 0.14405 -0.00061 0.03278 0.03321 0.03742 51 3S -0.84143 0.21147 -0.67241 0.15775 -0.05325 52 3PX -0.08803 -0.06381 0.07668 0.00380 0.09253 53 3PY 0.06109 0.31900 0.25501 -0.04416 0.19807 54 3PZ 0.42811 0.03407 0.02929 0.02679 0.11236 55 4XX 0.00322 0.00275 0.00242 -0.00304 0.00190 56 4YY 0.01198 0.00214 0.00277 0.00135 -0.00170 57 4ZZ 0.00083 -0.00234 0.00044 -0.00116 -0.00064 58 4XY -0.00185 0.00137 0.01313 -0.00720 0.00065 59 4XZ -0.00345 -0.00008 -0.00096 0.00153 -0.00569 60 4YZ -0.00719 -0.00172 -0.00855 0.00374 -0.00254 61 5 H 1S -0.02920 -0.00184 -0.02288 0.00271 -0.01251 62 2S -0.86420 -0.15938 0.60068 -0.08180 -0.27214 63 6 H 1S 0.02917 0.00181 -0.02290 0.00241 0.01256 64 2S 0.86398 0.15961 0.60018 -0.08828 0.27056 65 7 C 1S -0.01356 -0.08144 0.00857 0.01363 -0.00867 66 2S 0.01507 0.15593 -0.01274 -0.02850 0.00955 67 2PX -0.01891 -0.06567 0.04565 0.03878 0.11761 68 2PY -0.02537 0.03851 -0.02353 -0.10041 -0.06310 69 2PZ -0.03706 0.07642 -0.03241 -0.08908 -0.09209 70 3S 0.07311 0.80290 -0.24646 -0.49604 0.28788 71 3PX -0.09666 -0.45280 0.04797 0.26869 0.33905 72 3PY -0.04515 0.40541 -0.14596 -0.40218 -0.32057 73 3PZ -0.02039 0.68207 -0.06232 -0.40401 -0.48479 74 4XX -0.00275 0.00136 0.00256 0.00213 -0.00236 75 4YY -0.00810 -0.01527 -0.00032 0.00940 -0.00664 76 4ZZ 0.00073 -0.00357 -0.00316 -0.01521 0.00879 77 4XY -0.00094 -0.00451 0.00132 -0.00574 0.00489 78 4XZ 0.00206 -0.00025 0.00112 0.00851 0.00103 79 4YZ 0.00086 0.00605 -0.00086 -0.00940 -0.00365 80 8 H 1S 0.00209 -0.04003 -0.00954 -0.03922 0.01394 81 2S 0.02006 -1.34338 0.25813 0.76548 0.68194 82 9 C 1S 0.01356 0.08144 0.00852 0.01342 0.00897 83 2S -0.01509 -0.15594 -0.01265 -0.02828 -0.01015 84 2PX 0.01891 0.06569 0.04562 0.04124 -0.11671 85 2PY -0.02537 0.03855 0.02355 0.10183 -0.06096 86 2PZ 0.03705 -0.07641 -0.03237 -0.09093 0.09018 87 3S -0.07312 -0.80298 -0.24589 -0.48949 -0.29880 88 3PX 0.09673 0.45268 0.04766 0.27560 -0.33313 89 3PY -0.04510 0.40577 0.14581 0.40939 -0.31197 90 3PZ 0.02034 -0.68194 -0.06200 -0.41381 0.47610 91 4XX 0.00275 -0.00136 0.00256 0.00207 0.00240 92 4YY 0.00809 0.01527 -0.00034 0.00924 0.00684 93 4ZZ -0.00074 0.00357 -0.00316 -0.01501 -0.00911 94 4XY -0.00094 -0.00452 -0.00132 0.00564 0.00501 95 4XZ -0.00206 0.00025 0.00111 0.00852 -0.00084 96 4YZ 0.00087 0.00605 0.00086 0.00948 -0.00343 97 10 H 1S -0.00211 0.04001 -0.00955 -0.03889 -0.01479 98 2S -0.02002 1.34341 0.25746 0.77960 -0.66535 99 11 H 1S 0.00845 -0.03283 -0.01908 -0.00890 0.02679 100 2S -0.36713 -1.00409 -0.35715 -0.93268 -0.07525 101 12 H 1S -0.00845 0.03281 -0.01910 -0.00838 -0.02697 102 2S 0.36713 1.00397 -0.35790 -0.93404 0.05519 103 13 C 1S -0.09118 0.02791 -0.00938 -0.04391 -0.05523 104 2S 0.06290 -0.07104 0.00256 0.02760 0.06327 105 2PX 0.17534 -0.00051 0.02549 -0.09754 -0.20255 106 2PY 0.03145 0.07778 -0.01903 -0.04016 0.25377 107 2PZ 0.05799 0.00879 -0.05159 0.06869 -0.02290 108 3S 1.81723 -0.05395 0.24783 0.97573 0.91501 109 3PX 0.49523 -0.16656 -0.04076 -0.63487 -0.81779 110 3PY 0.46498 0.46361 -0.02955 -0.24578 1.08483 111 3PZ 0.37427 0.19110 -0.10875 0.64535 -0.05581 112 4XX -0.00349 0.00390 0.00459 -0.01001 0.00589 113 4YY -0.01318 0.00020 -0.00162 0.00193 -0.02272 114 4ZZ -0.00485 0.00575 -0.00571 -0.00023 0.00880 115 4XY -0.00358 0.00078 0.00328 -0.00847 0.00639 116 4XZ 0.00232 -0.00509 0.00017 0.02492 0.00677 117 4YZ -0.00325 -0.00259 -0.00857 0.01166 -0.00208 118 14 H 1S -0.00809 0.01987 0.01886 0.04104 0.04966 119 2S -1.16688 0.37612 -0.02343 0.12616 0.96522 120 15 H 1S 0.00075 0.02879 -0.03636 0.07034 0.02670 121 2S -0.04315 0.42272 -0.30469 0.11832 -0.14934 122 16 C 1S 0.09118 -0.02792 -0.00938 -0.04511 0.05427 123 2S -0.06292 0.07104 0.00253 0.02896 -0.06265 124 2PX -0.17534 0.00051 0.02547 -0.10198 0.20037 125 2PY 0.03144 0.07779 0.01900 0.03483 0.25462 126 2PZ -0.05797 -0.00879 -0.05160 0.06804 0.02451 127 3S -1.81721 0.05411 0.24817 0.99557 -0.89361 128 3PX -0.49531 0.16651 -0.04094 -0.65300 0.80377 129 3PY 0.46506 0.46375 0.02922 0.22264 1.09005 130 3PZ -0.37398 -0.19093 -0.10873 0.64345 0.07018 131 4XX 0.00349 -0.00390 0.00460 -0.00990 -0.00610 132 4YY 0.01318 -0.00020 -0.00163 0.00146 0.02276 133 4ZZ 0.00485 -0.00575 -0.00570 -0.00005 -0.00881 134 4XY -0.00358 0.00077 -0.00328 0.00831 0.00657 135 4XZ -0.00232 0.00509 0.00017 0.02506 -0.00624 136 4YZ -0.00325 -0.00258 0.00857 -0.01161 -0.00232 137 17 H 1S 0.00809 -0.01986 0.01889 0.04208 -0.04876 138 2S 1.16691 -0.37616 -0.02316 0.14711 -0.96235 139 18 H 1S -0.00072 -0.02880 -0.03635 0.07086 -0.02517 140 2S 0.04339 -0.42286 -0.30471 0.11399 0.15172 141 19 C 1S -0.00002 -0.00004 -0.11819 0.00799 0.00008 142 2S 0.00004 0.00006 0.18984 -0.02421 -0.00024 143 2PX 0.00006 0.00009 0.23619 -0.03423 -0.00035 144 2PY -0.02595 -0.03023 0.00002 0.00064 -0.05933 145 2PZ 0.00001 -0.00005 0.00880 0.04432 0.00048 146 3S 0.00024 0.00049 1.61130 -0.09485 -0.00086 147 3PX 0.00018 0.00033 0.92933 -0.05210 -0.00048 148 3PY 0.01402 -0.21543 0.00000 0.00217 -0.20290 149 3PZ 0.00000 -0.00019 -0.10535 0.11783 0.00126 150 4XX 0.00000 0.00000 -0.00113 -0.00294 -0.00003 151 4YY 0.00000 -0.00001 -0.02811 0.00801 0.00008 152 4ZZ 0.00001 0.00001 0.02830 -0.00730 -0.00008 153 4XY -0.00036 0.00227 0.00000 -0.00006 0.00526 154 4XZ 0.00000 0.00000 0.01328 -0.00177 -0.00002 155 4YZ 0.00531 -0.00119 0.00000 -0.00001 0.00037 156 20 H 1S 0.00001 0.00003 0.04826 -0.02839 -0.00030 157 2S -0.00010 0.00004 -0.49722 -0.11704 -0.00133 158 21 H 1S 0.00001 0.00001 0.04472 -0.00891 -0.00009 159 2S 0.00006 -0.00007 0.01723 0.08208 0.00088 160 22 O 1S 0.00302 -0.00576 0.03321 0.00518 -0.00174 161 2S -0.00956 0.00166 -0.03135 -0.02444 -0.00511 162 2PX -0.00776 -0.03858 0.16269 -0.06618 -0.05287 163 2PY 0.02382 -0.01743 0.21561 -0.02114 -0.01327 164 2PZ 0.04719 0.01210 -0.13278 0.01008 0.03872 165 3S -0.00462 0.11717 -0.53468 -0.00092 0.04984 166 3PX 0.00153 -0.06955 0.31833 -0.08489 -0.08252 167 3PY 0.00405 -0.06774 0.47989 -0.03351 -0.04654 168 3PZ 0.07384 0.01840 -0.23588 0.02471 0.07582 169 4XX -0.00325 -0.00254 0.00765 0.00209 -0.00450 170 4YY -0.00282 0.00025 0.01361 -0.00674 -0.00188 171 4ZZ 0.00685 -0.00602 0.01906 -0.00283 -0.00115 172 4XY -0.00372 0.00213 0.00367 -0.00089 0.00089 173 4XZ -0.00372 0.00093 0.01160 -0.00225 -0.00078 174 4YZ 0.00211 -0.00105 -0.00748 0.00186 -0.00034 175 23 O 1S -0.00300 0.00579 0.03323 0.00513 0.00186 176 2S 0.00954 -0.00171 -0.03137 -0.02455 0.00458 177 2PX 0.00780 0.03868 0.16265 -0.06730 0.05147 178 2PY 0.02376 -0.01758 -0.21559 0.02140 -0.01284 179 2PZ -0.04722 -0.01216 -0.13277 0.01096 -0.03852 180 3S 0.00438 -0.11765 -0.53489 0.00025 -0.04991 181 3PX -0.00145 0.06974 0.31827 -0.08659 0.08075 182 3PY 0.00391 -0.06809 -0.47985 0.03450 -0.04588 183 3PZ -0.07388 -0.01849 -0.23586 0.02638 -0.07533 184 4XX 0.00325 0.00254 0.00765 0.00199 0.00454 185 4YY 0.00283 -0.00024 0.01361 -0.00678 0.00174 186 4ZZ -0.00684 0.00603 0.01907 -0.00285 0.00109 187 4XY -0.00372 0.00212 -0.00367 0.00087 0.00091 188 4XZ 0.00372 -0.00092 0.01160 -0.00228 0.00073 189 4YZ 0.00212 -0.00105 0.00748 -0.00185 -0.00038 61 62 63 64 65 V V V V V Eigenvalues -- 0.24789 0.30577 0.31743 0.32868 0.37585 1 1 C 1S -0.04397 0.01573 -0.00553 0.01646 -0.10929 2 2S 0.08047 -0.02063 0.02753 0.02447 0.10565 3 2PX -0.05159 0.03567 -0.00345 -0.14072 -0.11458 4 2PY -0.00205 0.01255 -0.01323 0.23686 -0.16473 5 2PZ -0.11191 0.08273 -0.03873 0.09511 0.24870 6 3S 0.76714 -0.31116 0.13360 -1.23622 2.60534 7 3PX 0.10684 -0.13947 0.05289 -0.67960 -1.08505 8 3PY -0.16415 0.05987 0.08760 1.77563 -1.84317 9 3PZ -0.44627 0.23759 -0.00800 0.36205 1.04297 10 4XX -0.00363 0.00040 0.00157 -0.00173 0.01134 11 4YY -0.00763 0.00533 0.00594 0.02372 -0.02631 12 4ZZ 0.00130 0.00168 -0.00284 -0.00711 0.00872 13 4XY -0.00037 -0.00089 0.00608 -0.00492 0.00248 14 4XZ 0.00694 -0.00197 -0.00530 0.01626 0.01081 15 4YZ -0.00414 0.00114 0.00177 -0.00045 0.00496 16 2 C 1S -0.02259 -0.05269 0.05190 -0.01304 -0.00626 17 2S 0.02686 0.06032 -0.04469 -0.01092 -0.06161 18 2PX 0.01655 0.16505 0.06284 0.05344 -0.00464 19 2PY -0.02339 -0.03919 0.12544 0.02923 0.00237 20 2PZ -0.05199 -0.02403 -0.22902 0.01026 -0.01490 21 3S 0.61992 1.30220 -1.52007 0.39199 0.48285 22 3PX -0.00448 0.63348 0.41236 0.00983 -0.00139 23 3PY -0.09788 -0.09391 0.87584 -0.10854 -0.31421 24 3PZ -0.12135 -0.28394 -1.42302 0.09661 0.19150 25 4XX 0.00045 -0.00791 -0.00034 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 0.00892 0.00472 -0.01042 0.01102 29 4XZ 0.00451 0.01095 0.00359 0.00040 0.00053 30 4YZ 0.00072 -0.01670 -0.01762 0.00295 0.00668 31 3 C 1S 0.02261 0.05273 0.05186 0.01300 0.00628 32 2S -0.02689 -0.06035 -0.04467 0.01098 0.06159 33 2PX -0.01666 -0.16495 0.06293 -0.05352 0.00465 34 2PY -0.02363 -0.03934 -0.12532 0.02931 0.00236 35 2PZ 0.05212 0.02389 -0.22906 -0.01001 0.01479 36 3S -0.62011 -1.30337 -1.51900 -0.39075 -0.48329 37 3PX 0.00398 -0.63305 0.41298 -0.01005 0.00163 38 3PY -0.09888 -0.09480 -0.87521 -0.10780 -0.31436 39 3PZ 0.12185 0.28296 -1.42318 -0.09546 -0.19192 40 4XX -0.00045 0.00790 -0.00035 -0.01060 -0.00651 41 4YY -0.01374 -0.01971 -0.00194 0.00875 0.00471 42 4ZZ 0.01529 0.01836 0.00956 0.00543 0.00785 43 4XY -0.01026 0.00893 -0.00474 -0.01042 0.01101 44 4XZ -0.00452 -0.01094 0.00359 -0.00041 -0.00052 45 4YZ 0.00071 -0.01670 0.01763 0.00294 0.00668 46 4 C 1S 0.04398 -0.01575 -0.00555 -0.01645 0.10929 47 2S -0.08046 0.02067 0.02751 -0.02445 -0.10566 48 2PX 0.05160 -0.03569 -0.00332 0.14075 0.11457 49 2PY -0.00202 0.01254 0.01346 0.23686 -0.16473 50 2PZ 0.11189 -0.08274 -0.03869 -0.09502 -0.24875 51 3S -0.76730 0.31139 0.13481 1.23600 -2.60532 52 3PX -0.10682 0.13952 0.05318 0.67968 1.08500 53 3PY -0.16417 0.05979 -0.08585 1.77576 -1.84299 54 3PZ 0.44623 -0.23758 -0.00795 -0.36172 -1.04349 55 4XX 0.00363 -0.00040 0.00157 0.00172 -0.01134 56 4YY 0.00764 -0.00533 0.00592 -0.02372 0.02631 57 4ZZ -0.00130 -0.00168 -0.00283 0.00711 -0.00871 58 4XY -0.00036 -0.00089 -0.00608 -0.00492 0.00248 59 4XZ -0.00695 0.00197 -0.00532 -0.01626 -0.01081 60 4YZ -0.00414 0.00114 -0.00177 -0.00045 0.00496 61 5 H 1S -0.03617 0.02344 0.00048 -0.04908 -0.07986 62 2S -0.69435 0.35889 -0.21860 -0.30151 1.11696 63 6 H 1S 0.03619 -0.02345 0.00054 0.04910 0.07987 64 2S 0.69446 -0.35916 -0.21781 0.30172 -1.11716 65 7 C 1S -0.01995 -0.04519 -0.06141 0.01584 0.01480 66 2S 0.01986 0.05052 0.04011 -0.03192 -0.00786 67 2PX -0.03738 -0.06464 0.03422 -0.03045 0.01097 68 2PY -0.06454 -0.19070 0.04314 0.01172 -0.02409 69 2PZ 0.10274 -0.02049 -0.14397 0.04153 0.04374 70 3S 0.47173 1.31486 2.01117 -0.39234 -0.65551 71 3PX -0.21294 -0.24026 0.29158 -0.08923 -0.06453 72 3PY -0.25126 -1.30151 0.74379 0.15857 0.23448 73 3PZ 0.44780 0.07410 -1.18439 0.20545 0.43575 74 4XX 0.00195 0.00435 0.00310 0.00270 0.00744 75 4YY -0.01177 -0.02229 0.00822 0.00180 -0.00673 76 4ZZ 0.00581 0.01555 -0.02128 -0.00652 -0.00175 77 4XY -0.00184 0.00179 -0.01164 -0.00156 0.00107 78 4XZ -0.00624 -0.01613 -0.00159 -0.00121 0.01036 79 4YZ 0.00580 0.00176 0.03135 -0.00043 0.00212 80 8 H 1S 0.02292 0.06794 0.08766 0.00281 -0.02644 81 2S -0.45912 0.17262 0.19508 -0.12665 -0.18597 82 9 C 1S 0.01996 0.04515 -0.06144 -0.01579 -0.01482 83 2S -0.01987 -0.05048 0.04017 0.03189 0.00786 84 2PX 0.03742 0.06473 0.03419 0.03040 -0.01096 85 2PY -0.06441 -0.19072 -0.04292 0.01175 -0.02406 86 2PZ -0.10283 0.02032 -0.14398 -0.04144 -0.04374 87 3S -0.47223 -1.31342 2.01201 0.39066 0.65608 88 3PX 0.21321 0.24086 0.29159 0.08891 0.06452 89 3PY -0.25069 -1.30194 -0.74229 0.15932 0.23436 90 3PZ -0.44818 -0.07533 -1.18427 -0.20442 -0.43601 91 4XX -0.00195 -0.00435 0.00309 -0.00270 -0.00744 92 4YY 0.01177 0.02230 0.00822 -0.00181 0.00673 93 4ZZ -0.00582 -0.01557 -0.02128 0.00653 0.00174 94 4XY -0.00185 0.00178 0.01163 -0.00158 0.00108 95 4XZ 0.00625 0.01613 -0.00159 0.00120 -0.01036 96 4YZ 0.00582 0.00175 -0.03135 -0.00040 0.00211 97 10 H 1S -0.02296 -0.06788 0.08771 -0.00289 0.02646 98 2S 0.45978 -0.17243 0.19514 0.12652 0.18597 99 11 H 1S -0.06993 -0.07949 -0.02795 0.03991 0.00379 100 2S -0.00813 0.10503 -0.41946 0.12480 -0.15014 101 12 H 1S 0.06993 0.07946 -0.02805 -0.03989 -0.00381 102 2S 0.00713 -0.10532 -0.41955 -0.12454 0.15016 103 13 C 1S -0.01096 -0.01792 0.01192 -0.00337 0.00384 104 2S 0.00011 0.02395 -0.00977 -0.00578 -0.01644 105 2PX -0.12727 -0.09746 0.00804 0.07064 0.00514 106 2PY -0.19868 -0.14032 0.07228 -0.04719 0.02481 107 2PZ -0.18133 0.24947 -0.03190 -0.02270 0.02770 108 3S 0.25348 0.26996 -0.49712 0.19240 0.07185 109 3PX -0.65389 -0.41276 0.11301 0.05727 0.02041 110 3PY -0.70969 -0.52226 0.29494 -0.22130 0.12659 111 3PZ -0.61562 1.00775 0.12883 -0.02518 0.17228 112 4XX -0.00762 0.00338 -0.00197 0.01236 0.00457 113 4YY 0.01256 0.00851 0.01261 0.00219 -0.00102 114 4ZZ -0.01054 -0.01303 -0.01021 -0.01118 0.00075 115 4XY 0.00378 0.00259 0.02351 -0.00267 0.00149 116 4XZ 0.00331 0.01072 0.00383 0.00301 -0.00017 117 4YZ 0.00447 -0.00440 -0.00492 0.00143 0.00076 118 14 H 1S 0.00581 0.01382 -0.04456 0.02869 0.01231 119 2S 0.47123 -0.15885 0.07161 -0.25753 -0.02319 120 15 H 1S -0.06261 -0.00501 -0.03235 -0.04674 0.00193 121 2S -1.30609 0.62467 0.18476 -0.23532 0.19378 122 16 C 1S 0.01093 0.01793 0.01192 0.00336 -0.00383 123 2S -0.00008 -0.02396 -0.00977 0.00581 0.01643 124 2PX 0.12716 0.09752 0.00800 -0.07068 -0.00514 125 2PY -0.19871 -0.14028 -0.07216 -0.04719 0.02481 126 2PZ 0.18134 -0.24953 -0.03170 0.02267 -0.02769 127 3S -0.25270 -0.27042 -0.49717 -0.19203 -0.07200 128 3PX 0.65337 0.41302 0.11294 -0.05741 -0.02038 129 3PY -0.70966 -0.52207 -0.29464 -0.22106 0.12656 130 3PZ 0.61594 -1.00780 0.12968 0.02497 -0.17223 131 4XX 0.00761 -0.00338 -0.00197 -0.01236 -0.00458 132 4YY -0.01256 -0.00849 0.01261 -0.00219 0.00102 133 4ZZ 0.01054 0.01301 -0.01021 0.01119 -0.00075 134 4XY 0.00379 0.00257 -0.02351 -0.00266 0.00149 135 4XZ -0.00330 -0.01072 0.00382 -0.00302 0.00017 136 4YZ 0.00444 -0.00441 0.00494 0.00141 0.00077 137 17 H 1S -0.00577 -0.01387 -0.04456 -0.02866 -0.01234 138 2S -0.47109 0.15901 0.07142 0.25758 0.02321 139 18 H 1S 0.06266 0.00501 -0.03235 0.04679 -0.00194 140 2S 1.30616 -0.62453 0.18558 0.23510 -0.19372 141 19 C 1S 0.00000 0.00000 -0.00291 -0.00001 -0.00001 142 2S 0.00001 -0.00001 -0.00490 0.00001 0.00000 143 2PX 0.00001 -0.00001 0.00337 0.00001 0.00001 144 2PY -0.02141 -0.00189 -0.00001 -0.03253 -0.34542 145 2PZ 0.00000 -0.00001 -0.00930 -0.00001 -0.00003 146 3S 0.00001 0.00005 0.02543 0.00014 0.00011 147 3PX 0.00003 0.00003 0.04977 0.00012 0.00008 148 3PY 0.08062 -0.01692 -0.00037 -0.94190 0.13289 149 3PZ 0.00004 -0.00003 -0.02529 -0.00005 -0.00005 150 4XX 0.00000 0.00000 -0.00107 0.00000 0.00000 151 4YY 0.00000 0.00000 -0.00498 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00101 0.00000 0.00000 153 4XY -0.00121 -0.00071 0.00000 0.01231 0.02169 154 4XZ 0.00000 0.00000 0.00178 0.00000 0.00001 155 4YZ 0.00467 0.00091 0.00000 0.00448 -0.00613 156 20 H 1S 0.00000 -0.00001 0.00405 0.00000 0.00001 157 2S -0.00003 0.00002 0.02605 -0.00004 0.00003 158 21 H 1S 0.00001 0.00001 0.00936 0.00001 0.00002 159 2S 0.00003 -0.00003 0.00357 0.00002 -0.00002 160 22 O 1S 0.00147 0.00156 0.00071 0.02052 0.03944 161 2S -0.01865 0.01698 -0.00104 -0.05547 -0.02454 162 2PX -0.00887 0.00540 0.00408 -0.21010 -0.19609 163 2PY 0.03112 0.00190 0.01642 -0.07453 0.00618 164 2PZ 0.03826 -0.00242 -0.01071 0.13828 0.12039 165 3S 0.05976 -0.10216 -0.02470 -0.19575 -0.93450 166 3PX 0.05484 -0.04174 -0.00480 -0.50965 -0.38660 167 3PY 0.02174 -0.00085 -0.00428 -0.20642 0.29362 168 3PZ 0.02752 0.00810 -0.00094 0.33752 0.26319 169 4XX -0.00186 0.00650 -0.00258 -0.00338 0.01618 170 4YY -0.00868 0.00745 0.00171 0.00974 0.00149 171 4ZZ 0.00262 0.00356 0.00177 -0.00278 0.02686 172 4XY -0.00533 -0.00117 -0.00084 0.02203 -0.02847 173 4XZ -0.00537 0.00134 0.00106 -0.00175 0.01164 174 4YZ 0.00365 -0.00513 0.00050 -0.01349 0.00895 175 23 O 1S -0.00148 -0.00156 0.00070 -0.02052 -0.03944 176 2S 0.01865 -0.01699 -0.00099 0.05548 0.02453 177 2PX 0.00888 -0.00541 0.00423 0.21010 0.19609 178 2PY 0.03112 0.00187 -0.01648 -0.07453 0.00618 179 2PZ -0.03829 0.00244 -0.01081 -0.13832 -0.12042 180 3S -0.05973 0.10207 -0.02476 0.19565 0.93449 181 3PX -0.05481 0.04172 -0.00448 0.50966 0.38665 182 3PY 0.02174 -0.00087 0.00406 -0.20645 0.29360 183 3PZ -0.02755 -0.00808 -0.00117 -0.33764 -0.26319 184 4XX 0.00186 -0.00650 -0.00257 0.00339 -0.01617 185 4YY 0.00868 -0.00745 0.00171 -0.00973 -0.00150 186 4ZZ -0.00263 -0.00356 0.00178 0.00277 -0.02685 187 4XY -0.00533 -0.00117 0.00086 0.02203 -0.02847 188 4XZ 0.00538 -0.00134 0.00107 0.00176 -0.01164 189 4YZ 0.00365 -0.00513 -0.00051 -0.01349 0.00896 66 67 68 69 70 V V V V V Eigenvalues -- 0.43552 0.47078 0.48268 0.48732 0.50573 1 1 C 1S -0.01373 -0.00811 -0.01265 0.00986 0.01874 2 2S 0.03212 -0.19212 0.08230 0.04551 -0.10562 3 2PX -0.05427 -0.08901 -0.13682 -0.15292 0.04688 4 2PY 0.01511 0.31210 0.03329 -0.03264 -0.15508 5 2PZ 0.00704 0.19939 0.02998 -0.18422 -0.25122 6 3S 0.22163 0.04014 -0.02823 -0.00016 0.07820 7 3PX 0.07286 0.10068 0.13454 0.26844 -0.00677 8 3PY -0.00483 -0.39974 0.15568 0.11742 0.13892 9 3PZ -0.00625 -0.28643 -0.04608 0.14240 0.28010 10 4XX 0.00092 0.01304 0.01045 0.01252 -0.01141 11 4YY 0.00053 -0.06762 0.00202 0.00045 -0.00389 12 4ZZ -0.00005 0.01002 -0.00933 0.00679 0.01965 13 4XY 0.00125 -0.00024 0.00384 0.00750 -0.01783 14 4XZ 0.00355 0.03391 0.00251 -0.01448 -0.01265 15 4YZ -0.00073 -0.00280 -0.00341 -0.01020 0.00186 16 2 C 1S 0.07624 0.00675 0.04854 0.01031 -0.00191 17 2S -0.06354 -0.11359 0.00604 0.03889 -0.02974 18 2PX -0.08882 0.10265 0.12969 -0.14277 0.01791 19 2PY 0.12632 0.06460 0.06708 -0.04998 -0.03005 20 2PZ 0.16752 -0.08941 -0.11056 0.09101 -0.30094 21 3S -2.15785 -0.00972 -2.35303 -0.27666 -0.19029 22 3PX -0.72293 -0.04451 0.78414 0.34766 -0.10235 23 3PY 1.79894 -0.04564 1.08263 0.24942 0.14207 24 3PZ 0.26002 0.15860 -2.28323 -0.26439 0.48259 25 4XX 0.00393 -0.01017 -0.01328 -0.00325 0.02660 26 4YY 0.00238 0.00730 -0.00982 -0.00005 -0.00480 27 4ZZ -0.01308 -0.00748 0.02342 0.01631 -0.01567 28 4XY -0.00540 0.00747 0.00470 0.01586 -0.01496 29 4XZ 0.00925 0.01511 0.01110 0.01679 0.00320 30 4YZ -0.01644 0.01784 -0.01282 -0.02502 0.02608 31 3 C 1S -0.07624 0.00679 -0.04852 0.01041 -0.00189 32 2S 0.06359 -0.11353 -0.00605 0.03887 -0.02982 33 2PX 0.08871 0.10284 -0.12978 -0.14252 0.01788 34 2PY 0.12643 -0.06459 0.06708 0.04977 0.03008 35 2PZ -0.16752 -0.08957 0.11061 0.09094 -0.30093 36 3S 2.15772 -0.01226 2.35269 -0.28112 -0.19114 37 3PX 0.72246 -0.04326 -0.78393 0.34893 -0.10222 38 3PY 1.79918 0.04465 1.08152 -0.25153 -0.14277 39 3PZ -0.25973 0.15566 2.28361 -0.26875 0.48196 40 4XX -0.00392 -0.01018 0.01326 -0.00326 0.02659 41 4YY -0.00237 0.00729 0.00985 -0.00009 -0.00479 42 4ZZ 0.01307 -0.00746 -0.02339 0.01636 -0.01568 43 4XY -0.00539 -0.00749 0.00469 -0.01587 0.01496 44 4XZ -0.00925 0.01512 -0.01106 0.01681 0.00322 45 4YZ -0.01644 -0.01781 -0.01280 0.02505 -0.02607 46 4 C 1S 0.01374 -0.00814 0.01268 0.00985 0.01873 47 2S -0.03204 -0.19208 -0.08242 0.04572 -0.10555 48 2PX 0.05427 -0.08912 0.13643 -0.15318 0.04675 49 2PY 0.01523 -0.31208 0.03309 0.03255 0.15516 50 2PZ -0.00716 0.19941 -0.03012 -0.18414 -0.25122 51 3S -0.22167 0.04069 0.02818 -0.00060 0.07824 52 3PX -0.07275 0.10061 -0.13385 0.26873 -0.00663 53 3PY -0.00496 0.39999 0.15582 -0.11790 -0.13891 54 3PZ 0.00635 -0.28608 0.04605 0.14209 0.28003 55 4XX -0.00093 0.01306 -0.01041 0.01253 -0.01140 56 4YY -0.00051 -0.06763 -0.00208 0.00047 -0.00390 57 4ZZ 0.00005 0.01001 0.00935 0.00677 0.01965 58 4XY 0.00125 0.00022 0.00383 -0.00750 0.01784 59 4XZ -0.00357 0.03391 -0.00251 -0.01448 -0.01265 60 4YZ -0.00073 0.00279 -0.00339 0.01021 -0.00186 61 5 H 1S -0.02022 -0.12538 -0.04235 0.08180 0.11494 62 2S -0.14690 0.00095 -0.22690 -0.14787 0.09059 63 6 H 1S 0.02030 -0.12545 0.04238 0.08173 0.11491 64 2S 0.14685 0.00103 0.22662 -0.14843 0.09050 65 7 C 1S -0.09086 -0.00822 -0.03935 -0.01123 -0.00340 66 2S 0.02612 -0.05825 0.01488 -0.16111 -0.30046 67 2PX 0.08715 0.17999 0.01958 0.17620 -0.01688 68 2PY -0.17877 -0.04537 0.21619 0.25556 -0.10632 69 2PZ -0.06275 0.12373 -0.19480 -0.06986 0.17620 70 3S 3.40746 0.14624 1.77316 0.41864 0.32090 71 3PX 0.60522 -0.14838 0.49466 -0.20032 0.03201 72 3PY -2.40419 0.15966 1.52111 -0.30224 0.17415 73 3PZ -1.28386 -0.14645 -2.38723 0.03483 -0.18669 74 4XX 0.00366 0.00116 0.00033 0.00930 0.00716 75 4YY -0.01033 0.00331 0.02144 -0.05330 -0.02520 76 4ZZ 0.00674 -0.02075 -0.01184 0.00059 -0.04692 77 4XY 0.00265 -0.00773 0.00231 0.00505 -0.00580 78 4XZ -0.00370 0.00285 -0.00766 0.00931 0.02640 79 4YZ -0.01068 0.01671 -0.00624 -0.02106 0.00617 80 8 H 1S -0.04304 -0.00058 -0.03519 -0.10840 -0.10297 81 2S 0.99322 -0.08117 0.48795 -0.03014 -0.04178 82 9 C 1S 0.09086 -0.00824 0.03933 -0.01131 -0.00342 83 2S -0.02619 -0.05823 -0.01528 -0.16104 -0.30043 84 2PX -0.08715 0.17995 -0.01910 0.17626 -0.01694 85 2PY -0.17887 0.04507 0.21575 -0.25590 0.10623 86 2PZ 0.06268 0.12349 0.19493 -0.07032 0.17614 87 3S -3.40732 0.14755 -1.77256 0.42240 0.32178 88 3PX -0.60446 -0.14787 -0.49574 -0.19930 0.03234 89 3PY -2.40464 -0.16222 1.52084 0.29990 -0.17418 90 3PZ 1.28324 -0.14913 2.38764 0.03035 -0.18755 91 4XX -0.00365 0.00115 -0.00031 0.00930 0.00716 92 4YY 0.01031 0.00336 -0.02154 -0.05326 -0.02519 93 4ZZ -0.00674 -0.02077 0.01180 0.00059 -0.04692 94 4XY 0.00265 0.00772 0.00232 -0.00503 0.00581 95 4XZ 0.00371 0.00285 0.00768 0.00927 0.02640 96 4YZ -0.01067 -0.01670 -0.00622 0.02106 -0.00615 97 10 H 1S 0.04302 -0.00059 0.03493 -0.10842 -0.10298 98 2S -0.99323 -0.08081 -0.48813 -0.02901 -0.04149 99 11 H 1S -0.08706 0.05091 0.03841 -0.01644 -0.04428 100 2S 0.73450 0.00388 0.27728 -0.04380 -0.05329 101 12 H 1S 0.08706 0.05099 -0.03834 -0.01638 -0.04426 102 2S -0.73446 0.00403 -0.27732 -0.04315 -0.05310 103 13 C 1S 0.05513 -0.00113 0.01134 0.00268 0.00001 104 2S 0.01998 -0.05976 -0.00346 -0.03140 -0.02584 105 2PX 0.10087 0.13100 -0.11092 0.09588 -0.10965 106 2PY 0.03745 -0.13576 -0.20414 0.18414 -0.18493 107 2PZ -0.04933 0.07604 0.06173 -0.08315 -0.07395 108 3S -1.77135 0.12260 -0.10738 -0.00939 0.18527 109 3PX 1.19936 -0.12329 -0.31834 -0.10187 0.06930 110 3PY -0.28915 0.11975 -1.16079 -0.16027 0.20122 111 3PZ -1.29986 -0.12813 -0.01364 0.13441 0.09855 112 4XX 0.01213 0.02859 -0.02010 -0.00498 -0.00667 113 4YY -0.00252 -0.02827 0.00832 0.02647 -0.03810 114 4ZZ -0.00423 -0.01173 0.01226 -0.02124 0.04464 115 4XY -0.00208 -0.01468 -0.00867 -0.00407 0.02391 116 4XZ -0.02779 0.00251 -0.00735 0.01477 -0.02429 117 4YZ -0.00111 -0.01623 0.00117 0.00477 0.00335 118 14 H 1S -0.04493 0.11385 -0.06250 0.00739 -0.11361 119 2S -0.28598 -0.09336 0.03028 -0.03071 0.04434 120 15 H 1S -0.06896 -0.07662 0.05927 -0.02483 0.12950 121 2S -0.25757 -0.03259 -0.21482 0.05812 -0.04953 122 16 C 1S -0.05512 -0.00112 -0.01133 0.00271 0.00002 123 2S -0.01997 -0.05975 0.00333 -0.03143 -0.02584 124 2PX -0.10092 0.13077 0.11124 0.09577 -0.10968 125 2PY 0.03742 0.13593 -0.20407 -0.18369 0.18501 126 2PZ 0.04928 0.07623 -0.06186 -0.08310 -0.07389 127 3S 1.77129 0.12271 0.10764 -0.00975 0.18506 128 3PX -1.19945 -0.12381 0.31824 -0.10236 0.06940 129 3PY -0.28984 -0.11826 -1.16076 0.16238 -0.20097 130 3PZ 1.29957 -0.12782 0.01339 0.13422 0.09823 131 4XX -0.01215 0.02855 0.02015 -0.00502 -0.00666 132 4YY 0.00251 -0.02828 -0.00835 0.02649 -0.03810 133 4ZZ 0.00425 -0.01169 -0.01229 -0.02122 0.04464 134 4XY -0.00209 0.01469 -0.00866 0.00408 -0.02390 135 4XZ 0.02779 0.00252 0.00738 0.01475 -0.02432 136 4YZ -0.00110 0.01622 0.00117 -0.00474 -0.00339 137 17 H 1S 0.04494 0.11376 0.06267 0.00727 -0.11366 138 2S 0.28598 -0.09326 -0.03047 -0.03074 0.04432 139 18 H 1S 0.06895 -0.07649 -0.05933 -0.02474 0.12949 140 2S 0.25755 -0.03263 0.21483 0.05768 -0.04967 141 19 C 1S 0.00000 0.00507 0.00001 0.00298 0.01419 142 2S 0.00001 -0.28778 -0.00043 -0.24090 -0.11596 143 2PX -0.00002 -0.37678 -0.00073 -0.46279 -0.23469 144 2PY -0.07965 0.00007 -0.21612 0.00020 0.00012 145 2PZ -0.00004 0.16385 0.00004 -0.04638 -0.07759 146 3S -0.00001 0.77698 0.00108 0.56219 0.14317 147 3PX 0.00005 0.81103 0.00165 1.06138 0.33875 148 3PY 0.00703 -0.00004 0.25587 -0.00017 -0.00018 149 3PZ 0.00010 -0.35881 -0.00006 0.13594 0.27214 150 4XX 0.00001 -0.02730 -0.00001 0.00534 0.01896 151 4YY 0.00000 0.04092 0.00004 0.01631 0.01106 152 4ZZ 0.00000 -0.00173 -0.00002 -0.02064 -0.01367 153 4XY 0.00517 -0.00001 0.01083 -0.00002 -0.00001 154 4XZ 0.00001 0.00234 0.00004 0.03194 0.00192 155 4YZ -0.00291 0.00000 0.00303 0.00001 0.00001 156 20 H 1S -0.00002 0.03606 -0.00004 -0.06200 -0.02972 157 2S -0.00003 0.02041 -0.00003 -0.03652 -0.12340 158 21 H 1S 0.00003 -0.00250 0.00022 0.19724 0.08016 159 2S 0.00003 0.02740 0.00024 0.20380 0.12763 160 22 O 1S 0.00430 0.01239 0.00557 -0.00027 -0.00862 161 2S -0.03213 -0.00214 -0.01286 0.08498 0.06224 162 2PX -0.06333 -0.10434 -0.05515 -0.05972 -0.02793 163 2PY -0.01036 -0.06620 -0.01708 -0.04710 -0.10923 164 2PZ 0.00573 0.02798 0.03812 -0.08036 -0.14347 165 3S 0.00765 -0.31765 -0.07979 -0.41188 -0.20928 166 3PX -0.03929 0.07205 -0.01407 -0.03381 -0.02319 167 3PY -0.00051 0.28072 0.00153 0.14218 0.05473 168 3PZ 0.02358 0.03022 0.01569 -0.09147 -0.03177 169 4XX -0.00494 0.03485 -0.00563 0.01422 -0.00663 170 4YY -0.01061 -0.06146 -0.00721 -0.01547 -0.00574 171 4ZZ -0.00236 0.03797 0.01311 0.04760 0.01188 172 4XY -0.00460 -0.02822 -0.02224 -0.02598 -0.00346 173 4XZ 0.00107 0.00413 -0.00736 0.01174 0.03729 174 4YZ 0.00453 0.01167 0.01166 0.00594 -0.00327 175 23 O 1S -0.00431 0.01240 -0.00556 -0.00026 -0.00862 176 2S 0.03216 -0.00213 0.01306 0.08491 0.06225 177 2PX 0.06333 -0.10440 0.05491 -0.05988 -0.02797 178 2PY -0.01037 0.06620 -0.01687 0.04715 0.10927 179 2PZ -0.00579 0.02803 -0.03828 -0.08029 -0.14342 180 3S -0.00764 -0.31793 0.07855 -0.41182 -0.20935 181 3PX 0.03928 0.07195 0.01413 -0.03382 -0.02315 182 3PY -0.00045 -0.28077 0.00089 -0.14211 -0.05474 183 3PZ -0.02365 0.03024 -0.01587 -0.09146 -0.03180 184 4XX 0.00493 0.03484 0.00570 0.01420 -0.00664 185 4YY 0.01063 -0.06146 0.00710 -0.01550 -0.00574 186 4ZZ 0.00236 0.03798 -0.01296 0.04760 0.01188 187 4XY -0.00460 0.02824 -0.02215 0.02602 0.00349 188 4XZ -0.00106 0.00413 0.00739 0.01174 0.03730 189 4YZ 0.00453 -0.01170 0.01163 -0.00597 0.00325 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 0.01563 -0.00734 0.05308 0.00439 0.01018 2 2S 0.06267 0.23118 -0.12339 0.14704 0.21262 3 2PX 0.21144 -0.38910 0.16913 0.11906 0.05121 4 2PY -0.15263 -0.01002 0.03920 0.07879 0.12212 5 2PZ 0.00145 -0.07384 -0.09144 0.01490 0.24516 6 3S 0.01029 -0.29894 -1.13752 -0.44844 -0.77913 7 3PX -0.16833 0.49263 0.12004 -0.18292 0.01596 8 3PY 0.29040 -0.00560 0.91186 -0.28405 0.03895 9 3PZ -0.11924 0.05460 -0.34739 -0.00686 -0.69125 10 4XX 0.00592 -0.01553 0.01095 -0.02029 -0.00936 11 4YY 0.01906 0.03915 -0.00173 0.01222 0.02748 12 4ZZ 0.00677 -0.00919 0.00144 0.03424 0.00813 13 4XY -0.01452 0.04166 0.01516 -0.02009 0.00517 14 4XZ -0.01460 -0.00764 -0.02100 -0.00394 0.00568 15 4YZ 0.01272 -0.03247 -0.01290 -0.03675 0.00153 16 2 C 1S 0.00178 0.00641 -0.01238 0.03623 0.00195 17 2S 0.08191 0.08056 0.01312 -0.00553 0.09628 18 2PX 0.14744 -0.04189 0.06963 0.05111 0.06601 19 2PY -0.00068 -0.05709 -0.00186 0.18353 0.07639 20 2PZ 0.09236 -0.06518 0.01894 0.08012 0.33039 21 3S 0.22483 -0.11332 0.40023 0.12082 0.98732 22 3PX -0.20535 0.20532 -0.15633 -0.10529 -0.16715 23 3PY -0.25390 0.02732 -0.21094 -0.21856 -0.74826 24 3PZ -0.09980 0.20477 0.23183 -0.34050 -0.27336 25 4XX 0.01060 0.00346 0.00587 -0.03060 -0.03515 26 4YY -0.03746 -0.00002 -0.00461 0.05787 0.03443 27 4ZZ 0.04550 0.02371 -0.00109 0.01558 0.03995 28 4XY -0.02718 -0.00452 -0.01739 -0.03779 -0.04105 29 4XZ -0.03808 -0.01306 -0.00014 -0.04582 -0.04326 30 4YZ 0.00360 0.02368 0.00349 -0.01379 0.00827 31 3 C 1S 0.00179 0.00641 0.01238 0.03624 -0.00183 32 2S 0.08197 0.08057 -0.01303 -0.00515 -0.09634 33 2PX 0.14750 -0.04177 -0.06974 0.05089 -0.06570 34 2PY 0.00070 0.05707 -0.00178 -0.18367 0.07601 35 2PZ 0.09233 -0.06510 -0.01902 0.08107 -0.32997 36 3S 0.22431 -0.11307 -0.40038 0.12375 -0.98704 37 3PX -0.20533 0.20500 0.15664 -0.10529 0.16686 38 3PY 0.25360 -0.02722 -0.21094 0.22085 -0.74820 39 3PZ -0.10004 0.20463 -0.23165 -0.34085 0.27184 40 4XX 0.01058 0.00345 -0.00586 -0.03074 0.03508 41 4YY -0.03743 -0.00001 0.00461 0.05802 -0.03429 42 4ZZ 0.04551 0.02371 0.00110 0.01572 -0.03989 43 4XY 0.02720 0.00454 -0.01739 0.03787 -0.04092 44 4XZ -0.03807 -0.01306 0.00014 -0.04594 0.04313 45 4YZ -0.00363 -0.02369 0.00346 0.01376 0.00833 46 4 C 1S 0.01561 -0.00729 -0.05309 0.00444 -0.01016 47 2S 0.06272 0.23118 0.12368 0.14770 -0.21211 48 2PX 0.21142 -0.38886 -0.16958 0.11876 -0.05106 49 2PY 0.15269 0.00997 0.03923 -0.07968 0.12208 50 2PZ 0.00147 -0.07388 0.09139 0.01582 -0.24515 51 3S 0.01062 -0.30003 1.13712 -0.45093 0.77776 52 3PX -0.16842 0.49247 -0.11939 -0.18183 -0.01627 53 3PY -0.29021 0.00506 0.91177 0.28421 0.03935 54 3PZ -0.11911 0.05417 0.34766 -0.00889 0.69113 55 4XX 0.00593 -0.01553 -0.01096 -0.02036 0.00931 56 4YY 0.01905 0.03916 0.00178 0.01238 -0.02742 57 4ZZ 0.00678 -0.00918 -0.00146 0.03424 -0.00806 58 4XY 0.01452 -0.04167 0.01511 0.02008 0.00522 59 4XZ -0.01459 -0.00767 0.02099 -0.00390 -0.00570 60 4YZ -0.01272 0.03249 -0.01287 0.03675 0.00162 61 5 H 1S -0.02071 0.11902 0.06610 0.15065 0.02245 62 2S -0.14222 -0.07753 -0.44074 0.11725 -0.13761 63 6 H 1S -0.02074 0.11911 -0.06595 0.15086 -0.02209 64 2S -0.14212 -0.07785 0.44074 0.11684 0.13779 65 7 C 1S -0.00563 0.00196 0.00158 -0.01621 0.03645 66 2S 0.24026 0.12081 -0.02490 0.08081 0.12756 67 2PX 0.24207 0.12742 0.08489 0.17281 0.16674 68 2PY -0.09128 -0.12665 -0.01601 0.24992 0.29959 69 2PZ -0.05663 0.02606 0.08687 -0.04469 -0.04126 70 3S -0.30122 -0.10737 -0.15448 -0.03258 -0.75113 71 3PX -0.16666 -0.13530 -0.20813 -0.08666 -0.26214 72 3PY 0.12885 0.17947 -0.16459 -0.26599 -0.29188 73 3PZ 0.14582 -0.02243 0.23850 -0.02383 0.61172 74 4XX -0.00139 -0.00624 -0.00006 0.00770 -0.02762 75 4YY 0.04606 0.03440 -0.00232 -0.01858 0.06988 76 4ZZ -0.01635 0.00034 -0.00635 0.00424 0.01068 77 4XY -0.00379 -0.00185 0.00231 -0.02932 0.00347 78 4XZ 0.00863 0.01232 -0.00539 -0.01515 -0.02864 79 4YZ -0.03568 -0.00757 0.00002 0.03008 -0.00748 80 8 H 1S -0.12786 -0.05395 -0.01347 0.12718 0.16231 81 2S 0.09588 0.02659 -0.10865 -0.04039 -0.09931 82 9 C 1S -0.00564 0.00196 -0.00157 -0.01608 -0.03650 83 2S 0.24028 0.12085 0.02494 0.08122 -0.12729 84 2PX 0.24204 0.12747 -0.08495 0.17305 -0.16618 85 2PY 0.09133 0.12665 -0.01585 -0.25074 0.29871 86 2PZ -0.05665 0.02611 -0.08682 -0.04501 0.04120 87 3S -0.30088 -0.10735 0.15447 -0.03526 0.75129 88 3PX -0.16650 -0.13530 0.20818 -0.08735 0.26192 89 3PY -0.12908 -0.17938 -0.16468 0.26691 -0.29073 90 3PZ 0.14538 -0.02242 -0.23858 -0.02139 -0.61201 91 4XX -0.00139 -0.00623 0.00005 0.00758 0.02765 92 4YY 0.04606 0.03441 0.00234 -0.01833 -0.06993 93 4ZZ -0.01633 0.00034 0.00636 0.00429 -0.01065 94 4XY 0.00377 0.00183 0.00230 0.02934 0.00358 95 4XZ 0.00862 0.01231 0.00539 -0.01521 0.02858 96 4YZ 0.03570 0.00758 0.00002 -0.03007 -0.00756 97 10 H 1S -0.12786 -0.05395 0.01344 0.12774 -0.16194 98 2S 0.09601 0.02659 0.10864 -0.04082 0.09923 99 11 H 1S -0.12418 -0.02855 0.01483 0.33787 -0.17907 100 2S 0.21020 0.09043 -0.04626 -0.05218 -0.22170 101 12 H 1S -0.12419 -0.02858 -0.01486 0.33731 0.18006 102 2S 0.21027 0.09045 0.04627 -0.05287 0.22128 103 13 C 1S -0.00371 -0.00176 -0.00776 -0.00968 0.00363 104 2S 0.16895 0.03797 0.02051 0.09852 -0.18349 105 2PX -0.24019 0.03349 0.04983 -0.27633 0.23595 106 2PY 0.06822 -0.12021 0.04392 -0.26242 -0.02376 107 2PZ 0.31566 0.21653 -0.03894 0.08103 -0.24402 108 3S -0.22574 -0.07185 0.06294 -0.36039 0.84356 109 3PX 0.27799 -0.07927 -0.11522 0.36396 -0.57199 110 3PY -0.09032 0.17305 0.08178 0.35791 0.36852 111 3PZ -0.34628 -0.29645 0.08840 -0.02577 0.64005 112 4XX 0.00577 0.04767 0.01012 0.00010 -0.01470 113 4YY 0.04000 -0.01679 -0.00316 -0.02776 0.00229 114 4ZZ -0.01972 -0.02371 -0.00547 0.01839 0.00927 115 4XY 0.00560 -0.01681 0.00018 -0.01247 0.00695 116 4XZ -0.02069 0.00012 0.00986 0.00233 -0.00232 117 4YZ -0.01684 -0.03143 0.00036 0.03902 -0.00749 118 14 H 1S -0.01816 0.14794 0.02520 0.01420 -0.05034 119 2S 0.03873 -0.08083 -0.01903 -0.02959 0.08260 120 15 H 1S -0.14542 -0.15845 -0.01570 0.11111 0.09427 121 2S 0.08331 0.04418 -0.01417 0.02248 0.12928 122 16 C 1S -0.00371 -0.00176 0.00776 -0.00966 -0.00366 123 2S 0.16894 0.03796 -0.02052 0.09784 0.18374 124 2PX -0.24027 0.03355 -0.04975 -0.27581 -0.23673 125 2PY -0.06833 0.12007 0.04406 0.26257 -0.02291 126 2PZ 0.31559 0.21651 0.03903 0.08036 0.24414 127 3S -0.22583 -0.07180 -0.06296 -0.35751 -0.84470 128 3PX 0.27802 -0.07938 0.11508 0.36259 0.57294 129 3PY 0.09069 -0.17293 0.08159 -0.35934 0.36737 130 3PZ -0.34621 -0.29650 -0.08852 -0.02399 -0.63964 131 4XX 0.00579 0.04768 -0.01008 0.00002 0.01472 132 4YY 0.03998 -0.01681 0.00312 -0.02771 -0.00241 133 4ZZ -0.01972 -0.02370 0.00546 0.01840 -0.00922 134 4XY -0.00560 0.01682 0.00019 0.01245 0.00699 135 4XZ -0.02068 0.00014 -0.00985 0.00230 0.00236 136 4YZ 0.01687 0.03143 0.00038 -0.03901 -0.00759 137 17 H 1S -0.01811 0.14798 -0.02509 0.01403 0.05048 138 2S 0.03874 -0.08088 0.01897 -0.02917 -0.08267 139 18 H 1S -0.14545 -0.15846 0.01563 0.11138 -0.09393 140 2S 0.08327 0.04413 0.01415 0.02289 -0.12907 141 19 C 1S 0.01484 -0.02371 -0.00002 -0.00488 -0.00001 142 2S -0.12856 0.14501 0.00009 0.04263 0.00006 143 2PX -0.25279 0.23352 0.00014 -0.00949 -0.00001 144 2PY -0.00014 0.00043 -0.84181 0.00019 -0.02007 145 2PZ 0.11999 -0.27309 -0.00018 -0.17866 -0.00027 146 3S 0.19980 -0.25603 -0.00016 -0.05973 -0.00013 147 3PX 0.42909 -0.21342 -0.00001 -0.01936 -0.00001 148 3PY 0.00025 -0.00075 1.45704 -0.00035 0.06947 149 3PZ -0.20661 0.57003 0.00032 0.50296 0.00076 150 4XX -0.00481 0.01347 0.00000 0.00466 0.00001 151 4YY 0.03161 -0.02815 -0.00001 -0.01604 -0.00002 152 4ZZ 0.00029 -0.02572 -0.00001 -0.00240 -0.00001 153 4XY 0.00001 -0.00003 0.07799 0.00001 -0.00725 154 4XZ -0.00657 0.03319 0.00003 0.01471 0.00002 155 4YZ 0.00000 0.00002 -0.03734 -0.00003 0.01226 156 20 H 1S 0.04590 -0.16916 -0.00006 -0.05862 -0.00011 157 2S 0.04791 -0.08226 0.00001 -0.22656 -0.00030 158 21 H 1S 0.00991 0.13728 0.00011 0.04847 0.00010 159 2S 0.06563 0.09272 0.00008 0.11415 0.00019 160 22 O 1S -0.00684 0.00077 -0.01247 -0.00456 -0.00379 161 2S 0.08064 -0.16955 0.09214 -0.00833 0.00551 162 2PX -0.01573 -0.07265 -0.00406 -0.00788 -0.01598 163 2PY -0.16049 0.18223 -0.28450 0.08644 0.04986 164 2PZ -0.04331 -0.03380 -0.05236 -0.04947 0.06434 165 3S -0.26717 0.62470 -0.39533 0.15500 0.27080 166 3PX 0.03664 0.03176 0.30855 0.04007 0.14035 167 3PY 0.07420 -0.20173 0.03551 -0.04232 -0.05918 168 3PZ 0.05012 -0.15954 -0.11026 -0.07091 -0.05638 169 4XX 0.01504 -0.04566 -0.02724 0.00293 0.02928 170 4YY -0.01477 -0.00490 -0.00372 0.00238 -0.00242 171 4ZZ 0.01624 -0.05296 0.02121 -0.01114 -0.00327 172 4XY -0.00092 -0.00518 -0.06192 -0.00501 -0.01653 173 4XZ 0.02747 -0.04380 0.04617 0.00001 -0.02623 174 4YZ -0.00169 0.00881 0.01960 -0.00626 -0.00078 175 23 O 1S -0.00684 0.00076 0.01248 -0.00457 0.00377 176 2S 0.08063 -0.16947 -0.09230 -0.00825 -0.00558 177 2PX -0.01572 -0.07264 0.00400 -0.00804 0.01591 178 2PY 0.16042 -0.18198 -0.28473 -0.08663 0.04965 179 2PZ -0.04328 -0.03384 0.05230 -0.04919 -0.06447 180 3S -0.26711 0.62430 0.39587 0.15594 -0.27018 181 3PX 0.03653 0.03206 -0.30853 0.04053 -0.14019 182 3PY -0.07420 0.20170 0.03565 0.04256 -0.05897 183 3PZ 0.05016 -0.15962 0.11009 -0.07123 0.05614 184 4XX 0.01505 -0.04568 0.02721 0.00306 -0.02929 185 4YY -0.01477 -0.00490 0.00372 0.00238 0.00241 186 4ZZ 0.01624 -0.05294 -0.02125 -0.01110 0.00321 187 4XY 0.00090 0.00524 -0.06191 0.00510 -0.01652 188 4XZ 0.02746 -0.04376 -0.04623 -0.00014 0.02622 189 4YZ 0.00169 -0.00882 0.01959 0.00624 -0.00076 76 77 78 79 80 V V V V V Eigenvalues -- 0.58249 0.58292 0.60597 0.62645 0.64669 1 1 C 1S 0.01686 0.01953 -0.01706 -0.00680 -0.02229 2 2S 0.28932 0.06262 -0.03843 -0.11549 -0.01591 3 2PX -0.14833 -0.41144 -0.01955 -0.05563 0.07510 4 2PY -0.17479 0.31966 0.18699 -0.12282 -0.33188 5 2PZ 0.13707 0.13359 0.03317 -0.06754 -0.14276 6 3S -0.15539 -0.37904 -0.12936 0.36481 -0.14397 7 3PX 0.43058 1.05601 0.00363 -0.00439 -0.25019 8 3PY 0.46893 -0.05932 -0.39710 0.31313 0.76176 9 3PZ -0.24850 -0.11451 0.04070 -0.04624 0.13364 10 4XX 0.01804 -0.02997 -0.01018 0.01020 0.04524 11 4YY 0.04794 0.05393 -0.02621 0.00997 -0.06453 12 4ZZ -0.02142 -0.02961 -0.00096 -0.03993 0.00356 13 4XY 0.03363 -0.00043 0.00221 -0.00515 0.00136 14 4XZ -0.02819 0.00415 0.00236 0.01020 0.00388 15 4YZ -0.02351 -0.01300 0.00916 0.05940 0.00985 16 2 C 1S 0.00900 -0.00918 0.02908 0.02170 -0.02628 17 2S 0.08480 0.05833 -0.18625 0.03479 0.02392 18 2PX -0.02479 -0.31471 0.00976 0.32424 -0.16983 19 2PY -0.08319 -0.13312 0.06476 -0.14504 -0.05268 20 2PZ 0.07037 0.07185 -0.13891 0.12547 0.36221 21 3S -0.15947 0.29868 0.35859 -0.46956 -0.01190 22 3PX 0.07169 0.28655 -0.07171 -0.31019 0.15389 23 3PY 0.26352 -0.03359 -0.04299 0.97363 0.04434 24 3PZ -0.24673 0.53694 -0.00880 -0.40609 -0.12399 25 4XX -0.00087 -0.00091 0.00582 0.01252 0.01638 26 4YY 0.00416 0.01019 -0.03164 -0.02122 -0.03422 27 4ZZ 0.01261 -0.00545 0.03949 0.02512 -0.01696 28 4XY -0.02303 0.02038 0.02106 -0.01566 0.01089 29 4XZ -0.01232 0.00566 -0.05174 0.02293 0.04421 30 4YZ 0.00241 0.01001 -0.01167 -0.02276 0.01009 31 3 C 1S 0.00882 0.00944 0.02908 0.02169 0.02630 32 2S 0.08602 -0.05650 -0.18627 0.03485 -0.02389 33 2PX -0.03167 0.31424 0.00972 0.32410 0.16999 34 2PY 0.08599 -0.13140 -0.06474 0.14513 -0.05247 35 2PZ 0.07194 -0.07023 -0.13895 0.12600 -0.36227 36 3S -0.15327 -0.30219 0.35853 -0.46918 0.01145 37 3PX 0.07808 -0.28496 -0.07157 -0.30973 -0.15392 38 3PY -0.26281 -0.03931 0.04295 -0.97339 0.04356 39 3PZ -0.23569 -0.54258 -0.00875 -0.40673 0.12394 40 4XX -0.00090 0.00084 0.00583 0.01250 -0.01638 41 4YY 0.00440 -0.01000 -0.03166 -0.02123 0.03420 42 4ZZ 0.01249 0.00574 0.03950 0.02514 0.01700 43 4XY 0.02259 0.02093 -0.02104 0.01568 0.01089 44 4XZ -0.01220 -0.00597 -0.05174 0.02295 -0.04418 45 4YZ -0.00264 0.00998 0.01163 0.02273 0.01011 46 4 C 1S 0.01731 -0.01915 -0.01707 -0.00679 0.02229 47 2S 0.29067 -0.05625 -0.03851 -0.11537 0.01571 48 2PX -0.15722 0.40824 -0.01948 -0.05587 -0.07505 49 2PY 0.16761 0.32347 -0.18693 0.12295 -0.33176 50 2PZ 0.14006 -0.13064 0.03309 -0.06754 0.14262 51 3S -0.16420 0.37544 -0.12897 0.36387 0.14460 52 3PX 0.45360 -1.04654 0.00331 -0.00370 0.25004 53 3PY -0.46775 -0.06952 0.39709 -0.31383 0.76138 54 3PZ -0.25136 0.10929 0.04113 -0.04662 -0.13342 55 4XX 0.01738 0.03034 -0.01017 0.01022 -0.04522 56 4YY 0.04913 -0.05285 -0.02622 0.00997 0.06452 57 4ZZ -0.02205 0.02916 -0.00096 -0.03995 -0.00360 58 4XY -0.03361 -0.00114 -0.00221 0.00514 0.00138 59 4XZ -0.02811 -0.00477 0.00235 0.01022 -0.00387 60 4YZ 0.02381 -0.01249 -0.00916 -0.05939 0.00981 61 5 H 1S 0.07874 0.11372 -0.04667 -0.30007 -0.19586 62 2S -0.34469 -0.08809 0.19249 -0.04763 -0.13944 63 6 H 1S 0.08128 -0.11184 -0.04669 -0.30010 0.19559 64 2S -0.34681 0.08070 0.19264 -0.04795 0.13938 65 7 C 1S 0.00541 0.03426 -0.03173 -0.01270 0.05544 66 2S 0.12978 -0.03279 -0.25535 -0.05679 -0.18086 67 2PX -0.27626 -0.22664 -0.28201 0.07748 -0.04379 68 2PY -0.05191 -0.00531 0.17030 0.15589 0.20110 69 2PZ -0.11069 -0.03301 -0.37521 -0.06265 0.11229 70 3S 0.08896 -0.45997 0.36783 0.53626 0.25888 71 3PX 0.24684 0.02485 0.26718 0.01755 -0.05751 72 3PY 0.07869 -0.24407 -0.10800 -0.23180 -0.45538 73 3PZ -0.01999 0.70356 0.43463 -0.23776 0.19054 74 4XX -0.00705 -0.01976 0.00895 0.02720 -0.03742 75 4YY 0.02006 0.00687 -0.04865 -0.03033 0.04944 76 4ZZ 0.01886 0.03045 -0.06213 -0.00618 0.02544 77 4XY 0.00818 -0.00548 0.03206 0.00825 0.00422 78 4XZ -0.02573 0.00197 0.07268 -0.02847 -0.02728 79 4YZ -0.00019 -0.00214 0.00733 -0.02142 -0.01833 80 8 H 1S 0.05309 0.07951 -0.31626 -0.09204 0.17398 81 2S 0.01890 -0.21862 -0.00293 0.11513 -0.10983 82 9 C 1S 0.00615 -0.03416 -0.03174 -0.01263 -0.05546 83 2S 0.12908 0.03560 -0.25536 -0.05690 0.18074 84 2PX -0.28114 0.22078 -0.28202 0.07768 0.04383 85 2PY 0.05189 -0.00454 -0.17023 -0.15624 0.20097 86 2PZ -0.11146 0.03053 -0.37527 -0.06259 -0.11232 87 3S 0.07936 0.46196 0.36790 0.53629 -0.25841 88 3PX 0.24753 -0.01950 0.26719 0.01715 0.05755 89 3PY -0.07350 -0.24505 0.10791 0.23236 -0.45507 90 3PZ -0.00518 -0.70404 0.43464 -0.23741 -0.19081 91 4XX -0.00747 0.01962 0.00898 0.02716 0.03746 92 4YY 0.02021 -0.00648 -0.04868 -0.03025 -0.04947 93 4ZZ 0.01952 -0.03003 -0.06214 -0.00615 -0.02548 94 4XY -0.00806 -0.00561 -0.03206 -0.00823 0.00424 95 4XZ -0.02569 -0.00256 0.07268 -0.02852 0.02727 96 4YZ 0.00023 -0.00218 -0.00730 0.02142 -0.01833 97 10 H 1S 0.05481 -0.07815 -0.31628 -0.09179 -0.17410 98 2S 0.01432 0.21894 -0.00294 0.11498 0.10987 99 11 H 1S 0.04946 0.01860 -0.06017 -0.04098 0.15377 100 2S -0.08859 -0.05371 0.08312 -0.42039 -0.05221 101 12 H 1S 0.04981 -0.01704 -0.06015 -0.04095 -0.15380 102 2S -0.08965 0.05152 0.08313 -0.42053 0.05189 103 13 C 1S -0.00593 0.00311 -0.01173 -0.00305 0.02001 104 2S 0.00962 -0.03712 0.07002 -0.06122 -0.05915 105 2PX -0.01064 -0.09717 -0.13850 0.11849 -0.17752 106 2PY -0.27848 -0.03066 -0.09685 -0.27430 -0.27676 107 2PZ -0.03365 0.05725 0.14588 -0.15851 0.13684 108 3S -0.24954 0.11565 -0.03658 -0.09690 0.38064 109 3PX 0.01811 0.28245 0.27174 -0.31595 0.48806 110 3PY 0.49551 0.34948 0.07039 0.64268 0.56055 111 3PZ 0.10059 -0.11521 -0.24104 0.47764 -0.39429 112 4XX 0.01886 -0.01534 0.00730 0.02497 0.00748 113 4YY -0.05397 0.00733 0.01429 -0.06544 0.03101 114 4ZZ 0.01851 0.00060 -0.01551 0.01608 -0.01498 115 4XY 0.01103 0.00937 0.01495 0.03492 0.00995 116 4XZ 0.01961 -0.01824 -0.00465 0.02935 -0.03331 117 4YZ -0.00120 -0.00668 -0.01440 -0.03398 -0.00651 118 14 H 1S 0.04377 -0.01007 -0.09633 0.10368 0.02491 119 2S -0.00731 0.09269 -0.08767 0.14009 -0.04370 120 15 H 1S 0.05017 -0.00854 -0.15018 0.03696 -0.02388 121 2S 0.05521 0.08897 -0.01947 0.23071 0.03231 122 16 C 1S -0.00585 -0.00325 -0.01172 -0.00303 -0.02001 123 2S 0.00873 0.03738 0.07003 -0.06142 0.05909 124 2PX -0.01270 0.09664 -0.13854 0.11850 0.17775 125 2PY 0.27921 -0.02408 0.09675 0.27475 -0.27648 126 2PZ -0.03232 -0.05793 0.14593 -0.15834 -0.13702 127 3S -0.24670 -0.12152 -0.03666 -0.09600 -0.38075 128 3PX 0.02406 -0.28174 0.27193 -0.31601 -0.48865 129 3PY -0.50294 0.33779 -0.07009 -0.64371 0.55982 130 3PZ 0.09790 0.11759 -0.24101 0.47744 0.39475 131 4XX 0.01851 0.01575 0.00731 0.02496 -0.00747 132 4YY -0.05379 -0.00857 0.01427 -0.06543 -0.03105 133 4ZZ 0.01853 -0.00016 -0.01550 0.01611 0.01500 134 4XY -0.01122 0.00916 -0.01495 -0.03494 0.00993 135 4XZ 0.01920 0.01869 -0.00465 0.02931 0.03334 136 4YZ 0.00132 -0.00669 0.01441 0.03396 -0.00648 137 17 H 1S 0.04353 0.01113 -0.09632 0.10366 -0.02473 138 2S -0.00525 -0.09289 -0.08777 0.14021 0.04385 139 18 H 1S 0.04999 0.00978 -0.15021 0.03705 0.02386 140 2S 0.05708 -0.08763 -0.01945 0.23095 -0.03208 141 19 C 1S 0.01338 0.00015 -0.00394 -0.00911 0.00000 142 2S -0.13391 -0.00142 0.01477 0.00608 -0.00002 143 2PX -0.31956 -0.00347 0.04696 0.11425 0.00003 144 2PY 0.00319 -0.28182 -0.00002 0.00003 0.00404 145 2PZ 0.28018 0.00297 -0.03452 -0.08447 0.00000 146 3S 0.20413 0.00212 0.07411 0.04472 0.00007 147 3PX 1.22977 0.01332 -0.08592 -0.44151 -0.00018 148 3PY -0.00519 0.46351 0.00004 -0.00011 -0.04094 149 3PZ -0.95400 -0.01016 0.09775 0.31149 0.00006 150 4XX -0.02724 -0.00029 -0.00285 0.01224 0.00001 151 4YY 0.03109 0.00033 0.00298 0.02451 0.00002 152 4ZZ 0.03338 0.00037 -0.00042 -0.05073 -0.00002 153 4XY -0.00003 0.00163 0.00000 0.00000 0.00914 154 4XZ 0.03160 0.00034 -0.00663 -0.01389 -0.00001 155 4YZ -0.00022 0.02010 0.00000 0.00000 0.00020 156 20 H 1S 0.23751 0.00260 -0.02165 -0.21994 -0.00010 157 2S 0.56458 0.00605 -0.08106 -0.10695 -0.00003 158 21 H 1S 0.20345 0.00223 -0.03743 -0.10413 -0.00008 159 2S 0.10957 0.00123 0.00857 -0.05195 -0.00004 160 22 O 1S -0.00070 -0.00089 0.00392 0.00281 0.00559 161 2S 0.14373 0.07680 -0.02418 -0.12858 -0.01194 162 2PX -0.02875 -0.06712 -0.01763 -0.02362 0.08604 163 2PY -0.05438 0.03307 0.03975 -0.12469 -0.05814 164 2PZ 0.11841 0.08494 0.00201 -0.03882 0.05788 165 3S -0.41952 0.11714 0.05904 0.22947 -0.23289 166 3PX 0.02743 0.06926 0.02950 0.00894 -0.13492 167 3PY 0.09458 -0.04807 0.06800 -0.04121 0.00775 168 3PZ -0.04417 -0.16759 -0.01206 0.04078 0.02855 169 4XX 0.04391 0.04181 0.00667 -0.04045 -0.03517 170 4YY 0.01067 0.01313 -0.00891 -0.03627 0.01871 171 4ZZ 0.05674 0.04148 -0.00433 -0.04198 0.00241 172 4XY -0.02317 -0.03616 -0.00070 0.02322 0.00375 173 4XZ -0.02154 -0.05886 -0.01145 0.00162 0.02440 174 4YZ 0.01645 0.02173 0.00409 -0.00721 -0.00299 175 23 O 1S -0.00072 0.00087 0.00393 0.00281 -0.00559 176 2S 0.14543 -0.07361 -0.02415 -0.12857 0.01185 177 2PX -0.03020 0.06649 -0.01760 -0.02361 -0.08602 178 2PY 0.05369 0.03422 -0.03973 0.12466 -0.05796 179 2PZ 0.12028 -0.08238 0.00200 -0.03876 -0.05790 180 3S -0.41692 -0.12623 0.05874 0.22973 0.23283 181 3PX 0.02903 -0.06863 0.02938 0.00903 0.13485 182 3PY -0.09348 -0.05008 -0.06804 0.04130 0.00769 183 3PZ -0.04789 0.16654 -0.01201 0.04068 -0.02846 184 4XX 0.04481 -0.04084 0.00667 -0.04045 0.03513 185 4YY 0.01096 -0.01288 -0.00890 -0.03626 -0.01874 186 4ZZ 0.05765 -0.04025 -0.00432 -0.04196 -0.00243 187 4XY 0.02398 -0.03566 0.00069 -0.02320 0.00373 188 4XZ -0.02282 0.05839 -0.01144 0.00160 -0.02439 189 4YZ -0.01693 0.02139 -0.00408 0.00720 -0.00298 81 82 83 84 85 V V V V V Eigenvalues -- 0.65172 0.68028 0.69178 0.72548 0.73815 1 1 C 1S 0.00301 0.01235 -0.01252 -0.01722 -0.00357 2 2S 0.14484 -0.01076 0.24293 -0.17802 -0.30957 3 2PX -0.25107 -0.24587 -0.00230 0.08628 0.33621 4 2PY -0.09198 0.03592 0.19382 -0.05992 0.35316 5 2PZ 0.00406 -0.02736 0.30355 0.10737 0.10844 6 3S -0.82812 -0.15695 -0.58309 0.73225 1.81415 7 3PX 0.69236 0.66928 0.20363 -0.10456 -0.96947 8 3PY 0.46518 -0.11406 -0.42045 0.34519 -1.05970 9 3PZ -0.46820 -0.05572 -0.52428 0.00380 0.36058 10 4XX 0.01584 -0.02128 -0.02832 0.00628 -0.02780 11 4YY -0.01913 0.00452 0.00310 -0.01201 0.05514 12 4ZZ 0.00199 0.00773 0.03119 -0.02418 -0.01517 13 4XY 0.00551 0.00002 0.01237 -0.04182 -0.01510 14 4XZ 0.01721 0.01095 0.01007 -0.00442 -0.00244 15 4YZ 0.00196 -0.00790 0.01282 0.01985 0.00179 16 2 C 1S -0.01398 -0.00843 -0.01427 0.00264 -0.00060 17 2S 0.21854 0.01767 0.19791 -0.20495 -0.02631 18 2PX 0.26826 -0.02131 -0.00016 -0.60118 -0.31987 19 2PY -0.18285 0.00725 -0.30010 -0.00467 -0.13133 20 2PZ 0.06297 -0.03474 -0.04315 0.05545 -0.20315 21 3S -0.74023 -0.24410 -0.42970 0.65713 -0.46559 22 3PX -0.39134 0.13857 -0.38503 1.28374 0.57697 23 3PY 0.61114 0.01771 0.67436 0.02736 0.44536 24 3PZ 0.24681 0.38536 -0.09363 -0.44612 -0.10206 25 4XX 0.00163 0.01038 0.01114 0.01103 -0.01415 26 4YY -0.01559 -0.00527 -0.03446 -0.03788 0.00750 27 4ZZ 0.01441 -0.00479 0.01712 0.00590 -0.01535 28 4XY -0.00391 -0.02115 -0.01550 0.00185 0.02188 29 4XZ 0.03871 0.02206 -0.00298 -0.00528 0.01399 30 4YZ -0.01260 0.02804 -0.00588 0.01375 -0.01519 31 3 C 1S 0.01397 0.00841 -0.01429 0.00263 0.00058 32 2S -0.21849 -0.01732 0.19796 -0.20501 0.02570 33 2PX -0.26826 0.02131 -0.00019 -0.60168 0.31919 34 2PY -0.18283 0.00775 0.29996 0.00473 -0.13197 35 2PZ -0.06309 0.03476 -0.04337 0.05520 0.20396 36 3S 0.74017 0.24325 -0.43032 0.65625 0.46736 37 3PX 0.39117 -0.13911 -0.38465 1.28443 -0.57538 38 3PY 0.61125 0.01650 -0.67409 -0.02772 0.44723 39 3PZ -0.24636 -0.38577 -0.09312 -0.44635 0.10035 40 4XX -0.00163 -0.01035 0.01113 0.01100 0.01417 41 4YY 0.01558 0.00519 -0.03446 -0.03788 -0.00752 42 4ZZ -0.01442 0.00483 0.01712 0.00586 0.01527 43 4XY -0.00391 -0.02112 0.01556 -0.00186 0.02190 44 4XZ -0.03870 -0.02207 -0.00295 -0.00524 -0.01396 45 4YZ -0.01260 0.02805 0.00584 -0.01374 -0.01528 46 4 C 1S -0.00301 -0.01237 -0.01251 -0.01721 0.00354 47 2S -0.14495 0.01103 0.24288 -0.17838 0.30945 48 2PX 0.25115 0.24596 -0.00248 0.08670 -0.33629 49 2PY -0.09197 0.03573 -0.19390 0.05954 0.35317 50 2PZ -0.00407 0.02782 0.30363 0.10763 -0.10825 51 3S 0.82839 0.15654 -0.58342 0.73403 -1.81367 52 3PX -0.69244 -0.66911 0.20425 -0.10555 0.96923 53 3PY 0.46506 -0.11377 0.42035 -0.34424 -1.05997 54 3PZ 0.46832 0.05490 -0.52465 0.00366 -0.36098 55 4XX -0.01584 0.02124 -0.02837 0.00623 0.02787 56 4YY 0.01912 -0.00450 0.00310 -0.01195 -0.05515 57 4ZZ -0.00199 -0.00770 0.03120 -0.02418 0.01511 58 4XY 0.00553 0.00004 -0.01237 0.04184 -0.01498 59 4XZ -0.01721 -0.01092 0.01009 -0.00442 0.00253 60 4YZ 0.00195 -0.00795 -0.01281 -0.01984 0.00163 61 5 H 1S -0.03779 0.14238 -0.09277 -0.15543 0.00440 62 2S -0.30782 -0.04322 0.05784 -0.10475 0.30479 63 6 H 1S 0.03771 -0.14272 -0.09257 -0.15534 -0.00525 64 2S 0.30783 0.04324 0.05759 -0.10474 -0.30424 65 7 C 1S 0.02707 -0.01105 -0.00306 0.00260 0.01283 66 2S -0.03196 -0.07458 0.11112 0.06395 -0.01153 67 2PX 0.20964 0.42528 0.03897 0.10098 0.28282 68 2PY 0.11676 -0.02753 -0.03267 -0.01855 0.22112 69 2PZ 0.17576 0.32687 0.09932 0.03102 0.05329 70 3S 0.27774 0.34007 0.06825 0.21032 0.31288 71 3PX -0.34107 -0.67905 0.04669 -0.30878 -0.49905 72 3PY -0.37555 -0.37670 -0.06217 0.11399 -0.00504 73 3PZ -0.24942 -0.65740 -0.30837 -0.15514 -0.61336 74 4XX -0.00580 0.00643 -0.00541 -0.00328 -0.00991 75 4YY 0.02393 0.00065 0.01212 0.01483 0.02905 76 4ZZ 0.01606 -0.01298 0.00243 0.00505 0.00718 77 4XY 0.00470 0.00628 -0.00836 -0.00299 -0.00716 78 4XZ -0.04812 -0.00094 -0.02597 -0.00397 -0.00671 79 4YZ 0.00860 -0.00428 -0.05508 -0.02042 0.01718 80 8 H 1S 0.12500 -0.04829 -0.07853 0.01067 0.11911 81 2S -0.07857 0.20204 0.22946 0.01103 0.02298 82 9 C 1S -0.02707 0.01105 -0.00310 0.00263 -0.01278 83 2S 0.03195 0.07481 0.11111 0.06387 0.01142 84 2PX -0.20962 -0.42528 0.03973 0.10148 -0.28330 85 2PY 0.11677 -0.02751 0.03274 0.01824 0.22148 86 2PZ -0.17569 -0.32675 0.09985 0.03122 -0.05305 87 3S -0.27788 -0.33981 0.06839 0.21108 -0.31230 88 3PX 0.34106 0.67932 0.04550 -0.30954 0.49923 89 3PY -0.37550 -0.37658 0.06247 -0.11388 -0.00614 90 3PZ 0.24937 0.65673 -0.30976 -0.15637 0.61340 91 4XX 0.00580 -0.00644 -0.00538 -0.00331 0.00984 92 4YY -0.02393 -0.00063 0.01208 0.01487 -0.02899 93 4ZZ -0.01606 0.01300 0.00241 0.00507 -0.00714 94 4XY 0.00470 0.00629 0.00836 0.00300 -0.00715 95 4XZ 0.04812 0.00088 -0.02598 -0.00399 0.00668 96 4YZ 0.00862 -0.00419 0.05507 0.02040 0.01717 97 10 H 1S -0.12503 0.04823 -0.07867 0.01087 -0.11868 98 2S 0.07854 -0.20168 0.22992 0.01116 -0.02343 99 11 H 1S 0.00795 0.11798 -0.09508 -0.08242 -0.11918 100 2S 0.08409 -0.02852 -0.18086 0.03259 0.15604 101 12 H 1S -0.00802 -0.11814 -0.09493 -0.08253 0.11899 102 2S -0.08408 0.02816 -0.18106 0.03285 -0.15512 103 13 C 1S -0.03343 0.01268 -0.00233 -0.02057 -0.00228 104 2S 0.36315 -0.14244 0.06164 0.07656 0.02991 105 2PX -0.18180 0.05326 -0.11963 -0.02732 -0.17442 106 2PY 0.43144 -0.38021 0.03971 -0.27255 0.05955 107 2PZ 0.18937 -0.00910 -0.21921 0.14502 0.11657 108 3S -1.35441 0.49375 0.19816 -0.88295 -0.04591 109 3PX 0.73034 -0.17918 0.18250 0.18385 0.57306 110 3PY -1.10568 1.17795 -0.02664 0.60419 -0.56058 111 3PZ -0.70768 0.22669 0.55594 -0.47737 -0.49031 112 4XX 0.00855 -0.02161 -0.02303 -0.02160 0.01859 113 4YY -0.03529 0.03474 0.01658 -0.01568 -0.00759 114 4ZZ 0.01896 -0.01537 0.02917 0.00283 -0.01240 115 4XY -0.00597 0.00593 0.08188 -0.00066 -0.00122 116 4XZ 0.00445 0.02043 -0.01862 0.04492 -0.02131 117 4YZ 0.00851 0.00061 0.01214 0.02206 -0.00447 118 14 H 1S -0.16699 0.09426 -0.26518 -0.14317 -0.00013 119 2S -0.29320 0.23805 0.07176 0.08471 -0.29309 120 15 H 1S -0.08931 0.09942 0.11466 -0.01196 -0.17257 121 2S -0.27916 0.27613 0.11270 -0.12602 -0.24135 122 16 C 1S 0.03344 -0.01269 -0.00232 -0.02057 0.00223 123 2S -0.36319 0.14249 0.06145 0.07662 -0.02999 124 2PX 0.18190 -0.05333 -0.11948 -0.02771 0.17393 125 2PY 0.43147 -0.38020 -0.03910 0.27248 0.05986 126 2PZ -0.18924 0.00858 -0.21915 0.14533 -0.11616 127 3S 1.35456 -0.49361 0.19895 -0.88306 0.04491 128 3PX -0.73054 0.17920 0.18190 0.18505 -0.57134 129 3PY -1.10595 1.17786 0.02470 -0.60344 -0.56098 130 3PZ 0.70721 -0.22527 0.55631 -0.47840 0.48854 131 4XX -0.00854 0.02159 -0.02302 -0.02158 -0.01870 132 4YY 0.03529 -0.03474 0.01662 -0.01566 0.00761 133 4ZZ -0.01896 0.01541 0.02912 0.00280 0.01238 134 4XY -0.00597 0.00581 -0.08188 0.00065 -0.00113 135 4XZ -0.00445 -0.02044 -0.01861 0.04489 0.02133 136 4YZ 0.00856 0.00057 -0.01216 -0.02206 -0.00461 137 17 H 1S 0.16706 -0.09463 -0.26499 -0.14311 -0.00027 138 2S 0.29324 -0.23786 0.07209 0.08428 0.29249 139 18 H 1S 0.08924 -0.09921 0.11475 -0.01222 0.17241 140 2S 0.27922 -0.27591 0.11314 -0.12635 0.24046 141 19 C 1S 0.00000 -0.00001 -0.00618 -0.02053 0.00000 142 2S -0.00001 0.00006 0.09207 -0.00949 0.00002 143 2PX 0.00001 -0.00003 -0.01962 -0.03796 -0.00009 144 2PY 0.01459 0.05933 -0.00004 -0.00004 0.04078 145 2PZ -0.00001 -0.00018 -0.15456 -0.04674 -0.00024 146 3S 0.00002 0.00001 -0.06227 0.10409 0.00011 147 3PX -0.00015 0.00015 0.30967 -0.03019 0.00058 148 3PY -0.01173 -0.09554 0.00010 0.00014 -0.17807 149 3PZ 0.00007 0.00057 0.41071 0.24260 0.00083 150 4XX 0.00000 0.00001 -0.00405 0.01178 0.00008 151 4YY 0.00000 0.00002 0.02020 0.00829 0.00004 152 4ZZ -0.00001 -0.00004 -0.01101 -0.04668 -0.00009 153 4XY -0.00649 -0.01355 0.00000 0.00000 0.00509 154 4XZ -0.00001 0.00004 0.05212 0.01091 0.00014 155 4YZ 0.00623 -0.00341 0.00001 0.00001 -0.00593 156 20 H 1S -0.00003 -0.00024 -0.13344 -0.27275 -0.00050 157 2S -0.00007 -0.00012 -0.03660 0.00122 0.00009 158 21 H 1S -0.00007 0.00011 0.20243 -0.11886 0.00047 159 2S -0.00001 0.00015 0.17287 0.04194 0.00005 160 22 O 1S -0.00306 -0.00532 -0.00254 0.01048 0.00592 161 2S -0.08958 -0.08657 -0.03177 -0.03915 0.05301 162 2PX -0.07767 -0.11966 -0.13642 0.13293 0.06778 163 2PY 0.03025 0.05701 0.09918 -0.07875 -0.01615 164 2PZ -0.01281 -0.13677 -0.09665 0.01342 0.01187 165 3S 0.51418 0.46050 0.39315 -0.21357 -0.50797 166 3PX 0.13519 0.12478 0.21852 -0.22011 -0.19607 167 3PY -0.08222 -0.06052 -0.05733 0.05990 0.10759 168 3PZ -0.06450 0.00461 -0.05049 0.05631 0.12978 169 4XX -0.01617 -0.00964 0.03326 -0.01997 0.01822 170 4YY -0.02508 -0.03832 -0.02541 -0.01237 -0.00104 171 4ZZ -0.01865 -0.02238 -0.01074 0.00367 0.02307 172 4XY -0.00928 -0.00120 -0.00982 0.00297 0.02224 173 4XZ -0.01856 -0.00573 -0.04167 -0.00045 0.02488 174 4YZ 0.02210 0.01683 0.00349 -0.02436 -0.04005 175 23 O 1S 0.00306 0.00532 -0.00255 0.01048 -0.00589 176 2S 0.08952 0.08643 -0.03195 -0.03917 -0.05292 177 2PX 0.07770 0.11951 -0.13661 0.13296 -0.06777 178 2PY 0.03031 0.05694 -0.09923 0.07876 -0.01592 179 2PZ 0.01279 0.13660 -0.09686 0.01335 -0.01203 180 3S -0.51413 -0.45987 0.39388 -0.21385 0.50730 181 3PX -0.13523 -0.12454 0.21872 -0.22027 0.19581 182 3PY -0.08223 -0.06042 0.05743 -0.05998 0.10728 183 3PZ 0.06455 -0.00468 -0.05042 0.05652 -0.12983 184 4XX 0.01615 0.00966 0.03323 -0.01995 -0.01823 185 4YY 0.02506 0.03825 -0.02548 -0.01240 0.00103 186 4ZZ 0.01863 0.02235 -0.01079 0.00367 -0.02296 187 4XY -0.00929 -0.00119 0.00983 -0.00299 0.02224 188 4XZ 0.01858 0.00568 -0.04167 -0.00040 -0.02495 189 4YZ 0.02211 0.01685 -0.00350 0.02440 -0.03995 86 87 88 89 90 V V V V V Eigenvalues -- 0.74710 0.76305 0.80486 0.81302 0.82474 1 1 C 1S 0.00482 -0.00630 -0.00772 0.00233 -0.02180 2 2S -0.13232 0.14626 0.06509 0.03747 0.01820 3 2PX 0.01117 0.16331 -0.14941 0.09582 0.02930 4 2PY 0.02994 -0.09276 -0.45783 0.11448 -0.01708 5 2PZ -0.02759 0.20281 0.16799 -0.02393 -0.01182 6 3S 0.12872 0.23676 -1.02539 -0.13315 0.06207 7 3PX 0.12324 -0.10827 0.61642 -0.23557 -0.04017 8 3PY -0.12561 0.32790 1.70500 -0.30884 0.11649 9 3PZ 0.06560 -0.18876 -0.36374 0.14865 -0.05687 10 4XX -0.01213 -0.02362 0.01205 0.02511 -0.04624 11 4YY -0.02129 0.03127 -0.07975 -0.01737 0.01783 12 4ZZ 0.01804 0.00368 0.02497 0.02676 -0.01477 13 4XY 0.07011 -0.03954 0.00313 -0.00068 -0.00225 14 4XZ -0.02711 -0.02693 -0.01694 -0.05695 0.05354 15 4YZ -0.05114 -0.01242 -0.01775 -0.02225 0.02975 16 2 C 1S 0.01330 0.00256 0.01209 -0.01072 -0.00455 17 2S 0.02113 0.13451 -0.15446 0.27161 -0.12688 18 2PX -0.05442 -0.03453 -0.34002 0.02899 -0.08316 19 2PY -0.28892 -0.10269 0.08666 -0.12306 0.03061 20 2PZ -0.05087 -0.55755 -0.16220 0.18865 -0.06288 21 3S -0.25882 0.13592 0.58097 -0.73539 0.49441 22 3PX 0.13959 -0.12671 1.21186 -0.01518 0.14547 23 3PY 1.04336 -0.01009 -0.02330 0.13494 -0.11006 24 3PZ -0.15740 1.26022 -0.06891 -0.78525 0.23299 25 4XX 0.01094 -0.03179 0.02417 -0.00886 0.00132 26 4YY -0.03192 0.02718 -0.03336 0.01845 -0.01717 27 4ZZ 0.01937 0.03466 0.01520 -0.00202 0.00396 28 4XY 0.00149 0.00035 -0.01275 -0.00433 0.00288 29 4XZ -0.00288 -0.00950 -0.01782 -0.00126 0.00679 30 4YZ -0.00556 -0.04402 0.00464 0.01691 -0.00799 31 3 C 1S 0.01330 0.00256 -0.01210 -0.01070 -0.00455 32 2S 0.02119 0.13462 0.15485 0.27159 -0.12686 33 2PX -0.05390 -0.03435 0.34001 0.02887 -0.08315 34 2PY 0.28861 0.10275 0.08674 0.12300 -0.03058 35 2PZ -0.05033 -0.55726 0.16220 0.18836 -0.06275 36 3S -0.25761 0.13572 -0.58187 -0.73623 0.49435 37 3PX 0.13877 -0.12712 -1.21161 -0.01494 0.14548 38 3PY -1.04220 0.00966 -0.02336 -0.13545 0.10986 39 3PZ -0.15794 1.26016 0.06865 -0.78498 0.23253 40 4XX 0.01098 -0.03176 -0.02419 -0.00882 0.00132 41 4YY -0.03195 0.02713 0.03337 0.01841 -0.01718 42 4ZZ 0.01942 0.03469 -0.01516 -0.00202 0.00396 43 4XY -0.00143 -0.00034 -0.01275 0.00436 -0.00288 44 4XZ -0.00291 -0.00951 0.01783 -0.00125 0.00677 45 4YZ 0.00552 0.04399 0.00465 -0.01691 0.00797 46 4 C 1S 0.00483 -0.00630 0.00772 0.00233 -0.02181 47 2S -0.13159 0.14682 -0.06512 0.03761 0.01824 48 2PX 0.01044 0.16283 0.14956 0.09566 0.02929 49 2PY -0.02913 0.09349 -0.45789 -0.11393 0.01691 50 2PZ -0.02780 0.20277 -0.16800 -0.02368 -0.01201 51 3S 0.12453 0.23345 1.02568 -0.13444 0.06247 52 3PX 0.12531 -0.10669 -0.61664 -0.23481 -0.04035 53 3PY 0.12311 -0.33020 1.70506 0.30696 -0.11569 54 3PZ 0.06480 -0.18968 0.36426 0.14791 -0.05621 55 4XX -0.01207 -0.02357 -0.01201 0.02511 -0.04624 56 4YY -0.02143 0.03114 0.07973 -0.01747 0.01787 57 4ZZ 0.01809 0.00373 -0.02496 0.02682 -0.01479 58 4XY -0.07015 0.03953 0.00316 0.00067 0.00225 59 4XZ -0.02712 -0.02693 0.01688 -0.05698 0.05354 60 4YZ 0.05114 0.01244 -0.01768 0.02227 -0.02975 61 5 H 1S 0.30464 0.03168 0.16001 0.11606 -0.23262 62 2S -0.30857 -0.22522 -0.76538 0.03765 0.12766 63 6 H 1S 0.30469 0.03170 -0.15985 0.11636 -0.23271 64 2S -0.30930 -0.22607 0.76531 0.03658 0.12828 65 7 C 1S -0.01221 -0.02002 -0.02025 0.01433 0.00355 66 2S 0.02241 0.21873 0.05087 -0.07761 -0.04122 67 2PX 0.22149 0.07117 0.06540 -0.17870 0.09741 68 2PY 0.11402 0.16105 0.17415 -0.23626 -0.00294 69 2PZ 0.05030 -0.20231 0.02546 -0.05913 -0.06325 70 3S 0.27138 -0.95319 0.57536 0.97393 -0.19783 71 3PX -0.17065 -0.23210 -0.28353 0.25665 -0.19313 72 3PY -0.25416 -0.45430 -0.64278 0.65114 -0.08953 73 3PZ -0.39503 0.45509 -0.66267 -0.05395 0.20514 74 4XX 0.02254 0.02451 0.00097 -0.04550 0.00858 75 4YY -0.01612 -0.00380 0.02836 0.01698 -0.00643 76 4ZZ -0.00169 -0.02142 -0.02642 0.02662 -0.00918 77 4XY 0.00060 -0.02102 -0.00256 0.02250 -0.01102 78 4XZ 0.00214 -0.00217 0.01638 -0.00747 -0.01046 79 4YZ -0.05008 0.05561 -0.00009 -0.02725 0.02498 80 8 H 1S -0.15948 -0.03607 -0.01146 0.02833 0.08467 81 2S 0.32052 -0.11193 0.43468 -0.21058 -0.17866 82 9 C 1S -0.01223 -0.02004 0.02024 0.01429 0.00356 83 2S 0.02237 0.21868 -0.05083 -0.07746 -0.04130 84 2PX 0.22082 0.07094 -0.06556 -0.17883 0.09734 85 2PY -0.11365 -0.16073 0.17433 0.23590 0.00297 86 2PZ 0.05006 -0.20231 -0.02551 -0.05882 -0.06321 87 3S 0.27097 -0.95280 -0.57473 0.97504 -0.19746 88 3PX -0.16952 -0.23168 0.28378 0.25732 -0.19295 89 3PY 0.25410 0.45426 -0.64353 -0.64953 0.08933 90 3PZ -0.39343 0.45528 0.66265 -0.05601 0.20506 91 4XX 0.02255 0.02450 -0.00100 -0.04547 0.00856 92 4YY -0.01618 -0.00379 -0.02833 0.01701 -0.00641 93 4ZZ -0.00169 -0.02143 0.02641 0.02659 -0.00917 94 4XY -0.00060 0.02102 -0.00260 -0.02251 0.01102 95 4XZ 0.00214 -0.00215 -0.01637 -0.00748 -0.01045 96 4YZ 0.05012 -0.05558 -0.00007 0.02725 -0.02497 97 10 H 1S -0.15973 -0.03617 0.01128 0.02823 0.08465 98 2S 0.32033 -0.11181 -0.43483 -0.20922 -0.17865 99 11 H 1S -0.03190 0.13865 0.02178 0.04551 -0.05992 100 2S -0.43263 -0.05358 -0.10135 0.00557 0.03183 101 12 H 1S -0.03166 0.13887 -0.02176 0.04555 -0.05992 102 2S -0.43307 -0.05362 0.10166 0.00572 0.03189 103 13 C 1S -0.00492 0.02119 0.00063 0.00547 -0.00248 104 2S 0.06885 0.08087 0.01310 0.05596 0.04210 105 2PX 0.04974 0.18915 -0.01354 0.01736 -0.02772 106 2PY -0.14837 0.13644 0.22728 -0.00294 -0.03281 107 2PZ -0.05476 -0.02901 -0.38731 -0.06974 -0.03290 108 3S -0.26756 0.14605 -0.07892 -0.35924 -0.14366 109 3PX -0.21937 -0.65356 -0.22991 0.01014 0.03132 110 3PY 0.45914 -0.15060 -1.04919 0.17406 0.05973 111 3PZ 0.30505 0.14105 1.30869 0.19085 -0.01565 112 4XX 0.00635 0.02778 0.04701 0.02605 0.00364 113 4YY -0.01688 0.00220 -0.01878 -0.00963 0.00599 114 4ZZ 0.01473 0.00977 -0.02142 -0.00797 -0.00603 115 4XY 0.04704 -0.00062 -0.00241 0.00567 -0.01018 116 4XZ 0.01872 -0.00570 -0.01296 0.00610 0.01202 117 4YZ -0.02501 -0.04250 -0.01032 -0.00551 -0.01622 118 14 H 1S -0.05692 0.24704 0.19039 0.11694 0.02698 119 2S 0.20329 0.20487 -0.36138 -0.02029 -0.04381 120 15 H 1S 0.01803 0.08871 -0.17654 -0.00361 -0.05374 121 2S 0.26074 0.15196 0.54931 0.21706 0.07977 122 16 C 1S -0.00492 0.02120 -0.00061 0.00547 -0.00248 123 2S 0.06880 0.08090 -0.01303 0.05607 0.04204 124 2PX 0.05021 0.18933 0.01359 0.01738 -0.02758 125 2PY 0.14836 -0.13637 0.22711 0.00291 0.03276 126 2PZ -0.05482 -0.02912 0.38744 -0.06994 -0.03278 127 3S -0.26743 0.14572 0.07839 -0.36000 -0.14359 128 3PX -0.22108 -0.65406 0.23002 0.01007 0.03090 129 3PY -0.45984 0.15013 -1.04887 -0.17372 -0.05944 130 3PZ 0.30560 0.14121 -1.30903 0.19116 -0.01586 131 4XX 0.00634 0.02777 -0.04699 0.02611 0.00362 132 4YY -0.01691 0.00217 0.01876 -0.00964 0.00597 133 4ZZ 0.01477 0.00981 0.02143 -0.00802 -0.00600 134 4XY -0.04705 0.00062 -0.00246 -0.00566 0.01017 135 4XZ 0.01873 -0.00568 0.01295 0.00612 0.01203 136 4YZ 0.02499 0.04248 -0.01036 0.00552 0.01622 137 17 H 1S -0.05689 0.24704 -0.19030 0.11719 0.02694 138 2S 0.20399 0.20511 0.36164 -0.02054 -0.04359 139 18 H 1S 0.01831 0.08889 0.17682 -0.00385 -0.05361 140 2S 0.26102 0.15211 -0.54935 0.21745 0.07950 141 19 C 1S -0.01029 -0.01308 -0.00003 -0.03639 0.04839 142 2S -0.06044 0.09788 -0.00008 -0.29453 0.17748 143 2PX 0.10446 -0.07458 -0.00018 -0.33827 -0.11409 144 2PY 0.00002 0.00001 0.00342 0.00000 0.00005 145 2PZ 0.25451 -0.04923 -0.00017 -0.54417 -0.68809 146 3S 0.01772 -0.15516 0.00018 0.67920 -0.44926 147 3PX -0.65994 0.20927 0.00023 0.61451 0.35124 148 3PY -0.00017 -0.00009 -0.07794 -0.00002 -0.00009 149 3PZ -0.78198 0.14721 0.00050 1.32582 1.42367 150 4XX -0.05431 -0.01380 -0.00002 -0.05377 -0.04503 151 4YY -0.05374 0.03188 -0.00001 -0.02642 0.01358 152 4ZZ 0.06082 -0.01817 -0.00001 0.01008 0.11154 153 4XY 0.00002 0.00000 -0.01158 0.00001 0.00000 154 4XZ -0.11368 0.00890 -0.00003 -0.06826 -0.07693 155 4YZ -0.00003 0.00000 0.01394 -0.00001 0.00000 156 20 H 1S 0.32990 -0.14082 -0.00013 0.00701 0.76021 157 2S -0.03552 0.06889 -0.00032 -1.06645 -1.32160 158 21 H 1S -0.42966 -0.10586 -0.00032 -0.53916 -0.10224 159 2S -0.18982 0.23696 0.00046 1.03408 1.09375 160 22 O 1S -0.01074 0.00578 0.00411 0.00802 -0.00382 161 2S -0.03454 -0.02253 -0.03051 -0.18145 0.17787 162 2PX 0.04320 0.07617 0.01818 0.19289 -0.17571 163 2PY 0.16251 -0.08077 0.01316 -0.04398 0.02571 164 2PZ 0.07632 0.00932 0.00091 -0.07583 0.20052 165 3S 0.25836 -0.07842 0.13720 0.00555 -0.14739 166 3PX 0.05305 -0.11361 -0.10051 -0.26614 0.11893 167 3PY -0.19175 0.03898 -0.12396 0.23163 -0.13603 168 3PZ 0.04977 0.02487 0.02614 -0.06391 -0.31844 169 4XX -0.00696 0.00830 -0.01904 -0.04718 0.07345 170 4YY 0.02042 -0.01747 0.02965 -0.06183 0.06071 171 4ZZ -0.04611 -0.01039 -0.01718 -0.05523 0.03654 172 4XY -0.01371 0.00863 -0.03110 -0.02246 0.03532 173 4XZ 0.03089 -0.00710 -0.00348 0.03575 0.00759 174 4YZ 0.03913 -0.01443 0.01025 0.03351 0.02398 175 23 O 1S -0.01075 0.00577 -0.00410 0.00802 -0.00382 176 2S -0.03462 -0.02266 0.03037 -0.18151 0.17790 177 2PX 0.04307 0.07606 -0.01786 0.19285 -0.17571 178 2PY -0.16258 0.08076 0.01315 0.04399 -0.02575 179 2PZ 0.07626 0.00930 -0.00094 -0.07587 0.20053 180 3S 0.25939 -0.07749 -0.13732 0.00589 -0.14756 181 3PX 0.05345 -0.11330 0.10010 -0.26612 0.11889 182 3PY 0.19200 -0.03878 -0.12411 -0.23152 0.13602 183 3PZ 0.04953 0.02471 -0.02616 -0.06388 -0.31847 184 4XX -0.00698 0.00826 0.01899 -0.04719 0.07346 185 4YY 0.02045 -0.01747 -0.02970 -0.06180 0.06070 186 4ZZ -0.04616 -0.01044 0.01714 -0.05528 0.03655 187 4XY 0.01376 -0.00858 -0.03108 0.02249 -0.03533 188 4XZ 0.03083 -0.00714 0.00349 0.03575 0.00759 189 4YZ -0.03921 0.01436 0.01023 -0.03354 -0.02398 91 92 93 94 95 V V V V V Eigenvalues -- 0.83567 0.84781 0.84911 0.85911 0.86660 1 1 C 1S 0.01140 0.01846 -0.01112 -0.00750 0.00191 2 2S -0.20692 -0.10822 0.01709 -0.17963 0.03702 3 2PX 0.03439 -0.28144 -0.01791 0.14907 -0.06425 4 2PY -0.07551 -0.18025 0.09680 0.06842 -0.29329 5 2PZ 0.43099 0.18734 -0.20861 -0.07089 0.13756 6 3S -0.14346 0.27347 0.03139 0.22082 -0.57104 7 3PX 0.25672 0.44071 -0.06660 -0.38563 0.27735 8 3PY 0.86425 0.37030 -0.06264 -0.12879 0.85350 9 3PZ -1.63419 -0.45651 0.71773 0.25867 -0.42862 10 4XX -0.00626 -0.00628 0.03307 0.03809 -0.01768 11 4YY -0.02541 0.00688 0.00861 -0.02730 -0.03879 12 4ZZ -0.02270 -0.01016 -0.03387 -0.01445 0.03352 13 4XY 0.00160 0.00524 -0.01217 0.00306 0.01093 14 4XZ 0.01041 -0.01905 0.00450 0.00249 -0.01684 15 4YZ -0.00332 -0.01475 0.00890 -0.03401 -0.01822 16 2 C 1S -0.01295 0.01213 -0.00761 0.00057 0.02484 17 2S 0.06639 -0.00480 -0.06930 0.09010 -0.23058 18 2PX 0.13251 0.14634 -0.24936 0.02753 0.02279 19 2PY -0.00026 0.16910 0.24238 -0.04613 -0.23541 20 2PZ -0.00494 -0.02449 0.16192 0.01898 -0.12387 21 3S -0.32091 -0.21840 1.44370 -0.06194 0.78226 22 3PX -0.48949 -0.33156 1.39572 0.19506 -0.30413 23 3PY -0.28849 -0.27041 -1.22617 0.00188 0.25896 24 3PZ 0.74769 0.39385 -0.48426 -0.32998 0.36016 25 4XX -0.03974 0.01100 -0.01068 0.01120 -0.05055 26 4YY 0.04020 0.01008 -0.00020 -0.00271 0.08247 27 4ZZ -0.01086 -0.00450 0.03240 0.00403 -0.03979 28 4XY 0.00200 -0.00979 0.03192 0.01345 -0.00924 29 4XZ 0.03136 0.00030 -0.00021 -0.00554 0.00511 30 4YZ -0.00528 -0.00710 0.00121 -0.00980 -0.04975 31 3 C 1S 0.01293 0.01203 0.00778 0.00058 -0.02484 32 2S -0.06635 -0.00571 0.06929 0.08993 0.23062 33 2PX -0.13271 0.14292 0.25131 0.02718 -0.02282 34 2PY -0.00022 -0.17254 0.23998 0.04568 -0.23512 35 2PZ 0.00497 -0.02246 -0.16227 0.01888 0.12382 36 3S 0.32137 -0.19837 -1.44640 -0.05858 -0.78219 37 3PX 0.48962 -0.31217 -1.39926 0.19656 0.30457 38 3PY -0.28785 0.28700 -1.22226 0.00104 0.25830 39 3PZ -0.74809 0.38717 0.48931 -0.32950 -0.36086 40 4XX 0.03972 0.01095 0.01083 0.01114 0.05055 41 4YY -0.04020 0.00998 0.00033 -0.00266 -0.08247 42 4ZZ 0.01087 -0.00401 -0.03243 0.00408 0.03978 43 4XY 0.00201 0.00934 0.03202 -0.01350 -0.00919 44 4XZ -0.03137 0.00024 0.00022 -0.00556 -0.00510 45 4YZ -0.00531 0.00707 0.00133 0.00991 -0.04977 46 4 C 1S -0.01141 0.01830 0.01135 -0.00751 -0.00194 47 2S 0.20719 -0.10783 -0.01882 -0.17944 -0.03730 48 2PX -0.03408 -0.28170 0.01442 0.14894 0.06464 49 2PY -0.07569 0.17872 0.09905 -0.06803 -0.29337 50 2PZ -0.43113 0.18401 0.21093 -0.07092 -0.13770 51 3S 0.14282 0.27435 -0.02727 0.21942 0.57157 52 3PX -0.25727 0.43940 0.07181 -0.38507 -0.27809 53 3PY 0.86456 -0.36811 -0.06738 0.12710 0.85357 54 3PZ 1.63479 -0.44480 -0.72321 0.25881 0.42922 55 4XX 0.00630 -0.00583 -0.03309 0.03811 0.01772 56 4YY 0.02540 0.00703 -0.00855 -0.02737 0.03875 57 4ZZ 0.02273 -0.01059 0.03367 -0.01443 -0.03354 58 4XY 0.00161 -0.00507 -0.01222 -0.00306 0.01094 59 4XZ -0.01040 -0.01899 -0.00469 0.00246 0.01684 60 4YZ -0.00335 0.01463 0.00913 0.03402 -0.01815 61 5 H 1S 0.01639 0.09943 -0.22769 0.00707 0.23064 62 2S -1.13640 -0.48930 0.51890 0.13318 -0.63603 63 6 H 1S -0.01648 0.09632 0.22887 0.00713 -0.23064 64 2S 1.13708 -0.48079 -0.52498 0.13278 0.63620 65 7 C 1S -0.01248 -0.01455 0.01494 0.00232 0.02009 66 2S 0.25392 0.11395 0.04237 0.05284 -0.19901 67 2PX 0.03031 -0.03017 0.33324 0.01700 0.18894 68 2PY -0.35225 0.15438 -0.43333 -0.10210 -0.09679 69 2PZ 0.04047 0.09089 -0.27517 -0.19321 -0.45536 70 3S -1.50832 -0.56670 -1.45448 0.40695 -0.16812 71 3PX -0.19922 0.12233 -1.39312 -0.03375 -0.57356 72 3PY 0.79575 -0.34317 1.94751 0.34442 0.59472 73 3PZ 0.26999 -0.13358 1.49203 0.25000 1.43830 74 4XX 0.01684 0.01187 0.01008 -0.03512 -0.01871 75 4YY -0.04398 0.00452 -0.06327 0.01877 -0.03643 76 4ZZ 0.02809 -0.01561 0.01927 0.01809 0.00625 77 4XY 0.00169 -0.00066 0.00845 0.02051 -0.01833 78 4XZ -0.02265 0.01508 -0.00476 0.01953 -0.03008 79 4YZ 0.00640 -0.00046 -0.00572 0.00655 0.04852 80 8 H 1S -0.00719 -0.08681 0.17917 0.01204 0.32299 81 2S -0.22458 0.34123 -1.42076 -0.26695 -1.28246 82 9 C 1S 0.01251 -0.01435 -0.01514 0.00236 -0.02008 83 2S -0.25397 0.11436 -0.04073 0.05288 0.19906 84 2PX -0.03021 -0.02579 -0.33336 0.01779 -0.18893 85 2PY -0.35200 -0.14925 -0.43546 0.10290 -0.09684 86 2PZ -0.04071 0.08725 0.27599 -0.19437 0.45514 87 3S 1.50863 -0.58457 1.44680 0.40324 0.16901 88 3PX 0.19889 0.10399 1.39375 -0.03688 0.57337 89 3PY 0.79537 0.31930 1.95235 -0.34816 0.59483 90 3PZ -0.26932 -0.11393 -1.49253 0.25511 -1.43818 91 4XX -0.01689 0.01200 -0.00995 -0.03510 0.01869 92 4YY 0.04400 0.00377 0.06337 0.01863 0.03642 93 4ZZ -0.02805 -0.01542 -0.01948 0.01810 -0.00621 94 4XY 0.00167 0.00054 0.00839 -0.02052 -0.01838 95 4XZ 0.02264 0.01509 0.00502 0.01950 0.03006 96 4YZ 0.00640 0.00058 -0.00572 -0.00660 0.04856 97 10 H 1S 0.00739 -0.08464 -0.18044 0.01274 -0.32305 98 2S 0.22400 0.32324 1.42482 -0.27107 1.28233 99 11 H 1S -0.00289 -0.01809 0.15588 0.01223 -0.27998 100 2S -0.03425 0.18943 -0.62573 0.04713 0.68899 101 12 H 1S 0.00288 -0.01585 -0.15622 0.01236 0.28008 102 2S 0.03438 0.18038 0.62874 0.04607 -0.68954 103 13 C 1S -0.00708 -0.00214 0.00894 0.01126 0.00079 104 2S 0.15887 -0.23611 -0.11181 0.18700 0.05360 105 2PX -0.38895 0.16760 0.00478 0.39042 0.18638 106 2PY -0.22262 0.09681 0.18086 -0.04239 -0.14439 107 2PZ -0.24049 0.31194 -0.15064 0.28314 0.18841 108 3S -0.14478 0.88046 0.87868 -0.76062 -0.07427 109 3PX 1.39304 -0.17856 -0.25748 -0.62058 -0.42812 110 3PY 1.09183 -0.43141 -0.93325 0.32882 0.51546 111 3PZ 0.41663 -0.46488 1.14599 -0.36854 -0.85201 112 4XX -0.01275 -0.06137 -0.03334 -0.02714 -0.00381 113 4YY 0.02649 -0.00704 -0.02138 0.00213 0.01359 114 4ZZ 0.00693 0.03905 0.06767 0.05607 -0.00071 115 4XY -0.00454 0.04179 0.00479 0.07054 0.01467 116 4XZ -0.00588 -0.02782 -0.04353 0.02894 0.00054 117 4YZ -0.00810 0.08277 0.00668 0.03939 -0.00628 118 14 H 1S -0.05963 -0.34679 -0.12685 -0.17135 -0.06937 119 2S -0.48241 0.33447 -0.10495 0.85452 0.56209 120 15 H 1S -0.09512 0.28368 0.15828 0.37622 -0.01474 121 2S 0.65410 -0.85480 0.06659 -0.43569 -0.42642 122 16 C 1S 0.00709 -0.00202 -0.00894 0.01127 -0.00077 123 2S -0.15861 -0.23785 0.10880 0.18684 -0.05333 124 2PX 0.38877 0.16778 -0.00199 0.39056 -0.18594 125 2PY -0.22259 -0.09962 0.17955 0.04231 -0.14423 126 2PZ 0.24015 0.30986 0.15525 0.28335 -0.18829 127 3S 0.14389 0.89257 -0.86779 -0.75903 0.07297 128 3PX -1.39287 -0.18290 0.25444 -0.62132 0.42718 129 3PY 1.09151 0.44516 -0.92731 -0.32846 0.51442 130 3PZ -0.41596 -0.44870 -1.15297 -0.36849 0.85204 131 4XX 0.01279 -0.06176 0.03247 -0.02716 0.00381 132 4YY -0.02646 -0.00731 0.02127 0.00212 -0.01360 133 4ZZ -0.00696 0.03987 -0.06705 0.05614 0.00076 134 4XY -0.00448 -0.04183 0.00413 -0.07056 0.01463 135 4XZ 0.00591 -0.02842 0.04323 0.02883 -0.00047 136 4YZ -0.00804 -0.08290 0.00554 -0.03943 -0.00628 137 17 H 1S 0.05990 -0.34826 0.12202 -0.17154 0.06946 138 2S 0.48209 0.33294 0.11059 0.85501 -0.56130 139 18 H 1S 0.09488 0.28581 -0.15383 0.37638 0.01505 140 2S -0.65328 -0.85386 -0.07876 -0.43628 0.42634 141 19 C 1S 0.00001 -0.02395 -0.00012 0.02832 0.00002 142 2S -0.00017 0.31769 0.00186 -0.59418 -0.00062 143 2PX 0.00011 -0.19456 -0.00107 0.21509 0.00024 144 2PY 0.00074 0.00002 -0.00219 0.00001 0.00929 145 2PZ 0.00017 -0.19891 -0.00127 -0.11701 -0.00002 146 3S 0.00035 -0.61811 -0.00368 1.22497 0.00127 147 3PX -0.00020 0.53364 0.00300 -0.49955 -0.00057 148 3PY 0.00699 0.00063 -0.09532 0.00002 -0.00538 149 3PZ -0.00025 0.29032 0.00201 0.49401 0.00027 150 4XX 0.00004 -0.06537 -0.00036 0.07533 0.00007 151 4YY -0.00003 0.06309 0.00034 -0.11123 -0.00011 152 4ZZ -0.00002 0.01435 0.00009 -0.00164 -0.00001 153 4XY 0.00332 -0.00007 0.01039 0.00000 -0.00182 154 4XZ 0.00005 -0.04600 -0.00026 0.02620 0.00004 155 4YZ 0.00987 -0.00004 0.00671 0.00000 -0.00534 156 20 H 1S -0.00014 -0.00217 0.00010 0.18054 0.00010 157 2S 0.00020 -0.02356 -0.00038 -0.76010 -0.00057 158 21 H 1S 0.00029 -0.41001 -0.00223 0.47329 0.00047 159 2S -0.00057 0.92126 0.00533 -0.78845 -0.00094 160 22 O 1S -0.00562 -0.00136 0.00254 0.00108 0.00061 161 2S -0.05965 -0.08353 -0.03974 0.04954 -0.06783 162 2PX 0.03272 0.06118 0.02042 -0.04896 -0.04438 163 2PY -0.00385 -0.03324 -0.04196 0.02111 -0.01544 164 2PZ 0.10959 0.02558 0.01505 0.00322 -0.06115 165 3S 0.44807 0.32732 -0.10488 -0.32763 0.21254 166 3PX 0.13625 -0.03323 -0.13996 -0.02730 0.06191 167 3PY -0.10121 -0.06230 0.04454 0.04666 -0.03199 168 3PZ -0.04448 -0.06600 -0.00069 -0.00499 0.05711 169 4XX -0.01362 0.00694 -0.03782 -0.04696 -0.01168 170 4YY -0.01388 -0.03630 -0.01551 0.05671 0.00093 171 4ZZ -0.01918 -0.04043 0.01252 0.02833 -0.03895 172 4XY -0.01598 0.01915 0.01339 -0.03676 -0.01764 173 4XZ -0.00865 -0.01958 -0.00054 0.02892 0.01101 174 4YZ -0.00543 0.02716 -0.01161 -0.00719 0.01494 175 23 O 1S 0.00563 -0.00131 -0.00255 0.00109 -0.00061 176 2S 0.05969 -0.08393 0.03895 0.04940 0.06790 177 2PX -0.03273 0.06146 -0.01974 -0.04900 0.04430 178 2PY -0.00381 0.03377 -0.04168 -0.02104 -0.01548 179 2PZ -0.10976 0.02570 -0.01457 0.00316 0.06111 180 3S -0.44848 0.32519 0.10847 -0.32734 -0.21319 181 3PX -0.13628 -0.03532 0.13951 -0.02739 -0.06196 182 3PY -0.10144 0.06159 0.04555 -0.04662 -0.03205 183 3PZ 0.04471 -0.06596 -0.00024 -0.00496 -0.05702 184 4XX 0.01360 0.00646 0.03790 -0.04702 0.01159 185 4YY 0.01389 -0.03647 0.01520 0.05671 -0.00085 186 4ZZ 0.01922 -0.04021 -0.01293 0.02828 0.03900 187 4XY -0.01596 -0.01934 0.01317 0.03677 -0.01757 188 4XZ 0.00866 -0.01958 0.00030 0.02893 -0.01095 189 4YZ -0.00539 -0.02701 -0.01192 0.00719 0.01497 96 97 98 99 100 V V V V V Eigenvalues -- 0.88230 0.88805 0.89108 0.89725 0.90402 1 1 C 1S -0.00487 -0.00327 -0.00752 0.00908 -0.00626 2 2S -0.39782 -0.14897 -0.03099 -0.21443 0.36029 3 2PX 0.15064 0.05283 0.00063 -0.14322 0.00961 4 2PY -0.14634 -0.11956 0.09812 -0.13281 0.16707 5 2PZ 0.23081 0.23735 -0.21041 0.18781 -0.25255 6 3S 0.96469 0.20192 0.52353 0.50026 -0.83095 7 3PX -0.19054 0.11918 -0.26814 0.34763 -0.10322 8 3PY 0.39951 0.54055 -0.67962 0.25347 -0.45285 9 3PZ -0.43120 -0.83555 0.78748 -0.44345 0.58985 10 4XX -0.03899 -0.01941 0.02124 -0.02171 0.02827 11 4YY -0.01887 -0.02139 0.02189 -0.01304 0.01990 12 4ZZ -0.00334 -0.00289 -0.02037 0.01890 0.00551 13 4XY 0.02734 0.00247 -0.00122 0.04093 -0.04944 14 4XZ 0.00387 0.00822 0.00988 -0.05601 0.00386 15 4YZ -0.05375 -0.00731 0.01586 -0.01925 0.05180 16 2 C 1S 0.00054 -0.01293 0.01884 0.01047 0.01557 17 2S -0.13897 -0.06863 -0.36458 -0.13254 -0.01563 18 2PX -0.02534 -0.20301 0.00449 0.01492 -0.00094 19 2PY -0.21458 -0.08414 -0.56224 -0.10911 -0.24439 20 2PZ 0.08232 0.18596 0.22054 -0.06034 -0.01829 21 3S -0.18075 -0.84698 0.34136 0.36003 -0.09766 22 3PX 0.09479 0.71850 0.49870 -0.46706 -0.15645 23 3PY 0.76099 0.45462 1.66228 0.42552 0.79128 24 3PZ -0.45292 -1.62406 -1.11145 0.85039 0.22127 25 4XX -0.01882 -0.01330 -0.02544 0.01854 -0.00326 26 4YY 0.00700 -0.00988 0.06494 0.00393 0.03558 27 4ZZ -0.03106 -0.01741 -0.07991 -0.03214 -0.03983 28 4XY -0.02635 -0.00760 -0.02750 -0.00944 -0.00298 29 4XZ 0.02746 0.03115 0.00589 -0.02191 -0.03275 30 4YZ 0.01744 0.05802 0.04541 -0.03349 0.01637 31 3 C 1S 0.00057 0.01290 -0.01887 0.01043 0.01557 32 2S -0.13954 0.06872 0.36477 -0.13135 -0.01536 33 2PX -0.02541 0.20290 -0.00443 0.01537 -0.00095 34 2PY 0.21538 -0.08405 -0.56258 0.10756 0.24431 35 2PZ 0.08250 -0.18599 -0.22042 -0.06123 -0.01837 36 3S -0.17984 0.84704 -0.34263 0.35975 -0.09807 37 3PX 0.09542 -0.71778 -0.49763 -0.47050 -0.15684 38 3PY -0.76334 0.45452 1.66299 -0.42075 -0.79111 39 3PZ -0.45380 1.62321 1.10925 0.85649 0.22210 40 4XX -0.01887 0.01324 0.02538 0.01860 -0.00327 41 4YY 0.00712 0.00985 -0.06498 0.00377 0.03559 42 4ZZ -0.03117 0.01749 0.08001 -0.03189 -0.03980 43 4XY 0.02636 -0.00760 -0.02748 0.00936 0.00297 44 4XZ 0.02747 -0.03112 -0.00579 -0.02198 -0.03276 45 4YZ -0.01745 0.05796 0.04525 0.03370 -0.01633 46 4 C 1S -0.00489 0.00325 0.00749 0.00912 -0.00626 47 2S -0.39779 0.14938 0.03111 -0.21415 0.36048 48 2PX 0.15062 -0.05262 -0.00010 -0.14326 0.00959 49 2PY 0.14623 -0.11975 0.09800 0.13284 -0.16698 50 2PZ 0.23050 -0.23758 0.21019 0.18822 -0.25259 51 3S 0.96515 -0.20282 -0.52360 0.49853 -0.83144 52 3PX -0.19075 -0.11961 0.26707 0.34813 -0.10315 53 3PY -0.39869 0.54086 -0.67954 -0.25439 0.45267 54 3PZ -0.43001 0.83623 -0.78704 -0.44505 0.59001 55 4XX -0.03897 0.01945 -0.02127 -0.02176 0.02827 56 4YY -0.01886 0.02142 -0.02186 -0.01306 0.01991 57 4ZZ -0.00333 0.00286 0.02030 0.01897 0.00553 58 4XY -0.02734 0.00252 -0.00113 -0.04092 0.04944 59 4XZ 0.00387 -0.00814 -0.00970 -0.05605 0.00385 60 4YZ 0.05373 -0.00737 0.01586 0.01929 -0.05179 61 5 H 1S 0.14614 0.06527 -0.15930 0.16334 -0.22167 62 2S -0.76370 -0.78301 0.70025 -0.67975 0.92322 63 6 H 1S 0.14599 -0.06556 0.15900 0.16379 -0.22157 64 2S -0.76274 0.78409 -0.69952 -0.68088 0.92325 65 7 C 1S -0.02136 -0.00681 0.00465 0.00553 -0.00764 66 2S 0.01098 0.10165 -0.14379 -0.02001 0.32304 67 2PX -0.21914 -0.07774 -0.06371 -0.00446 -0.19875 68 2PY 0.12669 -0.24827 -0.09351 0.08454 0.20387 69 2PZ 0.26869 0.38519 0.18925 -0.05473 0.36316 70 3S 0.25156 0.06382 1.07522 -0.75811 -0.90198 71 3PX 0.39111 0.32375 0.35888 0.05502 0.50406 72 3PY -0.19422 1.47975 0.48990 -0.66543 -0.63442 73 3PZ -0.87675 -2.04276 -1.23636 0.09697 -0.88058 74 4XX 0.02896 0.02089 -0.01249 -0.00045 0.02032 75 4YY -0.01100 -0.02736 -0.01763 -0.03671 0.00914 76 4ZZ -0.02057 0.03477 0.04451 0.02700 0.02658 77 4XY 0.03163 0.00491 0.00558 -0.06952 0.01824 78 4XZ -0.00052 -0.02677 -0.00987 -0.03467 0.04272 79 4YZ -0.07046 -0.02099 0.00334 0.04742 -0.04595 80 8 H 1S -0.26150 -0.04376 -0.03361 0.31304 -0.18765 81 2S 0.83014 0.58296 0.28930 -0.07953 1.15506 82 9 C 1S -0.02134 0.00681 -0.00469 0.00553 -0.00764 83 2S 0.01071 -0.10184 0.14377 -0.01984 0.32309 84 2PX -0.21907 0.07793 0.06355 -0.00427 -0.19873 85 2PY -0.12686 -0.24790 -0.09341 -0.08527 -0.20409 86 2PZ 0.26867 -0.38534 -0.18874 -0.05575 0.36301 87 3S 0.25321 -0.06246 -1.07311 -0.76106 -0.90226 88 3PX 0.39121 -0.32458 -0.35890 0.05379 0.50387 89 3PY 0.19470 1.47800 0.48793 0.66973 0.63551 90 3PZ -0.87745 2.04344 1.23534 0.10373 -0.87967 91 4XX 0.02895 -0.02089 0.01255 -0.00050 0.02032 92 4YY -0.01106 0.02741 0.01772 -0.03655 0.00912 93 4ZZ -0.02050 -0.03483 -0.04464 0.02679 0.02659 94 4XY -0.03162 0.00479 0.00536 0.06956 -0.01824 95 4XZ -0.00057 0.02679 0.00996 -0.03456 0.04270 96 4YZ 0.07044 -0.02093 0.00356 -0.04748 0.04595 97 10 H 1S -0.26143 0.04342 0.03240 0.31308 -0.18766 98 2S 0.83014 -0.58343 -0.28817 -0.08093 1.15497 99 11 H 1S 0.12062 0.00803 -0.34318 0.05346 0.27982 100 2S -0.58003 0.18642 1.46355 -0.38572 -0.70939 101 12 H 1S 0.12010 -0.00803 0.34295 0.05428 0.27987 102 2S -0.57782 -0.18610 -1.46246 -0.38992 -0.70968 103 13 C 1S 0.00605 -0.00289 0.00263 -0.02599 -0.00464 104 2S -0.41339 0.17287 0.01426 -0.02917 0.19100 105 2PX -0.10068 0.44443 -0.05118 -0.05743 0.11025 106 2PY 0.10038 0.11298 0.07034 -0.01935 -0.00359 107 2PZ 0.13667 0.23741 -0.33659 -0.04406 0.11733 108 3S 0.72254 -0.21533 -0.28299 0.75913 0.05617 109 3PX 0.09356 -1.51539 -0.07479 -0.08450 -0.37049 110 3PY -0.05439 -0.90315 -0.73485 -0.30711 -0.07368 111 3PZ -0.25135 -0.42205 1.16501 0.19713 -0.21913 112 4XX 0.01080 -0.03545 0.01368 -0.03490 -0.01974 113 4YY -0.07128 0.00133 -0.00122 0.03682 0.03698 114 4ZZ -0.00713 0.05814 -0.01593 -0.01895 0.02127 115 4XY -0.07034 0.02943 0.02383 -0.00854 -0.00995 116 4XZ 0.00604 -0.02380 0.02683 -0.03470 -0.04776 117 4YZ 0.00876 -0.00299 -0.03633 -0.05587 -0.01270 118 14 H 1S 0.29726 -0.27458 0.11393 -0.21166 -0.12942 119 2S -0.47069 1.08734 -0.31895 -0.02422 0.39423 120 15 H 1S 0.02947 0.17721 -0.02035 -0.32001 -0.10508 121 2S -0.29165 -0.72308 0.69409 0.23380 -0.16412 122 16 C 1S 0.00605 0.00293 -0.00255 -0.02600 -0.00464 123 2S -0.41339 -0.17276 -0.01497 -0.02947 0.19092 124 2PX -0.10069 -0.44448 0.05087 -0.05787 0.11019 125 2PY -0.10046 0.11296 0.07001 0.01987 0.00366 126 2PZ 0.13629 -0.23759 0.33668 -0.04315 0.11752 127 3S 0.72199 0.21414 0.28233 0.76018 0.05619 128 3PX 0.09373 1.51585 0.07596 -0.08190 -0.36992 129 3PY 0.05524 -0.90355 -0.73489 0.30248 0.07293 130 3PZ -0.25037 0.42202 -1.16593 0.19326 -0.21999 131 4XX 0.01077 0.03552 -0.01353 -0.03491 -0.01974 132 4YY -0.07126 -0.00137 0.00103 0.03680 0.03698 133 4ZZ -0.00714 -0.05813 0.01588 -0.01897 0.02127 134 4XY 0.07032 0.02942 0.02398 0.00864 0.00997 135 4XZ 0.00610 0.02389 -0.02671 -0.03474 -0.04775 136 4YZ -0.00875 -0.00301 -0.03647 0.05578 0.01269 137 17 H 1S 0.29730 0.27502 -0.11270 -0.21169 -0.12945 138 2S -0.47091 -1.08765 0.31761 -0.02459 0.39421 139 18 H 1S 0.02947 -0.17684 0.02102 -0.32016 -0.10507 140 2S -0.29111 0.72315 -0.69479 0.23243 -0.16445 141 19 C 1S 0.01455 0.00000 0.00001 -0.00424 0.01179 142 2S -0.12017 0.00053 0.00119 -0.79095 -0.10177 143 2PX 0.00922 -0.00016 -0.00041 0.27493 0.06513 144 2PY 0.00000 -0.00343 0.00625 0.00001 0.00000 145 2PZ -0.20258 0.00014 0.00014 -0.15275 -0.02879 146 3S 0.14889 -0.00135 -0.00316 2.08137 0.36079 147 3PX -0.20401 0.00012 0.00024 -0.22265 0.15388 148 3PY 0.00000 -0.00901 -0.06146 -0.00014 0.00000 149 3PZ 0.74324 -0.00019 0.00016 0.09572 -0.05874 150 4XX 0.05558 0.00000 0.00005 -0.02244 -0.01676 151 4YY -0.05506 0.00003 0.00004 -0.03572 0.01912 152 4ZZ -0.00945 0.00000 -0.00001 0.00222 0.02530 153 4XY 0.00000 -0.01253 0.00059 -0.00001 -0.00001 154 4XZ -0.00033 0.00001 0.00002 -0.01680 0.01499 155 4YZ 0.00001 0.00489 -0.00417 0.00000 0.00000 156 20 H 1S 0.02052 -0.00015 -0.00036 0.23785 0.18570 157 2S -0.53188 0.00058 0.00101 -0.80013 -0.16605 158 21 H 1S 0.20589 -0.00014 -0.00020 0.16754 0.05319 159 2S -0.04201 0.00040 0.00103 -0.66464 -0.06491 160 22 O 1S -0.00655 -0.00312 0.00205 -0.00256 0.00884 161 2S 0.06957 0.01711 -0.01072 -0.22848 -0.02614 162 2PX -0.09034 0.06262 -0.00436 -0.03043 0.07708 163 2PY 0.07775 0.04297 -0.00080 -0.20597 -0.15535 164 2PZ -0.05062 0.08828 -0.01968 -0.10003 0.08490 165 3S -0.08874 0.10408 -0.19095 0.28746 -0.15925 166 3PX 0.06674 -0.00283 -0.08773 0.16527 -0.13364 167 3PY -0.21604 -0.11051 0.05362 0.26981 0.34757 168 3PZ 0.04551 -0.05059 0.02643 0.06657 -0.12708 169 4XX -0.00982 0.00654 -0.01073 -0.07685 -0.00312 170 4YY 0.06133 0.00889 -0.01534 -0.06126 -0.03344 171 4ZZ 0.00614 0.00333 0.01274 -0.09613 0.00741 172 4XY -0.01306 -0.01406 0.02015 -0.03744 0.00435 173 4XZ 0.02068 0.00263 0.01086 0.01822 -0.00749 174 4YZ -0.00497 -0.00706 -0.00356 0.03302 -0.01021 175 23 O 1S -0.00654 0.00313 -0.00205 -0.00257 0.00885 176 2S 0.06950 -0.01679 0.01148 -0.22845 -0.02616 177 2PX -0.09039 -0.06257 0.00435 -0.03053 0.07707 178 2PY -0.07769 0.04268 -0.00150 0.20602 0.15540 179 2PZ -0.05070 -0.08813 0.01995 -0.10006 0.08490 180 3S -0.08888 -0.10448 0.19013 0.28792 -0.15923 181 3PX 0.06664 0.00265 0.08738 0.16566 -0.13363 182 3PY 0.21590 -0.11015 0.05477 -0.26981 -0.34766 183 3PZ 0.04559 0.05052 -0.02660 0.06653 -0.12713 184 4XX -0.00984 -0.00642 0.01097 -0.07681 -0.00312 185 4YY 0.06130 -0.00882 0.01558 -0.06121 -0.03342 186 4ZZ 0.00612 -0.00319 -0.01246 -0.09618 0.00739 187 4XY 0.01303 -0.01411 0.02004 0.03748 -0.00434 188 4XZ 0.02070 -0.00267 -0.01089 0.01818 -0.00749 189 4YZ 0.00498 -0.00702 -0.00345 -0.03303 0.01020 101 102 103 104 105 V V V V V Eigenvalues -- 0.91950 0.95055 0.96227 0.97337 0.98561 1 1 C 1S 0.00372 0.00230 -0.00986 -0.01329 0.00075 2 2S 0.12437 0.24947 -0.19009 0.04732 0.64320 3 2PX -0.09302 -0.14992 -0.04031 -0.05845 0.02041 4 2PY 0.03904 0.07755 0.07905 -0.05720 -0.05214 5 2PZ 0.04496 -0.06243 -0.08634 -0.00477 -0.26747 6 3S -0.18083 -0.67331 1.06267 -0.19962 -2.50870 7 3PX 0.15088 0.30250 -0.07873 0.63742 0.40901 8 3PY -0.08837 -0.29770 -0.66524 0.29470 0.62103 9 3PZ -0.02583 0.14345 0.52809 -0.19330 0.72102 10 4XX 0.02839 0.00517 0.00121 0.01167 0.00747 11 4YY -0.00141 0.00939 0.00904 -0.00977 -0.00056 12 4ZZ 0.00310 0.00929 -0.01371 -0.01905 0.02255 13 4XY -0.02312 0.01129 -0.01147 -0.00044 0.00695 14 4XZ -0.02628 -0.01698 -0.00276 -0.01190 0.01168 15 4YZ -0.01466 0.07992 0.00319 0.00800 0.01043 16 2 C 1S -0.00459 -0.00595 -0.00522 0.00838 0.01182 17 2S 0.31145 -0.30328 -0.01790 -0.16823 0.14246 18 2PX -0.04571 -0.04957 -0.03404 -0.02375 0.00373 19 2PY 0.38752 -0.27619 0.01872 -0.18985 0.04404 20 2PZ -0.07832 -0.00673 -0.04951 -0.27828 -0.21090 21 3S -0.66536 0.84254 0.48422 1.70559 -0.72812 22 3PX 0.17121 0.21579 0.16189 -0.24354 -0.21431 23 3PY -0.80621 0.34759 -0.13452 0.27451 -0.19092 24 3PZ -0.05382 -0.19716 0.54745 2.11738 0.57374 25 4XX -0.00387 -0.03729 -0.01882 -0.07710 -0.00586 26 4YY -0.02878 0.02239 -0.00611 0.01802 0.05914 27 4ZZ 0.08432 -0.03675 0.02269 0.07325 -0.02617 28 4XY 0.01547 -0.00408 0.05136 0.04801 -0.02977 29 4XZ 0.01148 0.02586 0.02628 -0.02440 0.00075 30 4YZ 0.01143 0.00127 0.01509 0.02647 -0.02530 31 3 C 1S -0.00458 -0.00595 0.00522 -0.00838 -0.01181 32 2S 0.31127 -0.30327 0.01762 0.16811 -0.14221 33 2PX -0.04564 -0.04970 0.03406 0.02385 -0.00369 34 2PY -0.38743 0.27616 0.01889 -0.18981 0.04392 35 2PZ -0.07836 -0.00667 0.04951 0.27822 0.21096 36 3S -0.66470 0.84282 -0.48364 -1.70551 0.72732 37 3PX 0.17144 0.21609 -0.16194 0.24306 0.21442 38 3PY 0.80619 -0.34718 -0.13491 0.27466 -0.19046 39 3PZ -0.05399 -0.19697 -0.54731 -2.11691 -0.57426 40 4XX -0.00387 -0.03732 0.01879 0.07709 0.00587 41 4YY -0.02877 0.02239 0.00614 -0.01801 -0.05913 42 4ZZ 0.08429 -0.03672 -0.02272 -0.07328 0.02618 43 4XY -0.01545 0.00400 0.05137 0.04804 -0.02973 44 4XZ 0.01149 0.02588 -0.02626 0.02439 -0.00075 45 4YZ -0.01146 -0.00129 0.01510 0.02650 -0.02534 46 4 C 1S 0.00372 0.00229 0.00986 0.01328 -0.00075 47 2S 0.12445 0.24907 0.19016 -0.04727 -0.64318 48 2PX -0.09303 -0.14996 0.04021 0.05846 -0.02038 49 2PY -0.03897 -0.07758 0.07898 -0.05724 -0.05212 50 2PZ 0.04488 -0.06229 0.08624 0.00478 0.26752 51 3S -0.18145 -0.67156 -1.06297 0.19965 2.50901 52 3PX 0.15093 0.30244 0.07894 -0.63743 -0.40907 53 3PY 0.08797 0.29816 -0.66497 0.29476 0.62090 54 3PZ -0.02573 0.14328 -0.52802 0.19344 -0.72092 55 4XX 0.02840 0.00516 -0.00121 -0.01167 -0.00748 56 4YY -0.00143 0.00942 -0.00904 0.00976 0.00058 57 4ZZ 0.00310 0.00924 0.01372 0.01907 -0.02255 58 4XY 0.02313 -0.01128 -0.01149 -0.00041 0.00700 59 4XZ -0.02627 -0.01700 0.00276 0.01190 -0.01168 60 4YZ 0.01466 -0.07991 0.00314 0.00798 0.01047 61 5 H 1S 0.01109 -0.15513 -0.05333 -0.17766 -0.18510 62 2S 0.05139 0.57691 0.43614 -0.10213 0.86950 63 6 H 1S 0.01101 -0.15504 0.05323 0.17764 0.18516 64 2S 0.05144 0.57654 -0.43577 0.10232 -0.86976 65 7 C 1S -0.00330 -0.00178 -0.00184 -0.00021 0.01005 66 2S 0.29413 -0.23103 -0.13975 0.41415 0.47070 67 2PX 0.03950 0.13864 -0.05339 0.02766 0.07726 68 2PY 0.10524 -0.12469 0.19164 0.22532 -0.08745 69 2PZ 0.09019 -0.16177 -0.06448 -0.03410 0.06218 70 3S -0.45309 0.64567 0.56159 -1.29654 -2.00026 71 3PX -0.12660 -0.22401 -0.10711 -0.43666 0.07687 72 3PY 0.06193 0.26498 -1.00079 -1.98276 0.70222 73 3PZ -0.00034 0.25012 0.60271 1.16804 -0.52260 74 4XX 0.02940 -0.00714 -0.00573 0.01883 0.03156 75 4YY 0.04956 -0.02606 0.02118 0.03616 -0.00087 76 4ZZ -0.03566 0.00572 -0.02245 -0.00811 0.03678 77 4XY 0.03044 0.01271 0.01628 0.00654 -0.02413 78 4XZ 0.00681 -0.00226 0.02805 0.02085 -0.02835 79 4YZ -0.04625 0.02891 -0.00577 0.00984 0.03069 80 8 H 1S -0.28602 0.09429 -0.12559 -0.16339 0.17212 81 2S 0.34982 -0.49418 0.03141 0.39409 0.24625 82 9 C 1S -0.00330 -0.00178 0.00184 0.00021 -0.01006 83 2S 0.29402 -0.23119 0.13966 -0.41412 -0.47077 84 2PX 0.03956 0.13845 0.05336 -0.02782 -0.07731 85 2PY -0.10519 0.12458 0.19164 0.22524 -0.08740 86 2PZ 0.09011 -0.16171 0.06445 0.03424 -0.06213 87 3S -0.45285 0.64628 -0.56161 1.29610 2.00087 88 3PX -0.12678 -0.22386 0.10743 0.43750 -0.07698 89 3PY -0.06233 -0.26434 -1.00041 -1.98196 0.70168 90 3PZ -0.00024 0.25034 -0.60290 -1.16876 0.52258 91 4XX 0.02941 -0.00715 0.00573 -0.01883 -0.03156 92 4YY 0.04951 -0.02603 -0.02120 -0.03617 0.00085 93 4ZZ -0.03564 0.00568 0.02247 0.00813 -0.03679 94 4XY -0.03045 -0.01273 0.01632 0.00658 -0.02418 95 4XZ 0.00678 -0.00222 -0.02804 -0.02085 0.02834 96 4YZ 0.04627 -0.02890 -0.00582 0.00981 0.03074 97 10 H 1S -0.28599 0.09409 0.12573 0.16347 -0.17226 98 2S 0.34953 -0.49398 -0.03155 -0.39381 -0.24615 99 11 H 1S -0.29937 0.18709 0.04288 -0.08068 -0.08775 100 2S 0.93897 -0.59456 -0.14578 0.45985 0.00344 101 12 H 1S -0.29945 0.18703 -0.04282 0.08070 0.08780 102 2S 0.93923 -0.59477 0.14527 -0.46024 -0.00317 103 13 C 1S 0.01139 0.00823 -0.02506 0.00752 -0.00996 104 2S -0.21571 -0.39474 0.70390 -0.17478 0.18479 105 2PX -0.15062 -0.30693 0.19994 -0.04003 0.10959 106 2PY 0.00988 0.19613 -0.21200 -0.01805 -0.17252 107 2PZ -0.17900 0.19526 -0.25212 0.08238 -0.02696 108 3S 0.19504 0.80547 -1.64147 -0.02124 -0.49444 109 3PX 0.39666 0.58476 -0.11375 0.74164 -0.05488 110 3PY -0.03906 -0.16858 0.43251 0.55881 0.90885 111 3PZ 0.22463 -0.32057 0.75648 0.12927 -0.16152 112 4XX 0.03285 0.00025 -0.02847 -0.10919 0.03233 113 4YY -0.04094 -0.07184 0.04724 -0.00715 0.02122 114 4ZZ -0.01776 0.00943 0.04873 0.09482 -0.03785 115 4XY 0.00978 -0.00396 0.01982 0.01474 0.00559 116 4XZ 0.02100 0.03072 -0.06510 0.03667 0.00143 117 4YZ 0.03207 0.06575 -0.00837 0.02973 -0.01078 118 14 H 1S 0.15876 0.21115 -0.54817 -0.14265 -0.07331 119 2S -0.47319 -0.66952 0.93316 0.00482 0.35371 120 15 H 1S 0.10642 0.38356 -0.32157 0.45466 -0.25622 121 2S 0.05673 -0.74681 1.05303 -0.37214 0.51835 122 16 C 1S 0.01140 0.00821 0.02506 -0.00752 0.00997 123 2S -0.21570 -0.39431 -0.70445 0.17442 -0.18437 124 2PX -0.15064 -0.30673 -0.20026 0.03996 -0.10944 125 2PY -0.00990 -0.19615 -0.21228 -0.01808 -0.17250 126 2PZ -0.17921 0.19510 0.25216 -0.08227 0.02679 127 3S 0.19508 0.80468 1.64280 0.02227 0.49340 128 3PX 0.39651 0.58452 0.11425 -0.74180 0.05456 129 3PY 0.03950 0.16845 0.43306 0.55894 0.90862 130 3PZ 0.22554 -0.31995 -0.75647 -0.12925 0.16197 131 4XX 0.03285 0.00017 0.02842 0.10916 -0.03232 132 4YY -0.04092 -0.07177 -0.04731 0.00709 -0.02116 133 4ZZ -0.01777 0.00947 -0.04870 -0.09480 0.03785 134 4XY -0.00978 0.00394 0.01983 0.01479 0.00559 135 4XZ 0.02102 0.03069 0.06517 -0.03661 -0.00148 136 4YZ -0.03207 -0.06577 -0.00838 0.02979 -0.01081 137 17 H 1S 0.15881 0.21068 0.54836 0.14275 0.07325 138 2S -0.47337 -0.66861 -0.93389 -0.00507 -0.35329 139 18 H 1S 0.10646 0.38355 0.32186 -0.45458 0.25613 140 2S 0.05705 -0.74650 -1.05371 0.37176 -0.51796 141 19 C 1S -0.00175 -0.00921 0.00000 0.00000 0.00000 142 2S -0.63076 -0.22685 -0.00004 -0.00002 0.00005 143 2PX 0.31099 0.18003 0.00002 0.00001 0.00001 144 2PY 0.00002 -0.00006 0.05361 0.07031 -0.10993 145 2PZ -0.09736 0.10633 0.00005 -0.00005 -0.00006 146 3S 1.69493 0.75664 0.00014 0.00007 -0.00013 147 3PX -0.24932 -0.10174 0.00001 0.00004 -0.00002 148 3PY -0.00002 0.00019 -0.19179 -0.09740 0.42768 149 3PZ 0.02729 -0.62154 -0.00020 0.00012 0.00015 150 4XX -0.03711 -0.07256 -0.00001 -0.00001 0.00000 151 4YY -0.04326 0.02746 0.00001 0.00001 0.00000 152 4ZZ 0.02588 0.02301 0.00000 0.00000 0.00000 153 4XY 0.00000 -0.00003 0.02465 0.05419 -0.03408 154 4XZ 0.00287 -0.00548 0.00000 0.00001 0.00000 155 4YZ -0.00001 0.00000 0.00079 -0.03215 -0.04367 156 20 H 1S 0.30402 0.15584 0.00002 0.00003 0.00001 157 2S -0.72444 0.04708 0.00007 -0.00012 -0.00006 158 21 H 1S 0.18781 -0.03767 -0.00004 0.00003 0.00004 159 2S -0.64896 -0.38049 -0.00007 0.00003 0.00005 160 22 O 1S 0.00305 0.00299 0.00211 -0.00135 0.00233 161 2S -0.08004 -0.08917 -0.10181 -0.19496 0.21931 162 2PX 0.11500 0.02820 -0.01998 0.04359 0.05860 163 2PY -0.15135 -0.10363 -0.08886 -0.23635 0.06522 164 2PZ 0.04842 -0.02434 -0.11104 0.14194 0.32031 165 3S 0.01606 0.16707 0.02027 0.54829 -0.29815 166 3PX -0.06900 0.06701 -0.10278 -0.01623 0.03479 167 3PY 0.27603 0.22101 0.18425 0.29843 -0.15345 168 3PZ -0.05880 0.03333 0.15987 -0.23854 -0.59667 169 4XX -0.03934 0.01367 -0.04769 -0.07274 0.10712 170 4YY -0.02901 -0.06249 -0.02846 -0.02159 0.07284 171 4ZZ -0.02123 -0.03371 -0.02373 -0.07957 0.03746 172 4XY -0.02843 0.00123 0.01336 -0.00088 -0.01076 173 4XZ -0.00959 -0.01253 0.00891 -0.01055 -0.01987 174 4YZ 0.01981 0.01952 -0.00567 0.00000 0.00773 175 23 O 1S 0.00305 0.00299 -0.00211 0.00136 -0.00232 176 2S -0.08007 -0.08937 0.10174 0.19497 -0.21924 177 2PX 0.11498 0.02819 0.02002 -0.04356 -0.05865 178 2PY 0.15133 0.10382 -0.08883 -0.23627 0.06525 179 2PZ 0.04845 -0.02444 0.11105 -0.14201 -0.32035 180 3S 0.01609 0.16731 -0.02013 -0.54840 0.29801 181 3PX -0.06899 0.06692 0.10277 0.01615 -0.03478 182 3PY -0.27596 -0.22133 0.18416 0.29830 -0.15348 183 3PZ -0.05886 0.03354 -0.15991 0.23861 0.59675 184 4XX -0.03936 0.01357 0.04769 0.07276 -0.10711 185 4YY -0.02900 -0.06253 0.02843 0.02159 -0.07283 186 4ZZ -0.02123 -0.03377 0.02370 0.07957 -0.03742 187 4XY 0.02843 -0.00123 0.01337 -0.00089 -0.01078 188 4XZ -0.00958 -0.01252 -0.00891 0.01054 0.01986 189 4YZ -0.01981 -0.01952 -0.00567 -0.00001 0.00773 106 107 108 109 110 V V V V V Eigenvalues -- 1.01135 1.05342 1.07611 1.12043 1.12966 1 1 C 1S 0.01205 0.01974 -0.00239 -0.01325 0.01072 2 2S 0.49411 0.16908 -0.42425 0.10448 0.37487 3 2PX 0.01268 -0.02766 -0.16510 0.02608 0.09708 4 2PY 0.02552 -0.15423 0.10210 0.06270 -0.04469 5 2PZ -0.01013 0.23003 -0.07947 0.09304 0.07945 6 3S -0.69219 0.09608 2.26593 -0.03710 -0.17615 7 3PX -0.42230 -0.08948 -0.12837 -0.23934 -0.05642 8 3PY -0.10873 0.35193 -1.61235 -0.25882 0.35242 9 3PZ 0.65466 -0.37937 1.17899 0.02958 -0.13796 10 4XX 0.05504 0.03041 -0.06582 -0.09496 0.00102 11 4YY 0.01491 0.03872 0.01316 0.00417 0.05306 12 4ZZ 0.04769 -0.03896 0.05617 0.06791 -0.02837 13 4XY -0.00481 -0.04596 0.03771 -0.06909 -0.03422 14 4XZ -0.09752 0.00822 -0.02850 -0.02210 -0.02320 15 4YZ -0.02186 -0.01031 -0.03333 -0.02445 0.07056 16 2 C 1S 0.00565 -0.00338 0.01650 0.00762 0.00632 17 2S 0.48245 -0.25512 0.05862 0.61459 0.39087 18 2PX -0.10998 0.03869 0.11559 -0.14467 -0.00043 19 2PY 0.04348 -0.00379 0.04981 0.02627 0.04908 20 2PZ 0.08676 0.12288 0.12843 0.13253 0.02099 21 3S -1.94239 0.18371 -0.89729 -2.09996 -1.58388 22 3PX 0.27142 0.33419 0.10016 0.46011 -0.15678 23 3PY -0.15660 -0.67624 0.28446 0.42010 0.55157 24 3PZ -1.00299 -0.89398 -0.71321 -1.01334 -0.01857 25 4XX -0.01339 -0.09737 0.04940 0.03127 0.08621 26 4YY 0.08134 0.08016 -0.01166 0.03434 -0.00411 27 4ZZ -0.02778 -0.01442 -0.01841 -0.02010 -0.03880 28 4XY -0.02208 -0.03291 0.01677 0.00419 -0.06997 29 4XZ -0.02107 0.03604 0.00036 -0.03597 -0.01495 30 4YZ -0.00757 0.04071 0.00562 -0.01074 -0.01084 31 3 C 1S -0.00565 -0.00336 -0.01648 0.00763 0.00631 32 2S -0.48272 -0.25496 -0.05848 0.61621 0.39161 33 2PX 0.10996 0.03876 -0.11554 -0.14485 -0.00054 34 2PY 0.04369 0.00357 0.04981 -0.02575 -0.04839 35 2PZ -0.08679 0.12300 -0.12822 0.13276 0.02116 36 3S 1.94347 0.18138 0.89577 -2.10211 -1.58349 37 3PX -0.27123 0.33438 -0.09992 0.46162 -0.15569 38 3PY -0.15708 0.67649 0.28452 -0.42059 -0.55386 39 3PZ 1.00295 -0.89541 0.71212 -1.01390 -0.01915 40 4XX 0.01339 -0.09731 -0.04950 0.03112 0.08612 41 4YY -0.08136 0.08022 0.01177 0.03449 -0.00406 42 4ZZ 0.02776 -0.01449 0.01839 -0.01995 -0.03870 43 4XY -0.02207 0.03288 0.01680 -0.00427 0.06989 44 4XZ 0.02107 0.03609 -0.00035 -0.03616 -0.01512 45 4YZ -0.00760 -0.04067 0.00558 0.01062 0.01080 46 4 C 1S -0.01205 0.01974 0.00240 -0.01327 0.01071 47 2S -0.49409 0.16884 0.42442 0.10554 0.37563 48 2PX -0.01268 -0.02779 0.16503 0.02650 0.09742 49 2PY 0.02548 0.15416 0.10226 -0.06199 0.04502 50 2PZ 0.01011 0.22998 0.07967 0.09270 0.07930 51 3S 0.69227 0.09751 -2.26585 -0.04199 -0.17829 52 3PX 0.42224 -0.08947 0.12843 -0.24078 -0.05798 53 3PY -0.10860 -0.35074 -1.61257 0.25550 -0.35376 54 3PZ -0.65454 -0.37834 -1.17973 0.03237 -0.13575 55 4XX -0.05500 0.03035 0.06579 -0.09517 0.00092 56 4YY -0.01492 0.03872 -0.01309 0.00414 0.05309 57 4ZZ -0.04770 -0.03889 -0.05621 0.06810 -0.02826 58 4XY -0.00480 0.04591 0.03779 0.06908 0.03421 59 4XZ 0.09752 0.00819 0.02850 -0.02212 -0.02328 60 4YZ -0.02185 0.01036 -0.03330 0.02460 -0.07043 61 5 H 1S 0.13611 0.12866 0.39394 0.13603 -0.11622 62 2S 0.41746 -0.44709 0.30497 -0.03878 0.04122 63 6 H 1S -0.13615 0.12906 -0.39386 0.13700 -0.11548 64 2S -0.41736 -0.44686 -0.30551 -0.03873 0.04150 65 7 C 1S 0.01225 -0.01782 -0.00089 -0.01792 -0.01860 66 2S 0.25310 -0.46992 -0.26387 -0.57008 -0.57826 67 2PX -0.10727 0.18212 0.03435 -0.01033 -0.01585 68 2PY -0.17239 -0.19589 0.00216 -0.03409 0.08313 69 2PZ 0.16638 0.01378 0.00169 0.08447 0.13576 70 3S -0.94607 1.63444 1.27654 2.13004 1.08023 71 3PX 0.47085 -0.43295 0.22153 0.13418 0.18754 72 3PY 1.85618 1.08444 0.14420 0.46748 -0.22594 73 3PZ -1.14204 0.23212 -0.57179 -0.77167 -0.74495 74 4XX -0.01240 0.01701 -0.00576 0.01749 0.06979 75 4YY -0.01803 -0.01081 -0.00345 -0.08734 -0.09302 76 4ZZ 0.06833 -0.06251 0.00046 0.00408 -0.03705 77 4XY -0.00523 0.08431 0.00271 -0.00979 -0.08907 78 4XZ -0.02141 0.00018 0.01906 0.01580 -0.02452 79 4YZ 0.00001 -0.00552 -0.00301 -0.06780 -0.03635 80 8 H 1S 0.04801 -0.31581 0.05790 0.01530 0.12035 81 2S 0.16490 -0.57640 -0.00128 -0.07527 0.11706 82 9 C 1S -0.01224 -0.01782 0.00086 -0.01794 -0.01859 83 2S -0.25295 -0.47012 0.26305 -0.57085 -0.57836 84 2PX 0.10735 0.18203 -0.03416 -0.01030 -0.01567 85 2PY -0.17231 0.19604 0.00236 0.03415 -0.08306 86 2PZ -0.16646 0.01391 -0.00165 0.08450 0.13565 87 3S 0.94565 1.63542 -1.27378 2.13350 1.08218 88 3PX -0.47147 -0.43188 -0.22188 0.13290 0.18641 89 3PY 1.85584 -1.08606 0.14276 -0.46759 0.22657 90 3PZ 1.14264 0.22980 0.57159 -0.76974 -0.74324 91 4XX 0.01241 0.01707 0.00578 0.01736 0.06965 92 4YY 0.01804 -0.01087 0.00340 -0.08738 -0.09299 93 4ZZ -0.06832 -0.06249 -0.00053 0.00414 -0.03695 94 4XY -0.00525 -0.08429 0.00266 0.00973 0.08908 95 4XZ 0.02143 0.00013 -0.01906 0.01594 -0.02440 96 4YZ 0.00002 0.00551 -0.00297 0.06793 0.03643 97 10 H 1S -0.04803 -0.31546 -0.05815 0.01410 0.11970 98 2S -0.16485 -0.57620 0.00068 -0.07625 0.11643 99 11 H 1S -0.12894 0.35152 0.02073 -0.06631 -0.18996 100 2S -0.19445 -0.08066 -0.07434 0.23492 0.12572 101 12 H 1S 0.12908 0.35143 -0.02040 -0.06643 -0.18960 102 2S 0.19402 -0.08094 0.07436 0.23504 0.12675 103 13 C 1S -0.00786 0.00179 0.00037 0.00452 -0.00752 104 2S -0.10833 0.30130 -0.00414 0.02715 -0.13473 105 2PX -0.05115 0.13011 -0.00556 0.11860 0.08269 106 2PY -0.00834 -0.01765 0.04177 -0.05594 -0.02278 107 2PZ 0.03554 -0.17461 -0.06265 0.13869 0.18877 108 3S 0.60012 -1.23033 -0.09752 -0.30944 0.71034 109 3PX 0.08924 0.17945 -0.07237 -0.32817 -0.46269 110 3PY 0.06810 0.11269 -0.38077 0.27677 -0.07476 111 3PZ -0.25785 0.08651 0.09177 -0.17437 -0.23284 112 4XX 0.01776 0.03248 0.00950 0.00154 -0.04843 113 4YY -0.00182 0.04878 -0.00450 -0.00920 -0.02337 114 4ZZ -0.03096 -0.04379 -0.01454 0.01683 0.05301 115 4XY -0.00477 -0.02492 -0.00663 0.01108 -0.03051 116 4XZ 0.00640 -0.06074 -0.00508 0.01924 -0.02581 117 4YZ -0.01707 0.09326 0.00056 -0.03603 -0.06470 118 14 H 1S 0.00981 -0.14397 0.03350 0.06522 0.01711 119 2S -0.17966 0.22765 -0.11801 0.28518 0.22272 120 15 H 1S -0.11746 -0.15197 -0.03953 0.04291 -0.02154 121 2S -0.05258 0.45538 0.05981 -0.12336 -0.38479 122 16 C 1S 0.00787 0.00179 -0.00038 0.00443 -0.00758 123 2S 0.10860 0.30126 0.00415 0.02608 -0.13551 124 2PX 0.05109 0.13018 0.00568 0.11804 0.08241 125 2PY -0.00836 0.01763 0.04176 0.05592 0.02273 126 2PZ -0.03554 -0.17459 0.06260 0.13870 0.18869 127 3S -0.60078 -1.23019 0.09720 -0.30571 0.71233 128 3PX -0.08913 0.17891 0.07248 -0.32517 -0.46100 129 3PY 0.06787 -0.11209 -0.38067 -0.27653 0.07604 130 3PZ 0.25781 0.08652 -0.09185 -0.17425 -0.23273 131 4XX -0.01776 0.03252 -0.00946 0.00127 -0.04858 132 4YY 0.00185 0.04884 0.00452 -0.00925 -0.02345 133 4ZZ 0.03096 -0.04390 0.01448 0.01696 0.05311 134 4XY -0.00476 0.02496 -0.00663 -0.01105 0.03057 135 4XZ -0.00641 -0.06069 0.00500 0.01925 -0.02584 136 4YZ -0.01708 -0.09321 0.00047 0.03600 0.06461 137 17 H 1S -0.00974 -0.14382 -0.03367 0.06437 0.01649 138 2S 0.17968 0.22762 0.11816 0.28364 0.22171 139 18 H 1S 0.11749 -0.15197 0.03937 0.04295 -0.02165 140 2S 0.05271 0.45527 -0.05964 -0.12424 -0.38552 141 19 C 1S 0.00000 -0.00528 0.00000 0.05229 -0.05104 142 2S -0.00005 -0.08709 -0.00005 0.81713 -0.78681 143 2PX -0.00003 0.22099 0.00013 0.16841 0.10870 144 2PY 0.16921 -0.00003 0.12322 0.00015 0.00007 145 2PZ -0.00003 -0.07487 0.00001 0.07343 0.00835 146 3S 0.00001 0.40735 0.00031 -1.40177 1.65165 147 3PX 0.00008 -0.15061 -0.00012 -0.15926 -0.25134 148 3PY -0.56966 0.00010 -0.52703 -0.00029 0.00005 149 3PZ 0.00013 0.12866 -0.00014 -0.58044 -0.19170 150 4XX -0.00001 -0.08737 -0.00004 0.02797 -0.20962 151 4YY -0.00002 0.02557 0.00005 0.10913 -0.00396 152 4ZZ 0.00001 0.02364 -0.00002 0.02927 0.03398 153 4XY 0.06239 0.00002 -0.05646 0.00011 0.00006 154 4XZ 0.00003 0.04285 0.00002 -0.07598 0.09117 155 4YZ 0.02627 0.00009 -0.19715 0.00010 0.00003 156 20 H 1S 0.00000 0.09883 0.00006 0.20890 0.00226 157 2S -0.00010 -0.27757 -0.00004 0.53698 -0.38019 158 21 H 1S 0.00002 0.14567 0.00005 0.09498 -0.08854 159 2S 0.00005 -0.23294 -0.00021 0.08046 -0.55426 160 22 O 1S 0.01097 0.00403 -0.00323 0.00410 0.00961 161 2S -0.21426 0.13384 -0.26005 -0.02688 0.20302 162 2PX 0.08262 0.13816 0.24239 -0.17326 0.12451 163 2PY -0.31256 -0.04453 -0.12081 -0.28184 0.23633 164 2PZ -0.23542 0.04137 0.32216 -0.12927 -0.05335 165 3S 0.27872 -0.21641 0.26778 0.14196 -0.58594 166 3PX -0.35648 -0.13194 -0.57850 0.22586 -0.11832 167 3PY 0.54136 -0.01248 0.34012 0.45906 -0.36198 168 3PZ 0.39162 0.02108 -0.40816 0.32259 0.16111 169 4XX -0.10170 0.05192 -0.01138 0.00716 0.13814 170 4YY 0.00610 -0.00952 -0.06244 0.02033 -0.06400 171 4ZZ -0.09340 0.06537 -0.15917 -0.07773 0.11554 172 4XY -0.02737 0.03284 -0.01445 0.04614 0.01557 173 4XZ -0.03503 -0.03613 0.11672 -0.02206 -0.01776 174 4YZ 0.01415 0.00333 0.02745 0.00966 -0.00054 175 23 O 1S -0.01097 0.00403 0.00323 0.00411 0.00963 176 2S 0.21430 0.13375 0.26015 -0.02657 0.20321 177 2PX -0.08242 0.13838 -0.24231 -0.17353 0.12455 178 2PY -0.31264 0.04463 -0.12072 0.28121 -0.23663 179 2PZ 0.23540 0.04176 -0.32201 -0.12885 -0.05328 180 3S -0.27887 -0.21644 -0.26782 0.14025 -0.58720 181 3PX 0.35611 -0.13237 0.57854 0.22594 -0.11884 182 3PY 0.54148 0.01217 0.34011 -0.45795 0.36250 183 3PZ -0.39160 0.02054 0.40801 0.32198 0.16116 184 4XX 0.10171 0.05195 0.01143 0.00742 0.13828 185 4YY -0.00610 -0.00952 0.06240 0.02037 -0.06395 186 4ZZ 0.09344 0.06525 0.15922 -0.07771 0.11555 187 4XY -0.02735 -0.03282 -0.01447 -0.04612 -0.01553 188 4XZ 0.03502 -0.03604 -0.11675 -0.02187 -0.01766 189 4YZ 0.01414 -0.00337 0.02747 -0.00962 0.00053 111 112 113 114 115 V V V V V Eigenvalues -- 1.14031 1.14810 1.19961 1.20299 1.25152 1 1 C 1S -0.00518 0.01875 0.00866 0.00211 0.01885 2 2S 0.36964 0.18734 0.42874 0.14715 0.48300 3 2PX 0.17553 0.01002 0.16677 0.05804 0.21610 4 2PY -0.20086 -0.00314 -0.01799 0.12797 0.09736 5 2PZ -0.08598 0.00373 -0.07332 0.13223 -0.01917 6 3S -1.25837 0.01956 -1.10784 0.62023 -0.80785 7 3PX -0.78989 -0.43441 0.21260 -0.25649 -0.69516 8 3PY 0.93652 0.09535 -0.00949 -0.77993 -0.39789 9 3PZ 1.11325 0.10244 -0.26720 -0.28299 0.27150 10 4XX -0.05006 0.04590 0.02252 0.01330 0.10472 11 4YY 0.00072 0.00136 0.08786 0.00773 0.00863 12 4ZZ 0.06052 0.03081 -0.11405 0.01234 -0.03675 13 4XY 0.00058 0.06568 0.11817 0.02087 -0.03182 14 4XZ -0.03237 -0.00402 -0.05456 -0.05100 0.01882 15 4YZ -0.05432 0.11573 -0.00848 0.02866 -0.08200 16 2 C 1S -0.00036 -0.03050 0.00052 -0.01806 -0.02271 17 2S 0.48384 -0.55146 0.17647 -0.14976 -0.44897 18 2PX -0.09385 -0.03411 -0.12303 0.06508 0.09823 19 2PY -0.23614 0.11121 0.12460 -0.37945 -0.02493 20 2PZ 0.07310 0.00468 -0.05063 0.04389 0.00613 21 3S -0.31314 2.12442 -0.56267 1.71506 0.84966 22 3PX 0.57950 0.31722 0.05053 -0.53674 -0.73395 23 3PY 0.44928 -0.55870 -0.54847 1.79523 0.18714 24 3PZ -0.25160 -0.07865 0.14645 -0.07781 0.55750 25 4XX -0.05126 -0.02264 -0.10429 0.06418 -0.02819 26 4YY 0.04496 -0.03282 0.08507 -0.13708 -0.00662 27 4ZZ 0.04503 -0.00934 0.01662 0.02777 -0.03849 28 4XY 0.04809 0.02069 -0.06518 0.00159 0.01037 29 4XZ -0.07627 0.04130 0.01728 -0.07279 -0.04166 30 4YZ 0.02980 -0.00382 0.00121 -0.06610 -0.02961 31 3 C 1S 0.00035 -0.03050 0.00098 0.01808 -0.02268 32 2S -0.48218 -0.55060 0.17963 0.14599 -0.44887 33 2PX 0.09351 -0.03422 -0.12443 -0.06193 0.09818 34 2PY -0.23632 -0.11090 -0.13448 -0.37613 0.02440 35 2PZ -0.07274 0.00470 -0.05182 -0.04277 0.00607 36 3S 0.30742 2.12355 -0.60622 -1.70166 0.84763 37 3PX -0.57802 0.31769 0.06328 0.53553 -0.73302 38 3PY 0.44698 0.55863 0.59406 1.78048 -0.18438 39 3PZ 0.24879 -0.07858 0.14876 0.07430 0.55827 40 4XX 0.05161 -0.02274 -0.10583 -0.06143 -0.02829 41 4YY -0.04499 -0.03271 0.08846 0.13485 -0.00644 42 4ZZ -0.04523 -0.00927 0.01585 -0.02811 -0.03851 43 4XY 0.04814 -0.02075 0.06519 -0.00014 -0.01028 44 4XZ 0.07612 0.04116 0.01924 0.07238 -0.04152 45 4YZ 0.02991 0.00378 -0.00282 -0.06604 0.02945 46 4 C 1S 0.00518 0.01874 0.00861 -0.00235 0.01886 47 2S -0.36869 0.18801 0.42429 -0.15872 0.48316 48 2PX -0.17539 0.01034 0.16503 -0.06248 0.21602 49 2PY -0.20101 0.00347 0.02113 0.12766 -0.09724 50 2PZ 0.08646 0.00369 -0.07663 -0.13035 -0.01920 51 3S 1.25901 0.01697 -1.12181 -0.59060 -0.81021 52 3PX 0.78833 -0.43536 0.21987 0.25182 -0.69427 53 3PY 0.93668 -0.09757 -0.00936 -0.78070 0.39565 54 3PZ -1.11278 0.10351 -0.26109 0.28932 0.27130 55 4XX 0.04979 0.04583 0.02219 -0.01399 0.10483 56 4YY -0.00067 0.00140 0.08764 -0.00998 0.00858 57 4ZZ -0.06023 0.03082 -0.11438 -0.00940 -0.03681 58 4XY 0.00088 -0.06566 -0.11761 0.02379 0.03188 59 4XZ 0.03226 -0.00409 -0.05319 0.05238 0.01884 60 4YZ -0.05454 -0.11566 0.00918 0.02828 0.08206 61 5 H 1S 0.34229 0.03358 -0.18038 -0.03658 0.08922 62 2S 0.10152 0.12928 0.30068 0.13184 0.52880 63 6 H 1S -0.34191 0.03391 -0.17964 0.04095 0.08904 64 2S -0.10162 0.12912 0.29694 -0.14007 0.52839 65 7 C 1S -0.00075 0.01033 -0.00783 0.01093 0.00997 66 2S -0.11995 0.38168 -0.00067 0.34126 0.07771 67 2PX 0.04016 -0.06512 -0.01229 0.12731 0.09264 68 2PY -0.04165 0.05388 -0.03350 -0.07505 -0.02310 69 2PZ -0.00593 0.00927 -0.02702 -0.15336 -0.07797 70 3S 0.77137 -1.15469 0.17845 0.03879 -0.64747 71 3PX -0.52534 -0.06363 -0.14347 -0.26593 -0.17535 72 3PY 0.21052 -0.16323 0.29200 -0.74059 -0.15659 73 3PZ 0.72239 0.39625 0.22072 0.98338 0.52294 74 4XX -0.04348 -0.01564 -0.00100 -0.03698 -0.03395 75 4YY -0.00518 0.04668 0.01647 0.01080 0.04266 76 4ZZ 0.02907 0.01733 -0.03707 0.06283 0.01599 77 4XY 0.02928 0.05038 0.01010 -0.01471 -0.14152 78 4XZ 0.05658 -0.00733 -0.07812 0.01021 -0.02796 79 4YZ -0.04885 0.05237 -0.01004 -0.03747 -0.00604 80 8 H 1S -0.36978 -0.07041 -0.13220 -0.06412 -0.01856 81 2S -0.32724 0.13703 -0.18929 -0.21373 -0.26579 82 9 C 1S 0.00068 0.01033 -0.00810 -0.01073 0.00991 83 2S 0.11776 0.38159 -0.00936 -0.34121 0.07628 84 2PX -0.04034 -0.06505 -0.01563 -0.12713 0.09264 85 2PY -0.04192 -0.05382 0.03155 -0.07606 0.02297 86 2PZ 0.00653 0.00926 -0.02305 0.15411 -0.07782 87 3S -0.76526 -1.15439 0.17726 -0.04294 -0.64476 88 3PX 0.52617 -0.06457 -0.13561 0.27013 -0.17617 89 3PY 0.21079 0.16233 -0.31028 -0.73225 0.15647 90 3PZ -0.72585 0.39763 0.19413 -0.98983 0.52285 91 4XX 0.04366 -0.01568 -0.00002 0.03705 -0.03389 92 4YY 0.00481 0.04667 0.01619 -0.01126 0.04271 93 4ZZ -0.02907 0.01735 -0.03869 -0.06191 0.01574 94 4XY 0.02950 -0.05045 -0.01042 -0.01454 0.14147 95 4XZ -0.05648 -0.00724 -0.07843 -0.00818 -0.02792 96 4YZ -0.04867 -0.05230 0.00902 -0.03768 0.00603 97 10 H 1S 0.37011 -0.07104 -0.12999 0.06764 -0.01889 98 2S 0.32788 0.13644 -0.18322 0.21911 -0.26620 99 11 H 1S 0.02267 -0.10226 0.12181 0.54097 -0.11294 100 2S 0.16313 0.03438 0.28963 0.84915 -0.30844 101 12 H 1S -0.02352 -0.10237 0.10803 -0.54389 -0.11389 102 2S -0.16238 0.03445 0.26784 -0.85588 -0.30978 103 13 C 1S -0.03028 0.02186 -0.02558 0.01320 -0.04969 104 2S -0.35222 0.37224 -0.41150 0.15546 -1.01080 105 2PX -0.15291 0.12477 0.10301 0.16714 0.18932 106 2PY -0.00312 -0.04696 -0.01608 -0.05158 -0.10148 107 2PZ -0.02812 -0.01100 -0.02810 -0.01939 -0.03559 108 3S 1.21944 -1.52916 0.93750 -1.47782 2.07760 109 3PX 0.84449 0.03126 -0.08688 -0.71229 -0.42331 110 3PY -0.28542 0.37110 -0.33509 -1.10555 -0.20821 111 3PZ 0.19088 -0.30362 -0.10037 -0.40781 0.15169 112 4XX -0.08627 0.00668 0.00670 0.07625 -0.05022 113 4YY -0.01135 0.03132 -0.03868 -0.01677 -0.08256 114 4ZZ 0.04046 0.02223 -0.03410 -0.04540 -0.02764 115 4XY -0.01959 -0.07477 -0.03816 -0.05537 0.01024 116 4XZ 0.00167 0.01786 -0.08417 0.00499 0.03984 117 4YZ 0.01183 0.01891 0.10192 0.04514 -0.05637 118 14 H 1S -0.29760 0.06914 -0.17721 0.11699 -0.17669 119 2S -0.48286 0.29232 -0.06614 0.24834 -0.14655 120 15 H 1S -0.00723 0.05980 -0.12060 -0.16768 -0.16712 121 2S -0.29470 0.16183 -0.32740 -0.08593 -0.35640 122 16 C 1S 0.03033 0.02181 -0.02588 -0.01248 -0.04970 123 2S 0.35303 0.37161 -0.41495 -0.14361 -1.01081 124 2PX 0.15353 0.12447 0.09882 -0.16992 0.18902 125 2PY -0.00284 0.04702 0.01476 -0.05215 0.10145 126 2PZ 0.02904 -0.01093 -0.02759 0.02021 -0.03546 127 3S -1.22209 -1.52678 0.97329 1.45126 2.07939 128 3PX -0.84644 0.03283 -0.06935 0.71456 -0.42212 129 3PY -0.28700 -0.37119 0.30670 -1.11395 0.20613 130 3PZ -0.19267 -0.30393 -0.08993 0.40959 0.15239 131 4XX 0.08616 0.00652 0.00485 -0.07628 -0.05035 132 4YY 0.01134 0.03134 -0.03816 0.01782 -0.08255 133 4ZZ -0.04019 0.02228 -0.03306 0.04628 -0.02750 134 4XY -0.01945 0.07478 0.03679 -0.05642 -0.01038 135 4XZ -0.00153 0.01789 -0.08424 -0.00295 0.03984 136 4YZ 0.01220 -0.01891 -0.10076 0.04765 0.05644 137 17 H 1S 0.29819 0.06872 -0.17986 -0.11216 -0.17686 138 2S 0.48482 0.29157 -0.07205 -0.24622 -0.14686 139 18 H 1S 0.00753 0.05975 -0.11620 0.17086 -0.16677 140 2S 0.29393 0.16116 -0.32479 0.09455 -0.35613 141 19 C 1S 0.00005 0.00539 -0.03741 0.00044 0.03728 142 2S 0.00076 0.08092 -0.59456 0.00689 0.59561 143 2PX 0.00045 0.04543 -0.08257 0.00101 -0.02471 144 2PY -0.08543 0.00010 0.00064 0.05379 0.00005 145 2PZ 0.00002 -0.04805 0.14547 -0.00181 -0.07806 146 3S -0.00123 -0.28460 1.69004 -0.02009 -1.71804 147 3PX -0.00051 -0.17374 -0.16501 0.00209 -0.00840 148 3PY 0.01211 -0.00014 -0.00382 -0.28570 0.00011 149 3PZ -0.00121 -0.44330 -0.52646 0.00665 0.40232 150 4XX -0.00027 -0.12851 0.07260 -0.00101 0.05274 151 4YY 0.00020 0.02213 -0.06307 0.00081 -0.03785 152 4ZZ 0.00016 0.09975 -0.04302 0.00052 0.04174 153 4XY -0.06629 0.00003 -0.00019 -0.01341 -0.00001 154 4XZ -0.00001 -0.03801 -0.13924 0.00184 -0.00377 155 4YZ -0.02376 -0.00004 -0.00001 -0.00205 -0.00009 156 20 H 1S 0.00053 0.20211 -0.14659 0.00175 0.08967 157 2S 0.00044 -0.00238 -0.04612 0.00035 0.07204 158 21 H 1S 0.00012 -0.07463 -0.30367 0.00373 0.18728 159 2S -0.00029 0.00452 -0.38841 0.00464 0.39045 160 22 O 1S 0.00897 0.01450 -0.01739 0.00177 -0.00470 161 2S 0.11394 0.20069 -0.30244 0.06392 0.07028 162 2PX -0.03307 -0.04156 -0.33716 0.15918 0.16404 163 2PY 0.19421 0.02494 0.04910 -0.05799 -0.05318 164 2PZ 0.02487 -0.47684 -0.02133 -0.02992 -0.05156 165 3S -0.70790 -0.59076 0.72194 0.01997 0.08741 166 3PX -0.18272 -0.04954 0.87761 -0.28499 -0.39515 167 3PY -0.34176 0.01316 -0.07691 0.17385 0.05116 168 3PZ 0.03734 0.90228 -0.09448 0.13823 0.15851 169 4XX 0.07150 0.10877 -0.13957 0.02968 -0.05573 170 4YY 0.02410 0.02555 -0.03856 0.02755 0.05014 171 4ZZ 0.02290 0.04177 -0.07921 -0.01766 0.02726 172 4XY -0.01211 0.05388 -0.00829 -0.02293 -0.00478 173 4XZ 0.04914 -0.00474 0.04052 -0.03589 -0.03432 174 4YZ -0.01632 0.09887 0.05367 0.03814 0.03924 175 23 O 1S -0.00889 0.01452 -0.01743 -0.00132 -0.00471 176 2S -0.11303 0.20102 -0.30395 -0.05618 0.07011 177 2PX 0.03302 -0.04170 -0.34117 -0.15057 0.16415 178 2PY 0.19466 -0.02518 -0.05047 -0.05709 0.05316 179 2PZ -0.02600 -0.47684 -0.02052 0.03058 -0.05148 180 3S 0.70549 -0.59209 0.72155 -0.03878 0.08818 181 3PX 0.18237 -0.04957 0.88505 0.26265 -0.39537 182 3PY -0.34271 -0.01268 0.08112 0.17248 -0.05085 183 3PZ -0.03474 0.90240 -0.09819 -0.13612 0.15835 184 4XX -0.07092 0.10889 -0.14028 -0.02595 -0.05589 185 4YY -0.02405 0.02566 -0.03925 -0.02670 0.05010 186 4ZZ -0.02279 0.04187 -0.07875 0.01972 0.02730 187 4XY -0.01235 -0.05388 0.00766 -0.02312 0.00483 188 4XZ -0.04929 -0.00475 0.04141 0.03491 -0.03439 189 4YZ -0.01644 -0.09882 -0.05271 0.03957 -0.03913 116 117 118 119 120 V V V V V Eigenvalues -- 1.28995 1.31433 1.32931 1.39992 1.41503 1 1 C 1S -0.02562 -0.00959 -0.00971 -0.00080 -0.01112 2 2S -0.35311 0.21737 -0.22765 -0.05456 -0.43073 3 2PX 0.03955 0.04224 -0.06764 -0.08509 -0.15602 4 2PY -0.01678 -0.00708 -0.03189 -0.04326 -0.06703 5 2PZ -0.11216 0.13179 -0.11000 0.07895 -0.05166 6 3S 1.89926 -0.80394 0.30303 0.11916 1.17185 7 3PX -0.59204 0.81502 -0.07508 0.22839 0.18399 8 3PY -1.30724 -0.56587 0.00386 0.15268 -0.37613 9 3PZ 0.68018 -1.35568 0.26565 -0.22053 0.27958 10 4XX -0.12555 -0.07906 -0.15454 0.20362 0.06940 11 4YY 0.01034 0.00532 0.00760 0.02282 0.01302 12 4ZZ 0.09124 0.00624 0.08744 -0.24562 -0.08060 13 4XY 0.02495 0.01119 -0.24791 -0.05570 0.02212 14 4XZ 0.04600 0.02116 0.11900 0.01116 0.06162 15 4YZ 0.00480 0.00069 -0.02436 -0.07454 0.00696 16 2 C 1S -0.00267 -0.00524 0.01336 0.00483 0.00688 17 2S -0.03680 0.26589 0.15232 0.06324 -0.12601 18 2PX -0.00625 -0.11119 -0.03435 -0.01705 0.01388 19 2PY -0.04641 -0.05516 -0.02078 0.03408 0.07716 20 2PZ -0.03074 0.07823 -0.00736 0.02803 0.19221 21 3S -0.03267 -0.98410 -0.49652 -0.11688 2.03428 22 3PX -0.15694 0.18294 -0.03391 0.40168 0.52372 23 3PY 0.85743 0.43088 -0.16298 -0.50108 -1.92282 24 3PZ 0.02104 -0.94173 0.21896 -0.51201 -0.42141 25 4XX -0.02096 0.00189 -0.06973 0.17003 0.04009 26 4YY -0.03068 -0.01263 0.03479 0.01987 0.10293 27 4ZZ 0.03154 -0.01539 0.02077 -0.18115 -0.09085 28 4XY 0.07055 -0.04541 0.09542 0.10107 0.21617 29 4XZ -0.01301 -0.04325 -0.06418 -0.11978 -0.06583 30 4YZ -0.02543 -0.02120 -0.02059 -0.05690 -0.04076 31 3 C 1S 0.00268 0.00522 0.01338 0.00487 -0.00688 32 2S 0.03720 -0.26591 0.15219 0.06319 0.12598 33 2PX 0.00614 0.11112 -0.03422 -0.01704 -0.01390 34 2PY -0.04652 -0.05504 0.02072 -0.03432 0.07728 35 2PZ 0.03078 -0.07825 -0.00740 0.02847 -0.19213 36 3S 0.03177 0.98457 -0.49549 -0.11285 -2.03353 37 3PX 0.15780 -0.18290 -0.03433 0.40279 -0.52211 38 3PY 0.85791 0.42989 0.16377 0.50617 -1.92277 39 3PZ -0.02200 0.94145 0.22024 -0.51276 0.41992 40 4XX 0.02099 -0.00189 -0.06968 0.17013 -0.03982 41 4YY 0.03077 0.01259 0.03478 0.02010 -0.10288 42 4ZZ -0.03158 0.01542 0.02082 -0.18134 0.09055 43 4XY 0.07058 -0.04537 -0.09543 -0.10154 0.21596 44 4XZ 0.01309 0.04330 -0.06413 -0.12004 0.06571 45 4YZ -0.02542 -0.02124 0.02056 0.05701 -0.04070 46 4 C 1S 0.02561 0.00959 -0.00970 -0.00084 0.01111 47 2S 0.35289 -0.21700 -0.22791 -0.05570 0.43036 48 2PX -0.03964 -0.04211 -0.06780 -0.08545 0.15563 49 2PY -0.01670 -0.00718 0.03188 0.04346 -0.06694 50 2PZ 0.11221 -0.13162 -0.11012 0.07875 0.05174 51 3S -1.89913 0.80349 0.30349 0.12222 -1.17142 52 3PX 0.59280 -0.81524 -0.07530 0.22869 -0.18323 53 3PY -1.30747 -0.56578 -0.00468 -0.15193 -0.37637 54 3PZ -0.68100 1.35542 0.26663 -0.21944 -0.28015 55 4XX 0.12550 0.07918 -0.15440 0.20381 -0.06875 56 4YY -0.01031 -0.00532 0.00755 0.02282 -0.01299 57 4ZZ -0.09128 -0.00631 0.08741 -0.24581 0.07986 58 4XY 0.02485 0.01104 0.24787 0.05563 0.02261 59 4XZ -0.04607 -0.02129 0.11903 0.01130 -0.06145 60 4YZ 0.00474 0.00070 0.02431 0.07458 0.00737 61 5 H 1S 0.19122 -0.11289 0.10671 -0.01375 0.02718 62 2S 0.28867 -0.20137 0.01903 -0.17488 0.02169 63 6 H 1S -0.19139 0.11287 0.10670 -0.01367 -0.02716 64 2S -0.28917 0.20147 0.01916 -0.17477 -0.02215 65 7 C 1S 0.03119 -0.02920 0.00907 -0.00359 0.04953 66 2S 0.67392 -0.56105 0.32286 0.03698 0.90298 67 2PX -0.18861 0.05145 -0.03618 0.05429 0.12237 68 2PY -0.03635 -0.05316 -0.07039 -0.06913 0.02595 69 2PZ 0.04538 0.00438 -0.09300 0.00743 -0.07044 70 3S -1.60151 2.59945 -0.33402 0.51296 -5.14098 71 3PX 1.06446 -0.20935 -0.00226 -0.16842 -1.04435 72 3PY -0.11291 0.12583 0.20115 0.53396 2.77041 73 3PZ -1.10858 -0.28958 0.31135 0.08992 2.23216 74 4XX -0.05952 -0.00898 -0.14621 -0.06629 -0.11375 75 4YY 0.01018 -0.01268 0.05376 -0.02263 -0.01074 76 4ZZ 0.11232 -0.03846 0.07480 0.10880 0.15344 77 4XY 0.00803 -0.00971 0.00615 -0.10969 0.02325 78 4XZ -0.04927 0.01273 0.05170 0.19389 0.16047 79 4YZ 0.04933 -0.04444 -0.02242 -0.00902 0.02008 80 8 H 1S 0.44739 -0.19546 -0.05016 -0.14845 -0.38550 81 2S 0.73931 -0.30771 -0.06928 -0.15409 -0.72775 82 9 C 1S -0.03122 0.02919 0.00909 -0.00346 -0.04953 83 2S -0.67429 0.56057 0.32340 0.03938 -0.90284 84 2PX 0.18857 -0.05141 -0.03615 0.05452 -0.12237 85 2PY -0.03631 -0.05326 0.07035 0.06909 0.02596 86 2PZ -0.04524 -0.00425 -0.09308 0.00731 0.07047 87 3S 1.60302 -2.59880 -0.33698 0.49965 5.14155 88 3PX -1.06433 0.20941 -0.00267 -0.17053 1.04334 89 3PY -0.11396 0.12619 -0.20145 -0.54115 2.77077 90 3PZ 1.10781 0.28896 0.31282 0.09496 -2.23154 91 4XX 0.05963 0.00914 -0.14618 -0.06665 0.11368 92 4YY -0.01030 0.01262 0.05376 -0.02260 0.01066 93 4ZZ -0.11234 0.03836 0.07482 0.10922 -0.15326 94 4XY 0.00788 -0.00975 -0.00624 0.10956 0.02358 95 4XZ 0.04929 -0.01281 0.05169 0.19432 -0.16013 96 4YZ 0.04934 -0.04446 0.02241 0.00898 0.02014 97 10 H 1S -0.44745 0.19560 -0.05026 -0.14933 0.38539 98 2S -0.73912 0.30788 -0.06951 -0.15569 0.72773 99 11 H 1S 0.23828 0.03862 0.16176 0.15281 -0.25620 100 2S 0.29086 -0.01311 0.04420 0.21608 -0.48495 101 12 H 1S -0.23816 -0.03888 0.16161 0.15209 0.25641 102 2S -0.29041 0.01285 0.04405 0.21471 0.48494 103 13 C 1S -0.00224 0.01046 -0.02369 0.01804 -0.01161 104 2S -0.15579 0.22418 -0.47522 0.19974 -0.13311 105 2PX -0.01336 0.05941 0.04665 -0.11354 0.05471 106 2PY 0.01831 0.01184 -0.04037 0.04614 -0.00467 107 2PZ -0.13748 0.03569 -0.06041 -0.09433 0.16667 108 3S -0.07775 -0.78941 0.98413 -0.80266 1.66341 109 3PX 0.34019 -0.60474 -0.12091 0.40403 -1.03445 110 3PY -0.33675 -0.56090 -0.15514 0.11238 0.09488 111 3PZ 0.32099 -0.25688 0.20566 0.07712 -0.34444 112 4XX -0.05252 0.05320 0.02878 -0.14516 0.08964 113 4YY -0.01894 0.00319 -0.02688 0.03320 -0.00981 114 4ZZ 0.04483 -0.04358 -0.05755 0.12910 -0.07441 115 4XY -0.03375 -0.02314 0.08173 -0.06346 0.02822 116 4XZ -0.02053 0.01875 0.06611 0.05469 -0.08536 117 4YZ 0.01580 -0.00517 -0.02221 -0.16992 0.04766 118 14 H 1S -0.08399 0.14724 -0.10333 0.09522 0.10461 119 2S -0.22136 0.20793 -0.16671 -0.15210 0.24688 120 15 H 1S 0.02935 -0.07095 -0.08847 0.10225 -0.19914 121 2S 0.03019 0.04838 -0.03604 0.18995 -0.32878 122 16 C 1S 0.00230 -0.01043 -0.02367 0.01801 0.01168 123 2S 0.15699 -0.22361 -0.47510 0.19943 0.13421 124 2PX 0.01319 -0.05943 0.04665 -0.11341 -0.05508 125 2PY 0.01815 0.01181 0.04045 -0.04609 -0.00476 126 2PZ 0.13756 -0.03557 -0.06033 -0.09397 -0.16679 127 3S 0.07490 0.78823 0.98379 -0.79867 -1.66639 128 3PX -0.33963 0.60480 -0.12073 0.40188 1.03552 129 3PY -0.33703 -0.56118 0.15432 -0.11291 0.09436 130 3PZ -0.32161 0.25646 0.20553 0.07634 0.34470 131 4XX 0.05256 -0.05312 0.02880 -0.14500 -0.08992 132 4YY 0.01901 -0.00316 -0.02691 0.03308 0.00995 133 4ZZ -0.04476 0.04354 -0.05751 0.12907 0.07464 134 4XY -0.03367 -0.02316 -0.08179 0.06330 0.02816 135 4XZ 0.02046 -0.01884 0.06611 0.05444 0.08542 136 4YZ 0.01572 -0.00530 0.02222 0.16978 0.04792 137 17 H 1S 0.08422 -0.14708 -0.10328 0.09542 -0.10423 138 2S 0.22165 -0.20767 -0.16662 -0.15156 -0.24713 139 18 H 1S -0.02916 0.07104 -0.08837 0.10180 0.19956 140 2S -0.02991 -0.04833 -0.03603 0.18922 0.32940 141 19 C 1S -0.00003 0.00002 -0.02261 -0.01888 -0.00003 142 2S -0.00042 0.00032 -0.45072 -0.20959 -0.00039 143 2PX -0.00009 0.00000 0.11655 0.01168 0.00004 144 2PY 0.06291 0.20294 0.00012 0.00001 0.01398 145 2PZ 0.00002 0.00002 0.00350 0.00146 0.00002 146 3S 0.00096 -0.00089 1.47718 0.84510 0.00153 147 3PX 0.00011 -0.00006 -0.16327 0.00643 -0.00008 148 3PY 0.55240 1.22076 0.00072 -0.00019 0.18472 149 3PZ -0.00002 0.00014 -0.36963 -0.17739 -0.00047 150 4XX 0.00003 0.00010 -0.23552 0.00776 -0.00004 151 4YY -0.00002 -0.00004 0.17131 -0.04015 -0.00004 152 4ZZ -0.00005 -0.00002 0.03099 0.03386 0.00008 153 4XY 0.03095 0.13709 0.00008 -0.00002 0.02982 154 4XZ 0.00000 -0.00009 0.13755 -0.10838 -0.00016 155 4YZ -0.13780 -0.16012 -0.00002 0.00001 -0.02511 156 20 H 1S -0.00010 0.00003 -0.00084 -0.07501 -0.00011 157 2S -0.00008 0.00012 -0.13069 -0.10668 -0.00012 158 21 H 1S -0.00014 0.00009 -0.15787 -0.12183 -0.00025 159 2S -0.00010 0.00016 -0.42764 -0.09760 -0.00026 160 22 O 1S 0.01584 0.00318 0.02313 0.00411 0.00571 161 2S 0.08166 0.05092 0.16127 0.02981 0.03197 162 2PX -0.29727 -0.40094 -0.13415 -0.09169 -0.05729 163 2PY -0.01087 -0.20444 0.03455 0.00212 -0.00034 164 2PZ -0.07458 0.22283 -0.06886 -0.01144 0.00971 165 3S -0.80733 0.25147 -0.83326 -0.12404 -0.28194 166 3PX 0.53926 1.42004 0.30928 0.27709 0.10584 167 3PY 0.26365 0.57043 0.09605 0.04473 0.07885 168 3PZ 0.05242 -0.70380 0.10763 0.09001 -0.02530 169 4XX 0.09905 0.02082 0.20352 -0.15970 -0.04847 170 4YY 0.03528 0.10567 -0.14793 0.01979 0.02453 171 4ZZ -0.03101 -0.08120 0.14089 0.16698 0.06239 172 4XY 0.07201 0.05409 0.10634 0.07778 0.06260 173 4XZ 0.09997 -0.01058 0.03842 -0.05986 0.01864 174 4YZ 0.03432 0.00594 -0.09228 0.11408 0.03457 175 23 O 1S -0.01586 -0.00319 0.02311 0.00413 -0.00569 176 2S -0.08197 -0.05098 0.16106 0.02988 -0.03190 177 2PX 0.29708 0.40100 -0.13366 -0.09182 0.05691 178 2PY -0.01098 -0.20424 -0.03478 -0.00220 -0.00034 179 2PZ 0.07473 -0.22288 -0.06903 -0.01145 -0.00982 180 3S 0.80802 -0.25089 -0.83284 -0.12495 0.28146 181 3PX -0.53872 -1.42024 0.30776 0.27722 -0.10476 182 3PY 0.26386 0.57013 -0.09532 -0.04476 0.07863 183 3PZ -0.05283 0.70409 0.10822 0.09004 0.02577 184 4XX -0.09915 -0.02101 0.20348 -0.15981 0.04792 185 4YY -0.03535 -0.10547 -0.14814 0.01984 -0.02456 186 4ZZ 0.03095 0.08108 0.14095 0.16715 -0.06170 187 4XY 0.07207 0.05414 -0.10626 -0.07795 0.06229 188 4XZ -0.09991 0.01052 0.03846 -0.05977 -0.01882 189 4YZ 0.03435 0.00579 0.09219 -0.11418 0.03421 121 122 123 124 125 V V V V V Eigenvalues -- 1.44139 1.46297 1.48673 1.53314 1.56384 1 1 C 1S 0.00938 0.01923 -0.00277 0.01315 -0.01256 2 2S 0.16041 0.27599 -0.12749 0.33369 0.03113 3 2PX 0.10318 0.06932 -0.01679 0.10650 0.04718 4 2PY -0.01884 -0.00384 -0.04228 0.03983 0.00253 5 2PZ 0.07021 0.06907 -0.05210 0.06971 -0.04362 6 3S -0.41337 -0.81574 1.20696 -0.77884 -0.89553 7 3PX -0.04816 0.02197 -0.33416 -0.07961 1.05692 8 3PY -0.07473 -0.27784 -0.99051 -0.31445 -0.25537 9 3PZ -0.12779 -0.24077 0.70345 -0.15223 -0.30036 10 4XX -0.18101 0.01174 -0.06913 0.01364 0.00236 11 4YY 0.04350 0.05877 0.01656 0.05111 0.00535 12 4ZZ 0.12290 -0.08187 0.08146 -0.09640 -0.08967 13 4XY 0.25743 0.01952 -0.04593 0.00809 -0.00885 14 4XZ -0.09084 0.02201 0.01313 -0.01934 0.01456 15 4YZ 0.20779 -0.03222 -0.03902 -0.04745 -0.03628 16 2 C 1S -0.01078 -0.04231 0.00030 -0.01459 0.02193 17 2S -0.09068 -0.48610 -0.14069 -0.06198 0.41657 18 2PX 0.03342 0.06891 0.13454 0.03968 -0.07318 19 2PY 0.08537 -0.04512 -0.02387 -0.03547 -0.06145 20 2PZ 0.06349 0.06734 0.02452 0.01694 -0.04956 21 3S 0.16491 1.73935 -0.22128 0.14371 -1.51025 22 3PX 0.13939 0.09156 -0.04237 -0.67336 -0.29074 23 3PY -0.35244 0.33648 0.46214 0.54041 0.83431 24 3PZ -0.42327 -0.09720 -0.35545 0.51694 0.25116 25 4XX 0.04852 -0.13961 0.10985 -0.02550 -0.00829 26 4YY 0.08158 0.01968 -0.02668 -0.00021 -0.01448 27 4ZZ -0.14015 0.07061 -0.06683 0.01342 -0.00634 28 4XY 0.13862 0.18336 0.12808 0.03942 -0.08380 29 4XZ -0.10008 -0.10618 -0.06123 0.05436 -0.08713 30 4YZ -0.01125 0.16330 0.02036 -0.03372 -0.07282 31 3 C 1S -0.01078 -0.04230 -0.00029 -0.01461 -0.02189 32 2S -0.09045 -0.48606 0.14063 -0.06235 -0.41614 33 2PX 0.03347 0.06895 -0.13449 0.03966 0.07310 34 2PY -0.08526 0.04516 -0.02392 0.03542 -0.06151 35 2PZ 0.06325 0.06747 -0.02452 0.01704 0.04948 36 3S 0.16224 1.73996 0.22131 0.14591 1.50908 37 3PX 0.13866 0.09201 0.04242 -0.67291 0.29118 38 3PY 0.35019 -0.33608 0.46218 -0.53952 0.83511 39 3PZ -0.42252 -0.09801 0.35557 0.51696 -0.25111 40 4XX 0.04852 -0.13947 -0.10991 -0.02562 0.00836 41 4YY 0.08140 0.01969 0.02674 -0.00022 0.01450 42 4ZZ -0.14002 0.07050 0.06686 0.01357 0.00627 43 4XY -0.13840 -0.18352 0.12803 -0.03945 -0.08392 44 4XZ -0.10008 -0.10619 0.06124 0.05451 0.08706 45 4YZ 0.01121 -0.16331 0.02027 0.03368 -0.07278 46 4 C 1S 0.00937 0.01921 0.00278 0.01315 0.01252 47 2S 0.16068 0.27575 0.12743 0.33369 -0.03154 48 2PX 0.10335 0.06928 0.01677 0.10649 -0.04726 49 2PY 0.01875 0.00384 -0.04221 -0.03985 0.00258 50 2PZ 0.07022 0.06908 0.05211 0.06974 0.04355 51 3S -0.41379 -0.81441 -1.20648 -0.77851 0.89703 52 3PX -0.04858 0.02193 0.33419 -0.08015 -1.05678 53 3PY 0.07441 0.27869 -0.99082 0.31453 -0.25610 54 3PZ -0.12767 -0.24056 -0.70376 -0.15205 0.30056 55 4XX -0.18114 0.01174 0.06923 0.01370 -0.00240 56 4YY 0.04359 0.05877 -0.01657 0.05109 -0.00539 57 4ZZ 0.12292 -0.08188 -0.08152 -0.09642 0.08973 58 4XY -0.25738 -0.01954 -0.04606 -0.00812 -0.00881 59 4XZ -0.09094 0.02202 -0.01317 -0.01934 -0.01464 60 4YZ -0.20782 0.03224 -0.03909 0.04748 -0.03631 61 5 H 1S 0.06375 0.13116 0.18130 0.10245 0.01958 62 2S -0.01710 0.03502 0.29915 0.13994 0.07210 63 6 H 1S 0.06370 0.13118 -0.18142 0.10247 -0.01986 64 2S -0.01705 0.03514 -0.29940 0.14003 -0.07234 65 7 C 1S -0.00266 0.00161 -0.00073 0.00375 -0.00230 66 2S -0.00524 -0.17459 -0.16638 -0.13254 0.11653 67 2PX 0.07814 -0.07070 0.03907 0.04426 -0.05905 68 2PY -0.04393 0.08790 0.00475 0.07030 -0.02258 69 2PZ 0.03096 0.13657 0.06152 0.19857 -0.01883 70 3S 0.38120 -0.40449 0.87280 -0.51665 0.51443 71 3PX -0.17769 0.07266 0.38932 0.20660 0.36270 72 3PY 0.41853 -0.51572 -0.28483 -0.59115 -0.27538 73 3PZ 0.15155 -0.20502 -0.87044 -0.27115 -0.38589 74 4XX -0.14196 -0.03447 -0.01581 -0.09025 -0.08192 75 4YY 0.01129 0.00709 -0.00374 -0.06483 -0.00014 76 4ZZ 0.14467 0.02635 0.04306 0.18489 0.05804 77 4XY -0.04860 -0.24117 -0.02044 0.40929 -0.02205 78 4XZ 0.18514 0.06327 0.10521 0.04773 -0.03189 79 4YZ 0.05618 -0.00897 0.02362 0.26783 -0.01043 80 8 H 1S -0.17146 0.07845 0.16846 0.07815 0.04434 81 2S -0.16504 0.23298 0.28860 0.28764 0.17288 82 9 C 1S -0.00271 0.00163 0.00072 0.00376 0.00230 83 2S -0.00618 -0.17431 0.16629 -0.13230 -0.11640 84 2PX 0.07797 -0.07057 -0.03910 0.04430 0.05907 85 2PY 0.04397 -0.08796 0.00472 -0.07035 -0.02248 86 2PZ 0.03105 0.13649 -0.06154 0.19849 0.01871 87 3S 0.38693 -0.40587 -0.87272 -0.51869 -0.51397 88 3PX -0.17620 0.07199 -0.38927 0.20563 -0.36284 89 3PY -0.41530 0.51448 -0.28513 0.59070 -0.27617 90 3PZ 0.14879 -0.20414 0.87032 -0.26943 0.38598 91 4XX -0.14187 -0.03466 0.01591 -0.08997 0.08197 92 4YY 0.01136 0.00721 0.00374 -0.06493 0.00010 93 4ZZ 0.14450 0.02644 -0.04316 0.18470 -0.05805 94 4XY 0.04852 0.24113 -0.02018 -0.40937 -0.02182 95 4XZ 0.18500 0.06343 -0.10525 0.04764 0.03194 96 4YZ -0.05614 0.00898 0.02369 -0.26787 -0.01022 97 10 H 1S -0.17097 0.07825 -0.16846 0.07793 -0.04441 98 2S -0.16407 0.23259 -0.28859 0.28717 -0.17311 99 11 H 1S -0.02410 -0.24029 0.04481 -0.18981 0.06573 100 2S 0.15794 -0.32283 0.17385 -0.22263 0.12618 101 12 H 1S -0.02383 -0.24032 -0.04478 -0.18988 -0.06543 102 2S 0.15856 -0.32289 -0.17379 -0.22283 -0.12573 103 13 C 1S 0.00348 0.03314 -0.01576 -0.01335 0.03624 104 2S -0.11511 0.38850 -0.20399 -0.17955 0.45650 105 2PX 0.07361 0.02901 -0.01026 -0.04527 0.07828 106 2PY -0.04553 0.03212 0.00601 -0.05147 -0.04414 107 2PZ -0.06991 0.03211 -0.05657 0.09615 0.00787 108 3S -0.29936 -1.21867 0.51970 0.88417 -2.30597 109 3PX 0.06958 0.05408 0.12700 -0.23090 -0.02767 110 3PY 0.16015 0.32914 -0.15343 -0.14704 -0.25761 111 3PZ 0.04680 -0.26516 0.23758 0.04797 -0.35598 112 4XX -0.05388 0.20151 -0.01897 -0.00383 0.06819 113 4YY 0.00678 0.03582 -0.01414 0.05409 -0.00586 114 4ZZ 0.05472 -0.19882 0.00879 -0.05608 -0.03928 115 4XY -0.08466 0.17026 -0.01874 0.15775 -0.02860 116 4XZ 0.03511 -0.03494 -0.02772 0.13544 0.05157 117 4YZ -0.06338 0.19537 0.03716 -0.05808 0.03334 118 14 H 1S -0.02726 0.16909 -0.10071 -0.00142 0.13367 119 2S 0.02044 0.16206 -0.18068 -0.01087 0.27951 120 15 H 1S 0.02529 0.12225 -0.02464 -0.05445 0.07914 121 2S 0.06240 0.09207 0.00523 -0.14040 0.19864 122 16 C 1S 0.00349 0.03313 0.01576 -0.01336 -0.03624 123 2S -0.11498 0.38834 0.20410 -0.17976 -0.45639 124 2PX 0.07351 0.02909 0.01028 -0.04533 -0.07833 125 2PY 0.04556 -0.03212 0.00594 0.05139 -0.04419 126 2PZ -0.07014 0.03215 0.05657 0.09620 -0.00796 127 3S -0.30136 -1.21781 -0.51998 0.88568 2.30564 128 3PX 0.07110 0.05342 -0.12697 -0.23128 0.02782 129 3PY -0.16010 -0.32876 -0.15334 0.14675 -0.25767 130 3PZ 0.04732 -0.26538 -0.23777 0.04801 0.35587 131 4XX -0.05406 0.20160 0.01904 -0.00387 -0.06814 132 4YY 0.00678 0.03590 0.01410 0.05402 0.00581 133 4ZZ 0.05490 -0.19901 -0.00881 -0.05597 0.03928 134 4XY 0.08466 -0.17021 -0.01877 -0.15784 -0.02863 135 4XZ 0.03520 -0.03492 0.02763 0.13536 -0.05162 136 4YZ 0.06342 -0.19533 0.03707 0.05822 0.03328 137 17 H 1S -0.02740 0.16915 0.10076 -0.00139 -0.13365 138 2S 0.02003 0.16224 0.18073 -0.01090 -0.27961 139 18 H 1S 0.02554 0.12212 0.02465 -0.05456 -0.07915 140 2S 0.06286 0.09189 -0.00523 -0.14055 -0.19853 141 19 C 1S -0.01050 -0.02737 0.00001 -0.02243 0.00002 142 2S -0.19015 -0.35418 0.00012 -0.27250 0.00022 143 2PX -0.00546 0.03562 -0.00002 0.01995 -0.00005 144 2PY 0.00005 -0.00007 0.11158 -0.00006 -0.10500 145 2PZ -0.03036 -0.03289 0.00003 -0.03929 0.00002 146 3S 0.72214 1.57200 -0.00068 1.25896 -0.00116 147 3PX 0.29692 0.24147 -0.00012 0.27723 -0.00023 148 3PY 0.00029 -0.00028 0.38365 -0.00021 -0.20248 149 3PZ 0.30794 0.08597 0.00003 0.16462 -0.00011 150 4XX 0.03062 -0.01196 0.00000 0.00891 0.00000 151 4YY 0.05456 0.04023 -0.00008 0.01871 -0.00006 152 4ZZ -0.08915 -0.02025 0.00007 -0.01474 0.00004 153 4XY 0.00004 -0.00006 0.23559 0.00002 0.06827 154 4XZ 0.06496 -0.01298 -0.00001 -0.01879 0.00000 155 4YZ 0.00000 0.00000 0.45727 0.00017 0.21560 156 20 H 1S -0.08101 -0.15983 0.00004 -0.15848 0.00013 157 2S -0.17370 -0.25742 0.00009 -0.22671 0.00017 158 21 H 1S 0.02381 -0.11253 0.00005 -0.07446 0.00008 159 2S 0.02663 -0.10812 0.00006 -0.02861 0.00005 160 22 O 1S -0.00034 0.00207 0.02341 0.00644 -0.05018 161 2S 0.02724 0.05431 0.35122 0.11944 -0.92108 162 2PX 0.00332 -0.07243 -0.02439 -0.02788 -0.09152 163 2PY -0.02777 -0.06615 -0.11357 -0.04310 0.15020 164 2PZ 0.10075 0.06318 0.09499 0.06282 0.11090 165 3S -0.09091 -0.14506 -1.13341 -0.31031 2.50908 166 3PX 0.10178 0.45827 0.01326 0.28573 0.39475 167 3PY 0.13772 0.28343 0.45100 0.26286 -0.50105 168 3PZ -0.37365 -0.27380 -0.29527 -0.23724 -0.52197 169 4XX 0.16974 -0.02405 0.02033 -0.02807 -0.35101 170 4YY 0.02401 -0.00753 0.17645 0.02911 -0.34550 171 4ZZ -0.18458 0.07007 0.08358 0.08704 0.02096 172 4XY -0.06186 0.05490 -0.10327 0.04242 -0.03628 173 4XZ 0.04304 -0.02502 -0.15567 -0.04486 0.13260 174 4YZ -0.10338 0.01746 -0.29789 0.03474 -0.18433 175 23 O 1S -0.00035 0.00209 -0.02343 0.00646 0.05017 176 2S 0.02712 0.05456 -0.35133 0.11983 0.92088 177 2PX 0.00345 -0.07254 0.02450 -0.02794 0.09157 178 2PY 0.02770 0.06623 -0.11361 0.04316 0.15007 179 2PZ 0.10067 0.06326 -0.09504 0.06278 -0.11100 180 3S -0.09058 -0.14595 1.13395 -0.31154 -2.50856 181 3PX 0.10128 0.45862 -0.01364 0.28593 -0.39529 182 3PY -0.13738 -0.28380 0.45131 -0.26317 -0.50049 183 3PZ -0.37343 -0.27404 0.29552 -0.23706 0.52243 184 4XX 0.16982 -0.02404 -0.02038 -0.02798 0.35099 185 4YY 0.02385 -0.00738 -0.17638 0.02932 0.34550 186 4ZZ -0.18462 0.07012 -0.08371 0.08703 -0.02111 187 4XY 0.06193 -0.05493 -0.10326 -0.04252 -0.03619 188 4XZ 0.04303 -0.02506 0.15568 -0.04486 -0.13258 189 4YZ 0.10346 -0.01745 -0.29795 -0.03498 -0.18427 126 127 128 129 130 V V V V V Eigenvalues -- 1.58417 1.62900 1.64402 1.67986 1.73243 1 1 C 1S 0.04067 -0.00844 0.02738 0.00906 0.01837 2 2S 0.52728 -0.22198 0.21675 -0.04788 0.22507 3 2PX 0.01803 -0.09471 0.05092 -0.00755 0.06161 4 2PY 0.07982 -0.01176 0.09703 0.05757 -0.08119 5 2PZ 0.01405 -0.10764 -0.02664 -0.00415 0.04727 6 3S -2.00422 0.73877 -0.54178 -0.27177 -0.77642 7 3PX 0.05219 0.04176 -0.48875 -0.07931 0.16738 8 3PY -0.96025 -0.15223 -0.97627 -0.43147 -0.08340 9 3PZ -0.23882 0.08482 0.66833 0.34461 -0.28432 10 4XX -0.07823 -0.23519 0.16387 0.13925 0.05904 11 4YY 0.00165 -0.01020 -0.00343 -0.02879 -0.03153 12 4ZZ 0.10228 0.25191 -0.09974 -0.07149 0.01789 13 4XY -0.10246 -0.03045 0.07184 0.24325 0.13849 14 4XZ 0.07958 -0.00453 0.10590 0.15832 0.14888 15 4YZ -0.10896 0.08448 -0.11829 0.13209 0.05624 16 2 C 1S -0.05602 0.00146 -0.03658 0.02155 -0.01408 17 2S -0.71936 -0.06006 -0.54509 0.14547 -0.12258 18 2PX 0.06384 -0.06366 0.03487 -0.07050 0.00251 19 2PY -0.01497 0.02042 -0.01496 0.02120 0.09591 20 2PZ 0.08758 0.10289 0.06336 0.00063 -0.03748 21 3S 2.36910 1.38686 3.02930 -0.58457 0.45522 22 3PX -0.06917 0.14291 -0.02338 -0.08797 0.07092 23 3PY 0.03284 -1.04052 -0.96407 -0.45669 -0.74370 24 3PZ -0.79615 0.09217 -0.02314 0.20392 -0.02606 25 4XX 0.09344 -0.13611 -0.09536 0.03004 0.01163 26 4YY -0.07411 0.01156 -0.06455 -0.09218 0.01321 27 4ZZ -0.07268 0.14083 0.16993 0.09673 -0.03443 28 4XY -0.16164 -0.11946 -0.11190 -0.02561 0.08328 29 4XZ 0.06430 0.16396 0.22867 0.04362 0.05366 30 4YZ -0.11107 -0.04829 0.01801 0.06223 -0.16051 31 3 C 1S -0.05603 -0.00146 0.03657 0.02152 -0.01403 32 2S -0.71979 0.06025 0.54497 0.14523 -0.12172 33 2PX 0.06391 0.06369 -0.03481 -0.07046 0.00266 34 2PY 0.01486 0.02052 -0.01486 -0.02120 -0.09560 35 2PZ 0.08756 -0.10291 -0.06333 0.00063 -0.03776 36 3S 2.37147 -1.38737 -3.02908 -0.58379 0.45389 37 3PX -0.06880 -0.14256 0.02312 -0.08809 0.07158 38 3PY -0.03098 -1.04108 -0.96488 0.45662 0.74239 39 3PZ -0.79571 -0.09239 0.02280 0.20405 -0.02724 40 4XX 0.09338 0.13609 0.09542 0.02999 0.01172 41 4YY -0.07402 -0.01155 0.06442 -0.09222 0.01313 42 4ZZ -0.07264 -0.14084 -0.16984 0.09677 -0.03437 43 4XY 0.16162 -0.11950 -0.11182 0.02564 -0.08313 44 4XZ 0.06441 -0.16405 -0.22862 0.04361 0.05365 45 4YZ 0.11102 -0.04827 0.01800 -0.06233 0.16040 46 4 C 1S 0.04067 0.00842 -0.02734 0.00907 0.01829 47 2S 0.52740 0.22177 -0.21627 -0.04789 0.22392 48 2PX 0.01809 0.09469 -0.05087 -0.00751 0.06132 49 2PY -0.07978 -0.01176 0.09698 -0.05755 0.08128 50 2PZ 0.01405 0.10761 0.02664 -0.00412 0.04738 51 3S -2.00477 -0.73803 0.54011 -0.27112 -0.77214 52 3PX 0.05160 -0.04189 0.48876 -0.07996 0.16944 53 3PY 0.95967 -0.15253 -0.97540 0.43198 0.08479 54 3PZ -0.23827 -0.08475 -0.66854 0.34525 -0.28554 55 4XX -0.07811 0.23513 -0.16377 0.13945 0.05902 56 4YY 0.00160 0.01016 0.00345 -0.02869 -0.03147 57 4ZZ 0.10224 -0.25184 0.09967 -0.07176 0.01780 58 4XY 0.10244 -0.03030 0.07172 -0.24337 -0.13857 59 4XZ 0.07966 0.00445 -0.10569 0.15828 0.14892 60 4YZ 0.10901 0.08451 -0.11823 -0.13204 -0.05651 61 5 H 1S 0.27271 -0.11766 0.34744 0.22655 0.09229 62 2S 0.37644 0.01302 0.64721 0.30345 0.03843 63 6 H 1S 0.27285 0.11757 -0.34719 0.22675 0.09187 64 2S 0.37651 -0.01315 -0.64677 0.30374 0.03769 65 7 C 1S -0.00060 0.02160 0.02046 0.00959 -0.00546 66 2S 0.04559 0.48676 0.38896 0.08357 -0.06788 67 2PX -0.03389 0.00541 -0.01782 -0.04115 -0.06324 68 2PY -0.00404 -0.02631 -0.00990 -0.02506 -0.09792 69 2PZ -0.00586 -0.11272 -0.08264 -0.04930 0.11183 70 3S -0.09849 -2.72317 -2.46899 -0.22067 0.02379 71 3PX 0.00514 -0.85737 -0.57632 0.06393 -0.08498 72 3PY 0.06200 1.27679 0.53923 0.09897 0.34366 73 3PZ 0.21694 1.93382 1.67310 0.14675 0.17871 74 4XX 0.01863 0.01241 0.10259 0.12530 0.09064 75 4YY 0.03277 0.00945 0.01719 0.06439 -0.12723 76 4ZZ -0.05548 -0.05237 -0.12354 -0.18996 0.04832 77 4XY -0.03337 0.07344 0.08503 -0.01833 -0.08621 78 4XZ -0.10101 -0.14822 -0.17421 -0.11091 -0.20214 79 4YZ 0.02205 -0.03329 -0.02881 -0.09128 -0.02996 80 8 H 1S -0.06982 -0.32722 -0.15565 0.06278 -0.20916 81 2S -0.06457 -0.66266 -0.41797 -0.04243 -0.09374 82 9 C 1S -0.00059 -0.02160 -0.02046 0.00958 -0.00548 83 2S 0.04585 -0.48677 -0.38907 0.08330 -0.06792 84 2PX -0.03387 -0.00536 0.01780 -0.04112 -0.06333 85 2PY 0.00396 -0.02634 -0.00997 0.02507 0.09796 86 2PZ -0.00589 0.11273 0.08268 -0.04925 0.11176 87 3S -0.10109 2.72342 2.46902 -0.21987 0.02599 88 3PX 0.00456 0.85697 0.57642 0.06390 -0.08433 89 3PY -0.06261 1.27760 0.54021 -0.09833 -0.34389 90 3PZ 0.21820 -1.93370 -1.67328 0.14668 0.17691 91 4XX 0.01866 -0.01256 -0.10255 0.12538 0.09065 92 4YY 0.03279 -0.00944 -0.01715 0.06436 -0.12716 93 4ZZ -0.05552 0.05249 0.12347 -0.19000 0.04827 94 4XY 0.03335 0.07332 0.08478 0.01840 0.08623 95 4XZ -0.10097 0.14834 0.17414 -0.11093 -0.20217 96 4YZ -0.02209 -0.03327 -0.02886 0.09136 0.02985 97 10 H 1S -0.06991 0.32725 0.15578 0.06284 -0.20901 98 2S -0.06484 0.66271 0.41817 -0.04238 -0.09336 99 11 H 1S -0.29123 -0.08853 0.05399 0.24685 0.05992 100 2S -0.27511 -0.25826 -0.03622 0.25989 0.32667 101 12 H 1S -0.29139 0.08846 -0.05416 0.24690 0.06013 102 2S -0.27544 0.25809 0.03588 0.25995 0.32706 103 13 C 1S 0.02936 0.01377 -0.03131 -0.01081 0.01275 104 2S 0.34094 0.17076 -0.39424 -0.13431 0.14564 105 2PX 0.06275 0.00320 -0.01372 -0.00115 -0.05962 106 2PY 0.00885 0.01621 0.02860 0.06732 -0.04622 107 2PZ -0.01443 0.08037 0.02481 0.02398 0.07937 108 3S -1.52703 0.04401 2.13627 0.56022 -0.50002 109 3PX 0.34010 -0.52604 -0.51528 -0.03088 0.18448 110 3PY 0.44480 0.04244 0.31621 -0.34547 0.00000 111 3PZ -0.20598 -0.32601 0.07666 0.02749 -0.27832 112 4XX -0.11328 0.01155 -0.02947 -0.00061 -0.07467 113 4YY 0.00910 0.01791 0.01862 -0.03718 0.19548 114 4ZZ 0.14074 -0.01806 0.00709 0.02350 -0.10989 115 4XY -0.23743 0.01246 0.01326 0.14305 0.13274 116 4XZ -0.04410 -0.03700 -0.03741 0.11669 0.20788 117 4YZ -0.02299 -0.05950 -0.10133 -0.19887 -0.05944 118 14 H 1S 0.06037 0.18490 -0.02874 -0.06292 0.06107 119 2S 0.16042 0.21071 -0.03014 -0.07887 0.02396 120 15 H 1S 0.14532 -0.03900 -0.18407 -0.00286 0.05859 121 2S 0.06368 -0.12582 -0.15316 -0.12006 -0.08401 122 16 C 1S 0.02930 -0.01378 0.03130 -0.01083 0.01253 123 2S 0.34025 -0.17084 0.39413 -0.13443 0.14278 124 2PX 0.06270 -0.00320 0.01372 -0.00118 -0.05924 125 2PY -0.00888 0.01633 0.02868 -0.06733 0.04610 126 2PZ -0.01444 -0.08036 -0.02471 0.02397 0.07933 127 3S -1.52365 -0.04382 -2.13582 0.56089 -0.49091 128 3PX 0.34026 0.52590 0.51516 -0.03101 0.18308 129 3PY -0.44552 0.04222 0.31624 0.34544 -0.00170 130 3PZ -0.20551 0.32624 -0.07639 0.02763 -0.27858 131 4XX -0.11340 -0.01153 0.02943 -0.00067 -0.07462 132 4YY 0.00916 -0.01782 -0.01850 -0.03734 0.19545 133 4ZZ 0.14077 0.01795 -0.00717 0.02371 -0.11003 134 4XY 0.23733 0.01247 0.01330 -0.14303 -0.13304 135 4XZ -0.04413 0.03700 0.03748 0.11660 0.20806 136 4YZ 0.02298 -0.05959 -0.10126 0.19889 0.05969 137 17 H 1S 0.06017 -0.18493 0.02869 -0.06299 0.06039 138 2S 0.16016 -0.21070 0.03016 -0.07892 0.02385 139 18 H 1S 0.14517 0.03900 0.18412 -0.00293 0.05772 140 2S 0.06355 0.12592 0.15303 -0.12016 -0.08481 141 19 C 1S -0.04643 0.00002 -0.00002 -0.03929 0.02830 142 2S -0.53520 0.00022 -0.00022 -0.51802 0.45833 143 2PX 0.09171 -0.00002 0.00005 0.11897 -0.03046 144 2PY -0.00003 -0.04563 0.14171 -0.00005 0.00005 145 2PZ -0.04885 0.00003 -0.00002 -0.08692 0.00224 146 3S 2.74953 -0.00101 0.00111 2.87784 -1.93201 147 3PX 0.45495 -0.00023 0.00021 0.75714 -0.55810 148 3PY -0.00016 -0.21979 0.48699 -0.00016 0.00004 149 3PZ 0.07261 -0.00008 0.00016 0.25032 0.35599 150 4XX -0.01590 0.00003 -0.00006 -0.07971 -0.06674 151 4YY 0.11185 -0.00008 0.00007 0.20627 -0.07574 152 4ZZ -0.05342 0.00005 0.00000 -0.10377 0.13789 153 4XY 0.00000 -0.02132 0.16946 -0.00007 -0.00007 154 4XZ 0.07365 -0.00002 0.00004 -0.02833 0.16621 155 4YZ 0.00015 0.10872 0.09287 0.00001 -0.00007 156 20 H 1S -0.25236 0.00008 -0.00013 -0.26938 0.06812 157 2S -0.34880 0.00016 -0.00019 -0.45996 0.09335 158 21 H 1S -0.23825 0.00006 -0.00006 -0.08413 0.08232 159 2S -0.20626 0.00004 -0.00004 -0.06609 0.19710 160 22 O 1S 0.00411 -0.00368 0.00933 0.04052 -0.04800 161 2S 0.02534 -0.00649 0.05031 0.59288 -0.58830 162 2PX -0.15427 -0.00055 -0.04808 -0.00246 0.00414 163 2PY -0.13993 -0.03823 0.00189 -0.14689 0.00916 164 2PZ 0.16759 -0.06129 0.08892 0.04744 0.02383 165 3S -0.07956 0.02822 -0.35100 -1.93732 2.11676 166 3PX 0.89322 -0.17062 0.36407 0.33590 0.07060 167 3PY 0.64906 -0.01025 0.26653 0.87761 -0.54101 168 3PZ -0.67202 0.07636 -0.31504 -0.34432 -0.17286 169 4XX 0.02996 0.25980 -0.26313 0.16592 -0.14366 170 4YY -0.05165 -0.08033 0.18199 0.18358 -0.29648 171 4ZZ 0.04473 -0.18956 0.14455 0.09022 0.02489 172 4XY 0.03600 -0.10601 0.01074 0.15150 0.00926 173 4XZ 0.02906 0.04041 0.00412 -0.08149 0.23001 174 4YZ -0.07766 -0.23891 0.04741 0.04672 -0.02464 175 23 O 1S 0.00414 0.00367 -0.00932 0.04055 -0.04802 176 2S 0.02559 0.00628 -0.05012 0.59325 -0.58874 177 2PX -0.15432 0.00059 0.04807 -0.00240 0.00414 178 2PY 0.13990 -0.03833 0.00204 0.14689 -0.00912 179 2PZ 0.16756 0.06122 -0.08883 0.04752 0.02385 180 3S -0.08056 -0.02763 0.35065 -1.93862 2.11823 181 3PX 0.89333 0.17019 -0.36350 0.33584 0.07065 182 3PY -0.64908 -0.00977 0.26592 -0.87786 0.54101 183 3PZ -0.67193 -0.07601 0.31454 -0.34449 -0.17302 184 4XX 0.02995 -0.25983 0.26313 0.16578 -0.14373 185 4YY -0.05153 0.08032 -0.18200 0.18379 -0.29671 186 4ZZ 0.04483 0.18947 -0.14440 0.09042 0.02491 187 4XY -0.03611 -0.10595 0.01065 -0.15158 -0.00940 188 4XZ 0.02907 -0.04034 -0.00412 -0.08162 0.23004 189 4YZ 0.07742 -0.23892 0.04736 -0.04688 0.02471 131 132 133 134 135 V V V V V Eigenvalues -- 1.74685 1.75980 1.79215 1.85799 1.87089 1 1 C 1S 0.03853 0.00792 0.00717 -0.00382 0.01153 2 2S 0.55583 0.11201 0.08820 0.02304 0.31145 3 2PX 0.15482 0.00010 -0.10876 0.03037 -0.05035 4 2PY 0.04912 -0.05802 -0.01459 0.00053 0.03017 5 2PZ -0.05752 0.03557 -0.01151 -0.02131 0.14148 6 3S -1.88061 -0.21666 0.24319 0.10261 -0.43612 7 3PX -1.14390 0.09591 -0.03631 -0.33228 0.02879 8 3PY 0.39750 0.13653 0.36996 0.07263 -0.07364 9 3PZ 0.78120 -0.28111 -0.07442 0.45502 -0.11360 10 4XX 0.01416 -0.04518 -0.14390 0.00175 -0.14890 11 4YY -0.00744 0.00736 0.06341 -0.00633 0.10859 12 4ZZ 0.01670 0.04904 0.06597 -0.00309 -0.00794 13 4XY -0.03413 -0.02102 -0.21678 -0.02317 -0.11786 14 4XZ -0.01705 -0.00118 -0.15221 -0.01278 0.13627 15 4YZ -0.13599 -0.00429 0.00212 -0.03488 0.18342 16 2 C 1S -0.02758 -0.00159 -0.00858 -0.00400 0.00634 17 2S -0.50692 -0.31103 -0.28828 0.12734 0.07793 18 2PX -0.02883 -0.12856 0.01920 -0.03713 0.05605 19 2PY 0.13561 0.10967 0.10725 -0.05728 -0.05502 20 2PZ 0.13721 0.19048 0.03794 -0.05342 0.03734 21 3S 0.90737 0.57713 0.84885 0.51156 -0.12427 22 3PX -0.59678 0.21148 0.13620 0.30372 -0.29136 23 3PY -0.60164 -0.49969 -1.03682 -0.60009 -0.09789 24 3PZ 0.75371 -0.27313 0.06234 0.55127 0.11939 25 4XX -0.08700 -0.01732 0.03358 0.31119 0.15394 26 4YY -0.02215 0.01359 0.03353 -0.12835 -0.11025 27 4ZZ 0.06484 0.02207 -0.02838 -0.18723 0.02748 28 4XY 0.10234 -0.19864 -0.01991 -0.11418 0.17326 29 4XZ -0.03310 -0.10311 0.05335 0.12185 0.16788 30 4YZ -0.04977 0.17121 -0.10782 -0.39382 0.14888 31 3 C 1S 0.02761 -0.00162 -0.00855 0.00401 0.00632 32 2S 0.50691 -0.31164 -0.28782 -0.12693 0.07776 33 2PX 0.02853 -0.12850 0.01925 0.03717 0.05610 34 2PY 0.13572 -0.10992 -0.10719 -0.05720 0.05502 35 2PZ -0.13693 0.19062 0.03782 0.05337 0.03731 36 3S -0.90806 0.57727 0.84716 -0.51260 -0.12322 37 3PX 0.59706 0.21018 0.13619 -0.30373 -0.29128 38 3PY -0.60246 0.50002 1.03593 -0.60073 0.09795 39 3PZ -0.75414 -0.27199 0.06168 -0.55119 0.11936 40 4XX 0.08680 -0.01760 0.03351 -0.31114 0.15409 41 4YY 0.02223 0.01371 0.03359 0.12852 -0.11019 42 4ZZ -0.06473 0.02217 -0.02834 0.18699 0.02731 43 4XY 0.10279 0.19843 0.01978 -0.11436 -0.17322 44 4XZ 0.03276 -0.10313 0.05327 -0.12163 0.16800 45 4YZ -0.05032 -0.17133 0.10765 -0.39392 -0.14884 46 4 C 1S -0.03855 0.00798 0.00715 0.00381 0.01152 47 2S -0.55620 0.11286 0.08812 -0.02309 0.31151 48 2PX -0.15493 0.00033 -0.10883 -0.03033 -0.05035 49 2PY 0.04912 0.05800 0.01465 0.00053 -0.03020 50 2PZ 0.05747 0.03552 -0.01144 0.02130 0.14151 51 3S 1.88174 -0.21972 0.24295 -0.10251 -0.43610 52 3PX 1.14390 0.09455 -0.03492 0.33234 0.02890 53 3PY 0.39729 -0.13743 -0.37030 0.07279 0.07381 54 3PZ -0.78098 -0.28029 -0.07576 -0.45492 -0.11392 55 4XX -0.01413 -0.04516 -0.14399 -0.00168 -0.14898 56 4YY 0.00744 0.00737 0.06341 0.00625 0.10866 57 4ZZ -0.01674 0.04905 0.06601 0.00313 -0.00799 58 4XY -0.03401 0.02112 0.21681 -0.02323 0.11786 59 4XZ 0.01689 -0.00119 -0.15222 0.01283 0.13618 60 4YZ -0.13585 0.00447 -0.00224 -0.03481 -0.18341 61 5 H 1S 0.25690 -0.02487 -0.12276 0.04782 0.19727 62 2S 0.50213 -0.15898 -0.11311 0.14895 -0.00219 63 6 H 1S -0.25706 -0.02453 -0.12303 -0.04782 0.19720 64 2S -0.50252 -0.15844 -0.11372 -0.14896 -0.00225 65 7 C 1S 0.01711 -0.00412 0.00508 0.01770 0.01322 66 2S 0.11569 -0.13935 0.03860 0.01751 0.13369 67 2PX 0.01698 0.00715 -0.06274 -0.04297 0.03976 68 2PY 0.02530 0.09388 -0.10514 0.10322 -0.00105 69 2PZ 0.05623 0.04232 0.09047 0.05768 -0.08589 70 3S -1.47970 0.04908 -0.30208 -1.31324 -0.41057 71 3PX -0.20217 -0.11758 -0.17618 -0.30587 0.02980 72 3PY -0.12659 -0.01337 0.40589 0.53350 -0.15328 73 3PZ 0.93730 0.13436 0.47429 0.65205 0.07532 74 4XX -0.06291 -0.10225 0.04184 0.07351 0.26312 75 4YY -0.01031 0.14237 -0.04196 -0.13179 -0.03438 76 4ZZ 0.05548 -0.03609 0.03462 0.02410 -0.16874 77 4XY -0.04579 -0.02457 -0.16096 0.02957 0.04683 78 4XZ 0.01747 -0.00700 -0.18069 -0.11424 0.19668 79 4YZ 0.00332 0.15734 0.05024 0.03155 -0.03459 80 8 H 1S -0.04258 -0.12973 -0.27913 -0.15668 0.20257 81 2S -0.15350 -0.03033 -0.18384 -0.22001 0.02939 82 9 C 1S -0.01711 -0.00410 0.00505 -0.01770 0.01323 83 2S -0.11581 -0.13931 0.03832 -0.01738 0.13375 84 2PX -0.01679 0.00720 -0.06276 0.04295 0.03974 85 2PY 0.02494 -0.09387 0.10513 0.10321 0.00101 86 2PZ -0.05641 0.04240 0.09048 -0.05778 -0.08591 87 3S 1.48001 0.04819 -0.29953 1.31329 -0.41106 88 3PX 0.20221 -0.11736 -0.17565 0.30583 0.02971 89 3PY -0.12552 0.01407 -0.40576 0.53398 0.15327 90 3PZ -0.93765 0.13474 0.47268 -0.65213 0.07549 91 4XX 0.06246 -0.10237 0.04174 -0.07340 0.26315 92 4YY 0.01081 0.14248 -0.04182 0.13173 -0.03443 93 4ZZ -0.05560 -0.03608 0.03460 -0.02414 -0.16869 94 4XY -0.04605 0.02457 0.16102 0.02943 -0.04683 95 4XZ -0.01709 -0.00686 -0.18053 0.11442 0.19667 96 4YZ 0.00308 -0.15728 -0.05032 0.03166 0.03461 97 10 H 1S 0.04289 -0.12959 -0.27901 0.15686 0.20255 98 2S 0.15362 -0.03020 -0.18350 0.22012 0.02942 99 11 H 1S -0.07140 0.01548 0.13120 -0.16114 0.12825 100 2S -0.11422 0.14243 0.29891 -0.17107 0.05978 101 12 H 1S 0.07124 0.01538 0.13129 0.16105 0.12838 102 2S 0.11370 0.14245 0.29904 0.17092 0.05982 103 13 C 1S 0.11685 0.00440 0.00954 0.01409 -0.01520 104 2S 1.49965 0.23505 0.15349 -0.09658 -0.08439 105 2PX -0.18772 0.05698 -0.02589 -0.01530 0.03128 106 2PY -0.04710 0.24761 0.02929 -0.01919 0.01983 107 2PZ 0.03898 -0.05329 0.02555 -0.13115 0.00299 108 3S -4.81093 -0.54231 -0.55486 0.18704 0.43777 109 3PX 0.56771 0.09742 0.19453 0.70972 0.01569 110 3PY -0.93649 -0.26636 -0.12955 0.18627 -0.18156 111 3PZ -0.05079 -0.07213 -0.26663 1.21695 0.09471 112 4XX -0.06475 0.10238 -0.01107 0.15446 0.13318 113 4YY -0.03003 -0.29903 0.10368 -0.04366 -0.12690 114 4ZZ 0.14994 0.17250 -0.09494 -0.09038 0.02247 115 4XY -0.12604 0.23931 0.20371 0.07300 -0.09521 116 4XZ -0.12863 -0.01807 0.20958 -0.25935 0.14069 117 4YZ 0.01808 -0.27391 -0.09719 0.24785 -0.00525 118 14 H 1S 0.40029 0.02219 0.03420 -0.16974 -0.21891 119 2S 0.15293 0.02408 0.01202 -0.34448 -0.01573 120 15 H 1S 0.40387 0.03217 0.01282 0.32225 -0.07174 121 2S 0.36245 0.01702 -0.01046 0.39735 -0.00902 122 16 C 1S -0.11688 0.00457 0.00947 -0.01411 -0.01524 123 2S -1.49985 0.23721 0.15257 0.09632 -0.08495 124 2PX 0.18796 0.05680 -0.02569 0.01530 0.03132 125 2PY -0.04745 -0.24749 -0.02936 -0.01915 -0.01988 126 2PZ -0.03922 -0.05328 0.02555 0.13113 0.00293 127 3S 4.81172 -0.54967 -0.55221 -0.18626 0.43972 128 3PX -0.56805 0.09802 0.19370 -0.70993 0.01546 129 3PY -0.93627 0.26769 0.12928 0.18654 0.18121 130 3PZ 0.05090 -0.07267 -0.26717 -1.21677 0.09514 131 4XX 0.06499 0.10226 -0.01110 -0.15452 0.13315 132 4YY 0.02914 -0.29932 0.10358 0.04348 -0.12685 133 4ZZ -0.14936 0.17299 -0.09485 0.09064 0.02245 134 4XY -0.12611 -0.23897 -0.20384 0.07306 0.09508 135 4XZ 0.12809 -0.01834 0.20967 0.25912 0.14072 136 4YZ 0.01838 0.27374 0.09742 0.24759 0.00526 137 17 H 1S -0.40036 0.02283 0.03405 0.16970 -0.21904 138 2S -0.15294 0.02448 0.01219 0.34451 -0.01588 139 18 H 1S -0.40398 0.03264 0.01245 -0.32236 -0.07179 140 2S -0.36235 0.01739 -0.01092 -0.39737 -0.00908 141 19 C 1S -0.00001 0.01564 -0.03390 0.00000 -0.01131 142 2S -0.00014 0.25388 -0.49503 0.00000 -0.05527 143 2PX 0.00003 -0.02391 -0.06424 0.00003 -0.05197 144 2PY 0.04438 0.00000 0.00004 0.01417 0.00002 145 2PZ 0.00001 0.03628 0.02640 -0.00001 -0.00651 146 3S 0.00065 -1.19912 1.45479 0.00017 0.12128 147 3PX 0.00020 -0.39464 0.40009 0.00001 -0.05692 148 3PY 0.05366 0.00005 0.00014 0.01806 -0.00002 149 3PZ -0.00014 -0.03124 -0.66719 0.00006 -0.36292 150 4XX 0.00000 0.01835 0.27103 -0.00007 0.31717 151 4YY 0.00005 -0.10150 -0.13627 0.00006 -0.36021 152 4ZZ -0.00007 0.06968 -0.12642 0.00001 0.06405 153 4XY -0.02588 0.00004 0.00006 -0.00477 -0.00002 154 4XZ -0.00009 0.03445 -0.14770 0.00003 0.01325 155 4YZ -0.01358 0.00000 0.00001 -0.03401 0.00002 156 20 H 1S -0.00002 0.08490 0.03393 -0.00003 0.02091 157 2S -0.00002 0.15239 0.08414 -0.00004 0.12531 158 21 H 1S 0.00001 0.03159 -0.22483 0.00000 -0.27369 159 2S -0.00008 0.02044 -0.23161 0.00000 -0.05994 160 22 O 1S 0.01118 -0.02496 0.02559 0.00807 -0.00433 161 2S 0.20901 -0.36574 0.30808 0.10254 -0.00540 162 2PX 0.00674 -0.02733 -0.04497 -0.00523 -0.02901 163 2PY 0.02174 0.02702 0.05007 0.00541 -0.03788 164 2PZ -0.01762 -0.01428 -0.04658 -0.00649 -0.04520 165 3S -0.73918 1.22365 -1.17034 -0.46646 0.14053 166 3PX -0.07003 0.01717 -0.01354 -0.09005 0.00333 167 3PY 0.01201 -0.38236 0.16730 0.03777 -0.01386 168 3PZ 0.10659 0.05572 0.26245 0.08060 0.13622 169 4XX 0.02147 -0.07621 0.07606 0.00468 -0.12400 170 4YY 0.09777 -0.13768 0.23728 0.04820 -0.00353 171 4ZZ 0.01853 -0.03024 -0.11707 0.01208 0.13908 172 4XY -0.04181 -0.04062 -0.16067 0.00218 -0.08487 173 4XZ -0.01885 0.11776 -0.15188 -0.01499 0.07319 174 4YZ 0.04702 -0.02184 -0.05531 0.01834 -0.08309 175 23 O 1S -0.01113 -0.02496 0.02556 -0.00807 -0.00432 176 2S -0.20854 -0.36551 0.30760 -0.10249 -0.00559 177 2PX -0.00672 -0.02728 -0.04502 0.00522 -0.02905 178 2PY 0.02174 -0.02704 -0.05008 0.00545 0.03782 179 2PZ 0.01762 -0.01431 -0.04656 0.00651 -0.04519 180 3S 0.73747 1.22300 -1.16863 0.46632 0.14090 181 3PX 0.06985 0.01695 -0.01327 0.09015 0.00347 182 3PY 0.01165 0.38245 -0.16704 0.03763 0.01390 183 3PZ -0.10645 0.05593 0.26225 -0.08073 0.13622 184 4XX -0.02134 -0.07615 0.07604 -0.00471 -0.12401 185 4YY -0.09752 -0.13763 0.23701 -0.04822 -0.00355 186 4ZZ -0.01855 -0.03020 -0.11712 -0.01201 0.13905 187 4XY -0.04183 0.04064 0.16066 0.00212 0.08483 188 4XZ 0.01864 0.11770 -0.15179 0.01498 0.07324 189 4YZ 0.04695 0.02176 0.05541 0.01831 0.08311 136 137 138 139 140 V V V V V Eigenvalues -- 1.89381 1.89863 1.94416 1.96129 1.96314 1 1 C 1S -0.00194 0.00907 -0.00042 -0.01891 -0.00041 2 2S -0.06802 -0.02262 0.08861 -0.27997 0.05654 3 2PX -0.02208 -0.09233 0.06297 -0.10911 0.04369 4 2PY 0.21513 -0.01423 0.01758 -0.00010 -0.13999 5 2PZ -0.00010 0.11528 -0.06974 -0.02113 0.00726 6 3S -0.34013 0.08560 -0.25393 0.78349 0.00523 7 3PX -0.11927 0.01361 0.01073 0.28538 -0.02354 8 3PY 0.57937 0.02984 0.00605 0.25580 0.18704 9 3PZ -0.38859 0.08162 -0.28858 0.08705 0.06562 10 4XX -0.01523 0.02766 -0.10349 0.00995 0.03499 11 4YY -0.05889 0.03365 0.07677 0.02863 -0.23760 12 4ZZ 0.08193 -0.03765 -0.01140 0.00465 0.24218 13 4XY 0.24152 -0.14077 0.06241 0.11385 -0.13540 14 4XZ -0.11518 0.08119 -0.17369 0.03567 -0.04641 15 4YZ -0.10664 0.32076 -0.29396 0.03441 0.11944 16 2 C 1S -0.00689 0.00068 -0.00367 0.03408 0.00107 17 2S -0.12273 -0.05053 -0.03603 0.51659 0.26719 18 2PX -0.02199 -0.00833 0.01676 -0.02767 0.01679 19 2PY 0.07388 -0.02295 -0.07913 -0.13136 -0.09254 20 2PZ -0.01202 -0.03459 0.09702 -0.04075 0.05911 21 3S 0.37255 -0.19406 0.29562 -1.65178 -0.42938 22 3PX 0.07929 0.02813 -0.11685 0.03681 -0.05237 23 3PY -0.10594 0.38734 -0.24220 -0.20803 0.16668 24 3PZ 0.15708 -0.23033 -0.29331 0.07702 -0.09654 25 4XX 0.01853 -0.15271 0.04378 0.08349 -0.01351 26 4YY 0.14057 -0.01474 -0.08322 -0.40766 0.04705 27 4ZZ -0.14419 0.12028 0.10777 0.26820 -0.00675 28 4XY -0.05834 -0.00313 0.18576 0.09320 0.06574 29 4XZ -0.02719 -0.17908 0.06274 -0.07132 0.10251 30 4YZ 0.01874 0.02800 0.23070 0.09942 0.08717 31 3 C 1S 0.00689 0.00069 -0.00366 -0.03407 0.00088 32 2S 0.12260 -0.05060 -0.03589 -0.51811 0.26431 33 2PX 0.02199 -0.00848 0.01684 0.02760 0.01692 34 2PY 0.07398 0.02274 0.07920 -0.13188 0.09180 35 2PZ 0.01187 -0.03458 0.09696 0.04041 0.05936 36 3S -0.37318 -0.19420 0.29539 1.65395 -0.42001 37 3PX -0.07932 0.02851 -0.11713 -0.03634 -0.05244 38 3PY -0.10731 -0.38700 0.24249 -0.20693 -0.16769 39 3PZ -0.15759 -0.22990 -0.29329 -0.07666 -0.09699 40 4XX -0.01901 -0.15284 0.04390 -0.08340 -0.01390 41 4YY -0.14068 -0.01436 -0.08336 0.40729 0.04930 42 4ZZ 0.14462 0.12004 0.10782 -0.26804 -0.00829 43 4XY -0.05832 0.00334 -0.18599 0.09342 -0.06526 44 4XZ 0.02668 -0.17929 0.06290 0.07065 0.10296 45 4YZ 0.01858 -0.02823 -0.23078 0.10005 -0.08656 46 4 C 1S 0.00195 0.00904 -0.00042 0.01890 -0.00032 47 2S 0.06778 -0.02333 0.08881 0.27944 0.05802 48 2PX 0.02181 -0.09252 0.06300 0.10893 0.04430 49 2PY 0.21514 0.01355 -0.01762 -0.00091 0.13999 50 2PZ 0.00050 0.11523 -0.06969 0.02108 0.00741 51 3S 0.34065 0.08664 -0.25531 -0.78330 0.00120 52 3PX 0.11918 0.01300 0.01150 -0.28537 -0.02518 53 3PY 0.57929 -0.03135 -0.00665 0.25687 -0.18553 54 3PZ 0.38913 0.08109 -0.28956 -0.08724 0.06513 55 4XX 0.01533 0.02766 -0.10352 -0.01013 0.03493 56 4YY 0.05901 0.03359 0.07663 -0.02724 -0.23774 57 4ZZ -0.08212 -0.03747 -0.01134 -0.00608 0.24212 58 4XY 0.24206 0.13989 -0.06236 0.11311 0.13605 59 4XZ 0.11539 0.08091 -0.17380 -0.03546 -0.04664 60 4YZ -0.10769 -0.32045 0.29401 0.03492 -0.11931 61 5 H 1S -0.30587 0.28927 -0.29180 -0.17532 0.05243 62 2S -0.18586 -0.11143 0.03197 -0.08571 -0.04365 63 6 H 1S 0.30687 0.28826 -0.29201 0.17516 0.05339 64 2S 0.18554 -0.11195 0.03169 0.08596 -0.04320 65 7 C 1S -0.00167 -0.00992 0.00565 0.00070 -0.00325 66 2S 0.05029 -0.28358 -0.13727 0.03643 -0.01359 67 2PX 0.01322 0.01646 0.02078 -0.00777 -0.03719 68 2PY 0.06293 0.08969 0.09764 -0.19510 0.05715 69 2PZ -0.03487 0.03371 -0.00283 0.02762 0.01000 70 3S -0.19825 0.52831 0.04003 -0.06046 0.21572 71 3PX -0.09087 0.09370 -0.01453 0.20068 0.02541 72 3PY -0.13287 -0.10899 -0.09071 0.47238 -0.01499 73 3PZ 0.14741 -0.28840 0.10584 -0.43180 -0.00256 74 4XX -0.04555 -0.21384 0.06216 0.09621 -0.03086 75 4YY 0.00549 0.18715 0.21739 0.04611 0.08759 76 4ZZ 0.05687 -0.05055 -0.26786 -0.16828 -0.06809 77 4XY -0.04505 0.09931 0.00853 0.04633 -0.10072 78 4XZ 0.04282 -0.11132 0.00049 0.01523 -0.01826 79 4YZ 0.05716 -0.08709 0.07442 -0.17651 0.17969 80 8 H 1S -0.04331 0.07899 0.02857 0.20832 -0.13234 81 2S 0.01311 0.02467 -0.03729 0.00002 0.01463 82 9 C 1S 0.00164 -0.00993 0.00565 -0.00069 -0.00325 83 2S -0.05109 -0.28337 -0.13737 -0.03651 -0.01381 84 2PX -0.01319 0.01654 0.02078 0.00804 -0.03712 85 2PY 0.06264 -0.08977 -0.09757 -0.19487 -0.05827 86 2PZ 0.03496 0.03359 -0.00280 -0.02772 0.00982 87 3S 0.19960 0.52773 0.04010 0.05946 0.21597 88 3PX 0.09126 0.09338 -0.01441 -0.20095 0.02415 89 3PY -0.13229 0.10919 0.09058 0.47217 0.01757 90 3PZ -0.14836 -0.28794 0.10549 0.43190 0.00003 91 4XX 0.04491 -0.21394 0.06219 -0.09622 -0.03140 92 4YY -0.00497 0.18712 0.21741 -0.04626 0.08745 93 4ZZ -0.05698 -0.05039 -0.26793 0.16846 -0.06726 94 4XY -0.04533 -0.09927 -0.00869 0.04570 0.10094 95 4XZ -0.04311 -0.11128 0.00055 -0.01511 -0.01827 96 4YZ 0.05751 0.08704 -0.07428 -0.17555 -0.18062 97 10 H 1S 0.04368 0.07887 0.02867 -0.20754 -0.13353 98 2S -0.01298 0.02462 -0.03721 -0.00013 0.01456 99 11 H 1S 0.13155 -0.03215 0.14792 -0.55419 -0.00345 100 2S -0.04613 -0.14996 0.05677 -0.11554 -0.02125 101 12 H 1S -0.13167 -0.03195 0.14768 0.55436 -0.00041 102 2S 0.04557 -0.15019 0.05673 0.11573 -0.02065 103 13 C 1S -0.00278 0.02386 0.02061 -0.00047 -0.00896 104 2S 0.04868 -0.16095 -0.09681 0.02454 -0.04203 105 2PX -0.04451 0.03758 0.00137 0.02435 0.00024 106 2PY 0.02883 -0.10552 -0.08805 -0.11229 -0.03891 107 2PZ 0.01591 0.00910 0.00750 0.02540 0.02977 108 3S 0.04122 -0.15466 -0.25194 -0.14516 0.21344 109 3PX 0.31792 -0.04879 0.27389 -0.24401 0.00450 110 3PY -0.04585 0.28952 0.12838 0.58870 0.00772 111 3PZ 0.16353 0.12685 0.10538 -0.25034 0.03749 112 4XX 0.01788 -0.18397 -0.13971 -0.01146 0.01528 113 4YY 0.02160 0.29136 0.29821 -0.02043 0.00654 114 4ZZ -0.04947 -0.09703 -0.13197 0.05067 -0.02350 115 4XY 0.13262 -0.06380 -0.10146 -0.23493 -0.09032 116 4XZ 0.07574 -0.17960 0.04134 -0.11292 0.11821 117 4YZ -0.00162 -0.14283 -0.21556 0.17681 0.00994 118 14 H 1S -0.07049 0.14636 -0.02366 0.07583 -0.11017 119 2S -0.11787 0.00959 -0.08318 0.23744 0.00334 120 15 H 1S 0.06535 0.23204 0.24549 -0.08341 -0.03555 121 2S 0.02742 0.02898 0.01329 0.05766 -0.00034 122 16 C 1S 0.00285 0.02387 0.02059 0.00054 -0.00895 123 2S -0.04927 -0.16041 -0.09731 -0.02443 -0.04221 124 2PX 0.04463 0.03740 0.00151 -0.02431 0.00009 125 2PY 0.02920 0.10549 0.08807 -0.11243 0.03826 126 2PZ -0.01587 0.00928 0.00750 -0.02562 0.02963 127 3S -0.04143 -0.15581 -0.25065 0.14378 0.21447 128 3PX -0.31812 -0.04785 0.27306 0.24381 0.00588 129 3PY -0.04675 -0.28933 -0.12898 0.58854 -0.00447 130 3PZ -0.16309 0.12662 0.10519 0.25036 0.03902 131 4XX -0.01844 -0.18393 -0.13975 0.01124 0.01530 132 4YY -0.02066 0.29134 0.29807 0.02048 0.00669 133 4ZZ 0.04912 -0.09707 -0.13175 -0.05048 -0.02378 134 4XY 0.13294 0.06351 0.10149 -0.23559 0.08895 135 4XZ -0.07628 -0.17932 0.04117 0.11207 0.11884 136 4YZ -0.00127 0.14292 0.21580 0.17701 -0.00894 137 17 H 1S 0.07090 0.14628 -0.02359 -0.07505 -0.11061 138 2S 0.11789 0.00944 -0.08294 -0.23745 0.00198 139 18 H 1S -0.06465 0.23218 0.24532 0.08375 -0.03505 140 2S -0.02729 0.02895 0.01317 -0.05768 -0.00068 141 19 C 1S 0.00000 -0.00268 0.01002 0.00005 -0.01278 142 2S 0.00009 0.03844 0.06320 0.00018 -0.03930 143 2PX -0.00005 -0.02463 -0.01168 -0.00020 0.06460 144 2PY 0.09358 -0.00013 -0.00002 -0.08855 -0.00026 145 2PZ 0.00001 0.01393 0.01093 -0.00024 0.09069 146 3S -0.00040 -0.16641 -0.44845 -0.00149 0.36482 147 3PX 0.00005 0.06104 -0.28255 -0.00111 0.38006 148 3PY 0.20596 -0.00031 0.00000 0.06792 0.00017 149 3PZ -0.00014 -0.11067 -0.10880 -0.00241 0.89923 150 4XX 0.00040 0.25391 -0.15193 0.00047 -0.17990 151 4YY -0.00042 -0.26768 0.14215 0.00030 -0.08438 152 4ZZ 0.00002 0.01556 -0.00114 -0.00086 0.29423 153 4XY 0.06665 -0.00013 0.00006 0.18834 0.00055 154 4XZ -0.00015 -0.10404 0.10426 0.00077 -0.29797 155 4YZ -0.03559 0.00003 0.00002 -0.06416 -0.00023 156 20 H 1S 0.00001 -0.00880 0.10223 0.00157 -0.54670 157 2S 0.00014 0.08900 0.07120 0.00073 -0.25230 158 21 H 1S -0.00010 -0.06174 0.01091 -0.00093 0.37921 159 2S 0.00007 0.03691 -0.07692 -0.00052 0.20253 160 22 O 1S 0.01320 0.00773 -0.01628 0.01390 0.01133 161 2S -0.01155 0.00645 -0.19172 -0.01408 -0.00661 162 2PX -0.03048 -0.01868 -0.01146 0.07734 -0.05587 163 2PY 0.18866 0.00357 0.01988 0.12006 0.02916 164 2PZ -0.06685 0.03462 -0.05050 -0.06800 0.19129 165 3S -0.17844 -0.11970 0.70853 -0.23175 -0.20636 166 3PX 0.12915 -0.18149 0.17106 -0.19966 -0.04843 167 3PY -0.25003 -0.00770 -0.20196 -0.15554 0.02077 168 3PZ 0.13399 0.05626 0.06284 0.13310 -0.42151 169 4XX -0.14424 -0.04562 -0.00559 -0.04884 0.08440 170 4YY 0.43052 0.00256 -0.05026 0.20198 -0.01597 171 4ZZ -0.21861 0.07916 -0.07604 -0.09308 -0.04082 172 4XY -0.32689 -0.04735 -0.00945 -0.02972 0.05395 173 4XZ 0.18693 0.00853 0.01105 0.04217 0.07512 174 4YZ 0.00795 0.00915 -0.06383 -0.00203 0.37979 175 23 O 1S -0.01317 0.00780 -0.01630 -0.01396 0.01125 176 2S 0.01158 0.00672 -0.19198 0.01385 -0.00653 177 2PX 0.03039 -0.01868 -0.01154 -0.07706 -0.05633 178 2PY 0.18863 -0.00420 -0.01989 0.12017 -0.02851 179 2PZ 0.06701 0.03436 -0.05046 0.06697 0.19169 180 3S 0.17788 -0.12142 0.70966 0.23339 -0.20512 181 3PX -0.12984 -0.18153 0.17141 0.19985 -0.04733 182 3PY -0.25002 0.00838 0.20216 -0.15524 -0.02161 183 3PZ -0.13379 0.05691 0.06267 -0.13076 -0.42225 184 4XX 0.14404 -0.04601 -0.00572 0.04837 0.08469 185 4YY -0.43053 0.00414 -0.05031 -0.20197 -0.01702 186 4ZZ 0.21895 0.07839 -0.07601 0.09328 -0.04040 187 4XY -0.32670 0.04838 0.00957 -0.02950 -0.05412 188 4XZ -0.18701 0.00909 0.01111 -0.04261 0.07486 189 4YZ 0.00785 -0.00919 0.06382 0.00003 -0.37976 141 142 143 144 145 V V V V V Eigenvalues -- 1.98887 2.01315 2.01546 2.02324 2.05925 1 1 C 1S -0.00012 -0.00263 -0.00344 0.00579 0.00039 2 2S 0.11763 0.10993 0.20747 0.31617 0.13613 3 2PX -0.05787 -0.21836 -0.00426 -0.01580 0.01613 4 2PY -0.07311 0.00668 -0.00993 -0.11374 -0.21800 5 2PZ 0.01384 0.05428 0.08235 0.00521 -0.01426 6 3S 0.26953 0.47801 -0.86036 -0.16451 0.05030 7 3PX -0.32168 0.42560 0.55269 0.05408 -0.10748 8 3PY -0.12673 0.40147 0.39823 0.35913 0.23113 9 3PZ 0.56329 -0.14352 -0.93260 -0.26999 0.14124 10 4XX -0.09350 -0.12278 -0.06492 -0.10433 0.35819 11 4YY 0.08766 0.03054 0.03761 -0.12141 -0.43306 12 4ZZ 0.06305 0.13808 -0.04017 0.21569 0.13678 13 4XY -0.06789 0.09590 0.02825 0.01438 -0.02748 14 4XZ 0.14717 0.36572 -0.15841 -0.07754 -0.04095 15 4YZ 0.03988 -0.18821 0.08452 -0.14983 0.06888 16 2 C 1S -0.00060 0.01473 -0.00637 0.00004 0.00458 17 2S -0.18443 0.45854 0.19364 -0.51439 0.22266 18 2PX -0.04820 -0.06355 0.13162 0.00143 -0.08225 19 2PY 0.06255 -0.08354 -0.04471 0.17148 -0.04172 20 2PZ 0.07029 0.05218 -0.12467 -0.05540 0.09125 21 3S 0.44595 -1.02027 -0.65471 0.77376 -0.39405 22 3PX 0.18178 0.21254 -0.51843 -0.00073 0.05697 23 3PY -0.10492 0.38944 0.61825 -0.63505 0.20542 24 3PZ 0.04641 0.00706 0.13055 0.17990 -0.02629 25 4XX 0.04965 0.01172 -0.16404 0.04108 -0.02364 26 4YY 0.07471 0.08642 0.13787 -0.07779 0.10053 27 4ZZ -0.09547 -0.10925 0.00860 0.04611 -0.08257 28 4XY -0.17708 -0.05854 0.26645 0.04157 0.04003 29 4XZ -0.08096 -0.05897 0.16326 -0.13471 -0.05195 30 4YZ 0.01984 0.03164 -0.12941 -0.06107 0.09228 31 3 C 1S 0.00060 0.01474 0.00631 0.00007 0.00461 32 2S 0.18430 0.45831 -0.19277 -0.51522 0.22306 33 2PX 0.04822 -0.06386 -0.13137 0.00095 -0.08245 34 2PY 0.06252 0.08343 -0.04421 -0.17166 0.04157 35 2PZ -0.07034 0.05241 0.12476 -0.05491 0.09124 36 3S -0.44590 -1.01920 0.65481 0.77667 -0.39562 37 3PX -0.18190 0.21377 0.51757 0.00123 0.05765 38 3PY -0.10517 -0.38831 0.61712 0.63762 -0.20571 39 3PZ -0.04632 0.00668 -0.13117 0.17937 -0.02589 40 4XX -0.04961 0.01187 0.16378 0.04176 -0.02385 41 4YY -0.07478 0.08623 -0.13770 -0.07839 0.10070 42 4ZZ 0.09548 -0.10925 -0.00849 0.04610 -0.08264 43 4XY -0.17706 0.05906 0.26655 -0.04042 -0.03972 44 4XZ 0.08095 -0.05930 -0.16240 -0.13538 -0.05230 45 4YZ 0.01991 -0.03166 -0.12970 0.06046 -0.09190 46 4 C 1S 0.00013 -0.00262 0.00344 0.00582 0.00035 47 2S -0.11772 0.10924 -0.20876 0.31552 0.13504 48 2PX 0.05791 -0.21833 0.00478 -0.01573 0.01602 49 2PY -0.07316 -0.00672 -0.01050 0.11365 0.21799 50 2PZ -0.01382 0.05405 -0.08244 0.00491 -0.01440 51 3S -0.26986 0.48044 0.85951 -0.16205 0.05474 52 3PX 0.32160 0.42444 -0.55372 0.05211 -0.10809 53 3PY -0.12625 -0.40019 0.40050 -0.35761 -0.22972 54 3PZ -0.56315 -0.14123 0.93369 -0.26658 0.14332 55 4XX 0.09360 -0.12247 0.06530 -0.10409 0.35846 56 4YY -0.08764 0.03034 -0.03687 -0.12166 -0.43309 57 4ZZ -0.06318 0.13814 0.03892 0.21596 0.13672 58 4XY -0.06779 -0.09591 0.02848 -0.01422 0.02724 59 4XZ -0.14713 0.36606 0.15797 -0.07687 -0.04063 60 4YZ 0.03957 0.18835 0.08365 0.15016 -0.06904 61 5 H 1S 0.15514 -0.26020 -0.15135 -0.24638 0.08947 62 2S 0.16010 -0.21266 -0.29999 -0.08181 -0.01870 63 6 H 1S -0.15476 -0.25977 0.15275 -0.24576 0.08966 64 2S -0.16001 -0.21188 0.30080 -0.08061 -0.01820 65 7 C 1S 0.00521 -0.00914 -0.01021 0.01046 0.00450 66 2S 0.16806 -0.05635 -0.45336 0.05648 0.13638 67 2PX 0.02962 0.00729 -0.03164 0.05738 0.02365 68 2PY 0.01965 0.04955 0.08779 -0.13742 -0.01501 69 2PZ -0.06788 0.00329 0.12957 -0.01346 -0.02536 70 3S -0.57493 0.51324 1.61082 -0.49666 0.02089 71 3PX -0.16706 -0.06216 0.23861 -0.05908 -0.04210 72 3PY 0.11704 0.02253 -0.72185 0.12620 0.02148 73 3PZ 0.43391 -0.10721 -0.72395 0.10992 0.06459 74 4XX -0.01749 -0.04510 -0.01165 0.14836 0.13741 75 4YY 0.03038 0.03390 -0.09920 -0.15878 -0.07019 76 4ZZ 0.00109 0.00297 0.12501 0.04474 -0.03682 77 4XY -0.07736 -0.07123 0.07068 0.17794 -0.00412 78 4XZ 0.00843 -0.01097 -0.03021 0.10597 -0.00933 79 4YZ 0.00842 0.22082 0.09763 -0.31555 0.15624 80 8 H 1S -0.04975 -0.17190 -0.03604 0.27124 -0.08780 81 2S -0.11058 -0.01376 0.22771 -0.09377 0.00326 82 9 C 1S -0.00521 -0.00912 0.01019 0.01050 0.00451 83 2S -0.16796 -0.05565 0.45307 0.05835 0.13626 84 2PX -0.02964 0.00734 0.03135 0.05746 0.02360 85 2PY 0.01966 -0.04941 0.08734 0.13779 0.01498 86 2PZ 0.06786 0.00313 -0.12943 -0.01396 -0.02523 87 3S 0.57479 0.51044 -1.61018 -0.50331 0.02128 88 3PX 0.16711 -0.06264 -0.23803 -0.06007 -0.04209 89 3PY 0.11724 -0.02397 -0.72141 -0.12928 -0.02159 90 3PZ -0.43397 -0.10588 0.72369 0.11293 0.06447 91 4XX 0.01750 -0.04511 0.01108 0.14849 0.13728 92 4YY -0.03055 0.03415 0.09991 -0.15861 -0.07020 93 4ZZ -0.00095 0.00268 -0.12526 0.04437 -0.03674 94 4XY -0.07738 0.07132 0.07126 -0.17758 0.00428 95 4XZ -0.00845 -0.01096 0.02980 0.10595 -0.00957 96 4YZ 0.00853 -0.22060 0.09689 0.31591 -0.15620 97 10 H 1S 0.04983 -0.17192 0.03533 0.27135 -0.08798 98 2S 0.11064 -0.01421 -0.22733 -0.09472 0.00326 99 11 H 1S 0.10070 -0.03007 0.15725 0.11928 -0.04992 100 2S -0.03327 -0.01631 0.14271 0.11926 -0.03534 101 12 H 1S -0.10082 -0.03033 -0.15759 0.11865 -0.04984 102 2S 0.03320 -0.01661 -0.14308 0.11865 -0.03553 103 13 C 1S 0.00108 0.00142 0.01902 0.01322 -0.00754 104 2S 0.28239 -0.11396 -0.29312 -0.03696 -0.18249 105 2PX -0.10850 -0.05567 0.18727 0.06136 0.01917 106 2PY 0.01492 -0.06360 0.02676 0.03857 -0.05949 107 2PZ 0.04213 -0.01774 -0.10354 -0.02987 -0.00694 108 3S -0.41122 0.30527 -0.33006 -0.27676 0.28814 109 3PX 0.47159 -0.10171 -0.56344 0.00178 -0.15092 110 3PY -0.23152 0.07737 -0.01826 -0.06380 0.08672 111 3PZ 0.19382 0.08517 -0.35642 -0.03738 0.13930 112 4XX -0.00099 -0.11604 -0.02651 0.07238 0.02108 113 4YY 0.04587 0.12608 -0.08945 0.02588 0.04513 114 4ZZ -0.07362 -0.01274 0.14682 -0.06907 -0.07483 115 4XY 0.10738 0.04976 -0.12052 0.09291 0.00899 116 4XZ 0.13500 -0.10830 -0.22144 -0.12235 -0.09121 117 4YZ 0.04303 0.10012 -0.22036 -0.13456 -0.02465 118 14 H 1S -0.07554 0.12395 0.18198 0.04307 0.00654 119 2S -0.14402 -0.06763 0.17560 0.03288 0.00149 120 15 H 1S 0.07763 -0.02725 -0.01549 0.12868 0.04156 121 2S 0.10548 -0.02574 -0.16147 -0.00563 0.01910 122 16 C 1S -0.00110 0.00139 -0.01906 0.01313 -0.00752 123 2S -0.28236 -0.11343 0.29373 -0.03585 -0.18211 124 2PX 0.10853 -0.05600 -0.18745 0.06063 0.01908 125 2PY 0.01491 0.06365 0.02666 -0.03845 0.05953 126 2PZ -0.04209 -0.01757 0.10369 -0.02945 -0.00693 127 3S 0.41140 0.30569 0.33007 -0.27503 0.28673 128 3PX -0.47163 -0.10065 0.56389 0.00387 -0.15003 129 3PY -0.23146 -0.07732 -0.01830 0.06371 -0.08651 130 3PZ -0.19392 0.08591 0.35616 -0.03596 0.13952 131 4XX 0.00114 -0.11593 0.02631 0.07253 0.02109 132 4YY -0.04607 0.12626 0.08922 0.02614 0.04509 133 4ZZ 0.07367 -0.01307 -0.14649 -0.06960 -0.07482 134 4XY 0.10751 -0.04991 -0.12012 -0.09336 -0.00887 135 4XZ -0.13500 -0.10795 0.22246 -0.12146 -0.09100 136 4YZ 0.04292 -0.10043 -0.22058 0.13367 0.02459 137 17 H 1S 0.07544 0.12360 -0.18243 0.04234 0.00639 138 2S 0.14408 -0.06796 -0.17561 0.03218 0.00137 139 18 H 1S -0.07768 -0.02719 0.01493 0.12867 0.04169 140 2S -0.10547 -0.02538 0.16150 -0.00501 0.01932 141 19 C 1S 0.00002 -0.03845 0.00012 -0.03336 -0.02134 142 2S 0.00000 -0.27277 0.00061 -0.17214 0.06540 143 2PX -0.00005 0.05855 -0.00022 0.05631 0.11813 144 2PY -0.28702 -0.00027 -0.18103 -0.00042 -0.00013 145 2PZ -0.00002 0.04161 -0.00004 0.00955 -0.13653 146 3S -0.00036 1.26573 -0.00380 1.06571 0.80288 147 3PX 0.00011 0.21508 -0.00051 0.16382 -0.28787 148 3PY 0.17170 0.00017 0.08599 0.00017 0.00007 149 3PZ 0.00013 -0.43146 0.00001 0.27473 -0.56966 150 4XX 0.00005 0.11751 0.00012 -0.10953 0.06190 151 4YY 0.00013 -0.22046 0.00063 -0.20028 0.03680 152 4ZZ -0.00016 0.10205 -0.00086 0.36443 -0.07720 153 4XY 0.59535 0.00048 0.32203 0.00076 0.00010 154 4XZ -0.00006 -0.01910 -0.00021 0.07398 0.43830 155 4YZ -0.23798 -0.00031 -0.14658 -0.00039 -0.00027 156 20 H 1S 0.00009 -0.14086 0.00100 -0.42754 0.21715 157 2S -0.00001 0.04186 0.00025 -0.14296 0.01801 158 21 H 1S 0.00013 -0.22458 0.00060 -0.12321 -0.51859 159 2S 0.00011 -0.19379 0.00024 0.00310 -0.20156 160 22 O 1S 0.02358 -0.00460 -0.00010 -0.00233 0.02092 161 2S -0.04094 0.48989 -0.33290 0.22863 0.15421 162 2PX 0.22160 0.13709 0.07825 -0.06067 -0.18409 163 2PY 0.16827 -0.09215 0.17448 -0.04698 -0.01807 164 2PZ -0.10047 -0.13858 0.00946 0.03973 0.00369 165 3S -0.44181 -0.92112 0.90336 -0.41719 -0.64721 166 3PX -0.39430 -0.09931 0.04945 0.16844 0.32971 167 3PY -0.06762 0.19151 -0.30043 0.08209 0.22328 168 3PZ 0.17553 0.18673 -0.09265 -0.13924 0.14579 169 4XX 0.02035 0.00878 -0.06583 0.02136 -0.03543 170 4YY 0.08978 0.17744 0.00797 0.08594 0.05408 171 4ZZ -0.07284 -0.00102 -0.09455 -0.03913 0.08672 172 4XY 0.25580 -0.04651 0.05318 -0.07969 -0.16895 173 4XZ -0.08364 0.17493 -0.04023 0.09843 -0.10855 174 4YZ -0.06874 0.01639 -0.04370 0.16712 -0.14130 175 23 O 1S -0.02357 -0.00460 0.00010 -0.00235 0.02094 176 2S 0.04063 0.49081 0.33082 0.22989 0.15500 177 2PX -0.22159 0.13686 -0.07816 -0.06109 -0.18407 178 2PY 0.16819 0.09268 0.17409 0.04776 0.01829 179 2PZ 0.10058 -0.13849 -0.00935 0.03974 0.00375 180 3S 0.44236 -0.92338 -0.89903 -0.42028 -0.64959 181 3PX 0.39421 -0.09942 -0.05006 0.16855 0.32918 182 3PY -0.06752 -0.19237 -0.29944 -0.08329 -0.22387 183 3PZ -0.17574 0.18671 0.09279 -0.13904 0.14580 184 4XX -0.02038 0.00895 0.06575 0.02159 -0.03531 185 4YY -0.08983 0.17737 -0.00869 0.08583 0.05421 186 4ZZ 0.07286 -0.00073 0.09461 -0.03871 0.08683 187 4XY 0.25566 0.04664 0.05271 0.07995 0.16898 188 4XZ 0.08360 0.17492 0.03959 0.09868 -0.10853 189 4YZ -0.06876 -0.01657 -0.04303 -0.16729 0.14104 146 147 148 149 150 V V V V V Eigenvalues -- 2.07781 2.09879 2.11356 2.18124 2.18373 1 1 C 1S 0.00573 -0.02897 0.00775 0.02864 0.02954 2 2S 0.00806 -0.76563 -0.02386 0.45916 0.64202 3 2PX 0.09137 -0.11861 -0.03415 -0.15815 -0.04773 4 2PY 0.00966 -0.02306 0.03315 0.03187 -0.21262 5 2PZ -0.02832 -0.09455 -0.00287 0.19444 0.08659 6 3S -0.24502 2.89600 -0.16229 -1.89471 -0.67406 7 3PX -0.25305 -0.01942 0.13968 0.99546 0.26019 8 3PY -0.14735 -0.70026 -0.10286 1.06000 0.45033 9 3PZ 0.13958 1.03934 -0.05101 -1.16500 -0.54849 10 4XX 0.00988 0.16378 0.00845 -0.06280 0.16213 11 4YY 0.01752 0.00163 0.04622 0.00412 -0.24319 12 4ZZ -0.03178 -0.03673 -0.02890 0.09695 0.08498 13 4XY -0.06280 0.14651 -0.05336 -0.18424 -0.08460 14 4XZ -0.01752 0.17511 0.13922 0.41931 0.15027 15 4YZ 0.10738 0.08400 -0.01964 -0.15708 -0.10945 16 2 C 1S -0.01117 0.02609 0.00402 -0.00981 -0.00960 17 2S -0.18279 0.37289 -0.02280 -0.02619 -0.20601 18 2PX -0.08820 -0.08533 -0.05799 0.05872 0.05245 19 2PY -0.02335 0.05575 0.03388 -0.01845 0.04097 20 2PZ 0.17743 -0.06362 0.09839 -0.07578 -0.08116 21 3S 0.91958 -1.46085 -0.03050 0.20682 0.36748 22 3PX 0.21588 0.33222 -0.21347 -0.09862 -0.12316 23 3PY -0.52756 0.37206 0.22150 0.00048 -0.18600 24 3PZ 0.11648 0.31027 -0.10693 0.15493 0.08833 25 4XX 0.35873 -0.22564 -0.07102 -0.01170 -0.09778 26 4YY -0.18734 0.14149 0.13513 0.02307 0.01689 27 4ZZ -0.09868 0.00964 -0.08615 -0.01845 0.09484 28 4XY -0.17911 -0.11050 0.08060 0.05683 0.13062 29 4XZ -0.04917 -0.24315 -0.06891 -0.04759 0.00439 30 4YZ -0.06599 -0.28364 0.07422 -0.05195 0.06137 31 3 C 1S -0.01125 -0.02600 0.00400 0.00987 -0.00955 32 2S -0.18386 -0.37159 -0.02303 0.02729 -0.20628 33 2PX -0.08789 0.08550 -0.05787 -0.05908 0.05207 34 2PY 0.02348 0.05577 -0.03379 -0.01825 -0.04116 35 2PZ 0.17755 0.06305 0.09846 0.07638 -0.08062 36 3S 0.92404 1.45578 -0.02927 -0.20867 0.36758 37 3PX 0.21497 -0.33218 -0.21384 0.09927 -0.12237 38 3PY 0.52916 0.37021 -0.22160 -0.00056 0.18696 39 3PZ 0.11598 -0.31023 -0.10756 -0.15545 0.08761 40 4XX 0.35943 0.22478 -0.07073 0.01243 -0.09755 41 4YY -0.18793 -0.14090 0.13507 -0.02318 0.01660 42 4ZZ -0.09860 -0.00956 -0.08626 0.01780 0.09497 43 4XY 0.17900 -0.11085 -0.08081 0.05769 -0.13017 44 4XZ -0.04855 0.24320 -0.06856 0.04757 0.00471 45 4YZ 0.06523 -0.28379 -0.07468 -0.05154 -0.06162 46 4 C 1S 0.00581 0.02891 0.00780 -0.02882 0.02936 47 2S 0.01022 0.76548 -0.02266 -0.46320 0.63917 48 2PX 0.09161 0.11829 -0.03406 0.15851 -0.04665 49 2PY -0.00969 -0.02272 -0.03319 0.03055 0.21282 50 2PZ -0.02803 0.09466 -0.00267 -0.19502 0.08537 51 3S -0.25344 -2.89375 -0.16645 1.89872 -0.66247 52 3PX -0.25259 0.02000 0.13992 -0.99698 0.25373 53 3PY 0.14502 -0.70135 0.10176 1.06271 -0.44359 54 3PZ 0.13638 -1.03933 -0.05236 1.16864 -0.54110 55 4XX 0.00941 -0.16325 0.00818 0.06155 0.16250 56 4YY 0.01758 -0.00239 0.04620 -0.00248 -0.24326 57 4ZZ -0.03170 0.03705 -0.02873 -0.09739 0.08437 58 4XY 0.06315 0.14620 0.05361 -0.18473 0.08346 59 4XZ -0.01786 -0.17500 0.13933 -0.42033 0.14739 60 4YZ -0.10716 0.08402 0.01983 -0.15768 0.10840 61 5 H 1S 0.16218 0.01969 0.03465 -0.15621 -0.06350 62 2S 0.11935 0.14044 0.01721 -0.49004 -0.22562 63 6 H 1S 0.16204 -0.02006 0.03468 0.15650 -0.06249 64 2S 0.11883 -0.14109 0.01697 0.49160 -0.22242 65 7 C 1S 0.02663 -0.00202 0.00623 -0.01258 -0.00528 66 2S 0.33935 -0.27293 0.33464 -0.21340 -0.22786 67 2PX 0.00509 -0.02688 0.01679 -0.00065 0.01295 68 2PY -0.08330 0.04668 -0.14016 0.00315 0.03799 69 2PZ -0.04508 0.14366 -0.03897 0.06353 0.04029 70 3S -0.86817 0.87842 -0.15084 0.61081 -0.03868 71 3PX -0.17058 0.03746 0.03064 0.03763 0.03234 72 3PY 0.02452 -0.07573 0.18910 -0.36574 -0.16488 73 3PZ 0.54164 -0.35571 0.12225 -0.18025 -0.16706 74 4XX 0.23700 -0.08469 0.23575 -0.01518 -0.00662 75 4YY -0.02896 -0.10262 -0.29352 -0.02185 0.03576 76 4ZZ -0.17599 0.13792 0.10175 0.02603 -0.01710 77 4XY 0.00478 -0.06094 0.03396 -0.08909 0.07627 78 4XZ 0.20449 -0.23188 -0.11755 -0.01947 0.08763 79 4YZ 0.11672 -0.04118 0.09895 -0.01370 -0.15296 80 8 H 1S 0.05660 -0.15361 -0.10705 -0.02184 0.17802 81 2S -0.12333 0.05430 -0.00379 0.06330 0.03124 82 9 C 1S 0.02664 0.00192 0.00623 0.01262 -0.00519 83 2S 0.34010 0.27154 0.33498 0.21506 -0.22633 84 2PX 0.00516 0.02688 0.01679 0.00056 0.01296 85 2PY 0.08351 0.04624 0.14024 0.00349 -0.03799 86 2PZ -0.04540 -0.14351 -0.03920 -0.06380 0.03990 87 3S -0.87121 -0.87488 -0.15108 -0.61092 -0.04434 88 3PX -0.17080 -0.03704 0.03077 -0.03775 0.03162 89 3PY -0.02510 -0.07564 -0.18898 -0.36690 0.16207 90 3PZ 0.54272 0.35372 0.12243 0.18142 -0.16508 91 4XX 0.23719 0.08367 0.23595 0.01538 -0.00659 92 4YY -0.02864 0.10308 -0.29330 0.02144 0.03576 93 4ZZ -0.17641 -0.13754 0.10143 -0.02587 -0.01710 94 4XY -0.00484 -0.06096 -0.03381 -0.08860 -0.07694 95 4XZ 0.20529 0.23128 -0.11726 0.01887 0.08775 96 4YZ -0.11662 -0.04081 -0.09917 -0.01472 0.15287 97 10 H 1S 0.05712 0.15334 -0.10686 0.02065 0.17809 98 2S -0.12353 -0.05391 -0.00381 -0.06352 0.03062 99 11 H 1S 0.11471 0.05360 -0.14769 0.02680 0.01524 100 2S 0.15971 -0.08843 -0.08760 0.03784 0.01552 101 12 H 1S 0.11432 -0.05366 -0.14766 -0.02691 0.01495 102 2S 0.15986 0.08810 -0.08735 -0.03798 0.01504 103 13 C 1S 0.02152 0.01301 -0.00923 -0.01409 0.00376 104 2S -0.34247 0.04330 -0.06425 -0.29393 0.12511 105 2PX 0.08353 0.04450 -0.00266 0.05946 -0.01181 106 2PY -0.08861 -0.04299 -0.01196 -0.01033 0.03247 107 2PZ -0.11470 -0.02498 0.03433 -0.01130 0.00192 108 3S -0.23281 -0.72735 0.22031 0.72417 -0.16082 109 3PX -0.28076 0.20111 0.15622 -0.30227 0.01828 110 3PY 0.19476 -0.09857 0.03550 0.25827 -0.08941 111 3PZ -0.14622 -0.12906 0.42358 0.00559 -0.19039 112 4XX -0.08178 -0.03372 0.28313 0.01448 -0.23820 113 4YY 0.25266 -0.07691 -0.02922 -0.03482 -0.02220 114 4ZZ -0.09731 0.12719 -0.28105 0.05312 0.25431 115 4XY 0.27440 -0.19884 -0.16403 -0.08718 0.06584 116 4XZ -0.16637 0.11219 -0.19492 -0.05908 0.09780 117 4YZ 0.15357 -0.08851 -0.29415 -0.08373 0.05511 118 14 H 1S 0.31296 -0.06356 -0.25216 -0.03141 0.12819 119 2S 0.07931 0.07988 -0.08660 0.07603 0.01764 120 15 H 1S -0.03985 -0.01044 0.38509 -0.04739 -0.18772 121 2S -0.01013 0.01247 0.04934 -0.05442 -0.01503 122 16 C 1S 0.02146 -0.01307 -0.00924 0.01407 0.00384 123 2S -0.34293 -0.04261 -0.06426 0.29305 0.12701 124 2PX 0.08340 -0.04477 -0.00270 -0.05937 -0.01225 125 2PY 0.08858 -0.04316 0.01185 -0.01012 -0.03251 126 2PZ -0.11458 0.02522 0.03433 0.01127 0.00204 127 3S -0.22936 0.72857 0.22083 -0.72318 -0.16466 128 3PX -0.28130 -0.20100 0.15587 0.30220 0.02019 129 3PY -0.19564 -0.09817 -0.03561 0.25769 0.09090 130 3PZ -0.14575 0.12910 0.42392 -0.00407 -0.19035 131 4XX -0.08160 0.03356 0.28324 -0.01279 -0.23842 132 4YY 0.25290 0.07639 -0.02923 0.03505 -0.02194 133 4ZZ -0.09776 -0.12673 -0.28119 -0.05498 0.25406 134 4XY -0.27487 -0.19837 0.16372 -0.08675 -0.06631 135 4XZ -0.16680 -0.11181 -0.19495 0.05828 0.09812 136 4YZ -0.15369 -0.08848 0.29403 -0.08318 -0.05568 137 17 H 1S 0.31304 0.06322 -0.25203 0.03052 0.12834 138 2S 0.07905 -0.08004 -0.08672 -0.07618 0.01717 139 18 H 1S -0.03987 0.01004 0.38516 0.04884 -0.18749 140 2S -0.01014 -0.01251 0.04943 0.05451 -0.01472 141 19 C 1S 0.01864 -0.00005 0.00406 0.00011 -0.03079 142 2S 0.03151 0.00018 -0.22077 0.00134 -0.43031 143 2PX -0.05176 0.00025 -0.08211 -0.00004 0.00014 144 2PY 0.00007 0.03416 0.00002 0.05470 0.00020 145 2PZ 0.01723 -0.00012 0.03870 0.00000 0.00803 146 3S -0.51366 0.00136 0.03364 -0.00375 1.07734 147 3PX 0.07719 -0.00063 0.42119 -0.00205 0.65765 148 3PY -0.00013 -0.09434 -0.00007 0.02359 0.00008 149 3PZ 0.25661 -0.00098 0.06376 0.00147 -0.43044 150 4XX -0.00235 -0.00002 0.11626 -0.00117 0.36752 151 4YY 0.11652 -0.00034 0.18310 -0.00078 0.27665 152 4ZZ -0.11501 0.00036 -0.30141 0.00197 -0.64635 153 4XY 0.00002 0.02024 0.00002 -0.21563 -0.00076 154 4XZ -0.14192 0.00065 -0.25576 0.00054 -0.20971 155 4YZ 0.00036 0.23786 0.00028 -0.44907 -0.00130 156 20 H 1S 0.04591 0.00000 0.11319 -0.00098 0.31254 157 2S -0.04620 0.00016 -0.02946 0.00007 -0.02114 158 21 H 1S 0.22744 -0.00088 0.24597 -0.00002 0.05394 159 2S 0.11549 -0.00044 0.09598 0.00024 -0.06352 160 22 O 1S 0.00553 0.00817 0.00315 -0.02043 0.01563 161 2S -0.23049 0.33300 -0.12504 0.13959 -0.12973 162 2PX -0.02411 0.08173 0.09784 0.11823 0.04734 163 2PY 0.04978 -0.03874 0.07314 -0.09875 0.11742 164 2PZ 0.01674 0.01071 -0.01531 -0.13578 -0.04602 165 3S 0.32367 -1.10405 0.16843 0.60056 0.03808 166 3PX -0.00463 -0.45919 -0.08022 0.11390 0.23753 167 3PY -0.07750 0.17859 -0.05953 -0.03159 -0.03149 168 3PZ -0.03365 0.04683 -0.07426 0.14757 0.00039 169 4XX 0.09921 0.04706 0.09351 -0.18126 0.18903 170 4YY -0.07641 0.12105 -0.02455 0.04094 -0.01793 171 4ZZ -0.07084 -0.02940 -0.08820 0.13131 -0.15050 172 4XY 0.06342 0.01688 0.07981 -0.13618 -0.01784 173 4XZ 0.01957 -0.05404 0.03811 0.16247 0.15494 174 4YZ 0.03516 0.11013 0.03184 -0.27266 0.04235 175 23 O 1S 0.00550 -0.00816 0.00313 0.02032 0.01576 176 2S -0.23146 -0.33166 -0.12534 -0.13900 -0.13083 177 2PX -0.02429 -0.08198 0.09784 -0.11846 0.04657 178 2PY -0.04989 -0.03842 -0.07312 -0.09808 -0.11814 179 2PZ 0.01665 -0.01079 -0.01544 0.13605 -0.04515 180 3S 0.32706 1.10123 0.16979 -0.60017 0.03449 181 3PX -0.00336 0.45950 -0.07971 -0.11551 0.23689 182 3PY 0.07809 0.17786 0.05968 -0.03153 0.03139 183 3PZ -0.03374 -0.04621 -0.07420 -0.14765 -0.00060 184 4XX 0.09908 -0.04754 0.09338 0.17996 0.19018 185 4YY -0.07672 -0.12066 -0.02470 -0.04086 -0.01824 186 4ZZ -0.07079 0.02993 -0.08805 -0.13034 -0.15137 187 4XY -0.06338 0.01734 -0.07983 -0.13630 0.01692 188 4XZ 0.01979 0.05385 0.03825 -0.16353 0.15381 189 4YZ -0.03479 0.11039 -0.03158 -0.27233 -0.04404 151 152 153 154 155 V V V V V Eigenvalues -- 2.23784 2.26189 2.27821 2.27961 2.31627 1 1 C 1S 0.01493 0.00356 0.01777 0.01600 0.00404 2 2S 0.27131 0.31995 0.13320 0.31326 -0.15406 3 2PX -0.02219 -0.03445 0.07141 -0.03341 0.05168 4 2PY 0.03740 -0.14713 -0.10686 0.01073 0.00857 5 2PZ 0.05498 0.06926 -0.01750 0.03511 -0.07484 6 3S -0.87044 -0.06779 -0.33734 -1.37872 0.27096 7 3PX 0.17265 0.29396 0.21196 0.07818 -0.39902 8 3PY 0.18001 0.40652 0.11528 0.43378 -0.34145 9 3PZ -0.28358 -0.23798 -0.05205 -0.47118 0.21997 10 4XX -0.07188 0.00502 -0.28124 -0.07851 0.09100 11 4YY -0.03116 -0.19704 -0.10289 -0.01282 -0.01266 12 4ZZ 0.09170 0.16789 0.42929 0.05174 -0.04920 13 4XY 0.17027 0.08318 0.13940 0.15372 -0.14711 14 4XZ 0.19337 0.05483 0.02390 -0.02642 -0.22282 15 4YZ 0.09590 -0.03716 0.00846 0.13035 -0.07112 16 2 C 1S 0.00555 0.00538 0.00962 -0.03401 -0.00912 17 2S 0.41110 0.13913 -0.07502 -0.39087 -0.43277 18 2PX 0.01149 0.03069 -0.00416 0.00370 0.00153 19 2PY -0.10835 0.00055 0.03918 0.01193 0.07784 20 2PZ -0.01846 -0.06480 -0.00206 0.10892 0.08120 21 3S -1.17968 -0.46940 -0.08345 2.70836 1.25930 22 3PX -0.48250 0.32869 -0.09246 0.41768 -0.13432 23 3PY 0.98339 -0.22385 -0.01497 -1.54212 -0.74930 24 3PZ -0.20224 0.05044 -0.01238 0.05321 -0.20905 25 4XX -0.17415 0.21904 0.03585 0.36137 0.08210 26 4YY 0.23225 -0.31149 0.10550 -0.07275 -0.01453 27 4ZZ -0.10867 0.07246 -0.10189 -0.20762 0.01101 28 4XY 0.24408 -0.18375 0.12527 -0.10258 0.24265 29 4XZ -0.04074 0.04988 -0.06664 -0.00031 -0.11260 30 4YZ 0.18055 -0.17603 0.04772 -0.05689 -0.06943 31 3 C 1S -0.00553 0.00533 0.00963 0.03399 0.00912 32 2S -0.41089 0.13869 -0.07502 0.39091 0.43265 33 2PX -0.01152 0.03074 -0.00415 -0.00372 -0.00153 34 2PY -0.10838 -0.00053 -0.03925 0.01202 0.07790 35 2PZ 0.01850 -0.06477 -0.00215 -0.10895 -0.08127 36 3S 1.17897 -0.46651 -0.08467 -2.70795 -1.25936 37 3PX 0.48220 0.32911 -0.09265 -0.41688 0.13407 38 3PY 0.98311 0.22537 0.01442 -1.54168 -0.74981 39 3PZ 0.20237 0.05047 -0.01241 -0.05343 0.20857 40 4XX 0.17391 0.21918 0.03561 -0.36088 -0.08161 41 4YY -0.23212 -0.31154 0.10545 0.07229 0.01478 42 4ZZ 0.10876 0.07241 -0.10167 0.20756 -0.01175 43 4XY 0.24428 0.18415 -0.12537 -0.10257 0.24195 44 4XZ 0.04087 0.04983 -0.06677 0.00022 0.11214 45 4YZ 0.18041 0.17593 -0.04760 -0.05658 -0.06924 46 4 C 1S -0.01495 0.00359 0.01776 -0.01601 -0.00402 47 2S -0.27171 0.32034 0.13296 -0.31301 0.15411 48 2PX 0.02218 -0.03453 0.07143 0.03334 -0.05160 49 2PY 0.03728 0.14712 0.10689 0.01076 0.00858 50 2PZ -0.05502 0.06935 -0.01749 -0.03506 0.07478 51 3S 0.87093 -0.06971 -0.33638 1.37868 -0.27148 52 3PX -0.17278 0.29436 0.21195 -0.07820 0.39896 53 3PY 0.18025 -0.40718 -0.11500 0.43345 -0.34133 54 3PZ 0.28402 -0.23887 -0.05180 0.47103 -0.22026 55 4XX 0.07189 0.00501 -0.28118 0.07876 -0.09105 56 4YY 0.03121 -0.19704 -0.10283 0.01272 0.01281 57 4ZZ -0.09174 0.16790 0.42922 -0.05197 0.04911 58 4XY 0.17033 -0.08330 -0.13910 0.15382 -0.14711 59 4XZ -0.19338 0.05496 0.02395 0.02641 0.22285 60 4YZ 0.09587 0.03700 -0.00838 0.13044 -0.07106 61 5 H 1S 0.04530 -0.13408 -0.09948 0.01110 0.03297 62 2S -0.06046 -0.12907 0.02329 -0.07255 0.17652 63 6 H 1S -0.04524 -0.13407 -0.09949 -0.01115 -0.03296 64 2S 0.06060 -0.12931 0.02330 0.07247 -0.17654 65 7 C 1S -0.00646 -0.00849 -0.00418 0.02784 0.00785 66 2S -0.14686 -0.39020 0.05077 0.38665 0.16106 67 2PX 0.02353 -0.01843 0.03640 0.07376 0.01285 68 2PY 0.03845 0.09387 -0.00211 0.07270 0.00557 69 2PZ -0.03577 0.09671 -0.04417 -0.05655 0.06060 70 3S 1.50043 0.43138 0.05462 -2.98738 -1.41681 71 3PX 0.45506 -0.09530 0.01905 -0.60684 0.09626 72 3PY -0.53471 -0.04527 0.07255 1.03307 0.66558 73 3PZ -0.43684 -0.26893 0.05201 1.62241 0.77866 74 4XX 0.25731 -0.27232 0.05680 0.14995 0.08173 75 4YY 0.02019 0.19181 -0.01934 -0.07048 -0.03682 76 4ZZ -0.20386 0.09435 -0.05002 -0.11150 -0.12953 77 4XY -0.19436 -0.04903 0.06083 -0.39450 -0.33609 78 4XZ -0.20471 0.14855 -0.11359 0.06670 -0.35819 79 4YZ -0.02496 -0.02055 -0.03422 -0.03774 -0.18234 80 8 H 1S -0.02385 -0.00352 -0.00515 -0.13774 -0.13553 81 2S 0.16826 0.03405 -0.05025 -0.46583 -0.18528 82 9 C 1S 0.00646 -0.00847 -0.00420 -0.02784 -0.00787 83 2S 0.14722 -0.38991 0.05039 -0.38712 -0.16141 84 2PX -0.02356 -0.01834 0.03632 -0.07383 -0.01271 85 2PY 0.03855 -0.09390 0.00221 0.07253 0.00529 86 2PZ 0.03569 0.09664 -0.04401 0.05675 -0.06058 87 3S -1.50029 0.42906 0.05630 2.98740 1.41743 88 3PX -0.45492 -0.09588 0.01952 0.60646 -0.09610 89 3PY -0.53521 0.04468 -0.07202 1.03385 0.66598 90 3PZ 0.43675 -0.26767 0.05090 -1.62222 -0.77876 91 4XX -0.25718 -0.27233 0.05668 -0.14994 -0.08152 92 4YY -0.02053 0.19186 -0.01938 0.07065 0.03715 93 4ZZ 0.20406 0.09429 -0.04988 0.11130 0.12892 94 4XY -0.19438 0.04910 -0.06102 -0.39457 -0.33663 95 4XZ 0.20466 0.14875 -0.11378 -0.06669 0.35746 96 4YZ -0.02506 0.02063 0.03425 -0.03777 -0.18217 97 10 H 1S 0.02368 -0.00357 -0.00507 0.13780 0.13558 98 2S -0.16827 0.03371 -0.04993 0.46586 0.18535 99 11 H 1S 0.20459 0.25654 -0.03159 -0.10114 -0.07096 100 2S 0.22792 0.13083 0.00928 -0.32822 -0.13302 101 12 H 1S -0.20469 0.25651 -0.03160 0.10147 0.07088 102 2S -0.22796 0.13053 0.00939 0.32837 0.13277 103 13 C 1S 0.02872 0.01047 -0.00125 -0.03966 0.00487 104 2S 0.20221 0.03208 -0.03608 -0.26139 -0.17680 105 2PX 0.04022 0.03765 -0.00646 -0.06886 -0.02007 106 2PY 0.01779 0.02672 -0.00383 0.02157 -0.08013 107 2PZ -0.05577 0.02804 -0.00778 0.06290 0.00306 108 3S -1.56361 -0.13359 0.09558 2.23724 0.71297 109 3PX -0.03494 0.09395 -0.07309 -0.37518 -0.17359 110 3PY -0.42467 -0.03998 -0.02287 0.42894 -0.10857 111 3PZ -0.23607 -0.12602 0.01172 0.53004 -0.13388 112 4XX 0.11326 0.39894 -0.11462 -0.26684 0.01970 113 4YY -0.04735 0.01870 -0.00746 0.08581 -0.17160 114 4ZZ -0.08155 -0.38802 0.13416 0.18294 0.23225 115 4XY 0.19811 -0.12525 0.07619 -0.24130 0.15642 116 4XZ -0.18571 0.08540 -0.06188 -0.08927 0.19389 117 4YZ 0.20748 -0.03043 0.02786 -0.28751 0.10463 118 14 H 1S 0.21130 -0.23734 0.09592 -0.07653 -0.00339 119 2S 0.02521 0.05149 0.00406 -0.05054 -0.07163 120 15 H 1S 0.06427 0.21019 -0.07513 -0.05442 -0.27874 121 2S 0.03951 -0.12937 -0.01694 -0.00637 -0.07742 122 16 C 1S -0.02873 0.01042 -0.00123 0.03967 -0.00489 123 2S -0.20236 0.03178 -0.03609 0.26153 0.17711 124 2PX -0.04025 0.03758 -0.00644 0.06895 0.02006 125 2PY 0.01784 -0.02678 0.00387 0.02149 -0.08026 126 2PZ 0.05584 0.02812 -0.00782 -0.06291 -0.00308 127 3S 1.56408 -0.13099 0.09498 -2.23777 -0.71303 128 3PX 0.03489 0.09335 -0.07289 0.37532 0.17343 129 3PY -0.42478 0.03945 0.02295 0.42923 -0.10857 130 3PZ 0.23622 -0.12521 0.01148 -0.53014 0.13375 131 4XX -0.11322 0.39870 -0.11440 0.26736 -0.01957 132 4YY 0.04729 0.01885 -0.00756 -0.08579 0.17120 133 4ZZ 0.08155 -0.38796 0.13406 -0.18346 -0.23207 134 4XY 0.19807 0.12560 -0.07641 -0.24115 0.15641 135 4XZ 0.18552 0.08537 -0.06182 0.08952 -0.19378 136 4YZ 0.20773 0.03095 -0.02826 -0.28761 0.10451 137 17 H 1S -0.21144 -0.23744 0.09591 0.07633 0.00344 138 2S -0.02523 0.05153 0.00403 0.05064 0.07177 139 18 H 1S -0.06404 0.21025 -0.07524 0.05452 0.27848 140 2S -0.03953 -0.12933 -0.01692 0.00630 0.07746 141 19 C 1S 0.00001 -0.02076 0.00190 -0.00001 0.00000 142 2S 0.00009 -0.16614 -0.25809 -0.00002 -0.00009 143 2PX 0.00000 0.04625 -0.09846 0.00004 -0.00006 144 2PY 0.01199 0.00000 -0.00002 -0.00288 -0.00336 145 2PZ -0.00002 0.00936 0.03887 -0.00003 0.00001 146 3S -0.00017 0.59081 0.04507 0.00032 -0.00010 147 3PX -0.00012 0.13828 0.11281 0.00011 0.00011 148 3PY -0.02060 0.00002 0.00000 0.01962 0.07511 149 3PZ 0.00013 -0.51443 -0.29746 0.00001 0.00017 150 4XX -0.00006 0.09856 -0.16290 0.00014 -0.00001 151 4YY -0.00008 0.13473 0.16128 0.00001 0.00002 152 4ZZ 0.00015 -0.25358 0.02404 -0.00015 0.00003 153 4XY 0.06892 -0.00001 0.00004 0.02988 -0.01257 154 4XZ 0.00009 -0.12420 -0.41524 0.00015 -0.00003 155 4YZ 0.30620 -0.00002 0.00021 0.18066 -0.26786 156 20 H 1S -0.00005 0.17707 -0.00083 0.00008 -0.00007 157 2S -0.00003 0.09365 0.15831 -0.00009 -0.00002 158 21 H 1S -0.00004 -0.03501 0.21435 -0.00010 0.00006 159 2S 0.00004 -0.19394 -0.14004 0.00004 0.00009 160 22 O 1S -0.01239 0.00446 -0.00624 -0.00402 0.01622 161 2S 0.03749 -0.00550 -0.18324 -0.11861 -0.13120 162 2PX 0.06425 0.03375 0.06762 -0.03178 -0.09278 163 2PY -0.05319 0.03869 0.05770 -0.02383 0.06828 164 2PZ -0.02209 -0.04168 -0.02265 -0.01170 0.02141 165 3S 0.28064 -0.04617 0.43738 0.47432 -0.11564 166 3PX 0.01115 0.09503 0.00109 0.18759 0.12811 167 3PY 0.01969 -0.01290 -0.15673 -0.03089 -0.01883 168 3PZ -0.11916 0.05782 -0.08997 -0.06437 0.08292 169 4XX 0.02300 -0.11850 -0.39483 0.04721 0.02102 170 4YY -0.06195 -0.00244 -0.03034 -0.08228 0.00980 171 4ZZ 0.02281 0.12630 0.36587 0.01354 -0.00342 172 4XY 0.08473 -0.00360 0.07820 0.07080 -0.08447 173 4XZ 0.15853 -0.00935 -0.30347 0.16341 -0.12821 174 4YZ 0.12170 -0.04281 -0.14711 0.05280 -0.12221 175 23 O 1S 0.01239 0.00445 -0.00623 0.00403 -0.01624 176 2S -0.03732 -0.00557 -0.18318 0.11872 0.13107 177 2PX -0.06426 0.03379 0.06763 0.03174 0.09281 178 2PY -0.05315 -0.03866 -0.05774 -0.02385 0.06826 179 2PZ 0.02213 -0.04172 -0.02268 0.01168 -0.02139 180 3S -0.28102 -0.04549 0.43703 -0.47472 0.11617 181 3PX -0.01133 0.09521 0.00098 -0.18742 -0.12808 182 3PY 0.01960 0.01297 0.15675 -0.03101 -0.01863 183 3PZ 0.11917 0.05776 -0.08980 0.06446 -0.08308 184 4XX -0.02304 -0.11847 -0.39497 -0.04688 -0.02094 185 4YY 0.06197 -0.00251 -0.03025 0.08229 -0.00980 186 4ZZ -0.02277 0.12627 0.36594 -0.01385 0.00323 187 4XY 0.08475 0.00358 -0.07802 0.07090 -0.08445 188 4XZ -0.15857 -0.00917 -0.30358 -0.16308 0.12812 189 4YZ 0.12171 0.04281 0.14719 0.05264 -0.12227 156 157 158 159 160 V V V V V Eigenvalues -- 2.31862 2.37239 2.41459 2.44861 2.45989 1 1 C 1S 0.00091 0.00843 -0.00473 0.00025 0.01217 2 2S 0.03949 0.36728 0.19122 -0.20279 0.12939 3 2PX 0.01665 -0.01828 -0.02790 -0.02982 -0.03591 4 2PY 0.00405 0.02384 0.00948 0.04390 -0.06313 5 2PZ -0.00459 0.07999 0.06929 -0.02459 0.00170 6 3S -0.05909 -1.19236 -0.22198 0.17034 -0.29168 7 3PX -0.05209 0.19461 0.02669 0.07278 0.08983 8 3PY -0.00510 0.59572 0.14954 -0.01860 0.03999 9 3PZ -0.04725 -0.35968 -0.08313 0.10289 -0.26572 10 4XX 0.03389 -0.12228 -0.08446 -0.14954 0.21459 11 4YY 0.02143 -0.01837 0.00077 0.06690 -0.04090 12 4ZZ -0.07670 0.06574 0.03476 0.15164 -0.17613 13 4XY -0.03643 0.06409 0.01413 0.02650 -0.02748 14 4XZ 0.00142 0.09707 0.02488 -0.08346 0.13322 15 4YZ -0.02115 -0.01507 -0.01861 0.00578 -0.03222 16 2 C 1S 0.00694 0.00116 0.04137 -0.04635 -0.04081 17 2S 0.04073 0.08525 0.23409 -0.11430 -0.13595 18 2PX -0.00238 0.03652 -0.17539 0.06179 0.05381 19 2PY -0.02376 0.01561 -0.00073 -0.06358 -0.04923 20 2PZ -0.04317 -0.06765 0.20423 -0.03155 -0.03702 21 3S -0.34820 -0.97675 -1.35241 1.45094 1.20352 22 3PX -0.18415 -0.14007 -0.40498 0.23107 0.07853 23 3PY 0.20379 0.25246 0.54487 -0.40276 -0.31086 24 3PZ -0.07992 0.16990 0.13630 0.04460 0.04144 25 4XX 0.38320 0.01999 0.22977 -0.20321 -0.10567 26 4YY -0.00933 -0.27802 0.03629 0.38111 0.18551 27 4ZZ -0.37510 0.17793 -0.21972 -0.19986 -0.10043 28 4XY 0.31089 0.12107 0.19706 -0.27596 -0.14376 29 4XZ -0.27631 0.12368 0.06766 -0.26002 -0.20476 30 4YZ -0.11971 -0.24576 -0.02846 -0.03960 -0.02797 31 3 C 1S 0.00688 -0.00115 -0.04136 -0.04630 -0.04081 32 2S 0.03947 -0.08528 -0.23420 -0.11284 -0.13573 33 2PX -0.00229 -0.03657 0.17538 0.06175 0.05385 34 2PY 0.02356 0.01557 -0.00069 0.06391 0.04927 35 2PZ -0.04309 0.06770 -0.20424 -0.03156 -0.03701 36 3S -0.34387 0.97675 1.35235 1.44748 1.20312 37 3PX -0.18379 0.13987 0.40476 0.23095 0.07859 38 3PY -0.20109 0.25265 0.54501 0.40068 0.31078 39 3PZ -0.08032 -0.16981 -0.13631 0.04446 0.04097 40 4XX 0.38360 -0.01975 -0.23006 -0.20333 -0.10576 41 4YY -0.00983 0.27808 -0.03620 0.38118 0.18558 42 4ZZ -0.37487 -0.17819 0.21996 -0.20007 -0.10047 43 4XY -0.31095 0.12080 0.19703 0.27597 0.14392 44 4XZ -0.27669 -0.12368 -0.06734 -0.25985 -0.20475 45 4YZ 0.12009 -0.24562 -0.02873 0.03960 0.02795 46 4 C 1S 0.00093 -0.00843 0.00473 0.00020 0.01215 47 2S 0.03935 -0.36728 -0.19124 -0.20376 0.12903 48 2PX 0.01672 0.01830 0.02790 -0.02967 -0.03586 49 2PY -0.00409 0.02380 0.00946 -0.04380 0.06317 50 2PZ -0.00473 -0.07998 -0.06929 -0.02481 0.00163 51 3S -0.05917 1.19234 0.22196 0.17432 -0.29052 52 3PX -0.05290 -0.19473 -0.02674 0.07208 0.08986 53 3PY 0.00567 0.59578 0.14963 0.02020 -0.03930 54 3PZ -0.04690 0.35990 0.08317 0.10478 -0.26533 55 4XX 0.03406 0.12227 0.08446 -0.14938 0.21445 56 4YY 0.02136 0.01840 -0.00073 0.06696 -0.04086 57 4ZZ -0.07680 -0.06577 -0.03479 0.15158 -0.17596 58 4XY 0.03659 0.06415 0.01417 -0.02646 0.02740 59 4XZ 0.00095 -0.09714 -0.02492 -0.08341 0.13309 60 4YZ 0.02121 -0.01505 -0.01858 -0.00589 0.03203 61 5 H 1S 0.00796 -0.04332 -0.02866 -0.08312 0.05798 62 2S -0.01593 -0.13923 -0.05032 0.04973 -0.09744 63 6 H 1S 0.00806 0.04335 0.02866 -0.08291 0.05800 64 2S -0.01550 0.13931 0.05035 0.05027 -0.09723 65 7 C 1S -0.01388 -0.00046 0.02120 0.02171 0.01322 66 2S -0.19109 -0.19489 0.13243 0.14253 0.00300 67 2PX 0.07005 -0.00134 0.01407 0.00982 -0.00460 68 2PY 0.14399 -0.04811 0.14065 0.00509 0.02415 69 2PZ 0.01723 0.09989 -0.10349 -0.01271 0.03383 70 3S 0.38316 0.42319 -0.31411 -0.75917 -0.57088 71 3PX 0.16643 -0.00431 -0.11301 -0.10216 -0.02943 72 3PY -0.07973 0.10523 0.32845 -0.11490 -0.19379 73 3PZ -0.14888 -0.45744 0.21105 0.39508 0.18546 74 4XX -0.03207 -0.06880 0.25861 0.15975 0.10664 75 4YY 0.23300 -0.08406 -0.17465 0.11148 0.09016 76 4ZZ -0.25343 0.11734 -0.06474 -0.27116 -0.18656 77 4XY 0.19109 -0.00253 0.39766 0.04992 0.07072 78 4XZ -0.35899 0.21523 -0.13244 0.15065 0.12160 79 4YZ -0.01984 -0.24316 0.27180 -0.06899 -0.05066 80 8 H 1S -0.00736 0.15582 -0.08273 0.16552 0.16417 81 2S 0.03396 -0.02841 -0.13022 -0.09795 -0.01905 82 9 C 1S -0.01386 0.00046 -0.02120 0.02174 0.01322 83 2S -0.19077 0.19501 -0.13226 0.14310 0.00307 84 2PX 0.07013 0.00139 -0.01413 0.00983 -0.00459 85 2PY -0.14391 -0.04806 0.14072 -0.00516 -0.02414 86 2PZ 0.01743 -0.09991 0.10346 -0.01296 0.03378 87 3S 0.37890 -0.42330 0.31416 -0.75860 -0.57077 88 3PX 0.16620 0.00428 0.11285 -0.10175 -0.02944 89 3PY 0.07790 0.10502 0.32835 0.11450 0.19329 90 3PZ -0.14683 0.45765 -0.21095 0.39459 0.18530 91 4XX -0.03201 0.06884 -0.25885 0.15995 0.10659 92 4YY 0.23279 0.08418 0.17454 0.11136 0.09014 93 4ZZ -0.25352 -0.11754 0.06511 -0.27127 -0.18647 94 4XY -0.19014 -0.00254 0.39757 -0.04980 -0.07070 95 4XZ -0.35950 -0.21533 0.13255 0.15080 0.12156 96 4YZ 0.02047 -0.24322 0.27190 0.06921 0.05072 97 10 H 1S -0.00758 -0.15589 0.08268 0.16568 0.16409 98 2S 0.03338 0.02836 0.13019 -0.09788 -0.01904 99 11 H 1S 0.03988 -0.18851 -0.01145 -0.30300 -0.18049 100 2S -0.08620 0.06076 0.08220 0.13040 0.07494 101 12 H 1S 0.03952 0.18860 0.01147 -0.30292 -0.18046 102 2S -0.08672 -0.06076 -0.08222 0.13087 0.07493 103 13 C 1S -0.00987 0.04396 0.06535 0.02763 0.01967 104 2S 0.11098 0.18034 0.40573 0.12427 0.14310 105 2PX -0.00156 0.00911 0.05073 0.04275 0.03775 106 2PY 0.06540 -0.06959 -0.10562 0.02620 0.04186 107 2PZ 0.01189 -0.04650 -0.02775 -0.07771 -0.05031 108 3S 0.08687 -1.42315 -2.42094 -0.74559 -0.59052 109 3PX -0.12421 0.47685 0.45727 0.37552 0.28660 110 3PY -0.04188 -0.52439 -0.55101 0.08931 0.04082 111 3PZ -0.02825 -0.39725 -0.84787 -0.25873 -0.22559 112 4XX 0.18759 0.02666 -0.01773 0.04499 0.05132 113 4YY -0.19288 -0.18644 -0.25470 0.11327 0.04775 114 4ZZ -0.04001 0.19243 0.30052 -0.14128 -0.10819 115 4XY -0.00188 0.41661 -0.17628 -0.07154 -0.07454 116 4XZ -0.02205 0.23414 0.40872 0.33655 0.26534 117 4YZ 0.13192 -0.15107 0.11103 0.03633 0.03380 118 14 H 1S -0.03993 0.10064 0.04591 -0.08670 -0.07808 119 2S 0.09429 -0.14567 0.05676 -0.04104 -0.01099 120 15 H 1S -0.05957 -0.05071 -0.15297 0.04280 0.02719 121 2S -0.01989 -0.04193 -0.03881 0.00952 0.00221 122 16 C 1S -0.00991 -0.04396 -0.06536 0.02767 0.01964 123 2S 0.11037 -0.18045 -0.40578 0.12483 0.14306 124 2PX -0.00166 -0.00910 -0.05073 0.04284 0.03778 125 2PY -0.06530 -0.06961 -0.10562 -0.02623 -0.04192 126 2PZ 0.01192 0.04645 0.02772 -0.07776 -0.05031 127 3S 0.09047 1.42330 2.42103 -0.74877 -0.58981 128 3PX -0.12487 -0.47702 -0.45730 0.37594 0.28582 129 3PY 0.04163 -0.52462 -0.55139 -0.08831 -0.04094 130 3PZ -0.02796 0.39701 0.84767 -0.25929 -0.22587 131 4XX 0.18734 -0.02668 0.01774 0.04455 0.05049 132 4YY -0.19296 0.18660 0.25460 0.11344 0.04803 133 4ZZ -0.03954 -0.19255 -0.30044 -0.14112 -0.10771 134 4XY 0.00170 0.41658 -0.17621 0.07117 0.07420 135 4XZ -0.02174 -0.23405 -0.40883 0.33646 0.26522 136 4YZ -0.13183 -0.15102 0.11130 -0.03589 -0.03398 137 17 H 1S -0.03994 -0.10054 -0.04585 -0.08631 -0.07752 138 2S 0.09408 0.14571 -0.05679 -0.04098 -0.01088 139 18 H 1S -0.06012 0.05062 0.15298 0.04300 0.02671 140 2S -0.02004 0.04194 0.03881 0.00948 0.00226 141 19 C 1S -0.00062 0.00000 0.00000 0.01083 -0.00766 142 2S 0.01185 0.00004 0.00002 -0.07479 -0.05411 143 2PX 0.00220 0.00000 0.00001 -0.07598 0.00542 144 2PY 0.00001 0.00348 0.03748 0.00002 0.00000 145 2PZ -0.00923 -0.00001 0.00000 0.01257 0.00980 146 3S -0.01678 -0.00004 0.00001 -0.27370 0.26622 147 3PX 0.04750 -0.00002 0.00000 0.04690 -0.01673 148 3PY -0.00009 -0.00975 0.00782 0.00006 0.00003 149 3PZ 0.09355 0.00008 0.00003 0.08562 -0.16226 150 4XX 0.06688 0.00001 -0.00003 0.29389 -0.46653 151 4YY -0.00050 -0.00003 -0.00001 -0.02651 0.07562 152 4ZZ -0.05750 0.00001 0.00003 -0.24246 0.40594 153 4XY -0.00002 0.08094 0.05166 0.00010 0.00012 154 4XZ 0.08184 0.00005 -0.00002 0.31876 -0.50159 155 4YZ 0.00015 0.23655 0.05635 0.00015 0.00012 156 20 H 1S 0.02417 0.00001 -0.00002 0.21044 -0.31985 157 2S -0.04649 -0.00004 -0.00001 -0.07613 0.17226 158 21 H 1S -0.02861 -0.00002 0.00002 -0.16037 0.26490 159 2S 0.06635 0.00003 0.00000 0.15930 -0.19504 160 22 O 1S -0.00189 -0.00997 -0.00039 -0.00030 -0.00140 161 2S 0.00644 0.05964 0.09275 -0.04573 -0.07371 162 2PX 0.00144 0.06185 0.03363 0.03642 -0.04350 163 2PY 0.00530 -0.02892 -0.01156 0.01814 -0.00049 164 2PZ 0.00464 -0.01779 -0.01645 0.01279 -0.04429 165 3S 0.01037 0.20604 -0.11754 0.07867 0.24084 166 3PX 0.01062 -0.02379 -0.06050 -0.19545 0.30187 167 3PY -0.00914 -0.02842 0.04087 -0.07140 -0.04067 168 3PZ -0.01468 -0.07310 0.01735 -0.08169 0.13227 169 4XX 0.08077 0.01586 -0.01837 -0.08859 0.09050 170 4YY -0.00840 -0.03687 -0.02052 -0.00550 0.05415 171 4ZZ -0.08883 -0.00534 0.04705 0.09336 -0.14443 172 4XY -0.02151 0.07592 0.02410 0.19280 -0.25651 173 4XZ 0.04374 0.15702 0.10818 -0.00672 -0.00217 174 4YZ 0.06610 0.12433 0.02260 0.22350 -0.34938 175 23 O 1S -0.00185 0.00997 0.00039 -0.00028 -0.00139 176 2S 0.00614 -0.05961 -0.09270 -0.04570 -0.07380 177 2PX 0.00123 -0.06187 -0.03363 0.03634 -0.04354 178 2PY -0.00539 -0.02891 -0.01156 -0.01817 0.00049 179 2PZ 0.00470 0.01781 0.01646 0.01281 -0.04424 180 3S 0.01028 -0.20617 0.11744 0.07762 0.24086 181 3PX 0.01097 0.02376 0.06049 -0.19577 0.30186 182 3PY 0.00911 -0.02849 0.04083 0.07135 0.04067 183 3PZ -0.01460 0.07309 -0.01736 -0.08151 0.13220 184 4XX 0.08092 -0.01584 0.01839 -0.08867 0.09019 185 4YY -0.00843 0.03685 0.02050 -0.00530 0.05413 186 4ZZ -0.08888 0.00535 -0.04704 0.09332 -0.14411 187 4XY 0.02156 0.07591 0.02415 -0.19272 0.25656 188 4XZ 0.04360 -0.15698 -0.10818 -0.00710 -0.00246 189 4YZ -0.06592 0.12430 0.02265 -0.22340 0.34950 161 162 163 164 165 V V V V V Eigenvalues -- 2.46407 2.48233 2.51088 2.55043 2.59077 1 1 C 1S -0.00211 0.01727 -0.04819 -0.00496 0.03524 2 2S -0.31593 -0.27723 -0.86506 0.23705 0.02512 3 2PX 0.08225 0.05396 0.10801 0.02432 0.21279 4 2PY 0.04995 0.15671 -0.11589 -0.15365 -0.14394 5 2PZ -0.07618 -0.03800 -0.18671 -0.02770 -0.07880 6 3S 0.49846 -0.67493 3.60452 0.15599 -0.72616 7 3PX 0.00185 0.79765 -0.36841 -0.77043 0.38416 8 3PY 0.06819 0.67828 -1.45873 -0.33693 0.20902 9 3PZ 0.48509 -0.09288 1.56769 0.42307 -0.54836 10 4XX 0.04106 -0.38378 0.05008 -0.24757 -0.08914 11 4YY -0.08092 -0.23536 0.13752 0.23373 0.08961 12 4ZZ 0.10179 0.66153 -0.03952 -0.00345 0.04295 13 4XY -0.24094 -0.17483 -0.00372 0.43039 -0.05007 14 4XZ 0.05375 -0.05166 0.13026 -0.07094 0.38280 15 4YZ -0.27262 0.03666 0.05439 0.38548 0.02212 16 2 C 1S 0.02523 0.01463 0.05076 -0.00060 -0.01787 17 2S 0.37497 0.05219 1.35997 -0.30824 -0.07773 18 2PX -0.05371 0.00877 -0.04868 -0.04030 0.01668 19 2PY -0.08967 0.03670 -0.26539 0.08170 -0.01836 20 2PZ -0.00635 -0.03269 0.05688 0.01841 0.04299 21 3S -0.92727 -0.28778 -3.36017 0.33184 0.42643 22 3PX -0.05918 0.22971 -0.14454 -0.10540 0.00038 23 3PY 0.57355 -0.21209 1.97237 -0.27948 -0.26114 24 3PZ 0.38487 -0.01470 -0.07913 0.27464 -0.01274 25 4XX 0.05120 -0.00700 -0.02796 0.05669 -0.01808 26 4YY -0.01545 0.01983 -0.02851 -0.02546 -0.16646 27 4ZZ -0.06288 -0.00057 -0.22497 0.06582 0.19188 28 4XY 0.15030 -0.02476 -0.04556 0.11434 0.04501 29 4XZ 0.03786 -0.03460 0.07071 0.01873 -0.11942 30 4YZ 0.02556 0.00013 -0.01995 -0.01534 -0.05957 31 3 C 1S -0.02518 -0.01464 -0.05081 0.00062 -0.01785 32 2S -0.37469 -0.05240 -1.36002 0.30833 -0.07711 33 2PX 0.05369 -0.00871 0.04890 0.04026 0.01667 34 2PY -0.08969 0.03669 -0.26529 0.08165 0.01850 35 2PZ 0.00637 0.03267 -0.05700 -0.01846 0.04304 36 3S 0.92576 0.28845 3.36165 -0.33264 0.42497 37 3PX 0.05896 -0.22972 0.14463 0.10541 0.00020 38 3PY 0.57340 -0.21202 1.97289 -0.27946 0.26010 39 3PZ -0.38458 0.01473 0.07941 -0.27468 -0.01273 40 4XX -0.05126 0.00694 0.02765 -0.05671 -0.01807 41 4YY 0.01534 -0.01967 0.02909 0.02558 -0.16655 42 4ZZ 0.06304 0.00052 0.22470 -0.06592 0.19182 43 4XY 0.15019 -0.02475 -0.04512 0.11435 -0.04491 44 4XZ -0.03755 0.03451 -0.07112 -0.01850 -0.11937 45 4YZ 0.02554 0.00008 -0.02007 -0.01541 0.05940 46 4 C 1S 0.00210 -0.01727 0.04820 0.00497 0.03522 47 2S 0.31563 0.27741 0.86459 -0.23718 0.02465 48 2PX -0.08222 -0.05404 -0.10798 -0.02434 0.21292 49 2PY 0.04988 0.15673 -0.11597 -0.15372 0.14410 50 2PZ 0.07617 0.03808 0.18663 0.02768 -0.07894 51 3S -0.49790 0.67494 -3.60428 -0.15593 -0.72433 52 3PX -0.00175 -0.79759 0.36869 0.77046 0.38382 53 3PY 0.06823 0.67816 -1.45842 -0.33687 -0.20800 54 3PZ -0.48485 0.09291 -1.56797 -0.42318 -0.54756 55 4XX -0.04128 0.38386 -0.05012 0.24761 -0.08911 56 4YY 0.08113 0.23533 -0.13738 -0.23379 0.08985 57 4ZZ -0.10169 -0.66160 0.03959 0.00353 0.04280 58 4XY -0.24095 -0.17480 -0.00369 0.43040 0.04998 59 4XZ -0.05387 0.05159 -0.13003 0.07105 0.38293 60 4YZ -0.27257 0.03689 0.05428 0.38535 -0.02210 61 5 H 1S -0.06768 -0.22030 0.12503 0.21408 0.04126 62 2S 0.04545 -0.13815 0.45783 0.20327 -0.21095 63 6 H 1S 0.06755 0.22024 -0.12501 -0.21402 0.04138 64 2S -0.04543 0.13812 -0.45792 -0.20339 -0.21064 65 7 C 1S 0.00592 -0.01129 0.03358 -0.00079 0.00613 66 2S 0.26032 -0.07269 0.50551 0.00712 -0.26946 67 2PX 0.02309 0.02237 0.01190 0.00402 0.01092 68 2PY 0.00802 -0.03011 0.09942 -0.01649 -0.04630 69 2PZ -0.08630 0.00357 -0.19665 0.02240 0.13520 70 3S -0.18417 0.25008 0.15571 -0.34780 -0.00053 71 3PX 0.04575 -0.14538 0.34418 -0.04137 -0.09658 72 3PY -0.07705 0.15886 0.43005 -0.09067 -0.02896 73 3PZ 0.23403 -0.03380 -0.35091 0.25902 0.00331 74 4XX 0.09195 -0.09103 0.25618 -0.02150 0.06743 75 4YY 0.00073 0.04010 -0.15239 0.02367 0.00971 76 4ZZ -0.15089 0.04498 -0.15488 -0.01753 0.00481 77 4XY -0.06421 -0.00813 -0.02008 0.01088 -0.00507 78 4XZ -0.02376 -0.05550 0.14286 -0.05768 0.03969 79 4YZ -0.08438 -0.01279 -0.04079 -0.05360 0.09444 80 8 H 1S 0.04743 -0.08438 0.14953 0.00691 -0.03571 81 2S -0.05830 -0.05779 0.00373 -0.04981 -0.00687 82 9 C 1S -0.00593 0.01129 -0.03355 0.00078 0.00614 83 2S -0.26035 0.07276 -0.50535 -0.00711 -0.26910 84 2PX -0.02310 -0.02235 -0.01188 -0.00401 0.01091 85 2PY 0.00802 -0.03012 0.09934 -0.01655 0.04628 86 2PZ 0.08628 -0.00359 0.19663 -0.02251 0.13511 87 3S 0.18470 -0.25047 -0.15630 0.34811 -0.00039 88 3PX -0.04574 0.14535 -0.34456 0.04144 -0.09631 89 3PY -0.07716 0.15900 0.42991 -0.09065 0.02893 90 3PZ -0.23422 0.03394 0.35141 -0.25918 0.00322 91 4XX -0.09205 0.09111 -0.25604 0.02140 0.06744 92 4YY -0.00080 -0.04010 0.15254 -0.02363 0.00981 93 4ZZ 0.15105 -0.04506 0.15460 0.01760 0.00465 94 4XY -0.06414 -0.00815 -0.02026 0.01088 0.00522 95 4XZ 0.02373 0.05552 -0.14261 0.05771 0.03975 96 4YZ -0.08450 -0.01271 -0.04074 -0.05349 -0.09444 97 10 H 1S -0.04760 0.08447 -0.14934 -0.00690 -0.03567 98 2S 0.05831 0.05780 -0.00390 0.04981 -0.00682 99 11 H 1S -0.03253 -0.07616 0.07977 -0.04842 0.08552 100 2S 0.14736 -0.08488 0.41586 -0.09943 0.05659 101 12 H 1S 0.03274 0.07603 -0.08019 0.04843 0.08556 102 2S -0.14739 0.08486 -0.41558 0.09952 0.05685 103 13 C 1S 0.03942 -0.01910 0.05939 0.02279 0.01113 104 2S 0.22545 -0.12081 0.62875 0.30955 0.06224 105 2PX 0.03931 0.02026 0.08243 -0.08456 0.02794 106 2PY -0.04875 0.02436 0.01864 -0.03705 0.04636 107 2PZ -0.01622 0.00564 -0.04562 -0.00685 -0.02312 108 3S -1.61752 0.65023 -3.58799 -0.85251 -0.27369 109 3PX 0.67888 -0.25592 0.36150 0.79613 0.14040 110 3PY -0.41753 0.33080 -0.95331 -0.26357 -0.01660 111 3PZ -0.00570 0.00488 -0.90932 0.27099 -0.08378 112 4XX 0.49438 -0.11718 -0.24232 0.31464 -0.01619 113 4YY -0.14910 0.08607 -0.00024 -0.11109 -0.01310 114 4ZZ -0.33148 0.01941 0.14410 -0.26076 0.04186 115 4XY -0.18545 -0.02845 0.21195 -0.05965 -0.06273 116 4XZ 0.11221 -0.01630 -0.02087 0.13485 0.05708 117 4YZ -0.37732 0.05287 -0.18149 -0.13079 0.01930 118 14 H 1S -0.33631 0.05018 0.39304 -0.27339 -0.02151 119 2S 0.01502 0.07694 0.07884 -0.18943 -0.00034 120 15 H 1S 0.45618 -0.09760 0.08260 0.31372 0.00649 121 2S -0.06299 0.04390 -0.06271 0.05505 -0.01006 122 16 C 1S -0.03944 0.01911 -0.05935 -0.02280 0.01118 123 2S -0.22554 0.12091 -0.62848 -0.30968 0.06259 124 2PX -0.03936 -0.02027 -0.08236 0.08455 0.02799 125 2PY -0.04874 0.02434 0.01854 -0.03700 -0.04629 126 2PZ 0.01627 -0.00566 0.04552 0.00688 -0.02316 127 3S 1.61826 -0.65050 3.58672 0.85295 -0.27586 128 3PX -0.67909 0.25607 -0.36086 -0.79627 0.14064 129 3PY -0.41749 0.33085 -0.95387 -0.26351 0.01739 130 3PZ 0.00568 -0.00476 0.90845 -0.27112 -0.08412 131 4XX -0.49432 0.11714 0.24236 -0.31457 -0.01619 132 4YY 0.14924 -0.08608 0.00056 0.11118 -0.01325 133 4ZZ 0.33126 -0.01937 -0.14448 0.26062 0.04198 134 4XY -0.18554 -0.02841 0.21216 -0.05973 0.06264 135 4XZ -0.11265 0.01642 0.02156 -0.13504 0.05709 136 4YZ -0.37738 0.05287 -0.18142 -0.13088 -0.01915 137 17 H 1S 0.33634 -0.05020 -0.39321 0.27341 -0.02139 138 2S -0.01503 -0.07700 -0.07887 0.18946 -0.00029 139 18 H 1S -0.45617 0.09762 -0.08247 -0.31375 0.00657 140 2S 0.06294 -0.04387 0.06265 -0.05510 -0.01006 141 19 C 1S 0.00001 -0.00001 0.00002 0.00000 0.06994 142 2S -0.00001 0.00004 -0.00015 -0.00004 -0.52141 143 2PX -0.00006 0.00005 -0.00016 -0.00002 -0.55427 144 2PY -0.03670 0.03958 -0.07813 -0.03369 0.00008 145 2PZ 0.00002 -0.00002 0.00008 0.00002 0.23190 146 3S -0.00036 0.00021 -0.00058 -0.00002 -2.02854 147 3PX -0.00007 0.00001 -0.00019 -0.00002 -0.79004 148 3PY -0.01467 0.01461 -0.18196 -0.15530 0.00006 149 3PZ 0.00009 -0.00004 0.00002 0.00000 0.12675 150 4XX 0.00020 -0.00015 -0.00004 -0.00003 -0.23327 151 4YY -0.00010 0.00005 0.00002 0.00008 0.04856 152 4ZZ -0.00010 0.00007 0.00007 -0.00004 0.36108 153 4XY 0.08024 0.03110 -0.23871 -0.26938 0.00006 154 4XZ 0.00028 -0.00015 0.00016 0.00005 0.43935 155 4YZ 0.14740 0.03210 -0.17255 -0.22914 0.00001 156 20 H 1S 0.00014 -0.00008 0.00004 0.00002 0.09860 157 2S -0.00005 0.00002 0.00006 0.00000 0.16894 158 21 H 1S -0.00014 0.00008 -0.00003 0.00000 -0.05124 159 2S 0.00011 -0.00008 0.00005 0.00000 0.09246 160 22 O 1S 0.00430 -0.00645 0.00305 -0.00866 -0.05992 161 2S -0.05252 -0.12605 0.01296 0.09588 -0.88790 162 2PX -0.00543 0.01808 -0.02177 0.00404 0.02162 163 2PY 0.04878 0.04543 0.02111 -0.04001 0.08840 164 2PZ 0.00589 0.07360 0.00273 -0.02447 -0.01890 165 3S -0.14235 0.46336 -0.69105 -0.28319 2.91870 166 3PX -0.07775 -0.06000 -0.31775 -0.14798 0.12667 167 3PY -0.11276 -0.20590 -0.01340 0.04839 -1.22948 168 3PZ -0.02320 -0.34431 0.10239 0.12660 -0.15625 169 4XX 0.08680 -0.43080 -0.12637 -0.25003 -0.20935 170 4YY 0.04336 0.03485 0.15343 0.01680 0.38881 171 4ZZ -0.11144 0.32999 0.01616 0.21005 -0.45718 172 4XY -0.01603 -0.01568 -0.06767 0.04715 0.07629 173 4XZ -0.03102 -0.14801 -0.32953 -0.17602 -0.29685 174 4YZ 0.16201 0.30267 -0.06292 -0.16869 0.11688 175 23 O 1S -0.00432 0.00645 -0.00308 0.00866 -0.05993 176 2S 0.05248 0.12616 -0.01339 -0.09593 -0.88805 177 2PX 0.00548 -0.01810 0.02180 -0.00402 0.02161 178 2PY 0.04878 0.04545 0.02107 -0.04003 -0.08841 179 2PZ -0.00585 -0.07364 -0.00273 0.02448 -0.01894 180 3S 0.14257 -0.46364 0.69243 0.28333 2.91880 181 3PX 0.07738 0.06017 0.31765 0.14797 0.12651 182 3PY -0.11259 -0.20605 -0.01281 0.04850 1.22968 183 3PZ 0.02307 0.34443 -0.10251 -0.12666 -0.15605 184 4XX -0.08691 0.43084 0.12623 0.24995 -0.20936 185 4YY -0.04339 -0.03488 -0.15319 -0.01664 0.38896 186 4ZZ 0.11151 -0.32995 -0.01641 -0.21017 -0.45730 187 4XY -0.01633 -0.01550 -0.06787 0.04713 -0.07630 188 4XZ 0.03099 0.14808 0.32940 0.17602 -0.29713 189 4YZ 0.16165 0.30290 -0.06308 -0.16873 -0.11673 166 167 168 169 170 V V V V V Eigenvalues -- 2.63366 2.64873 2.67413 2.69191 2.70151 1 1 C 1S -0.00058 0.02801 0.03238 -0.00368 0.03663 2 2S -0.09775 0.06949 -0.02618 0.00387 0.13750 3 2PX -0.07304 -0.06512 0.05218 -0.04978 -0.04109 4 2PY 0.01526 0.16758 0.13826 0.02805 0.24575 5 2PZ -0.02384 0.00981 -0.04915 0.04013 0.03658 6 3S 0.17737 -0.88794 -1.13224 0.11629 -1.35600 7 3PX -0.05870 -0.31583 0.02481 -0.06632 -0.21489 8 3PY -0.01206 0.39855 0.47803 0.00508 0.74064 9 3PZ 0.14048 0.01806 -0.06059 0.04158 -0.13366 10 4XX 0.00097 0.15802 0.14293 0.01812 0.28342 11 4YY 0.00537 -0.30345 -0.26165 -0.00713 -0.47779 12 4ZZ 0.04344 0.14353 0.14223 0.01134 0.14488 13 4XY 0.04990 -0.00760 0.01439 -0.04385 0.04210 14 4XZ -0.12474 -0.13193 0.07352 -0.05768 -0.03476 15 4YZ -0.03505 0.07093 0.13433 0.03414 0.16957 16 2 C 1S -0.05412 -0.05193 -0.02390 0.00080 -0.03842 17 2S 0.04561 -0.62906 -0.08549 -0.04806 -0.13400 18 2PX -0.00926 -0.04060 -0.03450 0.13811 0.04853 19 2PY -0.15267 0.03793 -0.05991 0.07928 -0.04818 20 2PZ 0.18906 0.17888 0.15322 -0.29831 -0.10057 21 3S 1.38313 3.38448 1.14366 -0.30781 0.96940 22 3PX 0.05253 0.08711 0.27487 0.47232 0.25851 23 3PY -0.60159 -1.77694 -0.46346 0.09725 -0.30509 24 3PZ 0.30092 0.49022 0.15995 -0.94206 -0.14648 25 4XX -0.18379 -0.23219 -0.17958 0.30652 0.17237 26 4YY -0.40601 0.20142 0.06911 -0.24851 -0.04794 27 4ZZ 0.51732 0.11907 0.19374 -0.12387 -0.13613 28 4XY 0.06519 -0.01237 -0.20388 -0.24665 -0.02772 29 4XZ -0.49755 -0.14826 0.13546 -0.23670 -0.36044 30 4YZ -0.21694 -0.23651 -0.02087 0.64359 0.00361 31 3 C 1S -0.05413 0.05195 0.02386 0.00077 0.03841 32 2S 0.04562 0.62915 0.08551 -0.04818 0.13403 33 2PX -0.00931 0.04058 0.03463 0.13808 -0.04852 34 2PY 0.15266 0.03797 -0.05983 -0.07912 -0.04820 35 2PZ 0.18916 -0.17894 -0.15340 -0.29817 0.10057 36 3S 1.38324 -3.38513 -1.14301 -0.30658 -0.96923 37 3PX 0.05252 -0.08665 -0.27416 0.47250 -0.25834 38 3PY 0.60148 -1.77720 -0.46317 -0.09635 -0.30504 39 3PZ 0.30097 -0.49070 -0.16066 -0.94184 0.14663 40 4XX -0.18391 0.23227 0.17979 0.30615 -0.17232 41 4YY -0.40609 -0.20132 -0.06982 -0.24806 0.04794 42 4ZZ 0.51759 -0.11926 -0.19340 -0.12389 0.13609 43 4XY -0.06483 -0.01227 -0.20353 0.24703 -0.02784 44 4XZ -0.49736 0.14842 -0.13613 -0.23635 0.36041 45 4YZ 0.21651 -0.23656 -0.02132 -0.64363 0.00376 46 4 C 1S -0.00055 -0.02802 -0.03238 -0.00363 -0.03663 47 2S -0.09759 -0.06954 0.02608 0.00390 -0.13759 48 2PX -0.07307 0.06510 -0.05223 -0.04966 0.04108 49 2PY -0.01549 0.16759 0.13823 -0.02820 0.24574 50 2PZ -0.02377 -0.00981 0.04919 0.04005 -0.03653 51 3S 0.17615 0.88810 1.13245 0.11425 1.35616 52 3PX -0.05860 0.31581 -0.02484 -0.06611 0.21498 53 3PY 0.01145 0.39851 0.47799 -0.00597 0.74055 54 3PZ 0.14015 -0.01786 0.06081 0.04125 0.13382 55 4XX 0.00123 -0.15803 -0.14295 0.01824 -0.28341 56 4YY 0.00496 0.30340 0.26162 -0.00740 0.47775 57 4ZZ 0.04355 -0.14349 -0.14213 0.01150 -0.14483 58 4XY -0.04977 -0.00765 0.01443 0.04380 0.04212 59 4XZ -0.12479 0.13188 -0.07360 -0.05750 0.03477 60 4YZ 0.03503 0.07106 0.13442 -0.03434 0.16972 61 5 H 1S -0.07156 0.06441 0.11101 0.00680 0.13243 62 2S 0.09433 0.03092 -0.02658 -0.02248 -0.14489 63 6 H 1S -0.07152 -0.06445 -0.11106 0.00695 -0.13247 64 2S 0.09418 -0.03088 0.02661 -0.02262 0.14485 65 7 C 1S 0.03415 0.09823 0.01673 -0.02486 -0.03179 66 2S 0.01189 0.30061 0.03263 0.09100 0.02876 67 2PX -0.05887 -0.02230 -0.02889 0.07517 0.00748 68 2PY -0.28022 0.22315 -0.07169 0.04770 -0.26005 69 2PZ 0.31075 0.14281 0.04406 -0.24037 0.02421 70 3S -0.97785 -5.02754 -0.68536 1.02121 0.61990 71 3PX -0.11725 -0.58163 -0.31114 0.10578 -0.14312 72 3PY -0.03662 1.51008 -0.19777 0.40695 -0.46491 73 3PZ 0.54197 1.79941 0.53062 -0.47002 0.13016 74 4XX 0.27202 0.60337 0.01122 -0.11523 -0.16680 75 4YY -0.12363 -0.52880 0.12834 -0.21166 0.48034 76 4ZZ -0.17615 -0.09117 -0.07249 0.44488 -0.32374 77 4XY -0.06292 0.11807 -0.26703 0.07489 0.30668 78 4XZ -0.01329 0.27535 0.31269 -0.26529 -0.09531 79 4YZ 0.38464 -0.21217 0.24062 -0.17000 -0.00789 80 8 H 1S -0.10213 0.23669 -0.04237 -0.12052 0.05006 81 2S -0.06385 -0.54338 -0.05472 0.11282 -0.04455 82 9 C 1S 0.03413 -0.09824 -0.01673 -0.02483 0.03180 83 2S 0.01168 -0.30057 -0.03262 0.09098 -0.02872 84 2PX -0.05897 0.02223 0.02893 0.07515 -0.00741 85 2PY 0.28023 0.22314 -0.07150 -0.04756 -0.26003 86 2PZ 0.31084 -0.14283 -0.04405 -0.24030 -0.02427 87 3S -0.97673 5.02789 0.68566 1.02026 -0.62015 88 3PX -0.11733 0.58127 0.31121 0.10553 0.14321 89 3PY 0.03709 1.51067 -0.19788 -0.40667 -0.46481 90 3PZ 0.54172 -1.79922 -0.53080 -0.46954 -0.13015 91 4XX 0.27180 -0.60350 -0.01100 -0.11510 0.16666 92 4YY -0.12323 0.52894 -0.12889 -0.21170 -0.48016 93 4ZZ -0.17625 0.09115 0.07295 0.44489 0.32368 94 4XY 0.06336 0.11773 -0.26692 -0.07459 0.30691 95 4XZ -0.01291 -0.27531 -0.31308 -0.26502 0.09544 96 4YZ -0.38483 -0.21204 0.24034 0.16949 -0.00812 97 10 H 1S -0.10221 -0.23669 0.04217 -0.12054 -0.05005 98 2S -0.06372 0.54342 0.05482 0.11275 0.04452 99 11 H 1S 0.21211 0.07819 0.05469 0.12655 -0.00994 100 2S 0.01095 -0.32958 -0.18033 -0.07045 -0.05781 101 12 H 1S 0.21215 -0.07818 -0.05437 0.12661 0.00995 102 2S 0.01090 0.32946 0.18025 -0.07064 0.05784 103 13 C 1S 0.02388 -0.03326 0.04120 0.03994 -0.00895 104 2S -0.03236 -0.11054 -0.09434 -0.08820 0.10491 105 2PX 0.09880 -0.07558 -0.02214 0.13929 -0.11308 106 2PY 0.10506 0.03630 -0.20034 0.05931 -0.08079 107 2PZ -0.10329 0.06906 0.00102 -0.13514 0.07844 108 3S -0.42201 1.90158 -0.33852 -0.74401 0.19146 109 3PX 0.21717 -0.22260 -0.09193 0.26653 -0.00230 110 3PY -0.01050 0.55275 -0.58806 0.23431 -0.51699 111 3PZ -0.14169 0.36574 0.32563 -0.26564 0.41863 112 4XX -0.03603 0.00315 0.40772 -0.05015 0.02409 113 4YY -0.03359 0.12022 -0.64055 0.13772 -0.21798 114 4ZZ 0.14022 -0.16686 0.38170 -0.00662 0.12904 115 4XY -0.17685 -0.07102 -0.09537 -0.16366 0.20609 116 4XZ 0.16103 0.00143 -0.01961 0.31303 -0.22955 117 4YZ 0.12550 0.05699 0.16656 0.19241 -0.27291 118 14 H 1S -0.04855 -0.11853 -0.13751 -0.01472 0.01271 119 2S -0.02623 -0.00986 0.01618 0.00720 -0.16677 120 15 H 1S -0.06003 -0.00901 -0.10636 -0.05575 0.09909 121 2S 0.05514 -0.06565 0.07646 -0.01121 -0.02803 122 16 C 1S 0.02391 0.03325 -0.04114 0.03999 0.00895 123 2S -0.03256 0.11050 0.09418 -0.08824 -0.10495 124 2PX 0.09886 0.07555 0.02238 0.13930 0.11312 125 2PY -0.10489 0.03637 -0.20047 -0.05904 -0.08075 126 2PZ -0.10333 -0.06902 -0.00132 -0.13512 -0.07846 127 3S -0.42208 -1.90128 0.33749 -0.74453 -0.19143 128 3PX 0.21702 0.22244 0.09243 0.26656 0.00244 129 3PY 0.01090 0.55290 -0.58817 -0.23356 -0.51681 130 3PZ -0.14155 -0.36536 -0.32622 -0.26544 -0.41884 131 4XX -0.03599 -0.00316 -0.40777 -0.04997 -0.02418 132 4YY -0.03385 -0.12029 0.64055 0.13726 0.21821 133 4ZZ 0.14058 0.16692 -0.38150 -0.00621 -0.12916 134 4XY 0.17694 -0.07105 -0.09527 0.16363 0.20602 135 4XZ 0.16108 -0.00155 0.01997 0.31313 0.22971 136 4YZ -0.12563 0.05685 0.16671 -0.19246 -0.27272 137 17 H 1S -0.04859 0.11854 0.13746 -0.01481 -0.01273 138 2S -0.02619 0.00985 -0.01618 0.00724 0.16676 139 18 H 1S -0.06019 0.00898 0.10625 -0.05589 -0.09909 140 2S 0.05516 0.06569 -0.07644 -0.01117 0.02802 141 19 C 1S -0.01815 -0.00001 0.00000 0.00097 -0.00001 142 2S 0.09367 -0.00003 0.00002 0.00619 0.00000 143 2PX 0.13577 0.00003 0.00002 -0.00720 0.00001 144 2PY -0.00009 0.20435 -0.03166 0.00008 0.25247 145 2PZ -0.06348 -0.00001 0.00000 0.00815 0.00002 146 3S 0.55713 0.00034 0.00005 0.01177 0.00011 147 3PX 0.27129 0.00021 0.00000 -0.05001 0.00003 148 3PY -0.00012 0.27737 0.03402 0.00002 0.31163 149 3PZ -0.05907 0.00006 -0.00002 -0.00061 -0.00002 150 4XX 0.13476 0.00007 0.00002 -0.04554 -0.00001 151 4YY -0.07093 0.00000 0.00000 0.02721 0.00006 152 4ZZ -0.08714 -0.00007 -0.00002 -0.00994 -0.00007 153 4XY -0.00012 0.24089 -0.02568 0.00007 0.30108 154 4XZ -0.13241 -0.00003 0.00000 0.02870 0.00003 155 4YZ 0.00002 -0.18621 -0.04127 0.00001 -0.17883 156 20 H 1S -0.02427 -0.00003 0.00001 0.00772 0.00002 157 2S -0.03194 -0.00004 -0.00001 -0.01805 -0.00001 158 21 H 1S -0.00397 0.00000 -0.00001 0.00059 -0.00001 159 2S 0.00095 0.00005 -0.00001 -0.03054 -0.00001 160 22 O 1S 0.01343 0.02873 0.00078 0.00859 0.01842 161 2S 0.22253 0.12059 -0.13249 0.02282 0.17875 162 2PX -0.00281 -0.04676 -0.03851 -0.01589 -0.03128 163 2PY -0.02113 0.02673 0.01905 -0.00302 0.01287 164 2PZ -0.00243 -0.00458 0.01575 0.00279 0.01092 165 3S -0.73500 -0.60952 0.29383 -0.16322 -0.56053 166 3PX -0.03792 0.14279 0.14029 -0.05264 0.18023 167 3PY 0.31312 0.21052 -0.11290 0.03594 0.24517 168 3PZ 0.03280 0.08061 -0.06895 0.06915 0.02531 169 4XX 0.07708 0.03774 0.00157 -0.03441 0.04859 170 4YY -0.15842 -0.09919 0.00943 0.07955 -0.15069 171 4ZZ 0.14244 0.17453 -0.00740 -0.00103 0.11930 172 4XY -0.00322 -0.10306 -0.03275 0.04741 -0.12660 173 4XZ 0.02786 0.10518 -0.07222 0.08326 0.09633 174 4YZ -0.02021 -0.05596 -0.00450 -0.02039 -0.04126 175 23 O 1S 0.01345 -0.02872 -0.00077 0.00858 -0.01841 176 2S 0.22260 -0.12033 0.13254 0.02253 -0.17868 177 2PX -0.00285 0.04677 0.03849 -0.01591 0.03128 178 2PY 0.02111 0.02676 0.01906 0.00298 0.01288 179 2PZ -0.00240 0.00459 -0.01576 0.00281 -0.01093 180 3S -0.73524 0.60877 -0.29416 -0.16235 0.56030 181 3PX -0.03770 -0.14287 -0.14034 -0.05245 -0.18024 182 3PY -0.31330 0.21024 -0.11302 -0.03559 0.24509 183 3PZ 0.03273 -0.08065 0.06902 0.06900 -0.02525 184 4XX 0.07720 -0.03766 -0.00155 -0.03444 -0.04858 185 4YY -0.15854 0.09905 -0.00941 0.07961 0.15068 186 4ZZ 0.14247 -0.17444 0.00745 -0.00110 -0.11925 187 4XY 0.00331 -0.10307 -0.03280 -0.04738 -0.12657 188 4XZ 0.02802 -0.10521 0.07229 0.08307 -0.09631 189 4YZ 0.02017 -0.05594 -0.00449 0.02040 -0.04125 171 172 173 174 175 V V V V V Eigenvalues -- 2.75476 2.76760 2.80344 2.88868 2.89674 1 1 C 1S 0.01734 0.02571 -0.10055 0.00379 0.02888 2 2S -0.00465 -0.06331 -0.63347 0.20387 -0.20250 3 2PX 0.02889 0.22955 -0.24538 0.13335 0.32568 4 2PY 0.27662 -0.17640 -0.24861 -0.23415 -0.09433 5 2PZ 0.02602 -0.18635 0.01821 -0.07608 -0.23170 6 3S -0.62452 -0.64800 5.69020 -0.65432 -0.96009 7 3PX -0.14740 0.23328 -0.84049 0.12376 0.41079 8 3PY 0.65902 -0.15158 -2.19823 0.18020 -0.30268 9 3PZ 0.16966 -0.24500 1.97453 -0.39403 -0.33764 10 4XX 0.38250 0.02181 -0.14746 -0.16457 -0.23922 11 4YY -0.60735 -0.04200 0.44199 0.44614 0.21136 12 4ZZ 0.10281 0.01681 -0.14856 -0.30429 -0.04815 13 4XY 0.04843 0.21676 0.03102 -0.44334 0.14637 14 4XZ 0.09797 0.22498 -0.35911 0.19101 0.38374 15 4YZ 0.21443 -0.23314 -0.20342 0.54153 -0.09642 16 2 C 1S 0.06144 -0.00200 0.03630 -0.00857 -0.00695 17 2S 0.71510 -0.02016 0.69332 -0.23845 -0.03808 18 2PX -0.09118 0.01405 -0.01618 -0.00756 0.00013 19 2PY 0.00829 0.02065 -0.09561 0.01194 0.01431 20 2PZ -0.07772 -0.05718 0.03398 0.06627 -0.02101 21 3S -3.71257 -0.05177 -1.82086 0.73253 0.16601 22 3PX -0.30061 0.05140 0.25775 -0.09304 0.08931 23 3PY 1.68683 0.06009 0.93150 -0.35439 -0.08030 24 3PZ -0.04705 -0.21164 -0.13341 0.13893 -0.23546 25 4XX 0.04662 0.05624 -0.13152 0.00859 0.02635 26 4YY -0.18333 -0.01417 -0.00446 0.03830 -0.02707 27 4ZZ -0.07055 -0.06618 -0.01629 0.06537 -0.01411 28 4XY 0.15332 -0.04115 -0.13479 0.04445 -0.03978 29 4XZ 0.37433 0.02755 0.04912 -0.01284 -0.01005 30 4YZ 0.12638 0.08843 0.02980 -0.09286 0.06219 31 3 C 1S -0.06144 -0.00200 -0.03630 0.00855 -0.00699 32 2S -0.71500 -0.02020 -0.69328 0.23835 -0.03905 33 2PX 0.09116 0.01406 0.01624 0.00755 0.00013 34 2PY 0.00835 -0.02063 -0.09557 0.01189 -0.01435 35 2PZ 0.07775 -0.05718 -0.03391 -0.06636 -0.02079 36 3S 3.71283 -0.05164 1.82076 -0.73206 0.16897 37 3PX 0.30018 0.05133 -0.25790 0.09344 0.08888 38 3PY 1.68716 -0.06001 0.93151 -0.35407 0.08173 39 3PZ 0.04758 -0.21158 0.13382 -0.13990 -0.23494 40 4XX -0.04683 0.05618 0.13143 -0.00850 0.02638 41 4YY 0.18336 -0.01408 0.00442 -0.03838 -0.02690 42 4ZZ 0.07074 -0.06620 0.01645 -0.06547 -0.01390 43 4XY 0.15332 0.04114 -0.13479 0.04460 0.03963 44 4XZ -0.37452 0.02760 -0.04923 0.01287 -0.01007 45 4YZ 0.12635 -0.08844 0.02992 -0.09310 -0.06191 46 4 C 1S -0.01734 0.02571 0.10054 -0.00368 0.02890 47 2S 0.00446 -0.06336 0.63331 -0.20457 -0.20172 48 2PX -0.02884 0.22954 0.24532 -0.13219 0.32617 49 2PY 0.27659 0.17642 -0.24860 -0.23382 0.09512 50 2PZ -0.02599 -0.18636 -0.01828 0.07520 -0.23199 51 3S 0.62468 -0.64784 -5.68977 0.65084 -0.96305 52 3PX 0.14746 0.23310 0.84040 -0.12229 0.41120 53 3PY 0.65917 0.15158 -2.19801 0.18123 0.30184 54 3PZ -0.16939 -0.24484 -1.97490 0.39287 -0.33922 55 4XX -0.38249 0.02198 0.14758 0.16365 -0.23972 56 4YY 0.60733 -0.04212 -0.44195 -0.44554 0.21276 57 4ZZ -0.10272 0.01674 0.14846 0.30435 -0.04922 58 4XY 0.04847 -0.21666 0.03088 -0.44390 -0.14490 59 4XZ -0.09797 0.22494 0.35913 -0.18973 0.38442 60 4YZ 0.21465 0.23315 -0.20362 0.54174 0.09450 61 5 H 1S 0.19027 -0.04267 -0.15243 0.32099 0.04645 62 2S -0.17925 0.04743 0.67136 -0.26501 0.01419 63 6 H 1S -0.19030 -0.04261 0.15245 -0.32087 0.04762 64 2S 0.17932 0.04744 -0.67148 0.26510 0.01319 65 7 C 1S -0.04008 -0.00683 0.00408 0.00282 -0.00578 66 2S -0.23146 -0.07709 0.23612 -0.02883 0.00812 67 2PX 0.01058 0.01543 -0.00220 -0.01023 -0.00753 68 2PY 0.10300 0.04742 -0.00634 -0.06861 0.00465 69 2PZ -0.13175 -0.04095 -0.08855 0.06090 -0.01941 70 3S 2.98576 0.29180 0.54837 -0.35810 0.15369 71 3PX 0.51835 0.01625 0.20593 -0.09558 0.01442 72 3PY -0.56369 0.02839 0.05753 -0.11431 0.07319 73 3PZ -1.49689 -0.16242 -0.28897 0.30967 -0.06362 74 4XX -0.19128 -0.03664 -0.04919 0.01630 -0.01641 75 4YY -0.14197 0.00689 0.04342 0.10192 -0.02384 76 4ZZ 0.31686 0.07770 -0.04171 -0.10138 0.03019 77 4XY -0.17777 0.01887 -0.14247 0.00252 0.00836 78 4XZ -0.08875 -0.00776 0.02220 0.02960 0.00267 79 4YZ 0.04735 -0.05936 0.03045 0.04498 -0.02835 80 8 H 1S -0.10432 0.00499 -0.00489 0.00117 -0.00084 81 2S 0.36887 0.02758 0.07078 -0.05300 0.00975 82 9 C 1S 0.04009 -0.00681 -0.00407 -0.00284 -0.00577 83 2S 0.23156 -0.07700 -0.23620 0.02884 0.00797 84 2PX -0.01062 0.01544 0.00220 0.01022 -0.00756 85 2PY 0.10305 -0.04749 -0.00631 -0.06862 -0.00443 86 2PZ 0.13184 -0.04098 0.08864 -0.06101 -0.01920 87 3S -2.98611 0.29114 -0.54853 0.35876 0.15235 88 3PX -0.51825 0.01630 -0.20603 0.09568 0.01407 89 3PY -0.56424 -0.02856 0.05743 -0.11450 -0.07270 90 3PZ 1.49697 -0.16228 0.28910 -0.30997 -0.06244 91 4XX 0.19143 -0.03654 0.04931 -0.01637 -0.01633 92 4YY 0.14181 0.00670 -0.04348 -0.10203 -0.02353 93 4ZZ -0.31692 0.07777 0.04164 0.10154 0.02988 94 4XY -0.17776 -0.01886 -0.14242 0.00253 -0.00838 95 4XZ 0.08870 -0.00779 -0.02219 -0.02962 0.00273 96 4YZ 0.04741 0.05937 0.03032 0.04503 0.02816 97 10 H 1S 0.10430 0.00501 0.00489 -0.00118 -0.00086 98 2S -0.36893 0.02756 -0.07083 0.05304 0.00955 99 11 H 1S -0.12090 -0.01525 0.00926 0.01748 0.00364 100 2S 0.40320 -0.00158 0.13124 -0.08967 0.03060 101 12 H 1S 0.12092 -0.01522 -0.00922 -0.01745 0.00373 102 2S -0.40314 -0.00154 -0.13119 0.08978 0.03029 103 13 C 1S 0.04109 0.00380 0.02651 -0.00785 0.00900 104 2S 0.30566 0.06477 0.18178 -0.03279 0.08230 105 2PX 0.09186 -0.00982 0.04022 -0.02266 -0.00195 106 2PY 0.10029 0.00972 -0.03298 0.01456 0.02568 107 2PZ -0.12911 -0.00321 -0.02933 0.00375 -0.01685 108 3S -2.31001 -0.15606 -1.41797 0.41423 -0.29794 109 3PX 0.86217 0.11197 0.16058 0.05322 0.17926 110 3PY -0.06820 0.03089 -0.48399 0.12859 0.02523 111 3PZ -0.59074 -0.04373 -0.19851 0.06217 -0.06554 112 4XX -0.10751 -0.00544 0.06037 -0.00161 -0.02324 113 4YY 0.28575 0.01128 -0.13280 0.03261 0.01670 114 4ZZ -0.18443 -0.03001 0.05840 -0.04678 -0.00436 115 4XY -0.05998 -0.02087 -0.00152 -0.00811 -0.02346 116 4XZ 0.23445 0.03200 -0.01070 0.03185 0.03957 117 4YZ 0.06931 0.00251 -0.01768 0.01269 0.00449 118 14 H 1S 0.04771 -0.00820 0.04931 -0.04263 -0.00114 119 2S -0.04719 -0.02372 0.06048 -0.05321 -0.03988 120 15 H 1S 0.15923 0.03401 0.04608 0.00630 0.03494 121 2S 0.02302 -0.04115 0.01941 -0.03658 -0.02674 122 16 C 1S -0.04108 0.00380 -0.02651 0.00788 0.00897 123 2S -0.30570 0.06480 -0.18170 0.03305 0.08214 124 2PX -0.09187 -0.00981 -0.04024 0.02266 -0.00202 125 2PY 0.10020 -0.00972 -0.03301 0.01448 -0.02572 126 2PZ 0.12911 -0.00322 0.02933 -0.00380 -0.01684 127 3S 2.30998 -0.15621 1.41797 -0.41525 -0.29628 128 3PX -0.86222 0.11197 -0.16054 -0.05261 0.17933 129 3PY -0.06852 -0.03089 -0.48404 0.12851 -0.02570 130 3PZ 0.59048 -0.04375 0.19829 -0.06234 -0.06525 131 4XX 0.10763 -0.00544 -0.06038 0.00154 -0.02327 132 4YY -0.28580 0.01130 0.13277 -0.03255 0.01683 133 4ZZ 0.18437 -0.03002 -0.05840 0.04678 -0.00450 134 4XY -0.05978 0.02088 -0.00155 -0.00802 0.02347 135 4XZ -0.23445 0.03203 0.01069 -0.03173 0.03968 136 4YZ 0.06901 -0.00252 -0.01756 0.01263 -0.00452 137 17 H 1S -0.04774 -0.00819 -0.04932 0.04263 -0.00128 138 2S 0.04721 -0.02367 -0.06047 0.05306 -0.04003 139 18 H 1S -0.15923 0.03401 -0.04607 -0.00618 0.03493 140 2S -0.02310 -0.04114 -0.01940 0.03649 -0.02683 141 19 C 1S -0.00001 0.02963 -0.00001 -0.00013 -0.07565 142 2S 0.00005 -0.04875 -0.00003 0.00039 0.24779 143 2PX 0.00004 -0.10812 -0.00002 0.00068 0.41024 144 2PY 0.32341 -0.00001 0.68802 0.28792 -0.00054 145 2PZ 0.00001 0.03157 0.00006 -0.00022 -0.13365 146 3S 0.00019 -0.80426 0.00014 0.00357 2.09084 147 3PX 0.00005 -0.01688 0.00000 0.00083 0.48073 148 3PY 0.36175 -0.00003 0.41778 0.31168 -0.00058 149 3PZ -0.00001 -0.00429 -0.00010 -0.00019 -0.13876 150 4XX 0.00004 0.49021 -0.00003 -0.00026 -0.14639 151 4YY 0.00000 -0.73190 0.00001 0.00099 0.57311 152 4ZZ -0.00009 0.30945 -0.00004 -0.00077 -0.45022 153 4XY 0.37880 0.00000 0.64645 0.27627 -0.00050 154 4XZ 0.00003 -0.07895 0.00003 -0.00006 -0.03935 155 4YZ -0.21394 -0.00005 -0.24206 0.02133 0.00006 156 20 H 1S 0.00002 -0.06419 0.00001 0.00002 0.01021 157 2S -0.00001 0.18123 0.00004 -0.00031 -0.17269 158 21 H 1S -0.00002 -0.09588 -0.00002 -0.00009 -0.05684 159 2S -0.00001 0.19041 -0.00005 -0.00021 -0.12893 160 22 O 1S 0.01467 -0.04985 0.04006 0.02617 0.00105 161 2S 0.26086 -0.36224 0.94375 -0.06565 -0.02133 162 2PX -0.01768 -0.00625 0.05331 -0.03056 -0.04148 163 2PY 0.02367 -0.07158 -0.04095 0.03651 -0.04503 164 2PZ 0.01769 -0.00743 -0.00703 0.02104 0.02908 165 3S -0.82424 1.47235 -3.20303 -0.03554 0.05338 166 3PX 0.14440 0.21239 -0.49542 0.33566 1.16765 167 3PY 0.28311 -0.22313 1.09306 -0.06546 0.40337 168 3PZ -0.00197 -0.21686 0.27012 -0.14523 -0.74023 169 4XX 0.04783 0.43926 -0.08280 0.00762 0.13001 170 4YY -0.17875 -0.49110 -0.28934 0.16214 -0.29289 171 4ZZ 0.09574 -0.15910 0.39869 0.01253 0.23141 172 4XY -0.21367 0.17155 -0.17561 -0.45842 -0.72792 173 4XZ 0.04522 -0.50869 0.22183 0.15548 -0.27789 174 4YZ -0.02070 -0.04621 0.02964 0.26884 0.42457 175 23 O 1S -0.01466 -0.04985 -0.04006 -0.02617 0.00114 176 2S -0.26074 -0.36215 -0.94362 0.06552 -0.02157 177 2PX 0.01765 -0.00627 -0.05334 0.03042 -0.04157 178 2PY 0.02373 0.07158 -0.04090 0.03667 0.04489 179 2PZ -0.01768 -0.00742 0.00702 -0.02094 0.02915 180 3S 0.82389 1.47204 3.20278 0.03594 0.05329 181 3PX -0.14436 0.21235 0.49533 -0.33160 1.16897 182 3PY 0.28285 0.22308 1.09296 -0.06683 -0.40303 183 3PZ 0.00194 -0.21677 -0.26993 0.14261 -0.74090 184 4XX -0.04770 0.43934 0.08283 -0.00718 0.12996 185 4YY 0.17859 -0.49115 0.28928 -0.16328 -0.29220 186 4ZZ -0.09566 -0.15907 -0.39863 -0.01162 0.23143 187 4XY -0.21367 -0.17141 -0.17569 -0.45589 0.72961 188 4XZ -0.04529 -0.50870 -0.22188 -0.15659 -0.27726 189 4YZ -0.02070 0.04617 0.02975 0.26738 -0.42561 176 177 178 179 180 V V V V V Eigenvalues -- 2.94339 3.13275 3.13759 4.01189 4.12430 1 1 C 1S -0.00367 -0.05431 -0.03784 0.00130 -0.08565 2 2S -0.00779 -0.11705 -0.14655 0.15156 0.86207 3 2PX 0.01491 -0.28886 -0.27643 0.06702 0.15721 4 2PY -0.01929 0.18220 0.14692 -0.04209 0.10548 5 2PZ -0.00820 0.16420 0.12554 0.02320 -0.05913 6 3S 0.26713 2.62297 2.09105 -0.95664 -2.92166 7 3PX -0.17793 -0.84765 -0.76584 0.33920 1.42638 8 3PY -0.16209 -0.37586 -0.22316 -0.07587 0.59858 9 3PZ 0.15796 1.37904 1.23435 -0.43861 -1.69741 10 4XX -0.01335 0.19926 0.17176 0.01443 -0.47228 11 4YY 0.04304 -0.19536 -0.14109 -0.01767 -0.53101 12 4ZZ -0.02464 -0.01164 0.04003 0.01138 -0.40149 13 4XY -0.08450 -0.33212 -0.31383 -0.07763 -0.00810 14 4XZ 0.00131 -0.36021 -0.34562 0.05414 0.15235 15 4YZ 0.10920 0.26994 0.22181 0.06951 0.01164 16 2 C 1S 0.00654 0.05214 -0.02006 0.02128 0.00008 17 2S -0.09691 0.35676 0.32880 -0.35008 -0.48626 18 2PX 0.12173 -0.00972 -0.02296 -0.00071 0.00830 19 2PY 0.12842 0.00603 -0.09204 0.01534 0.00338 20 2PZ -0.31019 -0.10866 0.17189 0.01093 0.03418 21 3S -0.71208 -2.19386 0.31178 0.34437 1.33361 22 3PX 0.58023 -0.09685 0.21527 0.02631 -0.03056 23 3PY 0.20505 1.00304 -0.07154 -0.22754 -0.79756 24 3PZ -1.32168 0.06944 0.12072 -0.14616 -0.03002 25 4XX 0.20205 -0.04294 -0.10827 0.15654 0.15368 26 4YY -0.06430 0.29934 -0.37321 0.12153 0.12393 27 4ZZ -0.21654 -0.32936 0.32785 0.15161 0.17878 28 4XY -0.24062 -0.02028 -0.00158 -0.00232 0.00897 29 4XZ -0.06505 0.27487 -0.27233 -0.01693 -0.08279 30 4YZ 0.56788 -0.01043 -0.00982 0.02038 -0.01424 31 3 C 1S -0.00654 -0.05214 0.02007 0.02128 -0.00081 32 2S 0.09688 -0.35676 -0.32879 -0.35005 0.49065 33 2PX -0.12177 0.00975 0.02302 -0.00068 -0.00820 34 2PY 0.12831 0.00602 -0.09200 -0.01532 0.00366 35 2PZ 0.31023 0.10870 -0.17191 0.01094 -0.03392 36 3S 0.71220 2.19384 -0.31207 0.34422 -1.33168 37 3PX -0.58019 0.09657 -0.21522 0.02607 0.03096 38 3PY 0.20457 1.00316 -0.07162 0.22744 -0.79755 39 3PZ 1.32178 -0.06907 -0.12058 -0.14594 0.02933 40 4XX -0.20189 0.04285 0.10828 0.15652 -0.15614 41 4YY 0.06397 -0.29932 0.37326 0.12156 -0.12681 42 4ZZ 0.21672 0.32947 -0.32788 0.15162 -0.18096 43 4XY -0.24069 -0.02014 -0.00175 0.00232 0.00917 44 4XZ 0.06485 -0.27492 0.27232 -0.01693 0.08239 45 4YZ 0.56789 -0.01065 -0.00955 -0.02037 -0.01425 46 4 C 1S 0.00368 0.05430 0.03783 0.00130 0.08457 47 2S 0.00779 0.11691 0.14641 0.15131 -0.85476 48 2PX -0.01487 0.28886 0.27643 0.06699 -0.15685 49 2PY -0.01928 0.18222 0.14695 0.04209 0.10591 50 2PZ 0.00816 -0.16421 -0.12557 0.02321 0.05900 51 3S -0.26733 -2.62275 -2.09080 -0.95612 2.92351 52 3PX 0.17793 0.84764 0.76586 0.33904 -1.42638 53 3PY -0.16196 -0.37566 -0.22305 0.07614 0.59829 54 3PZ -0.15801 -1.37909 -1.23437 -0.43836 1.69719 55 4XX 0.01333 -0.19919 -0.17172 0.01453 0.46768 56 4YY -0.04307 0.19530 0.14104 -0.01754 0.52704 57 4ZZ 0.02469 0.01168 -0.04001 0.01146 0.39713 58 4XY -0.08452 -0.33217 -0.31390 0.07763 -0.00818 59 4XZ -0.00129 0.36016 0.34559 0.05410 -0.15219 60 4YZ 0.10921 0.26998 0.22184 -0.06954 0.01168 61 5 H 1S 0.08594 0.13710 0.10037 0.08415 0.01901 62 2S 0.01996 0.20309 0.21255 -0.07801 -0.50178 63 6 H 1S -0.08593 -0.13710 -0.10038 0.08415 -0.01849 64 2S -0.01992 -0.20315 -0.21262 -0.07791 0.50092 65 7 C 1S -0.00195 -0.03548 0.04247 0.01066 -0.02474 66 2S 0.01620 0.24353 0.02660 -0.10596 0.30123 67 2PX 0.06391 0.00055 -0.00423 -0.01505 -0.03556 68 2PY 0.40661 -0.03709 0.05011 0.00439 0.02128 69 2PZ -0.24600 -0.10815 0.05043 0.02212 0.05301 70 3S 0.21728 1.38602 -1.17533 -0.05906 -0.98056 71 3PX 0.16105 0.34377 -0.13368 -0.01885 -0.10297 72 3PY 1.38282 -0.31131 0.32636 -0.00333 0.27398 73 3PZ -0.97324 -0.63039 0.45330 0.03582 0.48325 74 4XX 0.00471 -0.24477 0.22824 0.06182 -0.06988 75 4YY -0.64532 0.23517 -0.28345 0.04558 -0.22640 76 4ZZ 0.62287 -0.15412 0.09401 0.01991 -0.19308 77 4XY 0.13867 0.05696 -0.14523 0.01291 -0.00187 78 4XZ -0.18784 0.05275 -0.07177 0.02766 0.03250 79 4YZ -0.36694 -0.47045 0.54553 0.00451 0.02979 80 8 H 1S -0.00507 0.21493 -0.21424 0.00757 0.02708 81 2S 0.02163 0.06652 0.00724 -0.00072 -0.14090 82 9 C 1S 0.00194 0.03548 -0.04247 0.01066 0.02367 83 2S -0.01623 -0.24356 -0.02659 -0.10578 -0.29381 84 2PX -0.06404 -0.00053 0.00423 -0.01505 0.03567 85 2PY 0.40652 -0.03708 0.05010 -0.00441 0.02159 86 2PZ 0.24611 0.10818 -0.05042 0.02213 -0.05312 87 3S -0.21733 -1.38620 1.17532 -0.05937 0.98290 88 3PX -0.16147 -0.34371 0.13356 -0.01875 0.10259 89 3PY 1.38258 -0.31153 0.32657 0.00329 0.27375 90 3PZ 0.97358 0.63039 -0.45323 0.03589 -0.48274 91 4XX -0.00479 0.24477 -0.22818 0.06180 0.06569 92 4YY 0.64557 -0.23493 0.28315 0.04548 0.22244 93 4ZZ -0.62303 0.15389 -0.09378 0.01983 0.18887 94 4XY 0.13839 0.05714 -0.14544 -0.01290 -0.00195 95 4XZ 0.18800 -0.05257 0.07157 0.02765 -0.03247 96 4YZ -0.36650 -0.47063 0.54566 -0.00450 0.02983 97 10 H 1S 0.00508 -0.21493 0.21425 0.00761 -0.02664 98 2S -0.02161 -0.06653 -0.00724 -0.00072 0.13978 99 11 H 1S -0.01991 0.12509 -0.16473 -0.01644 0.00072 100 2S 0.04839 0.11949 0.09076 0.10141 -0.20483 101 12 H 1S 0.01989 -0.12509 0.16473 -0.01641 -0.00032 102 2S -0.04840 -0.11945 -0.09076 0.10147 0.20413 103 13 C 1S -0.00079 0.04247 -0.01459 -0.00350 0.01348 104 2S 0.02986 0.23141 0.15379 0.15357 -0.52685 105 2PX -0.07577 0.06202 -0.06468 0.01316 0.00692 106 2PY -0.12479 0.03607 -0.03853 0.02596 0.00344 107 2PZ 0.08793 -0.08295 0.04304 -0.02070 0.05047 108 3S 0.15504 -1.84648 0.02608 -0.26532 1.18679 109 3PX -0.49719 0.57163 0.12140 0.15409 -0.62662 110 3PY -0.75729 -0.29839 -0.13953 0.01250 0.38937 111 3PZ 0.25174 -0.29502 0.04177 -0.08364 0.13360 112 4XX 0.18929 -0.02237 0.00556 -0.07038 0.16905 113 4YY -0.36482 -0.03027 0.00697 -0.03278 0.20637 114 4ZZ 0.18382 0.05659 -0.13579 -0.05668 0.18693 115 4XY 0.07618 -0.15450 0.18486 -0.01806 0.00120 116 4XZ -0.22093 0.11094 -0.06742 0.04176 -0.05873 117 4YZ -0.09487 0.12354 -0.17081 0.00164 -0.00200 118 14 H 1S 0.01129 0.01643 0.00715 0.00451 -0.00929 119 2S 0.03331 -0.02629 -0.06466 -0.02365 0.18321 120 15 H 1S -0.02204 0.07018 0.10054 0.03223 -0.12387 121 2S -0.02854 0.04628 -0.10959 -0.02983 0.03663 122 16 C 1S 0.00079 -0.04247 0.01459 -0.00350 -0.01460 123 2S -0.02983 -0.23142 -0.15378 0.15370 0.53394 124 2PX 0.07581 -0.06204 0.06468 0.01319 -0.00696 125 2PY -0.12475 0.03602 -0.03848 -0.02595 0.00328 126 2PZ -0.08795 0.08295 -0.04302 -0.02071 -0.05049 127 3S -0.15506 1.84655 -0.02592 -0.26563 -1.18391 128 3PX 0.49734 -0.57168 -0.12145 0.15415 0.62725 129 3PY -0.75710 -0.29856 -0.13951 -0.01249 0.38971 130 3PZ -0.25201 0.29477 -0.04181 -0.08373 -0.13363 131 4XX -0.18939 0.02248 -0.00566 -0.07046 -0.17357 132 4YY 0.36489 0.03014 -0.00682 -0.03282 -0.21024 133 4ZZ -0.18381 -0.05656 0.13571 -0.05672 -0.19135 134 4XY 0.07601 -0.15445 0.18484 0.01804 0.00113 135 4XZ 0.22099 -0.11100 0.06748 0.04177 0.05871 136 4YZ -0.09457 0.12353 -0.17083 -0.00162 -0.00193 137 17 H 1S -0.01128 -0.01645 -0.00715 0.00453 0.00976 138 2S -0.03330 0.02633 0.06467 -0.02361 -0.18455 139 18 H 1S 0.02203 -0.07018 -0.10056 0.03224 0.12432 140 2S 0.02852 -0.04633 0.10958 -0.02981 -0.03758 141 19 C 1S 0.00000 0.00000 0.00000 -0.12394 0.00019 142 2S 0.00000 0.00004 0.00003 0.95554 -0.00070 143 2PX 0.00000 0.00004 0.00004 -0.16550 -0.00007 144 2PY 0.05142 -0.24416 -0.21433 -0.00001 -0.05152 145 2PZ 0.00000 -0.00002 -0.00002 0.08561 0.00001 146 3S 0.00003 0.00007 0.00010 -2.06867 -0.00222 147 3PX 0.00000 0.00004 0.00004 -0.78669 -0.00054 148 3PY 0.04750 -0.62873 -0.54826 0.00003 -0.38788 149 3PZ -0.00001 -0.00009 -0.00009 0.18760 0.00050 150 4XX 0.00001 0.00004 0.00004 -0.59084 0.00053 151 4YY -0.00001 -0.00005 -0.00004 -0.37869 0.00065 152 4ZZ 0.00000 0.00002 0.00001 -0.54383 0.00065 153 4XY 0.03209 -0.31422 -0.27724 -0.00002 0.11058 154 4XZ 0.00000 -0.00004 -0.00003 0.03178 0.00013 155 4YZ 0.00779 0.13879 0.12361 0.00001 -0.00794 156 20 H 1S 0.00000 0.00000 0.00000 0.24394 0.00000 157 2S 0.00000 0.00003 0.00002 0.04116 0.00010 158 21 H 1S -0.00001 -0.00001 -0.00002 0.21768 0.00009 159 2S 0.00000 -0.00001 -0.00002 -0.05423 0.00028 160 22 O 1S 0.00818 -0.00902 -0.00164 -0.39385 -0.40284 161 2S 0.02819 0.37913 0.31956 -0.40225 -0.63421 162 2PX -0.02231 0.01398 0.00489 -0.04681 -0.04914 163 2PY -0.00407 0.02350 0.02238 0.13946 0.16612 164 2PZ 0.00995 0.01888 0.01592 0.04422 0.03962 165 3S -0.23017 -1.26333 -1.14296 4.81448 5.56414 166 3PX 0.00840 -1.19448 -1.04546 0.11575 0.85436 167 3PY 0.05895 0.01976 0.00976 -0.97382 -0.87204 168 3PZ 0.01638 0.65534 0.58404 -0.16608 -0.61648 169 4XX -0.00290 -0.35184 -0.29784 -1.26870 -1.15539 170 4YY 0.03983 0.25942 0.24347 -1.17528 -1.26462 171 4ZZ 0.00590 -0.19244 -0.14282 -1.33765 -1.38036 172 4XY -0.03955 0.36793 0.32403 0.09144 -0.14429 173 4XZ 0.03674 0.33594 0.30762 -0.08596 -0.24459 174 4YZ 0.02817 -0.19794 -0.16611 -0.00705 0.11726 175 23 O 1S -0.00818 0.00901 0.00164 -0.39387 0.40265 176 2S -0.02825 -0.37905 -0.31949 -0.40223 0.63374 177 2PX 0.02230 -0.01396 -0.00488 -0.04680 0.04938 178 2PY -0.00406 0.02351 0.02238 -0.13947 0.16606 179 2PZ -0.00995 -0.01888 -0.01593 0.04421 -0.03968 180 3S 0.23033 1.26321 1.14281 4.81453 -5.56103 181 3PX -0.00829 1.19445 1.04546 0.11555 -0.85423 182 3PY 0.05891 0.01977 0.00976 0.97384 -0.87107 183 3PZ -0.01644 -0.65542 -0.58411 -0.16589 0.61598 184 4XX 0.00295 0.35177 0.29778 -1.26879 1.15514 185 4YY -0.03989 -0.25944 -0.24349 -1.17533 1.26404 186 4ZZ -0.00589 0.19246 0.14286 -1.33770 1.37992 187 4XY -0.03955 0.36796 0.32408 -0.09145 -0.14406 188 4XZ -0.03680 -0.33592 -0.30762 -0.08595 0.24409 189 4YZ 0.02815 -0.19803 -0.16620 0.00709 0.11700 181 182 183 184 185 V V V V V Eigenvalues -- 4.12773 4.22312 4.28836 4.36076 4.37989 1 1 C 1S -0.18278 0.10059 0.09061 -0.27579 0.12023 2 2S 1.20522 -0.54867 -0.32815 1.45133 -0.95882 3 2PX 0.05523 -0.00618 -0.00601 0.02184 -0.01403 4 2PY -0.07594 0.05436 -0.01796 -0.04593 -0.08731 5 2PZ -0.02608 -0.00175 0.03051 -0.09475 0.02033 6 3S 0.36286 -0.35394 -0.20588 1.13133 -0.45512 7 3PX 0.00373 -0.20510 0.06650 0.03542 0.26308 8 3PY 0.02574 -0.09976 0.20184 0.04254 -0.03009 9 3PZ -0.07358 0.15696 -0.12820 0.19981 0.05436 10 4XX -0.75601 0.37142 0.27098 -1.08522 0.58676 11 4YY -0.66329 0.34409 0.26069 -0.94492 0.65252 12 4ZZ -0.73777 0.40180 0.32035 -1.06018 0.53438 13 4XY 0.02145 -0.03173 -0.01098 0.03348 -0.03563 14 4XZ 0.03245 -0.05200 0.02878 0.05812 -0.01304 15 4YZ 0.00118 0.01903 -0.02273 0.00516 0.00505 16 2 C 1S -0.10300 -0.11083 0.00691 0.03333 0.19963 17 2S 0.63395 0.56305 -0.06327 -0.05347 -0.75192 18 2PX 0.02042 0.05659 0.00894 0.00104 -0.02358 19 2PY -0.04704 0.03490 -0.02493 0.01995 -0.05238 20 2PZ 0.05360 -0.12200 0.04170 -0.05460 -0.08302 21 3S 0.21124 0.58904 -0.18190 -0.07775 -1.41478 22 3PX 0.02634 -0.18220 -0.07269 0.08899 -0.07507 23 3PY -0.01026 -0.05851 -0.00198 0.01334 0.65988 24 3PZ -0.05894 0.21453 0.05956 0.09844 -0.04528 25 4XX -0.35853 -0.33484 0.04026 0.04427 0.69393 26 4YY -0.40642 -0.44942 0.03335 0.11986 0.64292 27 4ZZ -0.28654 -0.45927 0.10200 0.00864 0.55231 28 4XY -0.03074 -0.04265 0.02453 -0.02964 0.02059 29 4XZ -0.07280 -0.01760 -0.01909 -0.00585 0.10666 30 4YZ -0.00646 0.11336 -0.04781 0.03080 0.03360 31 3 C 1S -0.10301 -0.11085 0.00689 0.03331 -0.19980 32 2S 0.63109 0.56289 -0.06309 -0.05340 0.75295 33 2PX 0.02046 0.05660 0.00892 0.00105 0.02357 34 2PY 0.04702 -0.03487 0.02491 -0.01997 -0.05246 35 2PZ 0.05381 -0.12200 0.04170 -0.05468 0.08300 36 3S 0.21944 0.58985 -0.18197 -0.07754 1.41583 37 3PX 0.02608 -0.18217 -0.07258 0.08902 0.07497 38 3PY 0.01516 0.05890 0.00189 -0.01325 0.65999 39 3PZ -0.05911 0.21463 0.05948 0.09838 0.04532 40 4XX -0.35768 -0.33485 0.04018 0.04423 -0.69464 41 4YY -0.40570 -0.44935 0.03322 0.11983 -0.64360 42 4ZZ -0.28549 -0.45927 0.10192 0.00852 -0.55303 43 4XY 0.03072 0.04268 -0.02453 0.02967 0.02058 44 4XZ -0.07332 -0.01762 -0.01909 -0.00584 -0.10659 45 4YZ 0.00648 -0.11337 0.04778 -0.03083 0.03353 46 4 C 1S -0.18333 0.10057 0.09063 -0.27582 -0.12019 47 2S 1.21074 -0.54846 -0.32822 1.45154 0.95871 48 2PX 0.05622 -0.00611 -0.00601 0.02186 0.01406 49 2PY 0.07527 -0.05438 0.01796 0.04593 -0.08733 50 2PZ -0.02643 -0.00179 0.03051 -0.09478 -0.02035 51 3S 0.34485 -0.35519 -0.20611 1.13159 0.45464 52 3PX 0.01259 -0.20442 0.06657 0.03532 -0.26305 53 3PY -0.02941 0.09956 -0.20194 -0.04237 -0.02991 54 3PZ -0.08421 0.15625 -0.12824 0.19994 -0.05443 55 4XX -0.75904 0.37129 0.27103 -1.08537 -0.58665 56 4YY -0.66669 0.34399 0.26074 -0.94507 -0.65240 57 4ZZ -0.74036 0.40170 0.32041 -1.06033 -0.53425 58 4XY -0.02141 0.03174 0.01097 -0.03347 -0.03562 59 4XZ 0.03341 -0.05194 0.02880 0.05812 0.01304 60 4YZ -0.00122 -0.01904 0.02272 -0.00511 0.00503 61 5 H 1S 0.08546 -0.01538 -0.08031 0.09930 -0.05364 62 2S -0.17732 0.25304 -0.01524 -0.23748 0.12483 63 6 H 1S 0.08557 -0.01538 -0.08031 0.09933 0.05367 64 2S -0.18047 0.25286 -0.01526 -0.23740 -0.12472 65 7 C 1S -0.19022 0.18108 -0.13467 0.18641 0.20252 66 2S 1.30176 -0.98165 0.76667 -0.99230 -1.24525 67 2PX 0.01602 0.02947 0.00633 -0.02438 -0.02506 68 2PY -0.05782 0.05012 -0.03795 0.02342 -0.15012 69 2PZ -0.00265 -0.11869 0.06639 -0.06850 -0.03166 70 3S 0.43081 -0.86318 0.39932 -0.65958 -0.31033 71 3PX -0.04789 -0.03728 -0.01640 0.04636 0.23229 72 3PY 0.06398 -0.04981 -0.01283 0.00357 0.07481 73 3PZ 0.06332 0.23138 -0.07153 0.11526 -0.35730 74 4XX -0.74198 0.69642 -0.51562 0.70838 0.78051 75 4YY -0.70113 0.61159 -0.47297 0.63276 0.97488 76 4ZZ -0.76183 0.75284 -0.54279 0.71390 0.76645 77 4XY 0.00398 0.02521 0.00236 -0.01239 -0.02202 78 4XZ 0.01003 -0.01211 0.02129 -0.03391 0.00278 79 4YZ 0.00248 -0.04908 0.01559 0.00419 -0.01325 80 8 H 1S 0.07584 -0.05787 0.06030 -0.08987 -0.04490 81 2S -0.19337 0.08330 -0.09691 0.16678 0.26639 82 9 C 1S -0.19037 0.18105 -0.13466 0.18652 -0.20250 83 2S 1.30362 -0.98137 0.76653 -0.99299 1.24512 84 2PX 0.01579 0.02948 0.00634 -0.02436 0.02513 85 2PY 0.05769 -0.05011 0.03795 -0.02334 -0.15019 86 2PZ -0.00231 -0.11868 0.06638 -0.06855 0.03155 87 3S 0.42480 -0.86373 0.39942 -0.66016 0.31010 88 3PX -0.04850 -0.03743 -0.01646 0.04633 -0.23234 89 3PY -0.06568 0.04961 0.01279 -0.00371 0.07470 90 3PZ 0.06627 0.23175 -0.07158 0.11531 0.35735 91 4XX -0.74241 0.69634 -0.51557 0.70878 -0.78042 92 4YY -0.70255 0.61136 -0.47287 0.63332 -0.97479 93 4ZZ -0.76302 0.75270 -0.54271 0.71437 -0.76631 94 4XY -0.00399 -0.02518 -0.00239 0.01241 -0.02196 95 4XZ 0.01023 -0.01211 0.02128 -0.03391 -0.00280 96 4YZ -0.00265 0.04902 -0.01555 -0.00419 -0.01324 97 10 H 1S 0.07601 -0.05786 0.06027 -0.08991 0.04491 98 2S -0.19424 0.08317 -0.09692 0.16685 -0.26635 99 11 H 1S 0.05965 0.04750 0.00787 -0.02033 0.08245 100 2S -0.08635 -0.12398 0.01696 0.03337 0.05223 101 12 H 1S 0.05965 0.04748 0.00784 -0.02034 -0.08242 102 2S -0.08759 -0.12409 0.01700 0.03334 -0.05237 103 13 C 1S -0.16672 -0.27398 -0.01262 0.03681 -0.14544 104 2S 1.06037 1.43502 0.08082 -0.21178 0.92120 105 2PX -0.00382 0.02895 0.00405 -0.03259 0.03209 106 2PY 0.02773 0.00365 0.00605 -0.00004 -0.04600 107 2PZ -0.00027 -0.01929 0.01523 -0.02699 -0.00130 108 3S 0.44811 1.16008 0.14640 -0.11244 0.17884 109 3PX 0.08868 -0.06483 -0.03721 0.07535 0.10591 110 3PY -0.03945 -0.08224 -0.05329 0.01181 -0.05398 111 3PZ -0.04878 0.02888 -0.03544 0.11938 -0.31040 112 4XX -0.67112 -1.04082 -0.04535 0.13857 -0.58001 113 4YY -0.57953 -0.90598 -0.04691 0.13114 -0.66238 114 4ZZ -0.66572 -1.02849 -0.05448 0.14413 -0.54372 115 4XY 0.00556 0.02544 0.00111 -0.01229 0.02348 116 4XZ -0.00007 -0.03210 0.01159 -0.01207 -0.02702 117 4YZ -0.00891 -0.00799 -0.00244 0.00568 -0.03012 118 14 H 1S 0.06816 0.08771 -0.00115 -0.02108 0.08579 119 2S -0.19283 -0.25769 0.00878 -0.04892 -0.15899 120 15 H 1S 0.06680 0.07181 -0.00420 0.00008 0.02483 121 2S -0.15167 -0.27593 -0.06143 0.13365 -0.20276 122 16 C 1S -0.16661 -0.27395 -0.01263 0.03692 0.14557 123 2S 1.05695 1.43459 0.08095 -0.21244 -0.92190 124 2PX -0.00375 0.02895 0.00404 -0.03259 -0.03211 125 2PY -0.02775 -0.00365 -0.00605 0.00003 -0.04599 126 2PZ 0.00004 -0.01927 0.01523 -0.02699 0.00133 127 3S 0.45529 1.16063 0.14635 -0.11294 -0.17970 128 3PX 0.08474 -0.06512 -0.03720 0.07523 -0.10588 129 3PY 0.03704 0.08200 0.05341 -0.01183 -0.05419 130 3PZ -0.04802 0.02906 -0.03546 0.11948 0.31021 131 4XX -0.66999 -1.04061 -0.04540 0.13897 0.58054 132 4YY -0.57813 -0.90578 -0.04698 0.13163 0.66285 133 4ZZ -0.66447 -1.02831 -0.05454 0.14455 0.54424 134 4XY -0.00558 -0.02545 -0.00111 0.01230 0.02342 135 4XZ -0.00044 -0.03214 0.01160 -0.01207 0.02700 136 4YZ 0.00896 0.00803 0.00245 -0.00569 -0.03001 137 17 H 1S 0.06812 0.08767 -0.00114 -0.02110 -0.08581 138 2S -0.19164 -0.25759 0.00876 -0.04878 0.15915 139 18 H 1S 0.06601 0.07176 -0.00418 0.00005 -0.02485 140 2S -0.15144 -0.27587 -0.06146 0.13381 0.20282 141 19 C 1S 0.06783 -0.06131 -0.42861 -0.17073 -0.00003 142 2S -0.26731 0.31189 2.39259 1.13160 0.00014 143 2PX -0.01376 -0.00845 -0.14971 -0.07005 -0.00003 144 2PY 0.00016 0.00001 0.00001 0.00001 -0.00601 145 2PZ 0.00853 -0.01776 0.07129 0.00907 0.00000 146 3S -0.74333 0.52708 2.26322 0.82214 0.00008 147 3PX -0.18685 0.12196 0.01973 -0.02603 0.00001 148 3PY 0.00116 0.00009 0.00000 -0.00001 -0.17737 149 3PZ 0.13630 0.02830 -0.14145 0.17687 0.00005 150 4XX 0.20184 -0.22578 -1.67870 -0.75763 -0.00011 151 4YY 0.24010 -0.23748 -1.86087 -0.78535 -0.00010 152 4ZZ 0.23520 -0.22865 -1.60923 -0.67929 -0.00011 153 4XY -0.00034 -0.00003 0.00001 0.00000 0.03132 154 4XZ 0.03822 -0.01923 0.03403 0.05072 0.00000 155 4YZ 0.00002 0.00000 -0.00002 -0.00001 -0.01152 156 20 H 1S 0.00298 -0.00871 0.09800 0.01489 0.00000 157 2S 0.05666 -0.11183 -0.43837 -0.26354 -0.00006 158 21 H 1S 0.02022 0.01057 0.05895 0.05651 0.00002 159 2S 0.08292 -0.03966 -0.53076 -0.14946 0.00000 160 22 O 1S -0.02949 0.02771 0.08772 0.05967 -0.09834 161 2S -0.07526 0.07171 -0.03067 0.03477 -0.08389 162 2PX 0.04517 -0.03051 -0.04020 0.03318 -0.03982 163 2PY 0.01050 -0.00978 -0.06792 -0.05893 0.05576 164 2PZ -0.01375 0.00786 0.01264 -0.02924 0.01996 165 3S 0.50692 -0.50970 -0.92882 -0.87279 1.11651 166 3PX 0.01181 -0.04633 -0.04697 -0.07124 0.00072 167 3PY -0.16759 0.13704 -0.07224 0.02223 -0.12709 168 3PZ -0.07303 0.05821 0.05943 -0.04044 -0.01699 169 4XX -0.04239 0.05070 0.32247 0.29639 -0.36373 170 4YY -0.09137 0.09581 0.51929 0.26083 -0.33358 171 4ZZ -0.06509 0.07016 0.22709 0.23755 -0.36659 172 4XY -0.04559 0.04977 0.18209 0.03611 0.02554 173 4XZ -0.08148 0.05313 -0.02573 -0.12287 0.04395 174 4YZ 0.04600 -0.03489 -0.07195 0.03685 -0.02141 175 23 O 1S -0.03195 0.02752 0.08771 0.05966 0.09830 176 2S -0.07920 0.07140 -0.03066 0.03478 0.08381 177 2PX 0.04488 -0.03055 -0.04022 0.03317 0.03979 178 2PY -0.01151 0.00970 0.06794 0.05894 0.05575 179 2PZ -0.01352 0.00789 0.01266 -0.02924 -0.01994 180 3S 0.54114 -0.50704 -0.92875 -0.87278 -1.11594 181 3PX 0.01713 -0.04590 -0.04697 -0.07124 -0.00061 182 3PY 0.17297 -0.13665 0.07226 -0.02222 -0.12701 183 3PZ -0.07685 0.05791 0.05942 -0.04045 0.01688 184 4XX -0.04942 0.05014 0.32249 0.29636 0.36362 185 4YY -0.09908 0.09517 0.51925 0.26082 0.33348 186 4ZZ -0.07351 0.06948 0.22710 0.23753 0.36645 187 4XY 0.04650 -0.04971 -0.18210 -0.03609 0.02552 188 4XZ -0.08299 0.05303 -0.02576 -0.12291 -0.04395 189 4YZ -0.04674 0.03485 0.07199 -0.03686 -0.02140 186 187 188 189 V V V V Eigenvalues -- 4.44862 4.50900 4.60325 4.87094 1 1 C 1S 0.03361 -0.04652 -0.31066 0.18580 2 2S 0.05309 0.23138 1.25888 -0.07125 3 2PX 0.01407 -0.00466 -0.00585 0.07539 4 2PY -0.01684 0.02112 0.14752 -0.04654 5 2PZ 0.00969 0.02968 -0.10662 0.04507 6 3S -0.59276 0.11283 3.68969 -4.80622 7 3PX 0.01152 0.53500 -0.13457 0.43916 8 3PY -0.09399 0.21274 -0.93524 1.07446 9 3PZ -0.24078 -0.51687 0.73544 -1.72936 10 4XX 0.03753 -0.17771 -1.10352 0.39261 11 4YY 0.07355 -0.23327 -1.31701 0.58796 12 4ZZ 0.07177 -0.17538 -1.09354 0.47057 13 4XY -0.02966 0.01086 -0.00410 0.00300 14 4XZ -0.01272 0.05356 0.02106 0.01952 15 4YZ -0.01694 -0.02538 -0.05681 0.02250 16 2 C 1S -0.32502 0.08606 -0.02305 -0.39277 17 2S 1.72579 -0.30501 0.55079 0.87373 18 2PX 0.00028 -0.02469 0.00171 0.04528 19 2PY 0.10206 -0.06429 0.03234 0.21922 20 2PZ -0.01354 0.08249 -0.04365 -0.00575 21 3S 2.16828 -0.90223 0.12173 5.51926 22 3PX -0.01954 0.15418 0.31110 -0.05219 23 3PY -0.23921 0.30469 -0.00215 -2.02313 24 3PZ -0.10250 -0.27109 -0.03784 0.03673 25 4XX -1.23503 0.21709 -0.24307 -1.19474 26 4YY -1.24423 0.31256 -0.19399 -1.21157 27 4ZZ -1.34444 0.40312 -0.32842 -1.30165 28 4XY 0.03539 0.04847 -0.05221 0.04594 29 4XZ 0.10943 0.03200 0.03954 0.05689 30 4YZ 0.01722 -0.10898 0.02985 0.00121 31 3 C 1S -0.32486 -0.08615 0.02294 0.39277 32 2S 1.72535 0.30538 -0.55016 -0.87394 33 2PX 0.00028 0.02472 -0.00168 -0.04539 34 2PY -0.10202 -0.06428 0.03230 0.21923 35 2PZ -0.01361 -0.08250 0.04369 0.00579 36 3S 2.16707 0.90284 -0.12118 -5.51892 37 3PX -0.01948 -0.15435 -0.31095 0.05254 38 3PY 0.23884 0.30464 -0.00223 -2.02328 39 3PZ -0.10246 0.27114 0.03780 -0.03732 40 4XX -1.23451 -0.21742 0.24261 1.19484 41 4YY -1.24374 -0.31282 0.19354 1.21160 42 4ZZ -1.34404 -0.40347 0.32799 1.30173 43 4XY -0.03542 0.04848 -0.05220 0.04596 44 4XZ 0.10950 -0.03193 -0.03956 -0.05683 45 4YZ -0.01715 -0.10895 0.02980 0.00116 46 4 C 1S 0.03355 0.04665 0.31059 -0.18575 47 2S 0.05316 -0.23196 -1.25860 0.07123 48 2PX 0.01414 0.00469 0.00585 -0.07542 49 2PY 0.01682 0.02112 0.14753 -0.04650 50 2PZ 0.00966 -0.02960 0.10663 -0.04507 51 3S -0.59231 -0.11358 -3.68928 4.80561 52 3PX 0.01191 -0.53498 0.13455 -0.43917 53 3PY 0.09412 0.21268 -0.93521 1.07417 54 3PZ -0.24080 0.51668 -0.73563 1.72945 55 4XX 0.03740 0.17821 1.10328 -0.39252 56 4YY 0.07334 0.23371 1.31681 -0.58785 57 4ZZ 0.07161 0.17587 1.09329 -0.47040 58 4XY 0.02966 0.01090 -0.00410 0.00301 59 4XZ -0.01265 -0.05358 -0.02105 -0.01956 60 4YZ 0.01694 -0.02536 -0.05675 0.02250 61 5 H 1S 0.02198 -0.08374 0.05169 0.00399 62 2S -0.00221 -0.33546 -0.08736 -0.23151 63 6 H 1S 0.02198 0.08370 -0.05169 -0.00401 64 2S -0.00232 0.33557 0.08723 0.23160 65 7 C 1S 0.01472 -0.22774 0.18753 0.02362 66 2S -0.07423 1.10183 -0.87613 -0.19525 67 2PX 0.03169 -0.02202 0.00768 0.03081 68 2PY 0.08357 0.08453 -0.07764 0.04057 69 2PZ -0.11328 0.12294 -0.10415 -0.02169 70 3S -0.55709 2.39779 -1.65078 -2.53651 71 3PX -0.04406 0.12177 -0.00218 -0.46803 72 3PY -0.08353 -0.40532 0.52384 0.13993 73 3PZ 0.18052 -0.68168 0.22435 1.21910 74 4XX 0.06699 -0.82490 0.66261 0.08831 75 4YY 0.09201 -1.03236 0.86151 0.19234 76 4ZZ 0.16944 -0.87012 0.71325 0.20336 77 4XY 0.02654 -0.03943 -0.02524 0.04573 78 4XZ -0.03532 0.02941 -0.03318 -0.02863 79 4YZ -0.13441 0.09296 -0.08396 -0.13415 80 8 H 1S 0.02604 0.05787 -0.05290 -0.00952 81 2S 0.00576 -0.03003 0.10349 -0.20090 82 9 C 1S 0.01485 0.22766 -0.18753 -0.02364 83 2S -0.07496 -1.10148 0.87613 0.19531 84 2PX 0.03169 0.02200 -0.00764 -0.03084 85 2PY -0.08343 0.08455 -0.07769 0.04055 86 2PZ -0.11332 -0.12290 0.10411 0.02172 87 3S -0.55745 -2.39766 1.65070 2.53659 88 3PX -0.04394 -0.12165 0.00200 0.46809 89 3PY 0.08327 -0.40544 0.52393 0.14043 90 3PZ 0.18030 0.68150 -0.22422 -1.21914 91 4XX 0.06750 0.82464 -0.66261 -0.08839 92 4YY 0.09256 1.03206 -0.86148 -0.19232 93 4ZZ 0.16996 0.86990 -0.71326 -0.20348 94 4XY -0.02651 -0.03951 -0.02519 0.04576 95 4XZ -0.03536 -0.02945 0.03318 0.02867 96 4YZ 0.13439 0.09304 -0.08396 -0.13413 97 10 H 1S 0.02601 -0.05781 0.05290 0.00955 98 2S 0.00592 0.03000 -0.10347 0.20094 99 11 H 1S 0.06096 0.02980 -0.02731 -0.05778 100 2S -0.29864 -0.01818 0.01165 -0.08158 101 12 H 1S 0.06100 -0.02979 0.02734 0.05773 102 2S -0.29866 0.01809 -0.01178 0.08145 103 13 C 1S 0.15497 -0.29138 -0.11656 -0.17102 104 2S -0.79160 1.32772 0.58117 0.43152 105 2PX -0.05396 0.05424 0.04241 -0.02025 106 2PY -0.02484 -0.05013 -0.01610 0.00945 107 2PZ 0.05704 -0.03210 -0.00605 -0.00109 108 3S -1.21300 2.29855 1.01345 3.92810 109 3PX 0.17612 -0.15611 -0.15122 -0.65365 110 3PY 0.10617 0.32364 0.04780 0.64169 111 3PZ -0.15403 -0.00267 -0.05636 0.74974 112 4XX 0.63490 -1.02462 -0.43284 -0.51979 113 4YY 0.53388 -1.17937 -0.50563 -0.59569 114 4ZZ 0.65568 -1.01238 -0.42332 -0.54991 115 4XY 0.08114 -0.00038 -0.03829 -0.09695 116 4XZ -0.08047 -0.02240 0.03036 0.06906 117 4YZ -0.07660 0.02097 -0.00171 0.09884 118 14 H 1S -0.00552 0.02203 0.00317 -0.13584 119 2S 0.14807 -0.27655 -0.04652 -0.15717 120 15 H 1S -0.01555 -0.01871 -0.01554 -0.11007 121 2S 0.16947 -0.32373 -0.21100 -0.09259 122 16 C 1S 0.15478 0.29142 0.11665 0.17100 123 2S -0.79056 -1.32791 -0.58152 -0.43146 124 2PX -0.05392 -0.05425 -0.04244 0.02025 125 2PY 0.02486 -0.05015 -0.01611 0.00946 126 2PZ 0.05703 0.03211 0.00605 0.00107 127 3S -1.21203 -2.29888 -1.01412 -3.92801 128 3PX 0.17616 0.15610 0.15134 0.65367 129 3PY -0.10622 0.32366 0.04774 0.64203 130 3PZ -0.15423 0.00271 0.05637 -0.74930 131 4XX 0.63424 1.02479 0.43318 0.51976 132 4YY 0.53297 1.17951 0.50589 0.59553 133 4ZZ 0.65499 1.01257 0.42365 0.54991 134 4XY -0.08111 -0.00043 -0.03831 -0.09695 135 4XZ -0.08053 0.02239 -0.03039 -0.06912 136 4YZ 0.07653 0.02108 -0.00165 0.09881 137 17 H 1S -0.00548 -0.02202 -0.00318 0.13586 138 2S 0.14793 0.27661 0.04657 0.15713 139 18 H 1S -0.01554 0.01870 0.01553 0.11006 140 2S 0.16921 0.32372 0.21115 0.09266 141 19 C 1S -0.04516 0.00004 -0.00002 -0.00002 142 2S 0.21432 -0.00020 0.00007 0.00007 143 2PX -0.05542 0.00001 0.00000 -0.00004 144 2PY 0.00000 -0.00104 0.02509 -0.05382 145 2PZ 0.00667 0.00001 0.00000 -0.00001 146 3S -0.03204 -0.00037 0.00020 0.00001 147 3PX -0.02943 -0.00009 0.00004 0.00004 148 3PY 0.00004 0.06123 0.10482 -0.04681 149 3PZ 0.10201 -0.00005 -0.00003 0.00011 150 4XX -0.18203 0.00015 -0.00006 -0.00007 151 4YY -0.15444 0.00016 -0.00006 -0.00008 152 4ZZ -0.17172 0.00014 -0.00006 -0.00006 153 4XY -0.00002 0.00815 -0.02061 0.02147 154 4XZ -0.00265 0.00000 0.00000 0.00000 155 4YZ 0.00001 0.01136 -0.00286 -0.00296 156 20 H 1S 0.01819 0.00002 0.00000 0.00000 157 2S -0.07049 0.00007 -0.00001 -0.00006 158 21 H 1S 0.04391 0.00000 -0.00001 0.00002 159 2S -0.00085 0.00001 -0.00002 0.00004 160 22 O 1S -0.05009 0.00611 0.07063 -0.14314 161 2S -0.11580 -0.04414 0.10898 -0.38787 162 2PX -0.01283 0.02064 0.03439 -0.04986 163 2PY 0.01931 -0.01528 -0.04154 0.05879 164 2PZ 0.01893 0.00465 -0.03697 0.02492 165 3S 0.80680 0.22547 -1.35932 2.85330 166 3PX 0.10592 0.10682 -0.14817 0.66251 167 3PY -0.15804 -0.03400 0.16460 -0.41692 168 3PZ -0.09104 -0.11114 0.05954 -0.29676 169 4XX -0.14915 0.06110 0.26278 -0.37547 170 4YY -0.12345 0.02427 0.25071 -0.46334 171 4ZZ -0.18340 0.03990 0.28001 -0.50520 172 4XY 0.01557 -0.02520 -0.05487 -0.03118 173 4XZ -0.01548 -0.02930 -0.11930 -0.01065 174 4YZ -0.00835 0.02746 0.03856 0.01412 175 23 O 1S -0.05018 -0.00618 -0.07060 0.14313 176 2S -0.11596 0.04402 -0.10894 0.38783 177 2PX -0.01287 -0.02067 -0.03438 0.04987 178 2PY -0.01936 -0.01532 -0.04153 0.05877 179 2PZ 0.01893 -0.00464 0.03696 -0.02491 180 3S 0.80796 -0.22439 1.35892 -2.85312 181 3PX 0.10608 -0.10672 0.14817 -0.66254 182 3PY 0.15824 -0.03385 0.16454 -0.41682 183 3PZ -0.09112 0.11118 -0.05952 0.29673 184 4XX -0.14941 -0.06135 -0.26267 0.37542 185 4YY -0.12376 -0.02451 -0.25064 0.46338 186 4ZZ -0.18374 -0.04015 -0.27992 0.50515 187 4XY -0.01553 -0.02519 -0.05488 -0.03119 188 4XZ -0.01554 0.02935 0.11927 0.01066 189 4YZ 0.00833 0.02749 0.03854 0.01414 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05261 2 2S -0.06334 0.33256 3 2PX -0.01176 0.01998 0.35370 4 2PY 0.00634 -0.01501 0.03631 0.42805 5 2PZ 0.01404 -0.02170 0.01906 -0.02885 0.37249 6 3S -0.17198 0.27273 0.08761 0.01081 -0.02657 7 3PX -0.02121 0.04292 0.18176 0.03494 0.08694 8 3PY 0.00657 -0.00325 0.04955 0.11867 0.01996 9 3PZ 0.00674 -0.02185 0.07208 0.00935 0.15203 10 4XX -0.01239 -0.01159 -0.01053 0.00768 0.01099 11 4YY -0.01714 -0.00125 0.00616 -0.01253 -0.00529 12 4ZZ -0.01510 -0.00556 0.00141 0.01278 -0.00455 13 4XY -0.00069 0.00120 0.00172 -0.00375 -0.01206 14 4XZ 0.00382 -0.00899 0.00965 -0.01029 -0.00675 15 4YZ 0.00389 -0.00798 -0.01323 -0.00743 0.00864 16 2 C 1S -0.00178 0.00088 -0.00337 0.00036 -0.00708 17 2S 0.00203 -0.01176 0.00217 -0.00341 0.00896 18 2PX 0.01015 -0.01513 -0.09617 -0.02837 -0.08499 19 2PY 0.00432 -0.00319 -0.03274 -0.01781 -0.02217 20 2PZ 0.00361 -0.00713 -0.05345 -0.01151 -0.05581 21 3S 0.00643 -0.00116 -0.00328 -0.00312 0.03657 22 3PX -0.00004 -0.00216 -0.06338 -0.01664 -0.06051 23 3PY 0.00140 -0.00541 -0.00959 0.00036 -0.02169 24 3PZ 0.00539 -0.00890 -0.04567 -0.02345 -0.04286 25 4XX -0.00117 0.00203 0.00413 0.00260 0.00356 26 4YY 0.00008 -0.00132 -0.00200 -0.00199 -0.00090 27 4ZZ -0.00041 0.00005 0.00061 0.00069 -0.00119 28 4XY -0.00011 0.00072 0.00214 -0.00057 0.00182 29 4XZ -0.00101 0.00281 0.00601 0.00293 0.00182 30 4YZ -0.00033 0.00076 0.00200 -0.00008 0.00168 31 3 C 1S -0.00087 0.00284 0.00614 -0.00131 0.00597 32 2S 0.00340 -0.00361 -0.01795 0.00281 -0.01530 33 2PX -0.00345 0.00871 0.00239 -0.01762 0.01206 34 2PY 0.00462 -0.00684 -0.00664 0.01472 -0.00694 35 2PZ -0.00223 0.00600 0.00500 -0.00875 0.00834 36 3S -0.00191 -0.00263 0.00497 0.00302 -0.00918 37 3PX -0.00291 0.00729 0.01483 -0.01430 0.02572 38 3PY -0.00119 -0.00026 0.01266 -0.00281 0.00905 39 3PZ -0.00259 0.00498 -0.00068 -0.01855 -0.00178 40 4XX 0.00024 -0.00030 0.00127 0.00119 0.00139 41 4YY -0.00007 0.00036 -0.00064 -0.00103 -0.00063 42 4ZZ 0.00001 0.00038 0.00194 0.00082 0.00185 43 4XY 0.00027 -0.00025 -0.00123 0.00074 -0.00073 44 4XZ -0.00049 0.00107 0.00619 0.00141 0.00555 45 4YZ 0.00025 -0.00040 -0.00130 0.00016 -0.00105 46 4 C 1S 0.01933 -0.04074 -0.01093 0.08150 -0.00944 47 2S -0.04074 0.07597 0.02248 -0.16745 0.01922 48 2PX -0.01094 0.02250 0.16290 0.01401 0.10689 49 2PY -0.08149 0.16744 -0.01405 -0.32253 -0.03107 50 2PZ -0.00947 0.01925 0.10689 0.03098 0.12974 51 3S 0.00367 0.02478 0.04727 -0.13774 0.06410 52 3PX -0.00177 0.00270 0.10791 0.01349 0.06752 53 3PY -0.00213 0.01918 -0.01648 -0.09537 -0.01936 54 3PZ -0.00505 0.01675 0.06605 0.03739 0.08654 55 4XX 0.00306 -0.00698 0.00154 0.01249 0.00060 56 4YY -0.00652 0.01196 -0.00051 -0.00768 0.00131 57 4ZZ 0.00376 -0.00871 -0.00354 0.01074 -0.00492 58 4XY -0.00011 0.00072 0.01305 0.00508 0.00442 59 4XZ -0.00126 0.00299 -0.00134 -0.00510 -0.00098 60 4YZ 0.00093 -0.00176 0.00411 -0.00040 0.01358 61 5 H 1S -0.06711 0.13219 0.07497 0.16958 -0.18396 62 2S -0.01673 0.03913 0.03835 0.14225 -0.16121 63 6 H 1S 0.01686 -0.03779 -0.01256 0.04264 -0.00217 64 2S 0.02111 -0.04292 -0.02474 0.07154 0.00608 65 7 C 1S -0.00147 0.00106 0.00434 0.00049 0.00469 66 2S 0.00123 -0.00455 -0.01454 -0.00143 -0.01529 67 2PX -0.00411 0.01445 0.01847 0.00664 0.00157 68 2PY -0.00076 0.00061 0.00451 0.00325 0.00046 69 2PZ -0.00342 0.01439 0.02131 0.00218 0.01566 70 3S 0.00181 -0.00136 0.02214 0.01125 0.00471 71 3PX -0.00602 0.01485 0.02983 0.01357 0.01380 72 3PY -0.00355 0.00374 -0.00267 0.00681 -0.00870 73 3PZ -0.00327 0.01038 0.00666 0.00129 0.01235 74 4XX -0.00073 0.00068 -0.00075 0.00005 -0.00027 75 4YY -0.00019 -0.00014 -0.00203 -0.00055 -0.00171 76 4ZZ -0.00079 0.00054 0.00379 0.00138 0.00331 77 4XY 0.00064 -0.00110 -0.00483 -0.00092 -0.00453 78 4XZ -0.00042 0.00088 0.00371 0.00057 0.00410 79 4YZ 0.00008 -0.00014 -0.00084 -0.00005 -0.00075 80 8 H 1S -0.00021 0.00178 0.00449 0.00132 0.00415 81 2S -0.00032 0.00115 0.01194 0.00115 0.00746 82 9 C 1S -0.00081 0.00108 0.00283 -0.00030 0.00256 83 2S 0.00203 -0.00181 -0.00628 0.00018 -0.00486 84 2PX -0.00962 0.02494 0.07961 0.00868 0.07391 85 2PY 0.00215 -0.00412 -0.01585 -0.00475 -0.01328 86 2PZ -0.00592 0.01178 0.04180 0.00047 0.03684 87 3S 0.00054 0.00015 -0.01600 0.01386 -0.01087 88 3PX -0.00684 0.01759 0.06940 0.01266 0.06699 89 3PY 0.00000 -0.00211 -0.02336 -0.00347 -0.02405 90 3PZ -0.00510 0.00931 0.04609 0.00076 0.03743 91 4XX -0.00013 0.00020 0.00029 -0.00023 0.00057 92 4YY -0.00010 0.00011 -0.00035 -0.00051 -0.00016 93 4ZZ 0.00004 -0.00016 0.00074 0.00118 0.00058 94 4XY 0.00000 0.00028 0.00042 0.00071 -0.00046 95 4XZ -0.00007 0.00010 0.00113 0.00026 0.00087 96 4YZ 0.00005 0.00032 -0.00001 0.00007 -0.00003 97 10 H 1S 0.00002 -0.00081 0.00140 0.00105 -0.00024 98 2S -0.00007 -0.00124 -0.00782 0.00046 -0.00694 99 11 H 1S -0.00157 0.00237 -0.00430 -0.00874 -0.00434 100 2S -0.00290 0.00461 0.00196 -0.01590 0.00488 101 12 H 1S 0.00352 -0.00613 -0.01583 -0.01299 -0.00548 102 2S 0.00300 -0.00427 -0.02177 -0.01747 -0.01240 103 13 C 1S -0.00111 0.00181 0.00869 0.00054 0.00636 104 2S 0.00217 -0.00414 -0.01777 -0.00136 -0.01399 105 2PX -0.00250 0.00432 0.02088 -0.00080 0.01474 106 2PY 0.00146 -0.00201 -0.00592 0.00077 -0.00442 107 2PZ 0.00247 -0.00326 -0.01049 0.00034 -0.01052 108 3S 0.00506 -0.00646 -0.06639 -0.01066 -0.04806 109 3PX -0.00016 -0.00019 0.00532 -0.00062 -0.00111 110 3PY 0.00059 0.00054 0.00025 0.00521 0.00526 111 3PZ 0.00228 -0.00320 -0.01256 0.00324 -0.01129 112 4XX -0.00016 0.00025 0.00239 0.00105 0.00074 113 4YY 0.00001 -0.00008 -0.00133 -0.00075 -0.00048 114 4ZZ -0.00016 0.00035 -0.00044 -0.00031 -0.00004 115 4XY 0.00002 0.00012 -0.00015 0.00039 -0.00053 116 4XZ -0.00023 0.00039 0.00156 -0.00014 0.00103 117 4YZ -0.00005 0.00009 0.00041 0.00071 0.00021 118 14 H 1S -0.00017 -0.00010 0.00825 0.00090 0.00462 119 2S -0.00101 0.00165 0.02949 0.00627 0.02402 120 15 H 1S -0.00089 0.00093 -0.00030 0.00055 0.00171 121 2S -0.00225 0.00354 0.01051 0.00519 0.00986 122 16 C 1S -0.00252 0.00480 0.00742 0.00329 0.00118 123 2S 0.00388 -0.00791 -0.02077 -0.00691 -0.00214 124 2PX -0.00833 0.01838 0.02875 0.01257 0.00753 125 2PY 0.00134 -0.00288 -0.00193 -0.00484 0.00437 126 2PZ -0.00374 0.00642 0.00451 0.00858 -0.00897 127 3S 0.01272 -0.02731 -0.02702 -0.02355 -0.01481 128 3PX -0.00698 0.01248 0.00066 0.00632 0.00750 129 3PY 0.00303 -0.00508 -0.01965 -0.00941 -0.00327 130 3PZ -0.00322 0.00394 0.00521 0.00968 -0.01192 131 4XX -0.00136 0.00219 0.00744 0.00215 0.00482 132 4YY 0.00003 -0.00022 -0.00284 -0.00071 -0.00169 133 4ZZ 0.00050 -0.00107 -0.00457 -0.00135 -0.00251 134 4XY -0.00038 0.00071 0.00066 0.00040 0.00003 135 4XZ -0.00042 0.00107 0.00081 0.00036 -0.00008 136 4YZ -0.00008 0.00035 -0.00036 -0.00022 -0.00084 137 17 H 1S -0.00569 0.01142 0.02669 0.00982 0.01420 138 2S -0.00774 0.01692 0.06151 0.01884 0.03321 139 18 H 1S 0.00527 -0.00989 -0.02033 -0.00879 -0.00529 140 2S 0.00153 -0.00350 -0.01467 -0.00001 -0.01674 141 19 C 1S -0.00314 0.00638 -0.01152 -0.00990 0.00088 142 2S 0.00673 -0.01754 0.03150 0.03286 0.00093 143 2PX 0.01268 -0.03068 0.02354 0.02100 -0.02322 144 2PY 0.00315 -0.00785 0.03052 -0.02358 -0.03727 145 2PZ -0.00739 0.01914 -0.02701 -0.00822 -0.00102 146 3S 0.01015 -0.01295 0.04935 0.04941 -0.00080 147 3PX 0.01056 -0.01965 -0.00271 0.01598 -0.03443 148 3PY 0.00295 -0.00741 0.03169 -0.00309 -0.02777 149 3PZ -0.00561 0.00942 -0.01389 -0.00428 -0.00634 150 4XX -0.00080 0.00210 -0.00733 0.00190 0.00471 151 4YY 0.00216 -0.00472 0.00926 -0.00494 -0.00647 152 4ZZ -0.00173 0.00371 -0.00745 0.00112 0.00216 153 4XY -0.00068 0.00166 -0.00086 -0.00201 0.00227 154 4XZ 0.00080 -0.00197 0.00588 0.00055 -0.00268 155 4YZ 0.00033 -0.00056 0.00624 0.00076 0.00037 156 20 H 1S -0.00640 0.01540 -0.02376 0.00702 0.01455 157 2S -0.00610 0.01493 -0.04139 -0.00541 0.01429 158 21 H 1S -0.00128 0.00252 -0.00528 0.00494 0.00591 159 2S 0.00094 -0.00186 -0.03560 -0.00677 -0.02527 160 22 O 1S 0.00575 -0.00817 0.02660 -0.00953 -0.02436 161 2S -0.01014 0.01260 -0.06257 0.03255 0.05494 162 2PX -0.05526 0.11976 -0.16223 0.10594 0.18093 163 2PY 0.02649 -0.05513 0.08200 -0.03445 -0.07953 164 2PZ 0.03853 -0.07484 0.18835 -0.07732 -0.08634 165 3S 0.00859 -0.01458 -0.03694 -0.02900 0.05863 166 3PX -0.02443 0.05740 -0.09469 0.05562 0.08462 167 3PY 0.02158 -0.04411 0.05065 -0.03048 -0.06483 168 3PZ 0.01944 -0.03656 0.09279 -0.04357 -0.06402 169 4XX -0.00264 0.00397 0.00732 0.00643 0.00497 170 4YY -0.00114 0.00121 -0.00361 0.00068 0.00434 171 4ZZ -0.00133 0.00154 -0.00646 0.00547 -0.00851 172 4XY 0.00424 -0.00849 0.00830 0.00376 -0.00942 173 4XZ 0.00528 -0.00877 0.00427 -0.00366 -0.00103 174 4YZ -0.00346 0.00613 -0.01220 -0.00314 0.00307 175 23 O 1S -0.00167 0.00506 -0.00606 -0.00188 0.00720 176 2S 0.00707 -0.01595 0.01455 0.01746 -0.01528 177 2PX 0.00948 -0.02371 -0.05406 0.04110 -0.03138 178 2PY 0.02371 -0.05641 0.02196 0.05732 -0.01758 179 2PZ 0.00044 -0.00378 -0.05070 -0.04292 -0.05476 180 3S -0.00449 -0.00280 0.04408 -0.02610 -0.04177 181 3PX 0.00713 -0.01771 -0.04782 0.02586 -0.03641 182 3PY 0.01439 -0.03754 0.02404 0.04145 -0.00842 183 3PZ 0.00260 -0.00729 -0.05535 -0.03220 -0.04925 184 4XX 0.00035 -0.00011 0.00296 0.00359 0.00423 185 4YY 0.00145 -0.00240 0.00041 0.00269 0.00110 186 4ZZ 0.00100 -0.00105 -0.00402 0.00274 -0.00165 187 4XY -0.00095 0.00216 -0.00302 -0.00611 -0.00029 188 4XZ 0.00014 -0.00039 0.00122 0.00119 -0.00038 189 4YZ 0.00075 -0.00153 0.00079 0.00423 0.00014 6 7 8 9 10 6 3S 0.29974 7 3PX 0.06709 0.12472 8 3PY -0.00399 0.03309 0.05430 9 3PZ 0.00053 0.06146 0.02262 0.08174 10 4XX -0.00903 -0.00247 0.00219 0.00351 0.00257 11 4YY -0.00021 -0.00008 -0.00157 -0.00049 -0.00066 12 4ZZ -0.00500 0.00043 0.00161 -0.00234 -0.00051 13 4XY 0.00208 -0.00129 -0.00261 -0.00470 -0.00076 14 4XZ -0.00357 0.00042 -0.00122 0.00012 -0.00029 15 4YZ -0.01236 -0.00582 -0.00152 0.00033 0.00050 16 2 C 1S 0.01627 0.00364 -0.00003 0.00155 -0.00145 17 2S -0.00059 -0.00783 -0.00570 0.00701 0.00260 18 2PX -0.03824 -0.05823 -0.03774 -0.05985 -0.00449 19 2PY -0.03810 -0.02308 0.00624 -0.01613 -0.00217 20 2PZ 0.00095 -0.04996 -0.02707 -0.01994 -0.00488 21 3S 0.01385 -0.00397 -0.00072 0.01977 0.00639 22 3PX -0.01593 -0.04194 -0.02788 -0.03870 -0.00377 23 3PY -0.01742 -0.00784 -0.00033 -0.01252 -0.00275 24 3PZ -0.01387 -0.03717 -0.02218 -0.02313 -0.00391 25 4XX 0.00247 0.00353 0.00196 0.00187 -0.00016 26 4YY -0.00286 -0.00205 0.00003 -0.00072 0.00001 27 4ZZ 0.00019 0.00070 -0.00085 -0.00039 -0.00010 28 4XY 0.00121 0.00115 0.00007 0.00128 -0.00002 29 4XZ 0.00361 0.00414 0.00154 0.00210 -0.00029 30 4YZ 0.00034 0.00204 0.00065 0.00043 0.00009 31 3 C 1S -0.00273 0.00469 0.00257 0.00230 -0.00010 32 2S -0.01789 -0.01285 0.00144 -0.01589 0.00008 33 2PX 0.00114 0.00852 0.01041 0.00856 0.00067 34 2PY -0.04083 -0.00807 0.01209 -0.00736 0.00035 35 2PZ -0.00819 0.02080 0.01393 -0.00722 0.00020 36 3S -0.00974 0.00120 0.00634 -0.00800 0.00043 37 3PX 0.00298 0.01710 0.01234 0.01410 0.00098 38 3PY -0.00290 0.00775 0.00362 0.00454 0.00086 39 3PZ -0.00039 0.00678 0.00139 -0.00698 -0.00015 40 4XX 0.00013 0.00034 -0.00014 0.00142 -0.00003 41 4YY 0.00170 -0.00053 -0.00098 -0.00051 -0.00004 42 4ZZ 0.00004 0.00198 0.00133 0.00116 0.00004 43 4XY -0.00048 -0.00048 0.00017 -0.00049 0.00002 44 4XZ 0.00209 0.00506 0.00188 0.00352 0.00011 45 4YZ -0.00116 -0.00053 0.00013 -0.00100 -0.00003 46 4 C 1S 0.00367 -0.00176 0.00214 -0.00505 0.00306 47 2S 0.02479 0.00269 -0.01919 0.01675 -0.00698 48 2PX 0.04731 0.10791 0.01646 0.06606 0.00153 49 2PY 0.13772 -0.01352 -0.09538 -0.03743 -0.01249 50 2PZ 0.06417 0.06753 0.01932 0.08654 0.00060 51 3S -0.03678 0.02454 0.00688 0.03435 -0.00353 52 3PX 0.02457 0.06258 0.01791 0.05315 0.00135 53 3PY -0.00690 -0.01793 -0.01861 -0.01743 -0.00402 54 3PZ 0.03437 0.05315 0.01741 0.04911 0.00175 55 4XX -0.00353 0.00135 0.00402 0.00175 0.00068 56 4YY 0.01095 0.00199 -0.00317 -0.00133 -0.00030 57 4ZZ -0.00908 -0.00425 0.00188 -0.00196 0.00019 58 4XY 0.00648 0.00819 0.00235 0.00436 -0.00013 59 4XZ 0.00359 0.00003 -0.00294 -0.00229 -0.00006 60 4YZ -0.00473 0.00509 0.00302 0.00620 0.00048 61 5 H 1S 0.13427 0.02269 0.03641 -0.06120 -0.00934 62 2S 0.04263 -0.00484 0.02193 -0.05495 -0.00724 63 6 H 1S -0.07011 -0.00642 0.02493 -0.00021 0.00263 64 2S -0.06765 -0.00799 0.02647 -0.00149 0.00349 65 7 C 1S 0.00628 0.00386 0.00121 0.00700 -0.00017 66 2S 0.00376 -0.01646 -0.01052 -0.00538 0.00025 67 2PX 0.02071 0.02051 -0.00788 0.00983 -0.00359 68 2PY 0.00931 0.00477 -0.00274 0.00211 -0.00040 69 2PZ -0.00711 0.03439 0.01736 -0.00168 -0.00053 70 3S 0.00523 0.01598 -0.00057 0.00406 -0.00201 71 3PX 0.02070 0.02879 0.00180 0.01374 -0.00155 72 3PY 0.00412 -0.00351 -0.00221 -0.00166 -0.00031 73 3PZ 0.01026 0.01177 0.00331 0.00582 0.00088 74 4XX 0.00014 0.00002 0.00001 -0.00048 -0.00008 75 4YY -0.00167 -0.00135 0.00028 -0.00116 0.00002 76 4ZZ 0.00223 0.00275 0.00112 0.00202 0.00034 77 4XY -0.00139 -0.00429 -0.00220 -0.00254 -0.00016 78 4XZ 0.00138 0.00246 0.00125 0.00261 0.00009 79 4YZ -0.00157 0.00007 0.00037 -0.00142 0.00004 80 8 H 1S -0.00487 0.01027 0.00725 -0.00468 0.00094 81 2S -0.00908 0.01681 0.01081 -0.00448 0.00039 82 9 C 1S 0.00322 0.00175 -0.00071 0.00133 -0.00011 83 2S -0.01717 -0.00019 0.00701 -0.00757 0.00030 84 2PX 0.02584 0.07628 0.03391 0.04357 0.00113 85 2PY -0.00653 -0.02018 -0.00772 -0.00502 -0.00025 86 2PZ 0.04043 0.03052 0.00100 0.03446 0.00034 87 3S -0.01582 -0.01134 0.00543 -0.00496 -0.00046 88 3PX 0.02583 0.06198 0.02751 0.04224 0.00154 89 3PY -0.00756 -0.02273 -0.00858 -0.01208 -0.00065 90 3PZ 0.02020 0.03711 0.01205 0.02568 0.00092 91 4XX 0.00058 0.00019 0.00002 0.00055 0.00000 92 4YY 0.00130 -0.00030 -0.00056 0.00012 0.00004 93 4ZZ -0.00033 0.00036 0.00039 0.00040 0.00008 94 4XY 0.00078 0.00031 -0.00069 0.00021 -0.00016 95 4XZ 0.00070 0.00039 -0.00028 0.00058 -0.00003 96 4YZ -0.00103 0.00091 0.00071 -0.00087 -0.00005 97 10 H 1S 0.00819 -0.00087 -0.00425 0.00481 0.00001 98 2S 0.01022 -0.00998 -0.00992 0.00221 -0.00018 99 11 H 1S 0.01882 -0.00227 -0.00882 -0.00334 -0.00027 100 2S 0.02528 0.00329 -0.00983 0.00171 0.00021 101 12 H 1S -0.02333 -0.01587 0.00394 -0.00445 0.00013 102 2S -0.02507 -0.01980 0.00221 -0.00895 -0.00085 103 13 C 1S 0.00591 0.00658 0.00087 0.00573 -0.00012 104 2S -0.00784 -0.01730 -0.00302 -0.00704 0.00019 105 2PX 0.01472 0.01932 -0.00355 0.00955 -0.00068 106 2PY -0.00700 -0.00217 0.00163 -0.00872 0.00028 107 2PZ -0.01729 -0.01183 -0.00358 -0.00538 -0.00014 108 3S -0.02351 -0.04973 -0.01820 -0.03324 -0.00132 109 3PX 0.00234 0.00344 -0.00168 0.00065 -0.00064 110 3PY -0.00614 0.00337 0.00512 -0.00081 0.00024 111 3PZ -0.01199 -0.01093 -0.00280 -0.00580 -0.00021 112 4XX 0.00063 0.00100 -0.00021 0.00097 -0.00006 113 4YY -0.00002 -0.00068 -0.00047 -0.00066 0.00003 114 4ZZ -0.00020 0.00017 0.00081 -0.00019 -0.00002 115 4XY 0.00068 -0.00054 0.00060 0.00011 -0.00007 116 4XZ 0.00133 0.00122 0.00003 0.00086 -0.00001 117 4YZ 0.00091 0.00033 0.00057 0.00004 0.00002 118 14 H 1S 0.00310 0.00534 -0.00560 0.00481 -0.00021 119 2S 0.00911 0.02228 -0.00152 0.01616 0.00068 120 15 H 1S 0.00694 0.00100 0.00437 0.00150 0.00022 121 2S 0.00816 0.01119 0.01101 0.00609 0.00037 122 16 C 1S 0.00752 0.00620 0.00413 0.00045 -0.00102 123 2S -0.01863 -0.00786 -0.00703 -0.00999 0.00157 124 2PX 0.03652 0.01115 0.02234 0.01893 -0.00369 125 2PY -0.00836 0.00189 -0.00382 0.00287 0.00007 126 2PZ 0.02679 0.00121 0.01032 -0.00721 -0.00053 127 3S -0.03286 -0.01695 -0.01115 -0.01682 0.00053 128 3PX 0.01725 -0.00039 0.00820 0.00773 -0.00120 129 3PY -0.01615 -0.01069 -0.00503 -0.00600 -0.00009 130 3PZ 0.01052 0.00266 0.00539 -0.00719 -0.00164 131 4XX 0.00463 0.00474 0.00286 0.00364 0.00008 132 4YY -0.00125 -0.00209 -0.00033 -0.00131 -0.00006 133 4ZZ -0.00270 -0.00276 -0.00257 -0.00178 -0.00011 134 4XY 0.00136 0.00007 0.00068 0.00051 -0.00012 135 4XZ 0.00062 0.00061 0.00055 0.00031 -0.00013 136 4YZ 0.00098 -0.00028 0.00030 -0.00062 -0.00010 137 17 H 1S 0.02484 0.01504 0.01742 0.01523 -0.00108 138 2S 0.03966 0.03712 0.02692 0.03099 -0.00019 139 18 H 1S -0.03049 -0.00988 -0.01592 -0.00562 0.00064 140 2S -0.02129 -0.00873 -0.01603 -0.00795 -0.00125 141 19 C 1S 0.00659 -0.00869 -0.00707 -0.00109 -0.00090 142 2S -0.00918 0.01919 0.01699 0.00906 0.00265 143 2PX -0.04600 0.02153 0.00387 -0.00787 0.00613 144 2PY 0.01696 0.02818 -0.02953 -0.02187 0.00294 145 2PZ 0.03497 -0.02187 0.00445 -0.00484 -0.00296 146 3S 0.00519 0.02303 0.02300 0.01582 0.00059 147 3PX -0.02794 -0.00699 -0.00175 -0.01561 0.00036 148 3PY 0.00490 0.01051 0.00031 -0.00461 -0.00021 149 3PZ 0.00687 -0.01224 -0.00257 -0.00742 -0.00345 150 4XX -0.00284 -0.00316 -0.00097 0.00061 -0.00048 151 4YY -0.00306 0.00456 -0.00140 -0.00241 0.00034 152 4ZZ 0.00512 -0.00388 0.00126 0.00065 0.00021 153 4XY 0.00068 0.00386 -0.00347 -0.00208 0.00027 154 4XZ -0.00163 0.00126 -0.00087 -0.00070 -0.00104 155 4YZ -0.00114 0.00306 0.00150 0.00113 -0.00104 156 20 H 1S 0.03113 -0.01289 0.01181 0.00640 0.00094 157 2S 0.02963 -0.01983 0.00734 0.00350 0.00366 158 21 H 1S -0.00400 -0.00739 -0.00321 0.00178 -0.00398 159 2S -0.02480 -0.03243 -0.01792 -0.02141 -0.00782 160 22 O 1S 0.03492 -0.00475 -0.01020 0.00952 -0.00322 161 2S -0.08913 0.01373 0.02120 -0.02437 0.00839 162 2PX 0.03541 -0.03147 0.01152 0.03241 -0.00944 163 2PY -0.06758 -0.02143 0.04807 -0.00628 -0.01046 164 2PZ -0.08963 0.07251 -0.03327 -0.03091 -0.02941 165 3S -0.13468 0.02484 0.01206 -0.02985 0.00468 166 3PX 0.00258 -0.02166 -0.00067 0.00691 -0.00783 167 3PY -0.05256 -0.01952 0.02862 -0.00929 -0.00632 168 3PZ -0.05651 0.03125 -0.02423 -0.02963 -0.02040 169 4XX 0.00521 0.00493 0.00303 0.00340 -0.00032 170 4YY 0.00233 0.00108 -0.00265 0.00113 0.00061 171 4ZZ 0.00369 -0.00568 0.00102 -0.00309 0.00039 172 4XY -0.00425 0.00179 0.00214 -0.00152 0.00057 173 4XZ -0.00578 0.00025 -0.00086 0.00111 0.00006 174 4YZ 0.00522 -0.00470 -0.00169 -0.00029 0.00114 175 23 O 1S -0.02204 0.00010 0.00839 -0.00190 0.00001 176 2S 0.04462 -0.00142 -0.01356 0.00722 0.00037 177 2PX -0.03899 -0.06131 0.00424 -0.00347 -0.00316 178 2PY -0.12848 -0.02256 0.07207 0.02407 -0.00010 179 2PZ -0.01855 -0.06052 -0.04181 -0.03842 -0.00257 180 3S 0.08732 0.00886 -0.03795 -0.00348 -0.00165 181 3PX -0.03135 -0.05162 -0.00044 -0.01115 -0.00260 182 3PY -0.08185 -0.00996 0.05020 0.01959 -0.00019 183 3PZ -0.02234 -0.05506 -0.03131 -0.03403 -0.00153 184 4XX 0.00069 0.00177 0.00133 0.00260 -0.00003 185 4YY -0.00732 -0.00045 0.00374 0.00171 0.00023 186 4ZZ -0.00196 -0.00144 0.00125 -0.00161 0.00020 187 4XY -0.00006 -0.00314 -0.00169 -0.00009 -0.00042 188 4XZ -0.00026 0.00113 -0.00043 -0.00069 0.00002 189 4YZ 0.00025 0.00006 -0.00031 -0.00022 0.00011 11 12 13 14 15 11 4YY 0.00122 12 4ZZ -0.00036 0.00177 13 4XY 0.00008 0.00055 0.00157 14 4XZ 0.00086 -0.00049 0.00038 0.00159 15 4YZ -0.00004 0.00000 -0.00056 -0.00008 0.00181 16 2 C 1S -0.00025 -0.00002 -0.00060 -0.00108 -0.00072 17 2S -0.00060 -0.00077 0.00158 0.00262 0.00176 18 2PX 0.00146 0.00198 -0.00189 -0.00601 -0.00142 19 2PY 0.00225 0.00006 0.00082 -0.00200 0.00062 20 2PZ 0.00099 0.00252 -0.00154 -0.00294 -0.00120 21 3S -0.00161 -0.00389 -0.00038 0.00235 0.00168 22 3PX 0.00109 0.00145 -0.00156 -0.00458 -0.00232 23 3PY 0.00074 0.00224 0.00189 -0.00115 0.00026 24 3PZ 0.00119 0.00186 -0.00098 -0.00211 0.00021 25 4XX -0.00007 0.00014 -0.00005 -0.00007 -0.00008 26 4YY 0.00015 -0.00003 0.00011 0.00007 0.00014 27 4ZZ 0.00002 0.00004 -0.00014 -0.00016 -0.00021 28 4XY -0.00001 -0.00003 -0.00001 0.00011 -0.00003 29 4XZ 0.00009 -0.00001 -0.00024 -0.00027 -0.00044 30 4YZ 0.00000 -0.00010 -0.00002 0.00001 -0.00005 31 3 C 1S 0.00014 -0.00016 0.00029 0.00012 0.00042 32 2S -0.00011 0.00093 -0.00009 -0.00031 -0.00030 33 2PX -0.00040 0.00007 0.00546 0.00234 0.00522 34 2PY -0.00008 0.00083 -0.00217 -0.00092 -0.00158 35 2PZ -0.00049 -0.00005 0.00308 0.00171 0.00311 36 3S 0.00088 -0.00051 0.00001 0.00077 -0.00202 37 3PX -0.00024 -0.00054 0.00373 0.00235 0.00404 38 3PY 0.00030 -0.00100 -0.00080 0.00078 -0.00121 39 3PZ -0.00009 -0.00011 0.00275 0.00178 0.00259 40 4XX 0.00002 0.00000 -0.00022 -0.00009 -0.00017 41 4YY -0.00001 0.00001 0.00012 0.00006 0.00007 42 4ZZ -0.00003 -0.00004 -0.00002 -0.00003 0.00005 43 4XY -0.00003 0.00007 0.00009 -0.00008 0.00009 44 4XZ 0.00004 -0.00023 -0.00026 -0.00006 -0.00011 45 4YZ -0.00003 0.00008 0.00010 0.00001 0.00008 46 4 C 1S -0.00652 0.00376 0.00011 -0.00126 -0.00094 47 2S 0.01196 -0.00871 -0.00072 0.00299 0.00176 48 2PX -0.00050 -0.00354 -0.01305 -0.00134 -0.00411 49 2PY 0.00768 -0.01074 0.00508 0.00510 -0.00039 50 2PZ 0.00132 -0.00492 -0.00442 -0.00098 -0.01358 51 3S 0.01095 -0.00908 -0.00647 0.00359 0.00473 52 3PX 0.00199 -0.00425 -0.00819 0.00003 -0.00509 53 3PY 0.00317 -0.00188 0.00235 0.00294 0.00303 54 3PZ -0.00132 -0.00197 -0.00436 -0.00229 -0.00620 55 4XX -0.00030 0.00019 0.00013 -0.00006 -0.00048 56 4YY -0.00012 -0.00030 -0.00009 -0.00025 0.00008 57 4ZZ -0.00031 0.00079 0.00000 -0.00011 0.00019 58 4XY 0.00009 0.00000 0.00003 0.00031 -0.00058 59 4XZ -0.00025 -0.00011 -0.00031 0.00001 0.00019 60 4YZ -0.00008 -0.00019 -0.00058 -0.00019 0.00061 61 5 H 1S -0.00167 0.00676 0.00634 -0.00355 -0.01345 62 2S -0.00147 0.00844 0.00604 -0.00266 -0.01024 63 6 H 1S 0.00051 0.00229 -0.00243 -0.00114 0.00701 64 2S -0.00296 0.00487 -0.00041 -0.00217 0.00665 65 7 C 1S -0.00029 -0.00095 -0.00007 -0.00034 0.00007 66 2S -0.00008 0.00042 -0.00026 0.00041 -0.00025 67 2PX 0.00185 -0.00117 -0.00515 -0.00639 -0.00503 68 2PY -0.00028 -0.00019 -0.00109 -0.00051 -0.00085 69 2PZ 0.00138 -0.00156 -0.00182 -0.00303 -0.00227 70 3S -0.00025 0.00264 0.00148 -0.00013 -0.00005 71 3PX 0.00116 -0.00164 -0.00405 -0.00435 -0.00457 72 3PY 0.00011 -0.00033 -0.00142 -0.00108 -0.00177 73 3PZ 0.00057 -0.00229 -0.00286 -0.00204 -0.00225 74 4XX 0.00000 0.00003 -0.00001 -0.00014 -0.00004 75 4YY 0.00008 -0.00005 0.00003 -0.00004 -0.00001 76 4ZZ -0.00010 -0.00020 -0.00001 0.00024 -0.00005 77 4XY 0.00001 0.00016 -0.00002 -0.00010 -0.00005 78 4XZ -0.00003 -0.00007 0.00001 0.00012 0.00003 79 4YZ -0.00002 0.00003 -0.00002 0.00001 -0.00003 80 8 H 1S -0.00008 -0.00042 0.00001 0.00034 -0.00014 81 2S -0.00004 0.00006 0.00063 0.00061 0.00044 82 9 C 1S -0.00013 -0.00033 -0.00019 -0.00001 -0.00005 83 2S 0.00012 0.00043 0.00064 0.00032 0.00062 84 2PX 0.00060 -0.00323 -0.00062 -0.00079 0.00010 85 2PY 0.00051 0.00056 0.00022 -0.00004 0.00000 86 2PZ 0.00067 -0.00212 -0.00096 -0.00078 -0.00077 87 3S 0.00001 0.00080 -0.00111 -0.00195 -0.00064 88 3PX 0.00039 -0.00298 -0.00146 -0.00054 -0.00051 89 3PY 0.00041 0.00042 -0.00024 -0.00065 -0.00063 90 3PZ 0.00063 -0.00198 -0.00013 0.00062 -0.00050 91 4XX 0.00001 -0.00004 0.00005 0.00002 0.00004 92 4YY 0.00000 -0.00003 0.00008 0.00006 0.00008 93 4ZZ 0.00000 -0.00006 -0.00023 -0.00007 -0.00020 94 4XY 0.00008 -0.00002 -0.00031 -0.00031 -0.00030 95 4XZ 0.00003 -0.00005 -0.00019 -0.00005 -0.00021 96 4YZ 0.00004 -0.00001 -0.00002 -0.00011 -0.00004 97 10 H 1S 0.00001 -0.00010 -0.00040 -0.00019 -0.00037 98 2S -0.00014 0.00003 -0.00092 -0.00060 -0.00057 99 11 H 1S 0.00011 -0.00015 0.00109 0.00042 0.00054 100 2S 0.00003 -0.00073 0.00139 0.00109 0.00106 101 12 H 1S 0.00115 -0.00051 0.00130 0.00029 0.00132 102 2S 0.00170 -0.00047 0.00010 -0.00036 0.00092 103 13 C 1S 0.00005 -0.00043 -0.00017 0.00013 -0.00020 104 2S 0.00008 0.00076 0.00072 -0.00013 0.00039 105 2PX 0.00046 -0.00081 -0.00117 0.00000 -0.00086 106 2PY 0.00026 0.00015 -0.00033 -0.00030 0.00029 107 2PZ 0.00027 0.00080 -0.00008 0.00001 0.00017 108 3S -0.00051 0.00260 0.00093 -0.00191 0.00113 109 3PX 0.00060 -0.00021 -0.00002 0.00029 -0.00053 110 3PY 0.00012 -0.00006 -0.00104 -0.00101 -0.00020 111 3PZ -0.00002 0.00076 -0.00008 -0.00045 0.00033 112 4XX 0.00007 -0.00007 -0.00035 -0.00009 -0.00034 113 4YY -0.00001 0.00001 0.00013 0.00005 0.00013 114 4ZZ -0.00004 0.00003 0.00023 0.00006 0.00018 115 4XY 0.00001 0.00004 0.00004 0.00000 -0.00001 116 4XZ 0.00003 -0.00007 -0.00002 0.00002 -0.00001 117 4YZ -0.00003 -0.00001 -0.00005 0.00000 -0.00007 118 14 H 1S 0.00033 -0.00032 -0.00128 -0.00034 -0.00108 119 2S 0.00028 -0.00144 -0.00305 -0.00062 -0.00220 120 15 H 1S -0.00038 -0.00001 0.00092 0.00021 0.00054 121 2S -0.00044 -0.00021 0.00096 0.00034 0.00087 122 16 C 1S 0.00005 -0.00016 -0.00019 0.00002 -0.00076 123 2S -0.00062 -0.00010 0.00037 -0.00007 0.00131 124 2PX 0.00094 0.00063 -0.00065 -0.00012 -0.00182 125 2PY -0.00025 -0.00044 -0.00021 -0.00013 -0.00009 126 2PZ -0.00026 0.00031 0.00053 0.00085 -0.00048 127 3S 0.00010 0.00098 0.00252 0.00241 0.00406 128 3PX -0.00021 0.00054 -0.00016 -0.00067 -0.00018 129 3PY -0.00016 0.00021 -0.00030 -0.00049 0.00080 130 3PZ -0.00010 0.00151 0.00096 -0.00008 -0.00020 131 4XX -0.00005 -0.00012 0.00002 0.00026 -0.00012 132 4YY 0.00005 0.00008 0.00005 -0.00009 0.00007 133 4ZZ 0.00000 0.00012 -0.00006 -0.00026 0.00005 134 4XY 0.00001 0.00004 -0.00003 -0.00001 -0.00007 135 4XZ 0.00004 0.00001 -0.00005 -0.00010 -0.00011 136 4YZ 0.00003 0.00002 0.00003 -0.00002 -0.00001 137 17 H 1S 0.00009 -0.00012 -0.00011 0.00077 -0.00087 138 2S 0.00024 -0.00138 -0.00081 0.00156 -0.00221 139 18 H 1S -0.00016 0.00013 -0.00028 -0.00112 0.00061 140 2S 0.00008 0.00120 -0.00041 -0.00224 -0.00075 141 19 C 1S 0.00096 -0.00057 -0.00137 -0.00004 0.00181 142 2S -0.00239 0.00111 0.00301 -0.00068 -0.00437 143 2PX -0.00374 0.00264 0.00532 -0.00384 -0.00547 144 2PY -0.00283 0.00156 0.00802 0.00057 -0.00723 145 2PZ 0.00195 -0.00165 -0.00252 0.00166 0.00160 146 3S -0.00173 0.00098 0.00263 0.00112 -0.00502 147 3PX -0.00157 0.00328 0.00344 -0.00084 -0.00130 148 3PY 0.00093 -0.00015 0.00335 0.00257 -0.00314 149 3PZ 0.00071 0.00177 -0.00021 -0.00039 0.00124 150 4XX -0.00031 0.00078 0.00045 -0.00076 0.00012 151 4YY 0.00017 -0.00013 -0.00018 0.00039 -0.00003 152 4ZZ 0.00013 -0.00067 -0.00033 0.00018 0.00020 153 4XY -0.00068 0.00053 0.00051 -0.00063 -0.00023 154 4XZ 0.00015 0.00079 0.00003 0.00020 0.00020 155 4YZ 0.00032 0.00065 0.00033 0.00006 0.00012 156 20 H 1S 0.00056 -0.00334 -0.00174 0.00117 -0.00005 157 2S 0.00073 -0.00572 -0.00256 0.00167 0.00088 158 21 H 1S -0.00002 0.00291 0.00085 -0.00022 0.00136 159 2S 0.00013 0.00705 0.00259 -0.00116 0.00382 160 22 O 1S 0.00182 -0.00090 0.00470 0.00505 -0.00413 161 2S -0.00409 0.00235 -0.01079 -0.01161 0.00922 162 2PX -0.00918 0.01398 -0.00448 -0.02005 0.01220 163 2PY 0.01653 -0.00638 -0.01261 0.01476 0.00927 164 2PZ 0.00565 0.02477 0.01651 0.00339 -0.00084 165 3S -0.00025 0.00267 -0.01469 -0.00972 0.01448 166 3PX -0.00558 0.01124 0.00028 -0.01187 0.00699 167 3PY 0.01096 -0.00436 -0.00711 0.01042 0.00564 168 3PZ 0.00317 0.01747 0.01091 0.00064 0.00083 169 4XX -0.00004 0.00019 -0.00022 -0.00006 -0.00013 170 4YY -0.00085 0.00032 0.00094 -0.00074 -0.00074 171 4ZZ 0.00003 -0.00048 -0.00014 0.00023 -0.00017 172 4XY 0.00024 -0.00030 0.00006 0.00079 -0.00053 173 4XZ 0.00022 -0.00002 0.00024 0.00065 -0.00001 174 4YZ -0.00030 -0.00107 -0.00033 -0.00029 0.00010 175 23 O 1S -0.00112 -0.00027 -0.00006 -0.00024 0.00031 176 2S 0.00166 0.00067 -0.00010 0.00049 -0.00054 177 2PX 0.00309 0.00288 0.00582 0.00024 -0.00542 178 2PY 0.00537 -0.00049 0.00300 0.00140 -0.00364 179 2PZ -0.00238 0.00310 -0.00420 -0.00091 0.00347 180 3S 0.00285 -0.00035 -0.00067 0.00291 -0.00097 181 3PX 0.00146 0.00278 0.00413 0.00006 -0.00252 182 3PY 0.00403 -0.00066 0.00134 0.00124 -0.00270 183 3PZ -0.00135 0.00230 -0.00166 -0.00036 0.00313 184 4XX 0.00007 -0.00004 -0.00054 -0.00008 -0.00008 185 4YY 0.00005 -0.00002 0.00036 -0.00014 -0.00034 186 4ZZ -0.00008 0.00005 0.00011 0.00004 0.00041 187 4XY 0.00039 -0.00016 0.00033 0.00011 -0.00019 188 4XZ -0.00029 0.00022 0.00000 -0.00009 -0.00008 189 4YZ -0.00036 0.00031 -0.00040 -0.00015 0.00004 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 0.39185 21 3S -0.19678 0.28869 -0.04144 0.00159 0.00461 22 3PX 0.00513 -0.00814 0.20155 0.02643 0.03981 23 3PY 0.00719 0.00824 0.02145 0.13272 -0.01204 24 3PZ 0.00797 -0.01694 0.04362 0.00316 0.16555 25 4XX -0.01165 -0.01268 -0.00007 -0.00550 -0.00826 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 0.00356 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 0.01042 33 2PX -0.00371 0.00846 -0.10395 -0.02505 -0.03148 34 2PY 0.01012 -0.02795 0.02502 0.03608 0.01684 35 2PZ -0.00313 0.01041 -0.03146 -0.01682 -0.05690 36 3S 0.02759 -0.02936 0.01387 0.03316 -0.02656 37 3PX -0.00344 0.00831 -0.09452 -0.02862 -0.04064 38 3PY 0.01020 -0.00626 0.00784 -0.01048 -0.02201 39 3PZ -0.00253 0.00977 -0.02866 -0.01664 -0.04662 40 4XX -0.00044 -0.00028 0.00117 0.00089 0.00130 41 4YY -0.00079 0.00055 -0.00141 -0.00117 -0.00176 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 -0.00087 0.00340 -0.00345 -0.00462 -0.00223 47 2S 0.00284 -0.00361 0.00871 0.00685 0.00600 48 2PX 0.00614 -0.01796 0.00239 0.00664 0.00500 49 2PY 0.00131 -0.00281 0.01763 0.01473 0.00876 50 2PZ 0.00598 -0.01531 0.01206 0.00694 0.00835 51 3S -0.00273 -0.01789 0.00114 0.04084 -0.00819 52 3PX 0.00469 -0.01285 0.00854 0.00807 0.02081 53 3PY -0.00257 -0.00144 -0.01041 0.01209 -0.01393 54 3PZ 0.00230 -0.01589 0.00856 0.00736 -0.00722 55 4XX -0.00010 0.00008 0.00067 -0.00035 0.00020 56 4YY 0.00014 -0.00011 -0.00040 0.00009 -0.00049 57 4ZZ -0.00016 0.00093 0.00007 -0.00083 -0.00005 58 4XY -0.00029 0.00009 -0.00546 -0.00217 -0.00308 59 4XZ 0.00012 -0.00031 0.00234 0.00092 0.00171 60 4YZ -0.00042 0.00030 -0.00522 -0.00158 -0.00311 61 5 H 1S 0.00590 -0.01362 0.02038 0.00124 0.02040 62 2S 0.00655 -0.01226 0.04793 0.01064 0.04127 63 6 H 1S -0.00232 0.00538 -0.01953 -0.00855 -0.01188 64 2S -0.00405 0.00722 -0.03565 -0.01618 -0.03080 65 7 C 1S 0.01820 -0.03387 0.01247 0.03915 -0.06920 66 2S -0.03656 0.06338 -0.02887 -0.07811 0.14401 67 2PX -0.01016 0.01980 0.18249 0.00829 0.15740 68 2PY -0.03661 0.07638 -0.00834 -0.05069 0.15694 69 2PZ 0.07343 -0.14773 0.12419 0.15366 -0.18241 70 3S 0.00947 0.01598 -0.01394 -0.09104 0.06287 71 3PX 0.00717 -0.00751 0.12104 0.02350 0.07216 72 3PY -0.00664 0.01372 0.00596 0.00955 0.08829 73 3PZ 0.00572 -0.03328 0.06022 0.05156 -0.01033 74 4XX 0.00197 -0.00391 0.00459 0.00268 -0.00489 75 4YY 0.00121 -0.00332 0.00045 0.01327 -0.00352 76 4ZZ -0.00362 0.00683 -0.00425 -0.00905 -0.00331 77 4XY -0.00128 0.00250 0.00553 0.00056 0.00434 78 4XZ 0.00125 -0.00243 -0.00985 0.00316 -0.00243 79 4YZ 0.00482 -0.00896 0.00406 -0.00230 -0.00890 80 8 H 1S 0.01303 -0.02811 0.00994 0.00382 -0.04387 81 2S 0.01856 -0.03297 0.02491 -0.00035 -0.09600 82 9 C 1S -0.00341 0.00799 -0.00013 -0.01144 0.00945 83 2S 0.00805 -0.01931 -0.00050 0.02691 -0.03038 84 2PX 0.00517 -0.01248 -0.02109 0.00683 -0.01521 85 2PY 0.01241 -0.03302 -0.00144 0.03368 -0.03576 86 2PZ -0.00307 0.00919 -0.00883 -0.00518 0.01473 87 3S -0.00219 -0.01800 0.00515 0.08499 0.04253 88 3PX -0.00079 -0.00485 -0.02906 -0.00006 0.00316 89 3PY 0.00504 -0.01555 0.01318 0.04883 0.01169 90 3PZ 0.00764 -0.00396 -0.01655 0.00308 -0.04323 91 4XX -0.00014 0.00036 -0.00090 -0.00028 -0.00089 92 4YY -0.00101 0.00208 -0.00238 -0.00429 0.00262 93 4ZZ -0.00001 -0.00008 0.00204 0.00059 0.00258 94 4XY -0.00018 0.00030 0.00905 0.00091 0.00719 95 4XZ 0.00027 -0.00062 0.00203 0.00086 -0.00004 96 4YZ 0.00211 -0.00444 0.00466 0.00633 -0.00605 97 10 H 1S -0.00745 0.01733 0.00073 -0.01537 0.03355 98 2S -0.01207 0.02472 0.00396 -0.03066 0.06994 99 11 H 1S -0.00248 0.00754 -0.00732 -0.00905 -0.00837 100 2S -0.00361 0.01354 -0.02063 -0.02462 -0.02720 101 12 H 1S -0.05974 0.11313 -0.03572 0.26354 -0.01518 102 2S -0.01318 0.02653 -0.02586 0.24291 0.00125 103 13 C 1S -0.00188 0.00452 0.00258 -0.00947 -0.00507 104 2S 0.00482 -0.00915 -0.01152 0.01815 0.01180 105 2PX -0.00233 0.01074 0.01517 -0.00543 -0.01074 106 2PY 0.01008 -0.02605 -0.02638 0.03533 0.01528 107 2PZ 0.00332 -0.00980 -0.00895 0.00623 0.01170 108 3S -0.00249 -0.01275 0.02495 0.07999 0.03944 109 3PX 0.00056 0.00525 0.01175 -0.00077 -0.01384 110 3PY 0.00694 -0.02183 -0.01115 0.05357 0.01823 111 3PZ -0.00007 -0.00678 -0.00009 0.00807 0.01469 112 4XX 0.00016 -0.00041 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 -0.00199 0.00839 0.02438 -0.00437 -0.00382 119 2S -0.00265 0.00790 0.03234 -0.01229 -0.00477 120 15 H 1S -0.00412 0.01081 0.00464 -0.01089 -0.01587 121 2S -0.00540 0.01200 0.00029 -0.02097 -0.02861 122 16 C 1S 0.01244 -0.02357 -0.03607 0.02996 0.04416 123 2S -0.02396 0.03949 0.07421 -0.05499 -0.09016 124 2PX 0.04791 -0.10350 -0.10585 0.09321 0.15611 125 2PY -0.02373 0.04945 0.08842 -0.03182 -0.07087 126 2PZ -0.04592 0.09405 0.13908 -0.08287 -0.13093 127 3S 0.00574 0.02216 0.05718 -0.11776 -0.11982 128 3PX 0.00940 -0.03227 -0.05672 0.04710 0.07741 129 3PY -0.00508 0.00883 0.04980 0.00333 -0.03348 130 3PZ -0.00844 0.03021 0.07260 -0.04274 -0.05937 131 4XX -0.00124 0.00156 -0.00790 -0.00281 -0.00508 132 4YY 0.00066 -0.00218 -0.00160 0.00987 0.00164 133 4ZZ -0.00153 0.00225 0.00636 -0.00273 0.00848 134 4XY 0.00307 -0.00569 -0.00321 -0.00244 0.00650 135 4XZ 0.00456 -0.00898 -0.00380 0.00623 0.00419 136 4YZ -0.00296 0.00534 0.00633 0.00254 -0.00393 137 17 H 1S 0.00784 -0.02317 -0.02370 0.00466 0.01466 138 2S 0.01198 -0.02844 -0.06285 0.00792 0.01757 139 18 H 1S 0.00836 -0.01923 -0.00782 0.00215 0.03479 140 2S 0.01324 -0.02578 0.00585 0.01064 0.08286 141 19 C 1S 0.00027 0.00024 0.00298 0.00030 0.00114 142 2S -0.00037 -0.00033 -0.00788 -0.00138 -0.00187 143 2PX -0.00136 0.00248 -0.01145 -0.00154 -0.00334 144 2PY -0.00231 0.00450 -0.02132 -0.00325 -0.00770 145 2PZ -0.00019 0.00111 0.00274 0.00073 0.00114 146 3S -0.00011 -0.00143 -0.01460 -0.00082 -0.00542 147 3PX -0.00091 0.00222 -0.00300 -0.00133 -0.00394 148 3PY -0.00177 0.00297 -0.02402 -0.00634 -0.01165 149 3PZ 0.00031 -0.00114 0.01039 0.00087 0.00566 150 4XX 0.00038 -0.00037 0.00278 0.00051 0.00110 151 4YY -0.00008 0.00011 -0.00156 -0.00022 -0.00039 152 4ZZ -0.00012 0.00031 -0.00053 -0.00017 -0.00010 153 4XY 0.00018 -0.00052 0.00176 0.00062 0.00084 154 4XZ 0.00032 -0.00043 0.00163 0.00015 0.00077 155 4YZ 0.00046 -0.00087 0.00279 0.00053 0.00119 156 20 H 1S -0.00090 0.00132 -0.00532 -0.00104 -0.00240 157 2S -0.00194 0.00386 -0.01248 -0.00334 -0.00852 158 21 H 1S 0.00153 -0.00249 0.01279 0.00197 0.00486 159 2S 0.00193 -0.00161 0.02778 0.00339 0.00984 160 22 O 1S -0.00086 0.00337 -0.01007 -0.00120 -0.00238 161 2S 0.00268 -0.00669 0.02195 0.00203 0.00742 162 2PX 0.00889 -0.01757 0.06628 0.01291 0.02473 163 2PY 0.00038 0.00094 -0.00085 -0.00425 -0.00146 164 2PZ 0.00866 -0.01317 0.06209 0.01558 0.02921 165 3S 0.00061 -0.01746 0.05591 0.00874 0.00522 166 3PX 0.00485 -0.01409 0.05227 0.01129 0.01698 167 3PY -0.00011 0.00345 -0.00650 -0.00475 -0.00072 168 3PZ 0.00749 -0.00983 0.05298 0.01508 0.02888 169 4XX -0.00003 0.00044 -0.00442 -0.00134 -0.00168 170 4YY 0.00025 0.00059 0.00046 0.00067 0.00094 171 4ZZ 0.00030 0.00092 0.00040 -0.00037 0.00115 172 4XY -0.00038 0.00095 -0.00295 -0.00044 -0.00067 173 4XZ -0.00027 0.00084 -0.00236 -0.00032 -0.00077 174 4YZ -0.00036 0.00061 -0.00133 0.00013 -0.00079 175 23 O 1S 0.00002 -0.00145 0.00290 0.00133 0.00101 176 2S -0.00038 0.00284 -0.00860 -0.00304 -0.00527 177 2PX -0.00122 0.00718 -0.00222 -0.00519 -0.00201 178 2PY -0.00050 0.00170 -0.00767 -0.00657 -0.00397 179 2PZ -0.00102 0.00620 0.00801 0.00389 0.00418 180 3S 0.00101 0.00704 -0.01488 -0.00944 0.00560 181 3PX -0.00035 0.00720 0.00158 -0.00442 0.00312 182 3PY -0.00002 0.00141 -0.00583 -0.00675 -0.00124 183 3PZ -0.00184 0.00707 0.00302 0.00182 -0.00072 184 4XX 0.00036 -0.00081 0.00128 0.00060 0.00032 185 4YY -0.00018 -0.00013 -0.00076 0.00003 -0.00104 186 4ZZ -0.00033 0.00024 -0.00126 -0.00029 -0.00124 187 4XY 0.00006 0.00026 0.00034 0.00010 0.00031 188 4XZ 0.00003 -0.00020 0.00061 0.00015 0.00021 189 4YZ -0.00003 0.00005 -0.00071 -0.00019 -0.00044 21 22 23 24 25 21 3S 0.29356 22 3PX -0.03135 0.13457 23 3PY -0.00443 0.02086 0.05436 24 3PZ -0.02129 0.05104 0.00139 0.08688 25 4XX -0.01007 -0.00214 -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 -0.00253 -0.00044 32 2S -0.02935 0.00831 0.00626 0.00977 -0.00028 33 2PX 0.01388 -0.09453 -0.00785 -0.02867 0.00117 34 2PY -0.03315 0.02860 -0.01048 0.01664 -0.00089 35 2PZ -0.02657 -0.04063 0.02201 -0.04660 0.00130 36 3S -0.04354 0.01187 0.00697 -0.00803 0.00016 37 3PX 0.01187 -0.08214 -0.00690 -0.03536 0.00161 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 -0.00191 -0.00291 0.00120 -0.00260 0.00024 47 2S -0.00263 0.00730 0.00026 0.00499 -0.00030 48 2PX 0.00497 0.01486 -0.01266 -0.00067 0.00127 49 2PY -0.00300 0.01430 -0.00282 0.01856 -0.00119 50 2PZ -0.00919 0.02575 -0.00905 -0.00178 0.00139 51 3S -0.00973 0.00299 0.00289 -0.00038 0.00013 52 3PX 0.00119 0.01713 -0.00775 0.00678 0.00033 53 3PY -0.00634 -0.01235 0.00361 -0.00139 0.00014 54 3PZ -0.00801 0.01411 -0.00454 -0.00698 0.00142 55 4XX 0.00043 0.00098 -0.00086 -0.00015 -0.00003 56 4YY 0.00088 -0.00024 -0.00030 -0.00009 0.00002 57 4ZZ -0.00051 -0.00054 0.00100 -0.00011 0.00000 58 4XY -0.00001 -0.00373 -0.00080 -0.00275 0.00022 59 4XZ 0.00077 0.00234 -0.00078 0.00178 -0.00009 60 4YZ 0.00202 -0.00404 -0.00121 -0.00259 0.00017 61 5 H 1S -0.02749 0.02254 0.01069 0.00693 0.00073 62 2S -0.03277 0.04294 0.01626 0.02357 -0.00068 63 6 H 1S 0.00795 -0.02138 0.00249 -0.01045 0.00033 64 2S 0.00730 -0.03645 0.00298 -0.02163 0.00129 65 7 C 1S -0.01204 -0.00123 0.01123 -0.01450 0.00275 66 2S 0.03990 0.00106 -0.02913 0.03845 -0.00570 67 2PX 0.00229 0.13403 0.01796 0.08768 -0.00647 68 2PY 0.05281 0.00033 -0.00612 0.07193 -0.00277 69 2PZ -0.16228 0.05750 0.06279 -0.04940 0.00710 70 3S -0.02059 -0.00534 -0.01665 0.00407 -0.00163 71 3PX -0.01951 0.08767 0.01809 0.04372 -0.00327 72 3PY 0.00713 0.01721 0.00191 0.04174 -0.00219 73 3PZ -0.03123 0.03953 0.01565 0.00713 0.00056 74 4XX -0.00338 0.00206 0.00127 -0.00047 0.00031 75 4YY -0.00244 0.00142 0.00390 -0.00119 -0.00012 76 4ZZ 0.00650 -0.00442 -0.00290 -0.00262 0.00007 77 4XY 0.00289 0.00489 -0.00013 0.00337 -0.00022 78 4XZ 0.00011 -0.00561 -0.00002 -0.00236 0.00014 79 4YZ -0.01073 0.00132 -0.00060 -0.00332 0.00052 80 8 H 1S -0.05137 -0.00536 0.00707 -0.01816 0.00274 81 2S -0.05570 -0.00627 0.00968 -0.03605 0.00426 82 9 C 1S 0.00707 -0.00155 -0.00344 0.00614 0.00018 83 2S -0.01923 0.00071 0.00954 -0.01691 -0.00032 84 2PX -0.03007 -0.03302 0.01633 -0.02827 0.00004 85 2PY -0.02492 0.01267 -0.00507 -0.02794 -0.00146 86 2PZ 0.04786 -0.01349 -0.00176 0.01867 0.00054 87 3S -0.00699 0.02003 0.02323 0.02046 -0.00182 88 3PX -0.00548 -0.02961 0.00540 -0.01332 0.00032 89 3PY -0.01195 0.02142 0.00733 0.00760 -0.00178 90 3PZ 0.00647 -0.02113 0.00345 -0.02030 0.00101 91 4XX 0.00071 -0.00118 0.00002 -0.00014 0.00010 92 4YY 0.00177 -0.00133 -0.00120 -0.00025 -0.00014 93 4ZZ 0.00061 0.00192 -0.00061 0.00243 0.00001 94 4XY 0.00033 0.00702 0.00063 0.00475 -0.00025 95 4XZ -0.00094 0.00233 0.00008 -0.00025 -0.00002 96 4YZ -0.00699 0.00236 0.00322 -0.00245 0.00016 97 10 H 1S 0.03976 0.00069 -0.00619 0.02891 -0.00008 98 2S 0.04600 0.00681 -0.01435 0.04555 -0.00094 99 11 H 1S 0.00684 -0.00885 0.00887 -0.00706 0.00003 100 2S 0.01579 -0.02051 0.00300 -0.01989 0.00000 101 12 H 1S 0.11157 -0.00249 0.08502 -0.01079 -0.00811 102 2S 0.03260 0.00815 0.07297 0.00334 -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 -0.01493 0.01466 0.02170 -0.02705 0.00047 106 2PY -0.02630 -0.01498 0.01261 0.01784 -0.00243 107 2PZ -0.01128 -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 -0.01673 -0.00002 110 3PY -0.01953 -0.00004 0.01613 0.01327 -0.00159 111 3PZ -0.00764 -0.00018 -0.00304 0.01047 -0.00061 112 4XX -0.00068 0.00403 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 0.00238 0.00205 -0.00053 -0.00114 0.00022 118 14 H 1S -0.00713 0.02215 0.00996 -0.01260 -0.00032 119 2S -0.00383 0.02883 0.00251 -0.01211 -0.00043 120 15 H 1S 0.01433 -0.00149 0.00439 -0.00934 0.00148 121 2S 0.01286 -0.01140 0.00185 -0.01853 0.00239 122 16 C 1S 0.00108 -0.00169 0.00483 0.00524 -0.00217 123 2S 0.01380 0.01260 -0.01501 -0.01806 0.00325 124 2PX -0.06881 -0.04390 0.00851 0.05918 0.00835 125 2PY 0.03172 0.03956 -0.01130 -0.02974 0.00373 126 2PZ 0.09340 0.03898 -0.01733 -0.04187 0.00582 127 3S -0.00961 -0.01345 -0.02718 -0.03146 0.00542 128 3PX -0.01393 -0.02375 0.00356 0.02816 0.00302 129 3PY 0.00117 0.02540 -0.00174 -0.00868 0.00205 130 3PZ 0.02437 0.02247 -0.00469 -0.01694 0.00314 131 4XX 0.00363 -0.00668 -0.00209 -0.00403 0.00072 132 4YY -0.00155 0.00045 0.00350 0.00122 -0.00030 133 4ZZ -0.00028 0.00567 -0.00006 0.00431 -0.00057 134 4XY -0.00384 -0.00178 -0.00226 0.00328 0.00043 135 4XZ -0.00794 -0.00103 0.00120 0.00202 0.00031 136 4YZ 0.00518 0.00284 0.00179 -0.00106 0.00007 137 17 H 1S -0.01004 -0.02695 -0.01211 0.00690 0.00852 138 2S -0.00441 -0.04469 -0.01397 -0.00203 0.00744 139 18 H 1S -0.03973 0.00861 -0.00045 0.01725 -0.00315 140 2S -0.04434 0.02827 0.00503 0.03715 -0.00459 141 19 C 1S -0.00368 0.00193 0.00126 0.00180 0.00012 142 2S 0.00582 -0.00376 -0.00123 -0.00621 -0.00003 143 2PX 0.01153 -0.00372 -0.00220 -0.01195 -0.00057 144 2PY 0.01392 -0.01392 0.00029 -0.01122 -0.00046 145 2PZ 0.00544 0.00371 -0.00570 0.00117 -0.00027 146 3S 0.00443 -0.00690 -0.00086 -0.00892 0.00036 147 3PX 0.00017 -0.00164 0.00250 -0.00283 -0.00001 148 3PY 0.00332 -0.01831 -0.00133 -0.01093 0.00026 149 3PZ -0.00744 0.00652 0.00363 0.00588 0.00012 150 4XX -0.00272 0.00165 0.00215 0.00123 0.00011 151 4YY 0.00080 -0.00111 -0.00083 -0.00030 -0.00008 152 4ZZ 0.00178 -0.00018 -0.00126 -0.00036 -0.00006 153 4XY 0.00033 0.00147 0.00048 0.00065 -0.00003 154 4XZ -0.00332 0.00067 0.00188 0.00154 0.00013 155 4YZ -0.00359 0.00202 0.00136 0.00160 0.00013 156 20 H 1S 0.01210 -0.00158 -0.00877 -0.00402 -0.00031 157 2S 0.02086 -0.00651 -0.01475 -0.00778 -0.00056 158 21 H 1S -0.01620 0.00529 0.01053 0.00921 0.00061 159 2S -0.02885 0.01286 0.01947 0.01837 0.00067 160 22 O 1S 0.00144 -0.00263 0.00207 -0.00641 0.00006 161 2S 0.00391 0.00682 -0.00695 0.01294 -0.00007 162 2PX -0.04871 0.04551 0.02807 0.03116 0.00328 163 2PY -0.02110 -0.01180 -0.00720 0.01289 0.00016 164 2PZ -0.09214 0.03822 0.05303 0.04299 0.00251 165 3S -0.02042 0.02384 -0.00112 0.02508 -0.00018 166 3PX -0.04107 0.03456 0.02404 0.02365 0.00192 167 3PY -0.00960 -0.01157 -0.00614 0.00743 -0.00012 168 3PZ -0.06531 0.03391 0.03855 0.03640 0.00158 169 4XX 0.00033 -0.00300 -0.00034 -0.00159 0.00023 170 4YY 0.00178 0.00115 0.00060 -0.00051 -0.00007 171 4ZZ 0.00200 0.00059 -0.00102 0.00014 -0.00017 172 4XY 0.00204 -0.00209 -0.00096 -0.00127 -0.00014 173 4XZ 0.00053 -0.00173 -0.00002 -0.00067 -0.00003 174 4YZ 0.00375 -0.00076 -0.00165 -0.00120 -0.00017 175 23 O 1S 0.00457 0.00208 -0.00260 0.00092 -0.00012 176 2S -0.01157 -0.00613 0.00614 -0.00468 0.00034 177 2PX -0.01283 -0.00674 0.01518 -0.00522 0.00028 178 2PY -0.00841 -0.00804 -0.00076 -0.00885 0.00028 179 2PZ -0.00224 -0.00040 0.01152 0.00888 -0.00064 180 3S -0.00786 -0.01128 0.00441 0.00203 -0.00003 181 3PX -0.00782 -0.00337 0.01145 0.00046 -0.00008 182 3PY -0.00527 -0.00637 -0.00116 -0.00584 0.00023 183 3PZ -0.00103 -0.00407 0.00956 0.00422 -0.00059 184 4XX -0.00078 0.00131 0.00004 0.00027 0.00006 185 4YY -0.00018 -0.00066 0.00002 -0.00119 0.00002 186 4ZZ 0.00069 -0.00124 -0.00035 -0.00071 -0.00001 187 4XY -0.00056 0.00016 0.00050 0.00023 -0.00001 188 4XZ -0.00010 0.00064 -0.00005 0.00038 0.00001 189 4YZ 0.00019 -0.00054 0.00017 -0.00034 0.00004 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 0.00049 -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 -0.00007 0.00001 -0.00027 -0.00049 -0.00025 47 2S 0.00036 0.00038 0.00025 0.00107 0.00040 48 2PX -0.00064 0.00194 0.00122 0.00619 0.00130 49 2PY 0.00103 -0.00083 0.00074 -0.00141 0.00016 50 2PZ -0.00063 0.00185 0.00073 0.00555 0.00105 51 3S 0.00170 0.00004 0.00048 0.00208 0.00116 52 3PX -0.00053 0.00198 0.00048 0.00506 0.00053 53 3PY 0.00098 -0.00133 0.00017 -0.00188 0.00013 54 3PZ -0.00051 0.00116 0.00049 0.00352 0.00100 55 4XX -0.00004 0.00004 -0.00002 0.00011 0.00003 56 4YY -0.00001 -0.00003 0.00003 0.00004 0.00003 57 4ZZ 0.00001 -0.00004 -0.00007 -0.00023 -0.00008 58 4XY -0.00012 0.00003 0.00009 0.00026 0.00010 59 4XZ 0.00006 -0.00003 0.00008 -0.00006 -0.00001 60 4YZ -0.00007 -0.00005 0.00009 0.00011 0.00008 61 5 H 1S -0.00119 0.00145 -0.00043 0.00289 -0.00033 62 2S -0.00045 0.00205 -0.00066 0.00206 -0.00100 63 6 H 1S -0.00020 -0.00034 -0.00021 -0.00086 -0.00012 64 2S -0.00042 -0.00109 -0.00013 -0.00196 -0.00006 65 7 C 1S 0.00161 -0.00434 -0.00115 0.00133 0.00435 66 2S -0.00337 0.00759 0.00233 -0.00236 -0.00871 67 2PX -0.00018 0.00511 -0.00459 0.01200 -0.00393 68 2PY -0.01232 0.00900 -0.00024 -0.00174 0.00304 69 2PZ 0.00173 0.00395 -0.00387 0.00221 0.00980 70 3S -0.00546 0.00806 0.00182 -0.00125 -0.00542 71 3PX -0.00019 0.00416 -0.00308 0.00835 -0.00080 72 3PY -0.00297 0.00397 0.00027 0.00080 -0.00012 73 3PZ 0.00071 0.00238 -0.00168 0.00240 0.00183 74 4XX -0.00004 -0.00013 -0.00014 0.00008 0.00041 75 4YY 0.00096 -0.00047 -0.00005 0.00026 -0.00008 76 4ZZ -0.00069 0.00016 0.00003 -0.00040 0.00031 77 4XY 0.00013 -0.00017 0.00001 -0.00009 -0.00014 78 4XZ 0.00045 -0.00046 0.00021 0.00017 -0.00007 79 4YZ -0.00038 0.00038 0.00005 -0.00030 0.00039 80 8 H 1S -0.00556 0.00659 -0.00010 -0.00402 0.00406 81 2S -0.00527 0.00408 -0.00095 -0.00382 0.00629 82 9 C 1S -0.00185 0.00103 -0.00017 -0.00043 0.00123 83 2S 0.00428 -0.00218 0.00048 0.00068 -0.00226 84 2PX -0.00018 0.00229 -0.00265 0.00707 -0.00036 85 2PY 0.00989 -0.00349 0.00132 0.00076 -0.00717 86 2PZ -0.00142 0.00131 -0.00153 0.00333 0.00061 87 3S 0.00642 -0.00234 0.00039 0.00340 -0.00410 88 3PX -0.00066 0.00170 -0.00147 0.00530 -0.00031 89 3PY 0.00506 -0.00134 0.00021 0.00078 -0.00249 90 3PZ -0.00003 -0.00003 -0.00093 0.00191 0.00173 91 4XX -0.00018 0.00002 -0.00005 -0.00005 0.00020 92 4YY -0.00003 0.00017 0.00007 -0.00008 -0.00038 93 4ZZ -0.00025 0.00009 0.00001 0.00001 0.00028 94 4XY -0.00002 0.00023 -0.00017 0.00047 -0.00009 95 4XZ 0.00012 0.00001 0.00005 0.00007 -0.00005 96 4YZ 0.00015 0.00012 -0.00015 0.00009 0.00029 97 10 H 1S -0.00253 0.00052 -0.00010 0.00007 0.00104 98 2S -0.00367 0.00154 -0.00001 0.00002 0.00036 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 0.00085 -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 0.00196 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 0.00017 -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 -0.00102 0.00149 0.00087 0.00039 -0.00054 119 2S -0.00202 0.00252 0.00114 0.00119 -0.00035 120 15 H 1S -0.00152 -0.00049 0.00075 -0.00039 -0.00062 121 2S -0.00248 -0.00056 0.00054 -0.00038 -0.00067 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 -0.01030 0.00641 128 3PX 0.00228 -0.00258 0.00160 0.00109 -0.00361 129 3PY -0.00365 0.00115 0.00156 -0.00311 -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 -0.00238 -0.00292 0.00078 -0.00297 -0.00156 138 2S -0.00166 -0.00322 0.00206 -0.00037 -0.00201 139 18 H 1S -0.00269 0.00875 0.00196 -0.00197 -0.00112 140 2S -0.00207 0.00871 0.00230 0.00141 -0.00288 141 19 C 1S 0.00016 0.00000 -0.00009 -0.00028 -0.00002 142 2S -0.00029 0.00021 0.00009 0.00103 0.00011 143 2PX 0.00007 0.00019 0.00001 0.00039 0.00014 144 2PY 0.00012 -0.00036 0.00032 -0.00031 0.00006 145 2PZ 0.00020 0.00013 -0.00026 -0.00035 -0.00013 146 3S -0.00018 0.00015 0.00023 0.00132 0.00028 147 3PX 0.00014 -0.00032 0.00005 -0.00112 0.00004 148 3PY -0.00009 -0.00034 0.00020 -0.00033 0.00009 149 3PZ 0.00009 0.00010 -0.00030 -0.00019 -0.00027 150 4XX 0.00000 -0.00001 -0.00007 -0.00008 -0.00004 151 4YY 0.00002 0.00000 0.00007 0.00004 0.00001 152 4ZZ 0.00000 -0.00003 -0.00001 -0.00008 -0.00002 153 4XY -0.00001 0.00002 0.00002 0.00005 0.00001 154 4XZ -0.00001 0.00001 0.00000 0.00002 -0.00003 155 4YZ -0.00004 0.00006 0.00000 0.00017 0.00001 156 20 H 1S -0.00002 0.00003 -0.00004 0.00001 0.00002 157 2S -0.00005 -0.00026 0.00022 -0.00094 0.00021 158 21 H 1S -0.00012 -0.00010 -0.00014 -0.00018 -0.00016 159 2S 0.00015 -0.00040 -0.00043 -0.00174 -0.00049 160 22 O 1S 0.00031 0.00003 0.00009 -0.00002 0.00011 161 2S -0.00072 -0.00014 -0.00028 0.00003 -0.00026 162 2PX -0.00077 0.00034 -0.00102 0.00068 -0.00025 163 2PY 0.00000 -0.00011 -0.00006 -0.00041 -0.00032 164 2PZ 0.00015 0.00078 -0.00019 0.00164 -0.00033 165 3S -0.00078 0.00104 -0.00071 0.00045 0.00033 166 3PX -0.00033 0.00043 -0.00084 0.00008 -0.00012 167 3PY 0.00010 -0.00035 0.00010 -0.00086 -0.00035 168 3PZ 0.00028 0.00031 -0.00031 0.00070 -0.00054 169 4XX -0.00008 -0.00007 0.00009 0.00016 0.00002 170 4YY 0.00004 -0.00002 -0.00001 0.00008 -0.00002 171 4ZZ 0.00001 -0.00003 -0.00003 -0.00015 -0.00008 172 4XY 0.00002 -0.00001 0.00002 0.00003 -0.00001 173 4XZ 0.00005 -0.00005 0.00005 -0.00011 -0.00001 174 4YZ 0.00004 -0.00006 -0.00001 -0.00017 0.00001 175 23 O 1S -0.00012 -0.00010 0.00009 0.00001 0.00003 176 2S 0.00021 0.00019 -0.00022 0.00001 0.00002 177 2PX 0.00017 -0.00013 -0.00113 -0.00181 -0.00051 178 2PY -0.00052 0.00023 -0.00053 0.00036 -0.00004 179 2PZ 0.00104 -0.00054 -0.00061 -0.00291 -0.00067 180 3S 0.00004 0.00037 -0.00019 0.00034 -0.00034 181 3PX 0.00017 -0.00021 -0.00088 -0.00170 -0.00056 182 3PY -0.00054 0.00038 -0.00043 0.00067 -0.00006 183 3PZ 0.00085 -0.00068 -0.00053 -0.00292 -0.00055 184 4XX -0.00001 0.00007 0.00002 0.00018 0.00003 185 4YY -0.00001 0.00001 -0.00003 0.00004 0.00002 186 4ZZ 0.00000 -0.00008 0.00001 -0.00017 -0.00001 187 4XY 0.00003 -0.00002 -0.00002 -0.00010 -0.00002 188 4XZ 0.00000 -0.00001 0.00003 0.00000 0.00000 189 4YZ 0.00001 0.00000 0.00000 -0.00002 -0.00001 31 32 33 34 35 31 3 C 1S 2.05493 32 2S -0.06108 0.32601 33 2PX 0.00137 0.00135 0.34894 34 2PY 0.00186 0.00372 0.01259 0.41139 35 2PZ -0.00409 0.00570 -0.03323 0.01965 0.39187 36 3S -0.19677 0.28868 -0.04141 -0.00161 0.00463 37 3PX 0.00513 -0.00814 0.20158 -0.02642 0.03981 38 3PY -0.00719 -0.00824 -0.02144 0.13270 0.01205 39 3PZ 0.00797 -0.01694 0.04362 -0.00316 0.16555 40 4XX -0.01164 -0.01268 -0.00008 0.00550 -0.00825 41 4YY -0.01845 0.00165 -0.00441 -0.02175 -0.00238 42 4ZZ -0.01376 -0.00746 0.00382 0.00996 0.00780 43 4XY -0.00144 0.00305 0.00713 -0.00232 -0.00298 44 4XZ 0.00268 -0.00572 0.00068 -0.00586 0.00628 45 4YZ -0.00106 0.00231 -0.00357 0.00095 0.01163 46 4 C 1S -0.00178 0.00203 0.01014 -0.00431 0.00361 47 2S 0.00088 -0.01175 -0.01512 0.00318 -0.00712 48 2PX -0.00337 0.00216 -0.09617 0.03273 -0.05343 49 2PY -0.00036 0.00341 0.02838 -0.01780 0.01151 50 2PZ -0.00708 0.00895 -0.08499 0.02216 -0.05579 51 3S 0.01627 -0.00059 -0.03824 0.03809 0.00096 52 3PX 0.00364 -0.00783 -0.05824 0.02307 -0.04995 53 3PY 0.00002 0.00570 0.03775 0.00623 0.02707 54 3PZ 0.00155 0.00701 -0.05985 0.01612 -0.01994 55 4XX -0.00145 0.00260 -0.00450 0.00217 -0.00488 56 4YY -0.00025 -0.00060 0.00146 -0.00225 0.00099 57 4ZZ -0.00002 -0.00077 0.00198 -0.00006 0.00252 58 4XY 0.00060 -0.00158 0.00189 0.00082 0.00154 59 4XZ -0.00108 0.00262 -0.00601 0.00199 -0.00294 60 4YZ 0.00072 -0.00176 0.00141 0.00062 0.00120 61 5 H 1S -0.00232 0.00538 -0.01953 0.00854 -0.01188 62 2S -0.00405 0.00722 -0.03566 0.01617 -0.03079 63 6 H 1S 0.00589 -0.01361 0.02038 -0.00124 0.02039 64 2S 0.00655 -0.01226 0.04792 -0.01065 0.04125 65 7 C 1S -0.00341 0.00799 -0.00013 0.01143 0.00945 66 2S 0.00805 -0.01931 -0.00049 -0.02690 -0.03038 67 2PX 0.00518 -0.01250 -0.02110 -0.00684 -0.01522 68 2PY -0.01241 0.03302 0.00143 0.03367 0.03576 69 2PZ -0.00307 0.00919 -0.00883 0.00518 0.01474 70 3S -0.00219 -0.01801 0.00518 -0.08500 0.04251 71 3PX -0.00079 -0.00485 -0.02906 0.00004 0.00316 72 3PY -0.00504 0.01555 -0.01321 0.04884 -0.01167 73 3PZ 0.00764 -0.00395 -0.01656 -0.00307 -0.04324 74 4XX -0.00014 0.00036 -0.00090 0.00028 -0.00088 75 4YY -0.00100 0.00207 -0.00238 0.00428 0.00262 76 4ZZ -0.00001 -0.00008 0.00204 -0.00059 0.00258 77 4XY 0.00018 -0.00030 -0.00905 0.00091 -0.00719 78 4XZ 0.00027 -0.00062 0.00203 -0.00086 -0.00005 79 4YZ -0.00211 0.00444 -0.00466 0.00633 0.00605 80 8 H 1S -0.00745 0.01733 0.00073 0.01536 0.03355 81 2S -0.01207 0.02472 0.00396 0.03064 0.06995 82 9 C 1S 0.01820 -0.03388 0.01248 -0.03913 -0.06921 83 2S -0.03656 0.06338 -0.02889 0.07807 0.14403 84 2PX -0.01017 0.01983 0.18251 -0.00826 0.15744 85 2PY 0.03659 -0.07634 0.00837 -0.05062 -0.15686 86 2PZ 0.07344 -0.14775 0.12424 -0.15360 -0.18249 87 3S 0.00947 0.01599 -0.01397 0.09103 0.06288 88 3PX 0.00716 -0.00750 0.12106 -0.02348 0.07217 89 3PY 0.00664 -0.01372 -0.00595 0.00958 -0.08827 90 3PZ 0.00572 -0.03329 0.06025 -0.05154 -0.01036 91 4XX 0.00197 -0.00391 0.00460 -0.00268 -0.00489 92 4YY 0.00121 -0.00333 0.00045 -0.01327 -0.00353 93 4ZZ -0.00362 0.00683 -0.00425 0.00905 -0.00331 94 4XY 0.00128 -0.00250 -0.00552 0.00056 -0.00434 95 4XZ 0.00125 -0.00243 -0.00985 -0.00317 -0.00244 96 4YZ -0.00482 0.00896 -0.00406 -0.00231 0.00890 97 10 H 1S 0.01303 -0.02811 0.00993 -0.00381 -0.04387 98 2S 0.01856 -0.03297 0.02490 0.00038 -0.09601 99 11 H 1S -0.05974 0.11313 -0.03565 -0.26354 -0.01525 100 2S -0.01318 0.02654 -0.02581 -0.24292 0.00119 101 12 H 1S -0.00248 0.00754 -0.00733 0.00905 -0.00836 102 2S -0.00361 0.01354 -0.02065 0.02463 -0.02719 103 13 C 1S 0.01244 -0.02357 -0.03606 -0.02998 0.04416 104 2S -0.02396 0.03949 0.07419 0.05503 -0.09016 105 2PX 0.04790 -0.10347 -0.10576 -0.09326 0.15607 106 2PY 0.02376 -0.04950 -0.08847 -0.03190 0.07094 107 2PZ -0.04592 0.09406 0.13903 0.08294 -0.13092 108 3S 0.00574 0.02217 0.05711 0.11781 -0.11981 109 3PX 0.00940 -0.03226 -0.05666 -0.04713 0.07739 110 3PY 0.00508 -0.00885 -0.04984 0.00329 0.03351 111 3PZ -0.00844 0.03021 0.07257 0.04278 -0.05937 112 4XX -0.00124 0.00155 -0.00791 0.00281 -0.00507 113 4YY 0.00066 -0.00218 -0.00159 -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 -0.00651 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 0.00784 -0.02317 -0.02370 -0.00467 0.01467 119 2S 0.01198 -0.02844 -0.06285 -0.00793 0.01758 120 15 H 1S 0.00836 -0.01923 -0.00781 -0.00217 0.03479 121 2S 0.01324 -0.02578 0.00587 -0.01066 0.08286 122 16 C 1S -0.00188 0.00452 0.00258 0.00948 -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 0.03534 -0.01527 126 2PZ 0.00332 -0.00979 -0.00894 -0.00623 0.01169 127 3S -0.00249 -0.01275 0.02499 -0.08000 0.03943 128 3PX 0.00056 0.00525 0.01173 0.00077 -0.01384 129 3PY -0.00694 0.02183 0.01113 0.05358 -0.01822 130 3PZ -0.00008 -0.00677 -0.00007 -0.00805 0.01469 131 4XX 0.00016 -0.00042 0.00365 -0.00128 0.00196 132 4YY -0.00049 0.00082 -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 -0.00280 0.00362 137 17 H 1S -0.00198 0.00839 0.02437 0.00437 -0.00381 138 2S -0.00264 0.00790 0.03232 0.01229 -0.00475 139 18 H 1S -0.00412 0.01082 0.00465 0.01090 -0.01587 140 2S -0.00541 0.01200 0.00031 0.02099 -0.02861 141 19 C 1S 0.00027 0.00024 0.00298 -0.00030 0.00114 142 2S -0.00037 -0.00033 -0.00788 0.00138 -0.00187 143 2PX -0.00136 0.00248 -0.01145 0.00154 -0.00334 144 2PY 0.00231 -0.00450 0.02132 -0.00325 0.00769 145 2PZ -0.00019 0.00111 0.00274 -0.00073 0.00114 146 3S -0.00011 -0.00143 -0.01460 0.00083 -0.00543 147 3PX -0.00091 0.00222 -0.00299 0.00133 -0.00394 148 3PY 0.00177 -0.00297 0.02402 -0.00634 0.01164 149 3PZ 0.00031 -0.00114 0.01039 -0.00087 0.00566 150 4XX 0.00038 -0.00037 0.00278 -0.00051 0.00110 151 4YY -0.00008 0.00011 -0.00156 0.00022 -0.00039 152 4ZZ -0.00012 0.00031 -0.00053 0.00017 -0.00010 153 4XY -0.00018 0.00052 -0.00176 0.00062 -0.00084 154 4XZ 0.00032 -0.00043 0.00163 -0.00015 0.00077 155 4YZ -0.00046 0.00087 -0.00279 0.00053 -0.00119 156 20 H 1S -0.00090 0.00132 -0.00532 0.00104 -0.00240 157 2S -0.00194 0.00386 -0.01248 0.00334 -0.00851 158 21 H 1S 0.00153 -0.00249 0.01279 -0.00197 0.00486 159 2S 0.00193 -0.00161 0.02779 -0.00339 0.00985 160 22 O 1S 0.00002 -0.00145 0.00291 -0.00133 0.00101 161 2S -0.00038 0.00284 -0.00860 0.00304 -0.00527 162 2PX -0.00122 0.00718 -0.00223 0.00519 -0.00202 163 2PY 0.00050 -0.00170 0.00768 -0.00657 0.00397 164 2PZ -0.00102 0.00620 0.00800 -0.00389 0.00417 165 3S 0.00101 0.00704 -0.01489 0.00944 0.00560 166 3PX -0.00035 0.00720 0.00156 0.00442 0.00312 167 3PY 0.00002 -0.00141 0.00583 -0.00675 0.00124 168 3PZ -0.00184 0.00706 0.00302 -0.00182 -0.00072 169 4XX 0.00036 -0.00081 0.00128 -0.00060 0.00032 170 4YY -0.00018 -0.00013 -0.00076 -0.00003 -0.00104 171 4ZZ -0.00033 0.00024 -0.00126 0.00029 -0.00124 172 4XY -0.00006 -0.00026 -0.00034 0.00010 -0.00031 173 4XZ 0.00003 -0.00020 0.00061 -0.00015 0.00021 174 4YZ 0.00003 -0.00005 0.00071 -0.00019 0.00044 175 23 O 1S -0.00086 0.00337 -0.01007 0.00120 -0.00238 176 2S 0.00268 -0.00668 0.02195 -0.00203 0.00742 177 2PX 0.00889 -0.01756 0.06628 -0.01290 0.02472 178 2PY -0.00038 -0.00094 0.00084 -0.00424 0.00145 179 2PZ 0.00866 -0.01316 0.06210 -0.01558 0.02921 180 3S 0.00061 -0.01745 0.05590 -0.00873 0.00522 181 3PX 0.00484 -0.01409 0.05226 -0.01129 0.01698 182 3PY 0.00011 -0.00345 0.00650 -0.00474 0.00071 183 3PZ 0.00749 -0.00983 0.05299 -0.01507 0.02888 184 4XX -0.00003 0.00044 -0.00442 0.00134 -0.00168 185 4YY 0.00025 0.00059 0.00045 -0.00067 0.00094 186 4ZZ 0.00030 0.00092 0.00040 0.00036 0.00115 187 4XY 0.00038 -0.00095 0.00295 -0.00044 0.00067 188 4XZ -0.00027 0.00084 -0.00236 0.00032 -0.00077 189 4YZ 0.00036 -0.00061 0.00133 0.00013 0.00079 36 37 38 39 40 36 3S 0.29351 37 3PX -0.03134 0.13460 38 3PY 0.00441 -0.02085 0.05434 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 -0.00166 0.00000 -0.00012 44 4XZ -0.00466 0.00247 -0.00207 0.00273 -0.00009 45 4YZ 0.00248 -0.00016 0.00083 0.00367 -0.00033 46 4 C 1S 0.00643 -0.00003 -0.00140 0.00539 -0.00117 47 2S -0.00116 -0.00216 0.00541 -0.00889 0.00202 48 2PX -0.00328 -0.06340 0.00957 -0.04566 0.00413 49 2PY 0.00309 0.01665 0.00034 0.02344 -0.00259 50 2PZ 0.03656 -0.06052 0.02168 -0.04284 0.00356 51 3S 0.01384 -0.01594 0.01741 -0.01386 0.00247 52 3PX -0.00397 -0.04197 0.00784 -0.03718 0.00353 53 3PY 0.00071 0.02790 -0.00033 0.02218 -0.00196 54 3PZ 0.01977 -0.03872 0.01251 -0.02313 0.00187 55 4XX 0.00638 -0.00377 0.00275 -0.00391 -0.00016 56 4YY -0.00161 0.00109 -0.00074 0.00119 -0.00007 57 4ZZ -0.00388 0.00146 -0.00224 0.00186 0.00014 58 4XY 0.00038 0.00156 0.00189 0.00098 0.00005 59 4XZ 0.00234 -0.00458 0.00115 -0.00211 -0.00007 60 4YZ -0.00168 0.00232 0.00026 -0.00022 0.00008 61 5 H 1S 0.00796 -0.02138 -0.00249 -0.01045 0.00033 62 2S 0.00730 -0.03645 -0.00298 -0.02163 0.00129 63 6 H 1S -0.02747 0.02254 -0.01068 0.00693 0.00073 64 2S -0.03274 0.04294 -0.01625 0.02356 -0.00068 65 7 C 1S 0.00706 -0.00155 0.00343 0.00614 0.00018 66 2S -0.01922 0.00072 -0.00954 -0.01691 -0.00032 67 2PX -0.03005 -0.03302 -0.01631 -0.02829 0.00004 68 2PY 0.02490 -0.01268 -0.00509 0.02793 0.00146 69 2PZ 0.04788 -0.01350 0.00176 0.01867 0.00054 70 3S -0.00698 0.02004 -0.02323 0.02045 -0.00182 71 3PX -0.00546 -0.02961 -0.00540 -0.01333 0.00031 72 3PY 0.01195 -0.02143 0.00733 -0.00761 0.00178 73 3PZ 0.00648 -0.02114 -0.00345 -0.02031 0.00101 74 4XX 0.00071 -0.00118 -0.00002 -0.00014 0.00010 75 4YY 0.00177 -0.00133 0.00120 -0.00025 -0.00014 76 4ZZ 0.00061 0.00192 0.00061 0.00243 0.00001 77 4XY -0.00034 -0.00702 0.00063 -0.00475 0.00025 78 4XZ -0.00094 0.00233 -0.00008 -0.00025 -0.00002 79 4YZ 0.00699 -0.00236 0.00322 0.00245 -0.00016 80 8 H 1S 0.03976 0.00069 0.00618 0.02891 -0.00008 81 2S 0.04600 0.00681 0.01434 0.04556 -0.00094 82 9 C 1S -0.01204 -0.00123 -0.01122 -0.01450 0.00275 83 2S 0.03990 0.00105 0.02912 0.03846 -0.00570 84 2PX 0.00235 0.13405 -0.01793 0.08769 -0.00647 85 2PY -0.05277 -0.00030 -0.00609 -0.07189 0.00276 86 2PZ -0.16228 0.05751 -0.06276 -0.04943 0.00709 87 3S -0.02057 -0.00535 0.01666 0.00407 -0.00163 88 3PX -0.01947 0.08768 -0.01807 0.04372 -0.00328 89 3PY -0.00712 -0.01719 0.00191 -0.04172 0.00219 90 3PZ -0.03123 0.03953 -0.01564 0.00712 0.00056 91 4XX -0.00338 0.00206 -0.00127 -0.00047 0.00031 92 4YY -0.00245 0.00142 -0.00390 -0.00120 -0.00012 93 4ZZ 0.00651 -0.00442 0.00289 -0.00262 0.00007 94 4XY -0.00289 -0.00489 -0.00013 -0.00337 0.00022 95 4XZ 0.00010 -0.00561 0.00002 -0.00237 0.00014 96 4YZ 0.01073 -0.00132 -0.00060 0.00332 -0.00052 97 10 H 1S -0.05137 -0.00537 -0.00706 -0.01815 0.00274 98 2S -0.05570 -0.00627 -0.00967 -0.03605 0.00426 99 11 H 1S 0.11156 -0.00247 -0.08502 -0.01081 -0.00811 100 2S 0.03260 0.00816 -0.07297 0.00332 -0.00547 101 12 H 1S 0.00683 -0.00886 -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 0.01379 0.01259 0.01502 -0.01805 0.00325 105 2PX -0.06879 -0.04388 -0.00853 0.05916 0.00835 106 2PY -0.03177 -0.03959 -0.01133 0.02976 -0.00373 107 2PZ 0.09340 0.03896 0.01735 -0.04187 0.00581 108 3S -0.00960 -0.01347 0.02719 -0.03146 0.00542 109 3PX -0.01393 -0.02373 -0.00358 0.02816 0.00303 110 3PY -0.00118 -0.02542 -0.00175 0.00869 -0.00205 111 3PZ 0.02438 0.02246 0.00471 -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 -0.01004 -0.02696 0.01210 0.00690 0.00852 119 2S -0.00441 -0.04470 0.01396 -0.00202 0.00744 120 15 H 1S -0.03973 0.00862 0.00045 0.01726 -0.00315 121 2S -0.04433 0.02829 -0.00503 0.03715 -0.00459 122 16 C 1S 0.00064 0.00005 0.00297 -0.00497 0.00045 123 2S -0.00690 -0.00391 -0.00873 0.00965 -0.00095 124 2PX -0.01495 0.01466 -0.02169 -0.02705 0.00047 125 2PY 0.02631 0.01499 0.01261 -0.01784 0.00244 126 2PZ -0.01130 -0.00689 0.01255 0.01019 -0.00109 127 3S -0.00945 0.02907 -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 0.00303 0.01048 -0.00061 131 4XX -0.00068 0.00402 0.00000 0.00059 -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 0.00168 -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 -0.00715 0.02215 -0.00996 -0.01260 -0.00032 138 2S -0.00385 0.02882 -0.00251 -0.01210 -0.00043 139 18 H 1S 0.01434 -0.00147 -0.00439 -0.00935 0.00148 140 2S 0.01288 -0.01138 -0.00184 -0.01853 0.00239 141 19 C 1S -0.00367 0.00193 -0.00126 0.00180 0.00012 142 2S 0.00581 -0.00377 0.00123 -0.00621 -0.00003 143 2PX 0.01152 -0.00373 0.00221 -0.01195 -0.00057 144 2PY -0.01391 0.01392 0.00028 0.01121 0.00046 145 2PZ 0.00543 0.00371 0.00570 0.00117 -0.00027 146 3S 0.00443 -0.00692 0.00087 -0.00892 0.00036 147 3PX 0.00017 -0.00163 -0.00249 -0.00282 -0.00001 148 3PY -0.00331 0.01831 -0.00133 0.01093 -0.00026 149 3PZ -0.00743 0.00652 -0.00362 0.00588 0.00012 150 4XX -0.00272 0.00166 -0.00214 0.00123 0.00011 151 4YY 0.00080 -0.00111 0.00083 -0.00030 -0.00008 152 4ZZ 0.00178 -0.00019 0.00126 -0.00036 -0.00006 153 4XY -0.00033 -0.00147 0.00048 -0.00065 0.00003 154 4XZ -0.00332 0.00067 -0.00188 0.00154 0.00013 155 4YZ 0.00359 -0.00202 0.00136 -0.00160 -0.00013 156 20 H 1S 0.01209 -0.00159 0.00876 -0.00402 -0.00031 157 2S 0.02083 -0.00651 0.01474 -0.00777 -0.00056 158 21 H 1S -0.01619 0.00530 -0.01053 0.00920 0.00061 159 2S -0.02882 0.01288 -0.01947 0.01837 0.00067 160 22 O 1S 0.00457 0.00208 0.00260 0.00092 -0.00012 161 2S -0.01157 -0.00613 -0.00614 -0.00469 0.00034 162 2PX -0.01280 -0.00675 -0.01516 -0.00523 0.00028 163 2PY 0.00840 0.00805 -0.00076 0.00885 -0.00028 164 2PZ -0.00221 -0.00039 -0.01151 0.00888 -0.00064 165 3S -0.00785 -0.01129 -0.00441 0.00202 -0.00003 166 3PX -0.00780 -0.00337 -0.01143 0.00045 -0.00008 167 3PY 0.00526 0.00638 -0.00116 0.00584 -0.00023 168 3PZ -0.00102 -0.00407 -0.00955 0.00421 -0.00059 169 4XX -0.00078 0.00131 -0.00004 0.00027 0.00006 170 4YY -0.00018 -0.00066 -0.00002 -0.00119 0.00002 171 4ZZ 0.00069 -0.00124 0.00035 -0.00071 -0.00001 172 4XY 0.00056 -0.00016 0.00050 -0.00023 0.00001 173 4XZ -0.00010 0.00064 0.00005 0.00038 0.00001 174 4YZ -0.00019 0.00054 0.00017 0.00034 -0.00004 175 23 O 1S 0.00144 -0.00263 -0.00207 -0.00641 0.00006 176 2S 0.00391 0.00682 0.00694 0.01294 -0.00008 177 2PX -0.04866 0.04552 -0.02804 0.03115 0.00327 178 2PY 0.02110 0.01179 -0.00717 -0.01289 -0.00016 179 2PZ -0.09208 0.03827 -0.05302 0.04297 0.00250 180 3S -0.02041 0.02385 0.00110 0.02507 -0.00019 181 3PX -0.04103 0.03457 -0.02403 0.02364 0.00191 182 3PY 0.00961 0.01156 -0.00612 -0.00743 0.00012 183 3PZ -0.06527 0.03395 -0.03854 0.03638 0.00158 184 4XX 0.00033 -0.00300 0.00034 -0.00159 0.00023 185 4YY 0.00178 0.00115 -0.00060 -0.00051 -0.00007 186 4ZZ 0.00200 0.00059 0.00102 0.00014 -0.00017 187 4XY -0.00204 0.00209 -0.00096 0.00127 0.00014 188 4XZ 0.00053 -0.00173 0.00002 -0.00067 -0.00003 189 4YZ -0.00375 0.00076 -0.00165 0.00120 0.00017 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 0.00008 -0.00041 0.00011 -0.00101 0.00033 47 2S -0.00132 0.00005 -0.00072 0.00281 -0.00075 48 2PX -0.00200 0.00061 -0.00214 0.00601 -0.00200 49 2PY 0.00199 -0.00069 -0.00057 -0.00293 -0.00008 50 2PZ -0.00090 -0.00119 -0.00182 0.00182 -0.00168 51 3S -0.00286 0.00019 -0.00121 0.00360 -0.00034 52 3PX -0.00204 0.00070 -0.00115 0.00414 -0.00204 53 3PY -0.00003 0.00085 0.00008 -0.00154 0.00065 54 3PZ -0.00072 -0.00039 -0.00128 0.00210 -0.00043 55 4XX 0.00001 -0.00010 0.00002 -0.00029 -0.00009 56 4YY 0.00015 0.00002 0.00001 0.00009 0.00000 57 4ZZ -0.00003 0.00004 0.00003 -0.00001 0.00010 58 4XY -0.00011 0.00014 -0.00001 0.00024 -0.00002 59 4XZ 0.00007 -0.00016 -0.00011 -0.00027 -0.00001 60 4YZ -0.00014 0.00021 -0.00003 0.00044 -0.00005 61 5 H 1S -0.00020 -0.00034 0.00021 -0.00086 0.00012 62 2S -0.00042 -0.00109 0.00013 -0.00197 0.00006 63 6 H 1S -0.00118 0.00145 0.00043 0.00289 0.00033 64 2S -0.00045 0.00205 0.00066 0.00206 0.00099 65 7 C 1S -0.00185 0.00103 0.00017 -0.00042 -0.00123 66 2S 0.00428 -0.00218 -0.00048 0.00068 0.00226 67 2PX -0.00018 0.00229 0.00264 0.00707 0.00037 68 2PY -0.00989 0.00349 0.00132 -0.00076 -0.00717 69 2PZ -0.00142 0.00131 0.00153 0.00333 -0.00061 70 3S 0.00641 -0.00234 -0.00040 0.00340 0.00410 71 3PX -0.00066 0.00169 0.00147 0.00530 0.00031 72 3PY -0.00506 0.00134 0.00022 -0.00078 -0.00249 73 3PZ -0.00003 -0.00003 0.00093 0.00191 -0.00173 74 4XX -0.00018 0.00002 0.00005 -0.00005 -0.00020 75 4YY -0.00003 0.00017 -0.00007 -0.00008 0.00038 76 4ZZ -0.00025 0.00009 -0.00001 0.00001 -0.00028 77 4XY 0.00002 -0.00023 -0.00017 -0.00047 -0.00009 78 4XZ 0.00012 0.00001 -0.00005 0.00007 0.00005 79 4YZ -0.00015 -0.00012 -0.00015 -0.00009 0.00029 80 8 H 1S -0.00252 0.00052 0.00010 0.00007 -0.00104 81 2S -0.00366 0.00154 0.00001 0.00003 -0.00036 82 9 C 1S 0.00162 -0.00434 0.00115 0.00133 -0.00435 83 2S -0.00337 0.00759 -0.00233 -0.00236 0.00871 84 2PX -0.00018 0.00511 0.00459 0.01200 0.00393 85 2PY 0.01232 -0.00900 -0.00025 0.00174 0.00305 86 2PZ 0.00174 0.00395 0.00387 0.00221 -0.00980 87 3S -0.00546 0.00806 -0.00182 -0.00125 0.00542 88 3PX -0.00019 0.00416 0.00308 0.00835 0.00080 89 3PY 0.00297 -0.00397 0.00027 -0.00080 -0.00011 90 3PZ 0.00071 0.00238 0.00168 0.00240 -0.00183 91 4XX -0.00004 -0.00013 0.00014 0.00008 -0.00041 92 4YY 0.00096 -0.00047 0.00005 0.00026 0.00008 93 4ZZ -0.00069 0.00016 -0.00002 -0.00040 -0.00031 94 4XY -0.00013 0.00017 0.00001 0.00009 -0.00014 95 4XZ 0.00045 -0.00046 -0.00021 0.00017 0.00007 96 4YZ 0.00038 -0.00038 0.00005 0.00030 0.00039 97 10 H 1S -0.00556 0.00658 0.00010 -0.00402 -0.00406 98 2S -0.00527 0.00407 0.00095 -0.00382 -0.00629 99 11 H 1S 0.01662 -0.01016 0.00236 0.00185 0.00063 100 2S 0.01575 -0.00812 0.00162 0.00344 0.00083 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 0.00343 0.00566 -0.00255 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 0.00085 -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 -0.00239 -0.00292 -0.00078 -0.00298 0.00156 119 2S -0.00166 -0.00322 -0.00205 -0.00037 0.00201 120 15 H 1S -0.00269 0.00875 -0.00196 -0.00197 0.00112 121 2S -0.00207 0.00871 -0.00230 0.00141 0.00287 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 0.00002 -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 -0.00102 0.00150 -0.00086 0.00039 0.00054 138 2S -0.00202 0.00252 -0.00114 0.00120 0.00035 139 18 H 1S -0.00152 -0.00049 -0.00075 -0.00039 0.00062 140 2S -0.00248 -0.00056 -0.00054 -0.00038 0.00067 141 19 C 1S 0.00016 0.00000 0.00009 -0.00028 0.00002 142 2S -0.00029 0.00021 -0.00009 0.00103 -0.00011 143 2PX 0.00007 0.00019 -0.00001 0.00039 -0.00014 144 2PY -0.00011 0.00036 0.00032 0.00031 0.00006 145 2PZ 0.00020 0.00013 0.00026 -0.00035 0.00013 146 3S -0.00018 0.00015 -0.00023 0.00132 -0.00028 147 3PX 0.00014 -0.00032 -0.00005 -0.00112 -0.00004 148 3PY 0.00009 0.00034 0.00020 0.00033 0.00009 149 3PZ 0.00009 0.00010 0.00030 -0.00018 0.00027 150 4XX 0.00000 -0.00001 0.00007 -0.00008 0.00004 151 4YY 0.00002 0.00000 -0.00007 0.00004 -0.00001 152 4ZZ 0.00000 -0.00003 0.00001 -0.00008 0.00002 153 4XY 0.00001 -0.00002 0.00002 -0.00005 0.00001 154 4XZ -0.00001 0.00001 0.00000 0.00002 0.00003 155 4YZ 0.00004 -0.00006 0.00000 -0.00017 0.00001 156 20 H 1S -0.00002 0.00003 0.00004 0.00001 -0.00002 157 2S -0.00005 -0.00026 -0.00022 -0.00094 -0.00021 158 21 H 1S -0.00012 -0.00010 0.00014 -0.00018 0.00016 159 2S 0.00015 -0.00040 0.00043 -0.00174 0.00049 160 22 O 1S -0.00012 -0.00010 -0.00009 0.00001 -0.00003 161 2S 0.00021 0.00019 0.00022 0.00001 -0.00002 162 2PX 0.00017 -0.00013 0.00113 -0.00181 0.00051 163 2PY 0.00052 -0.00023 -0.00053 -0.00036 -0.00004 164 2PZ 0.00104 -0.00053 0.00061 -0.00291 0.00067 165 3S 0.00004 0.00037 0.00019 0.00034 0.00034 166 3PX 0.00017 -0.00021 0.00088 -0.00170 0.00055 167 3PY 0.00054 -0.00038 -0.00043 -0.00067 -0.00006 168 3PZ 0.00085 -0.00068 0.00053 -0.00291 0.00055 169 4XX -0.00001 0.00007 -0.00002 0.00018 -0.00003 170 4YY -0.00001 0.00001 0.00003 0.00004 -0.00002 171 4ZZ 0.00000 -0.00008 -0.00001 -0.00017 0.00001 172 4XY -0.00003 0.00002 -0.00002 0.00010 -0.00002 173 4XZ 0.00000 -0.00001 -0.00003 0.00000 0.00000 174 4YZ -0.00001 0.00000 0.00000 0.00002 -0.00001 175 23 O 1S 0.00031 0.00003 -0.00009 -0.00002 -0.00011 176 2S -0.00072 -0.00014 0.00028 0.00003 0.00026 177 2PX -0.00077 0.00034 0.00102 0.00068 0.00025 178 2PY 0.00000 0.00011 -0.00006 0.00041 -0.00032 179 2PZ 0.00015 0.00078 0.00019 0.00165 0.00033 180 3S -0.00078 0.00104 0.00071 0.00046 -0.00033 181 3PX -0.00033 0.00043 0.00084 0.00008 0.00012 182 3PY -0.00010 0.00035 0.00010 0.00086 -0.00035 183 3PZ 0.00028 0.00031 0.00031 0.00070 0.00054 184 4XX -0.00008 -0.00007 -0.00009 0.00016 -0.00002 185 4YY 0.00004 -0.00002 0.00001 0.00008 0.00002 186 4ZZ 0.00001 -0.00003 0.00003 -0.00015 0.00008 187 4XY -0.00002 0.00001 0.00002 -0.00003 -0.00001 188 4XZ 0.00005 -0.00005 -0.00005 -0.00011 0.00001 189 4YZ -0.00004 0.00006 -0.00001 0.00017 0.00001 46 47 48 49 50 46 4 C 1S 2.05261 47 2S -0.06335 0.33257 48 2PX -0.01176 0.01998 0.35371 49 2PY -0.00635 0.01501 -0.03631 0.42805 50 2PZ 0.01404 -0.02170 0.01905 0.02886 0.37250 51 3S -0.17197 0.27272 0.08758 -0.01080 -0.02661 52 3PX -0.02120 0.04292 0.18176 -0.03495 0.08695 53 3PY -0.00657 0.00325 -0.04957 0.11867 -0.01997 54 3PZ 0.00675 -0.02186 0.07208 -0.00936 0.15202 55 4XX -0.01239 -0.01159 -0.01053 -0.00768 0.01098 56 4YY -0.01714 -0.00125 0.00616 0.01253 -0.00529 57 4ZZ -0.01510 -0.00556 0.00141 -0.01278 -0.00455 58 4XY 0.00069 -0.00120 -0.00172 -0.00375 0.01206 59 4XZ 0.00382 -0.00899 0.00965 0.01029 -0.00675 60 4YZ -0.00389 0.00798 0.01323 -0.00743 -0.00864 61 5 H 1S 0.01685 -0.03778 -0.01256 -0.04264 -0.00219 62 2S 0.02110 -0.04291 -0.02475 -0.07153 0.00606 63 6 H 1S -0.06712 0.13219 0.07498 -0.16956 -0.18398 64 2S -0.01673 0.03914 0.03836 -0.14223 -0.16122 65 7 C 1S -0.00081 0.00108 0.00283 0.00030 0.00256 66 2S 0.00203 -0.00181 -0.00628 -0.00018 -0.00486 67 2PX -0.00961 0.02494 0.07963 -0.00870 0.07393 68 2PY -0.00215 0.00412 0.01587 -0.00476 0.01330 69 2PZ -0.00592 0.01178 0.04182 -0.00048 0.03685 70 3S 0.00055 0.00014 -0.01600 -0.01388 -0.01086 71 3PX -0.00684 0.01758 0.06941 -0.01268 0.06699 72 3PY 0.00000 0.00211 0.02337 -0.00348 0.02406 73 3PZ -0.00510 0.00932 0.04611 -0.00076 0.03745 74 4XX -0.00014 0.00020 0.00029 0.00023 0.00057 75 4YY -0.00010 0.00011 -0.00035 0.00051 -0.00016 76 4ZZ 0.00004 -0.00016 0.00074 -0.00118 0.00058 77 4XY 0.00000 -0.00028 -0.00042 0.00071 0.00046 78 4XZ -0.00007 0.00010 0.00113 -0.00026 0.00087 79 4YZ -0.00005 -0.00032 0.00001 0.00007 0.00003 80 8 H 1S 0.00002 -0.00081 0.00140 -0.00105 -0.00024 81 2S -0.00006 -0.00124 -0.00782 -0.00046 -0.00694 82 9 C 1S -0.00147 0.00106 0.00434 -0.00049 0.00469 83 2S 0.00123 -0.00454 -0.01454 0.00143 -0.01529 84 2PX -0.00411 0.01445 0.01847 -0.00664 0.00157 85 2PY 0.00076 -0.00061 -0.00451 0.00325 -0.00047 86 2PZ -0.00341 0.01439 0.02131 -0.00218 0.01565 87 3S 0.00180 -0.00136 0.02215 -0.01123 0.00471 88 3PX -0.00602 0.01485 0.02982 -0.01357 0.01379 89 3PY 0.00355 -0.00374 0.00268 0.00680 0.00870 90 3PZ -0.00326 0.01037 0.00666 -0.00130 0.01234 91 4XX -0.00073 0.00068 -0.00075 -0.00005 -0.00027 92 4YY -0.00019 -0.00014 -0.00203 0.00055 -0.00171 93 4ZZ -0.00079 0.00054 0.00379 -0.00138 0.00331 94 4XY -0.00064 0.00110 0.00483 -0.00092 0.00453 95 4XZ -0.00042 0.00088 0.00371 -0.00057 0.00410 96 4YZ -0.00008 0.00014 0.00084 -0.00005 0.00075 97 10 H 1S -0.00020 0.00178 0.00448 -0.00132 0.00415 98 2S -0.00032 0.00115 0.01194 -0.00115 0.00746 99 11 H 1S 0.00351 -0.00613 -0.01582 0.01298 -0.00548 100 2S 0.00299 -0.00426 -0.02176 0.01746 -0.01239 101 12 H 1S -0.00158 0.00237 -0.00430 0.00874 -0.00434 102 2S -0.00291 0.00462 0.00196 0.01591 0.00488 103 13 C 1S -0.00252 0.00480 0.00742 -0.00329 0.00118 104 2S 0.00388 -0.00790 -0.02077 0.00691 -0.00214 105 2PX -0.00833 0.01838 0.02874 -0.01257 0.00752 106 2PY -0.00134 0.00289 0.00193 -0.00483 -0.00437 107 2PZ -0.00374 0.00643 0.00451 -0.00858 -0.00897 108 3S 0.01271 -0.02730 -0.02700 0.02356 -0.01479 109 3PX -0.00698 0.01247 0.00065 -0.00632 0.00748 110 3PY -0.00303 0.00508 0.01966 -0.00940 0.00328 111 3PZ -0.00322 0.00394 0.00523 -0.00968 -0.01191 112 4XX -0.00136 0.00219 0.00744 -0.00215 0.00482 113 4YY 0.00003 -0.00022 -0.00284 0.00071 -0.00169 114 4ZZ 0.00050 -0.00107 -0.00457 0.00135 -0.00251 115 4XY 0.00038 -0.00071 -0.00066 0.00040 -0.00003 116 4XZ -0.00042 0.00107 0.00080 -0.00036 -0.00008 117 4YZ 0.00007 -0.00035 0.00036 -0.00022 0.00084 118 14 H 1S -0.00569 0.01142 0.02669 -0.00982 0.01420 119 2S -0.00773 0.01691 0.06151 -0.01884 0.03321 120 15 H 1S 0.00527 -0.00989 -0.02034 0.00878 -0.00529 121 2S 0.00154 -0.00350 -0.01468 0.00001 -0.01675 122 16 C 1S -0.00111 0.00181 0.00869 -0.00054 0.00636 123 2S 0.00217 -0.00414 -0.01776 0.00136 -0.01399 124 2PX -0.00249 0.00432 0.02088 0.00079 0.01474 125 2PY -0.00146 0.00201 0.00592 0.00077 0.00442 126 2PZ 0.00247 -0.00326 -0.01050 -0.00034 -0.01052 127 3S 0.00506 -0.00646 -0.06641 0.01066 -0.04809 128 3PX -0.00016 -0.00019 0.00534 0.00062 -0.00110 129 3PY -0.00059 -0.00053 -0.00025 0.00522 -0.00525 130 3PZ 0.00228 -0.00321 -0.01257 -0.00323 -0.01130 131 4XX -0.00015 0.00025 0.00239 -0.00105 0.00074 132 4YY 0.00001 -0.00008 -0.00133 0.00075 -0.00048 133 4ZZ -0.00016 0.00035 -0.00044 0.00031 -0.00004 134 4XY -0.00002 -0.00012 0.00015 0.00039 0.00053 135 4XZ -0.00023 0.00039 0.00156 0.00014 0.00103 136 4YZ 0.00005 -0.00009 -0.00041 0.00071 -0.00021 137 17 H 1S -0.00017 -0.00011 0.00824 -0.00090 0.00462 138 2S -0.00101 0.00165 0.02949 -0.00628 0.02402 139 18 H 1S -0.00089 0.00093 -0.00030 -0.00055 0.00171 140 2S -0.00225 0.00354 0.01051 -0.00519 0.00986 141 19 C 1S -0.00314 0.00638 -0.01152 0.00990 0.00088 142 2S 0.00673 -0.01754 0.03150 -0.03286 0.00092 143 2PX 0.01268 -0.03068 0.02353 -0.02099 -0.02324 144 2PY -0.00315 0.00785 -0.03052 -0.02359 0.03727 145 2PZ -0.00739 0.01915 -0.02701 0.00822 -0.00102 146 3S 0.01015 -0.01295 0.04935 -0.04941 -0.00081 147 3PX 0.01056 -0.01965 -0.00272 -0.01597 -0.03444 148 3PY -0.00295 0.00740 -0.03169 -0.00310 0.02777 149 3PZ -0.00561 0.00943 -0.01389 0.00429 -0.00634 150 4XX -0.00080 0.00210 -0.00733 -0.00190 0.00471 151 4YY 0.00216 -0.00472 0.00926 0.00494 -0.00647 152 4ZZ -0.00173 0.00371 -0.00745 -0.00112 0.00216 153 4XY 0.00068 -0.00166 0.00086 -0.00201 -0.00227 154 4XZ 0.00080 -0.00197 0.00588 -0.00055 -0.00268 155 4YZ -0.00033 0.00055 -0.00624 0.00076 -0.00037 156 20 H 1S -0.00640 0.01540 -0.02376 -0.00702 0.01455 157 2S -0.00610 0.01493 -0.04140 0.00541 0.01429 158 21 H 1S -0.00128 0.00252 -0.00528 -0.00494 0.00591 159 2S 0.00094 -0.00186 -0.03559 0.00678 -0.02526 160 22 O 1S -0.00167 0.00506 -0.00607 0.00187 0.00720 161 2S 0.00707 -0.01595 0.01455 -0.01745 -0.01527 162 2PX 0.00948 -0.02370 -0.05406 -0.04109 -0.03138 163 2PY -0.02371 0.05641 -0.02195 0.05731 0.01760 164 2PZ 0.00043 -0.00376 -0.05069 0.04294 -0.05475 165 3S -0.00448 -0.00279 0.04409 0.02610 -0.04176 166 3PX 0.00713 -0.01771 -0.04782 -0.02585 -0.03641 167 3PY -0.01439 0.03755 -0.02403 0.04144 0.00844 168 3PZ 0.00259 -0.00727 -0.05535 0.03222 -0.04925 169 4XX 0.00035 -0.00011 0.00296 -0.00359 0.00422 170 4YY 0.00145 -0.00240 0.00041 -0.00269 0.00110 171 4ZZ 0.00100 -0.00105 -0.00402 -0.00273 -0.00165 172 4XY 0.00095 -0.00216 0.00302 -0.00611 0.00029 173 4XZ 0.00014 -0.00039 0.00122 -0.00119 -0.00038 174 4YZ -0.00075 0.00153 -0.00079 0.00423 -0.00014 175 23 O 1S 0.00575 -0.00817 0.02660 0.00953 -0.02436 176 2S -0.01014 0.01260 -0.06257 -0.03256 0.05495 177 2PX -0.05526 0.11975 -0.16220 -0.10596 0.18093 178 2PY -0.02650 0.05514 -0.08202 -0.03447 0.07954 179 2PZ 0.03853 -0.07484 0.18836 0.07733 -0.08633 180 3S 0.00858 -0.01457 -0.03694 0.02899 0.05865 181 3PX -0.02443 0.05740 -0.09466 -0.05563 0.08461 182 3PY -0.02159 0.04412 -0.05066 -0.03050 0.06484 183 3PZ 0.01944 -0.03656 0.09279 0.04358 -0.06401 184 4XX -0.00264 0.00397 0.00732 -0.00643 0.00497 185 4YY -0.00114 0.00121 -0.00361 -0.00068 0.00434 186 4ZZ -0.00133 0.00154 -0.00646 -0.00547 -0.00851 187 4XY -0.00424 0.00849 -0.00830 0.00376 0.00942 188 4XZ 0.00528 -0.00877 0.00426 0.00366 -0.00103 189 4YZ 0.00346 -0.00613 0.01220 -0.00314 -0.00307 51 52 53 54 55 51 3S 0.29970 52 3PX 0.06707 0.12473 53 3PY 0.00400 -0.03311 0.05431 54 3PZ 0.00050 0.06146 -0.02263 0.08173 55 4XX -0.00903 -0.00247 -0.00219 0.00351 0.00257 56 4YY -0.00021 -0.00008 0.00157 -0.00049 -0.00066 57 4ZZ -0.00500 0.00044 -0.00161 -0.00234 -0.00051 58 4XY -0.00208 0.00129 -0.00261 0.00470 0.00076 59 4XZ -0.00357 0.00042 0.00122 0.00012 -0.00029 60 4YZ 0.01236 0.00582 -0.00152 -0.00033 -0.00050 61 5 H 1S -0.07011 -0.00642 -0.02493 -0.00022 0.00263 62 2S -0.06764 -0.00799 -0.02647 -0.00150 0.00349 63 6 H 1S 0.13428 0.02269 -0.03640 -0.06121 -0.00934 64 2S 0.04264 -0.00484 -0.02192 -0.05495 -0.00724 65 7 C 1S 0.00322 0.00175 0.00071 0.00133 -0.00011 66 2S -0.01717 -0.00019 -0.00700 -0.00757 0.00030 67 2PX 0.02581 0.07630 -0.03393 0.04358 0.00113 68 2PY 0.00650 0.02020 -0.00775 0.00502 0.00025 69 2PZ 0.04042 0.03053 -0.00101 0.03447 0.00034 70 3S -0.01584 -0.01134 -0.00543 -0.00497 -0.00046 71 3PX 0.02581 0.06200 -0.02752 0.04225 0.00154 72 3PY 0.00756 0.02275 -0.00859 0.01209 0.00065 73 3PZ 0.02020 0.03712 -0.01206 0.02569 0.00092 74 4XX 0.00058 0.00019 -0.00002 0.00055 0.00000 75 4YY 0.00130 -0.00030 0.00056 0.00012 0.00004 76 4ZZ -0.00033 0.00036 -0.00039 0.00040 0.00008 77 4XY -0.00078 -0.00031 -0.00069 -0.00021 0.00016 78 4XZ 0.00070 0.00039 0.00027 0.00058 -0.00003 79 4YZ 0.00103 -0.00091 0.00071 0.00087 0.00005 80 8 H 1S 0.00819 -0.00087 0.00425 0.00481 0.00001 81 2S 0.01021 -0.00998 0.00992 0.00221 -0.00018 82 9 C 1S 0.00628 0.00386 -0.00121 0.00700 -0.00017 83 2S 0.00376 -0.01646 0.01053 -0.00538 0.00025 84 2PX 0.02068 0.02050 0.00788 0.00982 -0.00359 85 2PY -0.00928 -0.00477 -0.00272 -0.00210 0.00040 86 2PZ -0.00713 0.03437 -0.01735 -0.00169 -0.00053 87 3S 0.00523 0.01598 0.00057 0.00406 -0.00201 88 3PX 0.02068 0.02877 -0.00180 0.01373 -0.00154 89 3PY -0.00410 0.00353 -0.00221 0.00167 0.00031 90 3PZ 0.01025 0.01176 -0.00331 0.00581 0.00088 91 4XX 0.00014 0.00002 -0.00001 -0.00049 -0.00008 92 4YY -0.00167 -0.00135 -0.00028 -0.00116 0.00002 93 4ZZ 0.00223 0.00275 -0.00112 0.00202 0.00034 94 4XY 0.00139 0.00429 -0.00220 0.00254 0.00016 95 4XZ 0.00138 0.00247 -0.00125 0.00261 0.00009 96 4YZ 0.00157 -0.00007 0.00037 0.00142 -0.00004 97 10 H 1S -0.00487 0.01026 -0.00725 -0.00468 0.00094 98 2S -0.00908 0.01681 -0.01081 -0.00448 0.00039 99 11 H 1S -0.02333 -0.01586 -0.00394 -0.00445 0.00013 100 2S -0.02506 -0.01979 -0.00221 -0.00895 -0.00085 101 12 H 1S 0.01883 -0.00227 0.00883 -0.00334 -0.00027 102 2S 0.02529 0.00329 0.00984 0.00171 0.00020 103 13 C 1S 0.00751 0.00620 -0.00413 0.00045 -0.00102 104 2S -0.01862 -0.00786 0.00703 -0.00999 0.00157 105 2PX 0.03651 0.01115 -0.02235 0.01892 -0.00369 106 2PY 0.00836 -0.00189 -0.00382 -0.00286 -0.00007 107 2PZ 0.02679 0.00121 -0.01032 -0.00721 -0.00053 108 3S -0.03282 -0.01693 0.01115 -0.01680 0.00053 109 3PX 0.01724 -0.00040 -0.00820 0.00772 -0.00120 110 3PY 0.01615 0.01069 -0.00503 0.00600 0.00009 111 3PZ 0.01053 0.00267 -0.00539 -0.00718 -0.00164 112 4XX 0.00463 0.00474 -0.00286 0.00364 0.00008 113 4YY -0.00125 -0.00209 0.00033 -0.00131 -0.00006 114 4ZZ -0.00270 -0.00276 0.00257 -0.00178 -0.00011 115 4XY -0.00136 -0.00007 0.00068 -0.00051 0.00012 116 4XZ 0.00062 0.00061 -0.00055 0.00031 -0.00013 117 4YZ -0.00098 0.00028 0.00030 0.00062 0.00010 118 14 H 1S 0.02483 0.01504 -0.01742 0.01523 -0.00108 119 2S 0.03964 0.03712 -0.02693 0.03099 -0.00018 120 15 H 1S -0.03049 -0.00988 0.01592 -0.00562 0.00064 121 2S -0.02130 -0.00874 0.01604 -0.00796 -0.00125 122 16 C 1S 0.00590 0.00658 -0.00087 0.00574 -0.00012 123 2S -0.00783 -0.01730 0.00302 -0.00704 0.00019 124 2PX 0.01471 0.01933 0.00355 0.00955 -0.00068 125 2PY 0.00701 0.00217 0.00163 0.00872 -0.00028 126 2PZ -0.01729 -0.01183 0.00358 -0.00538 -0.00014 127 3S -0.02351 -0.04975 0.01822 -0.03325 -0.00132 128 3PX 0.00234 0.00345 0.00167 0.00066 -0.00064 129 3PY 0.00615 -0.00336 0.00513 0.00081 -0.00024 130 3PZ -0.01200 -0.01094 0.00281 -0.00581 -0.00021 131 4XX 0.00063 0.00100 0.00021 0.00097 -0.00006 132 4YY -0.00002 -0.00067 0.00047 -0.00066 0.00003 133 4ZZ -0.00020 0.00017 -0.00081 -0.00019 -0.00002 134 4XY -0.00068 0.00054 0.00060 -0.00011 0.00007 135 4XZ 0.00133 0.00122 -0.00003 0.00086 -0.00001 136 4YZ -0.00091 -0.00033 0.00057 -0.00004 -0.00002 137 17 H 1S 0.00309 0.00533 0.00560 0.00481 -0.00021 138 2S 0.00910 0.02228 0.00152 0.01616 0.00068 139 18 H 1S 0.00695 0.00101 -0.00437 0.00150 0.00022 140 2S 0.00816 0.01119 -0.01101 0.00609 0.00037 141 19 C 1S 0.00659 -0.00869 0.00707 -0.00110 -0.00090 142 2S -0.00918 0.01919 -0.01699 0.00906 0.00265 143 2PX -0.04600 0.02153 -0.00387 -0.00788 0.00613 144 2PY -0.01697 -0.02818 -0.02953 0.02186 -0.00294 145 2PZ 0.03497 -0.02188 -0.00445 -0.00484 -0.00296 146 3S 0.00518 0.02303 -0.02301 0.01582 0.00059 147 3PX -0.02794 -0.00700 0.00175 -0.01561 0.00036 148 3PY -0.00491 -0.01051 0.00031 0.00461 0.00022 149 3PZ 0.00687 -0.01224 0.00257 -0.00742 -0.00345 150 4XX -0.00284 -0.00316 0.00097 0.00061 -0.00048 151 4YY -0.00306 0.00456 0.00140 -0.00241 0.00034 152 4ZZ 0.00512 -0.00388 -0.00126 0.00065 0.00021 153 4XY -0.00068 -0.00386 -0.00347 0.00208 -0.00027 154 4XZ -0.00163 0.00126 0.00086 -0.00070 -0.00104 155 4YZ 0.00114 -0.00306 0.00150 -0.00113 0.00104 156 20 H 1S 0.03113 -0.01289 -0.01181 0.00640 0.00094 157 2S 0.02964 -0.01983 -0.00734 0.00351 0.00366 158 21 H 1S -0.00400 -0.00738 0.00321 0.00178 -0.00398 159 2S -0.02479 -0.03243 0.01792 -0.02142 -0.00782 160 22 O 1S -0.02204 0.00010 -0.00839 -0.00190 0.00001 161 2S 0.04462 -0.00142 0.01356 0.00723 0.00037 162 2PX -0.03899 -0.06129 -0.00425 -0.00348 -0.00316 163 2PY 0.12848 0.02258 0.07206 -0.02404 0.00010 164 2PZ -0.01853 -0.06051 0.04182 -0.03843 -0.00257 165 3S 0.08733 0.00887 0.03795 -0.00346 -0.00164 166 3PX -0.03135 -0.05161 0.00043 -0.01116 -0.00260 167 3PY 0.08186 0.00997 0.05020 -0.01957 0.00019 168 3PZ -0.02232 -0.05505 0.03132 -0.03404 -0.00153 169 4XX 0.00069 0.00177 -0.00133 0.00260 -0.00003 170 4YY -0.00732 -0.00045 -0.00374 0.00171 0.00023 171 4ZZ -0.00196 -0.00144 -0.00125 -0.00161 0.00020 172 4XY 0.00006 0.00314 -0.00169 0.00009 0.00042 173 4XZ -0.00026 0.00113 0.00043 -0.00069 0.00002 174 4YZ -0.00025 -0.00006 -0.00031 0.00022 -0.00011 175 23 O 1S 0.03491 -0.00475 0.01020 0.00952 -0.00322 176 2S -0.08912 0.01373 -0.02120 -0.02437 0.00839 177 2PX 0.03538 -0.03145 -0.01153 0.03240 -0.00944 178 2PY 0.06758 0.02143 0.04807 0.00629 0.01046 179 2PZ -0.08963 0.07251 0.03327 -0.03092 -0.02940 180 3S -0.13466 0.02483 -0.01206 -0.02985 0.00468 181 3PX 0.00258 -0.02165 0.00066 0.00690 -0.00783 182 3PY 0.05256 0.01952 0.02862 0.00930 0.00632 183 3PZ -0.05650 0.03125 0.02423 -0.02964 -0.02040 184 4XX 0.00520 0.00493 -0.00303 0.00340 -0.00032 185 4YY 0.00233 0.00108 0.00265 0.00113 0.00061 186 4ZZ 0.00369 -0.00568 -0.00102 -0.00309 0.00039 187 4XY 0.00425 -0.00179 0.00214 0.00152 -0.00057 188 4XZ -0.00578 0.00025 0.00086 0.00111 0.00006 189 4YZ -0.00522 0.00470 -0.00169 0.00029 -0.00114 56 57 58 59 60 56 4YY 0.00122 57 4ZZ -0.00036 0.00177 58 4XY -0.00008 -0.00055 0.00157 59 4XZ 0.00086 -0.00049 -0.00038 0.00159 60 4YZ 0.00004 0.00000 -0.00056 0.00008 0.00181 61 5 H 1S 0.00051 0.00228 0.00243 -0.00114 -0.00701 62 2S -0.00295 0.00487 0.00041 -0.00217 -0.00665 63 6 H 1S -0.00167 0.00676 -0.00634 -0.00355 0.01345 64 2S -0.00147 0.00844 -0.00604 -0.00266 0.01024 65 7 C 1S -0.00013 -0.00033 0.00019 -0.00001 0.00005 66 2S 0.00012 0.00043 -0.00064 0.00032 -0.00062 67 2PX 0.00060 -0.00323 0.00062 -0.00079 -0.00010 68 2PY -0.00051 -0.00056 0.00022 0.00004 0.00000 69 2PZ 0.00067 -0.00212 0.00096 -0.00078 0.00077 70 3S 0.00001 0.00080 0.00111 -0.00195 0.00064 71 3PX 0.00039 -0.00298 0.00146 -0.00054 0.00051 72 3PY -0.00041 -0.00042 -0.00024 0.00065 -0.00063 73 3PZ 0.00063 -0.00198 0.00013 0.00062 0.00050 74 4XX 0.00001 -0.00004 -0.00005 0.00002 -0.00004 75 4YY 0.00000 -0.00003 -0.00008 0.00006 -0.00008 76 4ZZ 0.00000 -0.00006 0.00023 -0.00007 0.00020 77 4XY -0.00008 0.00002 -0.00031 0.00031 -0.00030 78 4XZ 0.00003 -0.00005 0.00019 -0.00005 0.00021 79 4YZ -0.00004 0.00001 -0.00002 0.00011 -0.00004 80 8 H 1S 0.00001 -0.00010 0.00040 -0.00019 0.00037 81 2S -0.00014 0.00003 0.00092 -0.00060 0.00057 82 9 C 1S -0.00029 -0.00095 0.00007 -0.00034 -0.00007 83 2S -0.00008 0.00042 0.00025 0.00041 0.00025 84 2PX 0.00185 -0.00117 0.00515 -0.00639 0.00503 85 2PY 0.00028 0.00018 -0.00108 0.00051 -0.00085 86 2PZ 0.00138 -0.00155 0.00182 -0.00302 0.00227 87 3S -0.00025 0.00264 -0.00148 -0.00013 0.00005 88 3PX 0.00116 -0.00164 0.00405 -0.00434 0.00457 89 3PY -0.00011 0.00033 -0.00142 0.00108 -0.00177 90 3PZ 0.00057 -0.00229 0.00286 -0.00204 0.00225 91 4XX 0.00000 0.00003 0.00001 -0.00014 0.00004 92 4YY 0.00008 -0.00005 -0.00003 -0.00004 0.00001 93 4ZZ -0.00010 -0.00020 0.00001 0.00024 0.00005 94 4XY -0.00001 -0.00016 -0.00002 0.00009 -0.00005 95 4XZ -0.00003 -0.00007 -0.00001 0.00012 -0.00003 96 4YZ 0.00002 -0.00003 -0.00002 -0.00001 -0.00003 97 10 H 1S -0.00008 -0.00042 -0.00001 0.00034 0.00014 98 2S -0.00004 0.00006 -0.00063 0.00061 -0.00044 99 11 H 1S 0.00115 -0.00051 -0.00129 0.00029 -0.00132 100 2S 0.00170 -0.00047 -0.00010 -0.00036 -0.00092 101 12 H 1S 0.00011 -0.00015 -0.00109 0.00041 -0.00054 102 2S 0.00003 -0.00073 -0.00139 0.00109 -0.00106 103 13 C 1S 0.00005 -0.00016 0.00019 0.00002 0.00076 104 2S -0.00062 -0.00010 -0.00037 -0.00007 -0.00131 105 2PX 0.00094 0.00063 0.00065 -0.00012 0.00182 106 2PY 0.00025 0.00044 -0.00021 0.00013 -0.00009 107 2PZ -0.00026 0.00031 -0.00053 0.00085 0.00048 108 3S 0.00010 0.00097 -0.00252 0.00241 -0.00406 109 3PX -0.00021 0.00054 0.00016 -0.00067 0.00018 110 3PY 0.00016 -0.00022 -0.00030 0.00049 0.00080 111 3PZ -0.00010 0.00151 -0.00096 -0.00008 0.00020 112 4XX -0.00005 -0.00012 -0.00002 0.00026 0.00012 113 4YY 0.00005 0.00008 -0.00005 -0.00009 -0.00007 114 4ZZ 0.00000 0.00012 0.00006 -0.00026 -0.00005 115 4XY -0.00001 -0.00004 -0.00003 0.00001 -0.00007 116 4XZ 0.00004 0.00001 0.00005 -0.00010 0.00011 117 4YZ -0.00003 -0.00002 0.00003 0.00002 -0.00001 118 14 H 1S 0.00009 -0.00012 0.00011 0.00077 0.00087 119 2S 0.00024 -0.00138 0.00081 0.00156 0.00221 120 15 H 1S -0.00016 0.00013 0.00028 -0.00112 -0.00061 121 2S 0.00008 0.00120 0.00041 -0.00224 0.00075 122 16 C 1S 0.00005 -0.00043 0.00017 0.00013 0.00020 123 2S 0.00008 0.00076 -0.00072 -0.00013 -0.00039 124 2PX 0.00046 -0.00081 0.00117 0.00000 0.00086 125 2PY -0.00026 -0.00015 -0.00033 0.00030 0.00029 126 2PZ 0.00027 0.00080 0.00008 0.00001 -0.00017 127 3S -0.00051 0.00260 -0.00093 -0.00191 -0.00113 128 3PX 0.00060 -0.00021 0.00002 0.00029 0.00053 129 3PY -0.00012 0.00006 -0.00104 0.00101 -0.00020 130 3PZ -0.00002 0.00076 0.00008 -0.00045 -0.00033 131 4XX 0.00007 -0.00007 0.00035 -0.00009 0.00034 132 4YY -0.00001 0.00001 -0.00013 0.00005 -0.00013 133 4ZZ -0.00003 0.00003 -0.00023 0.00006 -0.00018 134 4XY -0.00001 -0.00004 0.00004 0.00000 -0.00001 135 4XZ 0.00003 -0.00007 0.00002 0.00002 0.00002 136 4YZ 0.00003 0.00001 -0.00005 0.00000 -0.00007 137 17 H 1S 0.00032 -0.00032 0.00129 -0.00034 0.00108 138 2S 0.00028 -0.00144 0.00305 -0.00062 0.00220 139 18 H 1S -0.00037 -0.00001 -0.00092 0.00020 -0.00054 140 2S -0.00044 -0.00021 -0.00096 0.00034 -0.00087 141 19 C 1S 0.00096 -0.00057 0.00137 -0.00004 -0.00181 142 2S -0.00239 0.00111 -0.00301 -0.00068 0.00437 143 2PX -0.00375 0.00264 -0.00532 -0.00384 0.00547 144 2PY 0.00283 -0.00156 0.00802 -0.00057 -0.00723 145 2PZ 0.00195 -0.00165 0.00252 0.00166 -0.00160 146 3S -0.00173 0.00098 -0.00263 0.00112 0.00502 147 3PX -0.00157 0.00328 -0.00344 -0.00084 0.00130 148 3PY -0.00093 0.00015 0.00334 -0.00257 -0.00314 149 3PZ 0.00071 0.00177 0.00021 -0.00038 -0.00124 150 4XX -0.00031 0.00078 -0.00045 -0.00076 -0.00012 151 4YY 0.00018 -0.00013 0.00018 0.00039 0.00003 152 4ZZ 0.00013 -0.00067 0.00033 0.00018 -0.00020 153 4XY 0.00068 -0.00053 0.00051 0.00063 -0.00023 154 4XZ 0.00015 0.00079 -0.00003 0.00020 -0.00020 155 4YZ -0.00032 -0.00065 0.00033 -0.00006 0.00012 156 20 H 1S 0.00056 -0.00334 0.00174 0.00117 0.00005 157 2S 0.00073 -0.00572 0.00256 0.00167 -0.00088 158 21 H 1S -0.00002 0.00291 -0.00086 -0.00022 -0.00136 159 2S 0.00013 0.00705 -0.00259 -0.00116 -0.00382 160 22 O 1S -0.00112 -0.00027 0.00006 -0.00024 -0.00031 161 2S 0.00166 0.00067 0.00010 0.00049 0.00054 162 2PX 0.00309 0.00289 -0.00582 0.00024 0.00542 163 2PY -0.00537 0.00048 0.00300 -0.00140 -0.00363 164 2PZ -0.00238 0.00310 0.00420 -0.00091 -0.00347 165 3S 0.00285 -0.00035 0.00067 0.00291 0.00097 166 3PX 0.00146 0.00278 -0.00413 0.00006 0.00252 167 3PY -0.00403 0.00065 0.00134 -0.00124 -0.00270 168 3PZ -0.00135 0.00229 0.00166 -0.00036 -0.00313 169 4XX 0.00007 -0.00004 0.00054 -0.00008 0.00008 170 4YY 0.00005 -0.00002 -0.00036 -0.00014 0.00034 171 4ZZ -0.00008 0.00005 -0.00011 0.00004 -0.00041 172 4XY -0.00039 0.00016 0.00033 -0.00011 -0.00019 173 4XZ -0.00029 0.00022 0.00000 -0.00009 0.00008 174 4YZ 0.00036 -0.00031 -0.00040 0.00015 0.00004 175 23 O 1S 0.00182 -0.00090 -0.00470 0.00505 0.00413 176 2S -0.00409 0.00235 0.01079 -0.01161 -0.00922 177 2PX -0.00918 0.01398 0.00449 -0.02005 -0.01221 178 2PY -0.01654 0.00638 -0.01261 -0.01476 0.00926 179 2PZ 0.00565 0.02477 -0.01651 0.00339 0.00084 180 3S -0.00024 0.00267 0.01469 -0.00972 -0.01448 181 3PX -0.00558 0.01124 -0.00028 -0.01187 -0.00700 182 3PY -0.01096 0.00436 -0.00710 -0.01042 0.00564 183 3PZ 0.00316 0.01746 -0.01091 0.00064 -0.00083 184 4XX -0.00004 0.00019 0.00022 -0.00006 0.00013 185 4YY -0.00085 0.00032 -0.00094 -0.00074 0.00074 186 4ZZ 0.00003 -0.00048 0.00014 0.00023 0.00017 187 4XY -0.00024 0.00030 0.00006 -0.00079 -0.00053 188 4XZ 0.00022 -0.00002 -0.00024 0.00065 0.00001 189 4YZ 0.00030 0.00107 -0.00033 0.00029 0.00010 61 62 63 64 65 61 5 H 1S 0.21513 62 2S 0.15897 0.14253 63 6 H 1S -0.00991 -0.00501 0.21512 64 2S -0.00501 -0.00014 0.15897 0.14252 65 7 C 1S -0.00109 -0.00149 -0.00026 -0.00046 2.05282 66 2S 0.00302 0.00769 -0.00090 -0.00318 -0.06255 67 2PX 0.02316 0.03343 -0.01477 -0.04093 -0.00140 68 2PY 0.00384 0.00295 -0.00167 -0.01070 -0.00097 69 2PZ 0.00498 -0.00292 -0.00642 -0.01043 -0.00131 70 3S 0.00797 0.00757 0.00978 0.01501 -0.15830 71 3PX 0.01781 0.02038 -0.01278 -0.03174 0.00113 72 3PY 0.01075 0.01381 -0.00787 -0.01640 -0.00251 73 3PZ 0.00167 0.00012 -0.00834 -0.01833 -0.00982 74 4XX 0.00048 0.00043 -0.00030 -0.00041 -0.01240 75 4YY 0.00024 0.00047 -0.00033 -0.00052 -0.01693 76 4ZZ -0.00076 -0.00211 0.00053 0.00087 -0.01781 77 4XY 0.00114 0.00285 -0.00141 -0.00233 0.00134 78 4XZ -0.00097 -0.00166 0.00031 0.00077 0.00350 79 4YZ 0.00011 -0.00013 -0.00024 0.00015 -0.00175 80 8 H 1S -0.00203 -0.00887 0.00125 0.00406 -0.06047 81 2S -0.00328 -0.01223 0.00342 0.00957 -0.01307 82 9 C 1S -0.00026 -0.00046 -0.00109 -0.00149 0.01657 83 2S -0.00090 -0.00318 0.00302 0.00769 -0.03200 84 2PX -0.01477 -0.04093 0.02316 0.03343 -0.00530 85 2PY 0.00167 0.01069 -0.00383 -0.00293 -0.07761 86 2PZ -0.00642 -0.01042 0.00499 -0.00291 -0.00242 87 3S 0.00977 0.01500 0.00795 0.00755 -0.00528 88 3PX -0.01278 -0.03174 0.01781 0.02038 -0.00336 89 3PY 0.00786 0.01639 -0.01074 -0.01380 -0.01369 90 3PZ -0.00834 -0.01833 0.00167 0.00013 0.00238 91 4XX -0.00030 -0.00041 0.00048 0.00043 0.00227 92 4YY -0.00033 -0.00052 0.00024 0.00047 -0.00698 93 4ZZ 0.00053 0.00087 -0.00076 -0.00211 0.00297 94 4XY 0.00141 0.00233 -0.00114 -0.00285 0.00005 95 4XZ 0.00031 0.00077 -0.00097 -0.00166 -0.00043 96 4YZ 0.00024 -0.00015 -0.00011 0.00013 -0.00025 97 10 H 1S 0.00126 0.00406 -0.00203 -0.00887 0.01228 98 2S 0.00342 0.00957 -0.00329 -0.01223 0.01413 99 11 H 1S -0.00200 -0.00474 -0.00755 -0.00284 -0.00834 100 2S -0.00899 -0.01453 -0.00512 0.00158 -0.01169 101 12 H 1S -0.00756 -0.00284 -0.00200 -0.00474 0.01202 102 2S -0.00513 0.00157 -0.00900 -0.01453 0.01330 103 13 C 1S -0.00055 -0.00210 0.00421 0.00015 -0.00268 104 2S 0.00176 0.00548 -0.00921 -0.00447 0.00477 105 2PX -0.00018 -0.00031 0.01301 -0.00105 -0.00575 106 2PY -0.00125 -0.00297 0.00258 -0.00321 0.00391 107 2PZ 0.00333 0.01127 0.00493 -0.01332 0.00545 108 3S 0.00835 0.02173 -0.02192 -0.01602 0.01276 109 3PX 0.00247 0.00375 0.00374 -0.00225 -0.00401 110 3PY -0.00017 -0.00075 0.00555 -0.00099 0.00322 111 3PZ 0.00378 0.00921 0.01039 0.00217 0.00300 112 4XX 0.00117 0.00199 -0.00003 -0.00259 -0.00003 113 4YY -0.00054 -0.00065 0.00008 0.00051 -0.00013 114 4ZZ -0.00040 -0.00129 0.00030 0.00254 -0.00007 115 4XY 0.00033 -0.00003 -0.00049 0.00004 -0.00012 116 4XZ -0.00018 -0.00048 0.00093 0.00077 -0.00034 117 4YZ 0.00017 -0.00043 -0.00025 0.00041 0.00016 118 14 H 1S 0.00274 0.00830 0.00330 -0.00996 -0.00129 119 2S 0.00043 0.00474 0.00435 -0.01571 -0.00201 120 15 H 1S -0.00222 -0.00825 -0.00266 0.01601 -0.00054 121 2S -0.00346 -0.01427 0.01259 0.03128 -0.00112 122 16 C 1S 0.00421 0.00015 -0.00055 -0.00210 -0.00306 123 2S -0.00921 -0.00447 0.00176 0.00548 0.00645 124 2PX 0.01301 -0.00105 -0.00018 -0.00031 -0.00664 125 2PY -0.00258 0.00322 0.00124 0.00297 0.00144 126 2PZ 0.00493 -0.01333 0.00333 0.01127 0.01299 127 3S -0.02191 -0.01600 0.00836 0.02174 0.00807 128 3PX 0.00374 -0.00226 0.00246 0.00374 -0.00507 129 3PY -0.00556 0.00098 0.00016 0.00075 0.00350 130 3PZ 0.01039 0.00217 0.00378 0.00922 0.00772 131 4XX -0.00003 -0.00259 0.00117 0.00199 0.00040 132 4YY 0.00008 0.00051 -0.00054 -0.00065 0.00066 133 4ZZ 0.00030 0.00254 -0.00040 -0.00129 -0.00193 134 4XY 0.00049 -0.00004 -0.00033 0.00003 -0.00037 135 4XZ 0.00093 0.00077 -0.00018 -0.00048 0.00028 136 4YZ 0.00025 -0.00041 -0.00017 0.00043 0.00043 137 17 H 1S 0.00330 -0.00996 0.00274 0.00830 0.00146 138 2S 0.00436 -0.01571 0.00043 0.00474 0.00149 139 18 H 1S -0.00266 0.01601 -0.00222 -0.00824 -0.00765 140 2S 0.01259 0.03128 -0.00346 -0.01426 -0.01117 141 19 C 1S -0.00639 -0.00664 -0.00640 -0.00664 -0.00021 142 2S 0.01742 0.01862 0.01742 0.01862 0.00045 143 2PX 0.02347 0.03203 0.02347 0.03204 0.00019 144 2PY 0.02368 0.02341 -0.02368 -0.02340 0.00002 145 2PZ -0.00882 -0.02334 -0.00882 -0.02334 0.00044 146 3S 0.02692 0.02467 0.02692 0.02467 0.00164 147 3PX 0.01896 0.02622 0.01896 0.02622 0.00074 148 3PY 0.01605 0.01285 -0.01605 -0.01285 -0.00013 149 3PZ 0.00207 0.00066 0.00207 0.00066 0.00020 150 4XX 0.00020 0.00292 0.00020 0.00292 -0.00009 151 4YY -0.00001 -0.00055 -0.00001 -0.00055 0.00010 152 4ZZ -0.00167 -0.00352 -0.00167 -0.00352 -0.00004 153 4XY 0.00039 0.00063 -0.00039 -0.00063 -0.00002 154 4XZ 0.00196 0.00320 0.00196 0.00320 -0.00017 155 4YZ 0.00185 0.00224 -0.00185 -0.00224 -0.00001 156 20 H 1S -0.00859 -0.02133 -0.00859 -0.02133 0.00050 157 2S -0.01971 -0.03376 -0.01971 -0.03375 0.00031 158 21 H 1S 0.00315 0.01186 0.00315 0.01186 -0.00043 159 2S 0.00885 0.02651 0.00884 0.02650 -0.00064 160 22 O 1S 0.01282 0.01379 -0.00279 -0.00197 -0.00016 161 2S -0.02690 -0.02820 0.00880 0.00720 0.00099 162 2PX -0.01029 -0.00389 0.02792 0.05716 0.00076 163 2PY -0.02050 -0.02782 -0.02038 -0.04583 -0.00049 164 2PZ 0.05198 0.09370 -0.00863 0.00700 -0.00063 165 3S -0.06288 -0.05496 0.01003 -0.00120 -0.00252 166 3PX 0.00199 0.01334 0.02086 0.04127 -0.00044 167 3PY -0.01345 -0.01586 -0.01409 -0.02974 0.00029 168 3PZ 0.04014 0.06766 -0.00676 0.00661 -0.00024 169 4XX 0.00263 0.00065 -0.00019 0.00011 0.00010 170 4YY 0.00078 0.00208 0.00068 0.00223 -0.00004 171 4ZZ 0.00410 0.00237 -0.00004 -0.00076 -0.00011 172 4XY 0.00297 0.00282 0.00091 -0.00028 0.00000 173 4XZ -0.00342 -0.00108 0.00087 0.00097 -0.00013 174 4YZ -0.00327 -0.00477 -0.00058 -0.00074 -0.00002 175 23 O 1S -0.00279 -0.00197 0.01282 0.01379 0.00017 176 2S 0.00880 0.00720 -0.02691 -0.02821 0.00030 177 2PX 0.02792 0.05718 -0.01030 -0.00389 -0.00062 178 2PY 0.02038 0.04583 0.02050 0.02782 0.00034 179 2PZ -0.00862 0.00702 0.05198 0.09369 -0.00117 180 3S 0.01004 -0.00119 -0.06288 -0.05496 -0.00277 181 3PX 0.02086 0.04128 0.00199 0.01334 -0.00096 182 3PY 0.01409 0.02974 0.01344 0.01586 -0.00088 183 3PZ -0.00676 0.00662 0.04014 0.06765 -0.00123 184 4XX -0.00019 0.00011 0.00263 0.00065 0.00038 185 4YY 0.00068 0.00223 0.00078 0.00208 0.00014 186 4ZZ -0.00004 -0.00076 0.00410 0.00237 0.00034 187 4XY -0.00091 0.00028 -0.00297 -0.00282 -0.00004 188 4XZ 0.00087 0.00097 -0.00342 -0.00108 0.00003 189 4YZ 0.00058 0.00074 0.00327 0.00476 -0.00007 66 67 68 69 70 66 2S 0.32755 67 2PX 0.00252 0.35515 68 2PY -0.00036 0.00138 0.41443 69 2PZ -0.00543 -0.03125 -0.00023 0.40211 70 3S 0.24228 0.00292 -0.01318 0.04226 0.23667 71 3PX -0.00315 0.21934 0.01074 0.03527 0.00653 72 3PY 0.01344 0.02697 0.13649 0.00084 -0.00804 73 3PZ 0.03047 0.04209 0.01217 0.12272 0.02201 74 4XX -0.01304 0.00071 0.00285 0.00347 -0.00857 75 4YY -0.00310 0.00129 -0.01322 0.00402 -0.00281 76 4ZZ -0.00166 -0.00664 0.01342 -0.00165 0.00017 77 4XY -0.00254 0.00125 -0.00159 -0.00728 -0.00508 78 4XZ -0.00743 -0.00287 -0.00739 -0.00687 -0.00603 79 4YZ 0.00281 -0.00873 0.00072 0.01435 0.00534 80 8 H 1S 0.11437 -0.10771 0.13128 0.20430 0.11163 81 2S 0.02614 -0.10365 0.11571 0.18745 0.05136 82 9 C 1S -0.03200 -0.00532 0.07761 -0.00240 -0.00528 83 2S 0.05429 0.00511 -0.16009 0.00887 0.03319 84 2PX 0.00506 0.15912 -0.00470 0.06114 0.06255 85 2PY 0.16009 0.00483 -0.31360 0.00712 0.12724 86 2PZ 0.00892 0.06115 -0.00719 0.03632 -0.01564 87 3S 0.03319 0.06258 -0.12722 -0.01568 -0.00851 88 3PX 0.00531 0.10962 0.00902 0.03494 0.03448 89 3PY 0.04243 0.01076 -0.09233 0.00474 0.01715 90 3PZ -0.01063 0.02032 -0.02060 0.04579 0.00084 91 4XX -0.00499 -0.00126 0.00696 0.00064 -0.00356 92 4YY 0.01226 -0.00002 -0.00598 -0.00110 0.01149 93 4ZZ -0.00672 -0.00035 0.01109 -0.00034 -0.00851 94 4XY -0.00010 0.01330 0.00062 -0.00048 -0.00173 95 4XZ 0.00120 0.00055 -0.00204 0.00042 0.00212 96 4YZ -0.00026 -0.00001 0.00121 0.01310 0.00433 97 10 H 1S -0.02561 0.00302 0.04307 -0.02280 -0.06018 98 2S -0.02480 0.01687 0.08411 -0.04847 -0.06560 99 11 H 1S 0.01854 0.00156 -0.03521 -0.00164 0.05321 100 2S 0.02553 -0.00345 -0.06911 -0.01170 0.05940 101 12 H 1S -0.02505 0.00097 -0.03529 0.02659 -0.05395 102 2S -0.02557 0.00977 -0.07177 0.04539 -0.05133 103 13 C 1S 0.00518 0.00449 -0.00369 -0.00385 0.01311 104 2S -0.00902 -0.01317 0.00692 0.00530 -0.02268 105 2PX 0.00901 0.01475 -0.01710 -0.00025 0.06530 106 2PY -0.00924 0.01092 -0.01171 0.02808 -0.01717 107 2PZ -0.01011 -0.01766 0.01847 -0.00078 -0.04684 108 3S -0.02471 -0.01194 0.02743 0.02149 -0.06192 109 3PX 0.00652 0.00233 -0.02113 0.00156 0.03593 110 3PY -0.00782 0.02237 -0.00754 0.02812 -0.01389 111 3PZ -0.00543 0.00004 0.01412 0.00024 -0.02412 112 4XX 0.00016 0.00104 0.00096 0.00004 -0.00046 113 4YY 0.00028 -0.00171 -0.00189 0.00034 0.00085 114 4ZZ -0.00015 0.00005 0.00125 -0.00056 0.00166 115 4XY 0.00054 -0.00063 -0.00033 -0.00079 -0.00174 116 4XZ 0.00061 0.00073 -0.00126 0.00051 0.00292 117 4YZ -0.00069 -0.00022 -0.00093 0.00099 -0.00025 118 14 H 1S 0.00194 0.00672 0.00025 -0.00058 0.02356 119 2S 0.00358 0.02593 0.00482 0.00549 0.02297 120 15 H 1S 0.00024 -0.00220 -0.00239 -0.00167 0.01612 121 2S 0.00004 0.00424 -0.00404 0.00327 0.02477 122 16 C 1S 0.00583 0.00800 0.00177 -0.01006 0.00445 123 2S -0.01548 -0.01868 -0.00611 0.02653 -0.01031 124 2PX 0.01796 -0.01459 0.00155 -0.04034 -0.01306 125 2PY -0.00333 -0.00706 0.00385 0.00503 0.01033 126 2PZ -0.03365 -0.02311 -0.01220 0.03950 -0.02964 127 3S -0.01543 -0.07166 0.00863 0.03254 0.01325 128 3PX 0.01254 -0.00726 -0.01112 -0.03982 -0.00856 129 3PY -0.00783 -0.01742 0.00437 0.01672 -0.00848 130 3PZ -0.01716 -0.00500 -0.00145 0.02931 -0.00548 131 4XX -0.00111 -0.00869 -0.00081 -0.00240 -0.00076 132 4YY -0.00161 -0.00031 -0.00172 0.00373 -0.00258 133 4ZZ 0.00383 0.00968 0.00409 -0.00456 0.00336 134 4XY 0.00095 -0.00075 0.00158 -0.00273 -0.00144 135 4XZ -0.00057 -0.00042 -0.00099 0.00335 -0.00060 136 4YZ -0.00131 0.00132 -0.00070 0.00275 -0.00064 137 17 H 1S -0.00211 -0.03905 -0.00247 -0.01314 -0.01503 138 2S -0.00233 -0.03686 0.00132 -0.01423 -0.01376 139 18 H 1S 0.01861 0.02815 0.01507 -0.01740 0.02093 140 2S 0.02683 0.07205 0.02256 -0.02836 0.02508 141 19 C 1S 0.00037 -0.00255 -0.00074 -0.00130 0.00095 142 2S -0.00093 0.01070 0.00231 0.00345 0.00127 143 2PX 0.00090 0.00184 0.00183 -0.00043 0.00188 144 2PY 0.00104 -0.01261 -0.00063 -0.00513 0.00092 145 2PZ 0.00038 0.00407 -0.00065 -0.00103 -0.00742 146 3S -0.00175 0.00665 0.00142 0.00526 0.00125 147 3PX -0.00010 -0.02493 -0.00075 -0.00664 0.00035 148 3PY 0.00005 -0.01587 -0.00148 -0.00357 0.00331 149 3PZ -0.00051 0.00434 -0.00234 -0.00296 0.00191 150 4XX -0.00044 -0.00044 -0.00025 -0.00041 0.00161 151 4YY 0.00015 -0.00024 0.00000 -0.00017 -0.00058 152 4ZZ 0.00045 -0.00040 -0.00004 -0.00036 -0.00114 153 4XY -0.00011 0.00120 0.00009 0.00047 0.00034 154 4XZ -0.00039 -0.00042 -0.00028 -0.00030 0.00144 155 4YZ -0.00058 0.00207 -0.00005 0.00072 0.00193 156 20 H 1S 0.00107 0.00437 0.00073 0.00111 -0.00792 157 2S 0.00287 -0.01399 0.00266 -0.00044 -0.01360 158 21 H 1S -0.00223 -0.00289 -0.00129 -0.00121 0.00698 159 2S -0.00290 -0.02269 -0.00476 -0.01122 0.01047 160 22 O 1S 0.00196 -0.00628 0.00032 -0.00258 0.00144 161 2S -0.00335 0.01491 -0.00049 0.00319 -0.00728 162 2PX -0.01200 0.02457 -0.00146 0.00916 0.02297 163 2PY 0.00001 -0.00757 -0.00365 -0.00455 -0.00491 164 2PZ -0.01548 0.01403 -0.00533 -0.00171 0.05107 165 3S -0.00867 0.03774 -0.00002 0.02600 -0.00297 166 3PX -0.00850 0.01226 -0.00192 0.00782 0.01868 167 3PY 0.00156 -0.01626 -0.00301 -0.01028 -0.00434 168 3PZ -0.00918 0.00683 -0.00427 -0.00549 0.03328 169 4XX -0.00042 -0.00075 -0.00008 -0.00040 0.00091 170 4YY 0.00018 0.00183 0.00015 -0.00016 0.00034 171 4ZZ 0.00126 -0.00155 0.00018 -0.00168 -0.00145 172 4XY 0.00055 -0.00050 0.00025 -0.00059 -0.00080 173 4XZ 0.00040 -0.00269 -0.00003 -0.00094 0.00037 174 4YZ 0.00061 -0.00133 0.00015 -0.00007 -0.00217 175 23 O 1S -0.00032 0.00064 -0.00007 0.00055 -0.00149 176 2S -0.00040 -0.00314 -0.00067 -0.00034 0.00641 177 2PX -0.00050 -0.02008 -0.00058 -0.01189 0.00854 178 2PY -0.00148 0.00167 0.00222 -0.00108 0.00835 179 2PZ 0.00070 -0.02972 -0.00332 -0.01574 -0.01133 180 3S 0.00563 0.00738 0.00387 -0.00662 0.00587 181 3PX 0.00146 -0.01783 -0.00060 -0.01389 0.00559 182 3PY 0.00020 0.00990 0.00307 0.00115 0.00722 183 3PZ 0.00051 -0.03370 -0.00486 -0.01600 -0.00619 184 4XX -0.00036 0.00242 0.00028 0.00143 -0.00044 185 4YY -0.00032 0.00037 -0.00024 0.00065 0.00061 186 4ZZ -0.00016 -0.00314 -0.00064 -0.00098 -0.00002 187 4XY 0.00003 -0.00089 -0.00007 -0.00058 0.00006 188 4XZ -0.00005 -0.00067 -0.00015 -0.00021 -0.00034 189 4YZ -0.00007 -0.00048 -0.00010 -0.00010 -0.00041 71 72 73 74 75 71 3PX 0.14683 72 3PY 0.02136 0.05807 73 3PZ 0.04331 0.01312 0.05819 74 4XX 0.00095 0.00047 0.00024 0.00073 75 4YY 0.00122 -0.00303 0.00086 0.00012 0.00115 76 4ZZ -0.00369 0.00273 -0.00117 0.00023 -0.00055 77 4XY -0.00039 0.00047 -0.00152 0.00013 0.00010 78 4XZ -0.00244 -0.00263 -0.00329 0.00011 0.00029 79 4YZ -0.00323 -0.00014 0.00261 0.00002 -0.00007 80 8 H 1S -0.03753 0.03853 0.06087 -0.00203 -0.00398 81 2S -0.03642 0.02568 0.04162 0.00088 -0.00348 82 9 C 1S -0.00336 0.01369 0.00238 0.00227 -0.00698 83 2S 0.00533 -0.04242 -0.01064 -0.00499 0.01226 84 2PX 0.10963 -0.01071 0.02030 -0.00125 -0.00003 85 2PY -0.00897 -0.09234 0.02057 -0.00696 0.00598 86 2PZ 0.03494 -0.00476 0.04579 0.00063 -0.00109 87 3S 0.03448 -0.01714 0.00083 -0.00356 0.01150 88 3PX 0.07523 -0.00229 0.01981 -0.00081 -0.00057 89 3PY 0.00231 -0.01732 0.01293 -0.00164 0.00273 90 3PZ 0.01981 -0.01293 0.01830 0.00021 0.00085 91 4XX -0.00082 0.00164 0.00020 0.00030 -0.00045 92 4YY -0.00057 -0.00273 0.00085 -0.00045 -0.00015 93 4ZZ 0.00037 0.00483 0.00041 0.00033 -0.00011 94 4XY 0.00840 0.00185 0.00254 0.00007 0.00013 95 4XZ 0.00081 -0.00050 0.00078 0.00002 -0.00013 96 4YZ 0.00212 -0.00016 0.00298 0.00010 0.00006 97 10 H 1S -0.00165 0.01990 0.00236 0.00081 0.00187 98 2S 0.00207 0.03592 0.00210 0.00146 -0.00151 99 11 H 1S -0.00062 -0.03275 0.00182 -0.00046 -0.00128 100 2S -0.00549 -0.04660 -0.00344 -0.00112 -0.00111 101 12 H 1S 0.00252 -0.00018 0.01405 -0.00033 0.00812 102 2S 0.00957 -0.00649 0.02119 0.00003 0.00887 103 13 C 1S 0.00380 -0.00348 -0.00236 -0.00035 -0.00016 104 2S -0.00985 0.00517 0.00299 0.00054 0.00029 105 2PX 0.02459 -0.01160 -0.01822 -0.00036 0.00029 106 2PY 0.01253 -0.00780 0.01600 -0.00008 0.00184 107 2PZ -0.01384 0.02513 0.00414 0.00076 -0.00088 108 3S -0.01100 0.02380 0.01168 0.00171 0.00200 109 3PX 0.00871 -0.01072 -0.01062 -0.00035 0.00052 110 3PY 0.01970 0.00107 0.01567 0.00007 0.00223 111 3PZ -0.00261 0.01506 0.00320 0.00046 -0.00037 112 4XX 0.00163 0.00205 0.00065 0.00006 0.00001 113 4YY -0.00143 -0.00180 0.00018 0.00000 -0.00009 114 4ZZ -0.00045 -0.00059 -0.00151 -0.00007 0.00003 115 4XY -0.00133 0.00012 0.00093 -0.00001 0.00007 116 4XZ 0.00088 -0.00124 -0.00014 -0.00001 -0.00004 117 4YZ -0.00013 -0.00139 0.00026 0.00005 -0.00002 118 14 H 1S 0.01370 0.00498 -0.00836 0.00027 -0.00023 119 2S 0.02956 0.00939 0.00074 0.00023 -0.00044 120 15 H 1S -0.00419 -0.01297 -0.00567 -0.00017 0.00009 121 2S 0.00013 -0.01711 -0.00733 -0.00038 -0.00011 122 16 C 1S 0.00641 0.00523 -0.00358 -0.00080 0.00084 123 2S -0.01376 -0.00969 0.00673 0.00130 -0.00166 124 2PX -0.02221 0.01512 0.00045 -0.00055 0.00297 125 2PY -0.00645 0.00587 -0.00698 0.00089 -0.00122 126 2PZ -0.01983 -0.03845 0.01133 0.00258 -0.00318 127 3S -0.04951 -0.02285 -0.00729 0.00150 -0.00463 128 3PX -0.01467 0.00355 -0.00515 -0.00067 0.00173 129 3PY -0.01148 0.00722 -0.00017 0.00085 0.00016 130 3PZ -0.00461 -0.01771 0.00544 0.00143 -0.00177 131 4XX -0.00586 -0.00178 -0.00163 -0.00001 -0.00013 132 4YY 0.00026 -0.00013 0.00133 0.00005 0.00035 133 4ZZ 0.00567 0.00314 -0.00042 -0.00011 -0.00012 134 4XY -0.00151 0.00105 0.00007 -0.00001 -0.00008 135 4XZ 0.00016 0.00100 0.00128 0.00005 0.00025 136 4YZ 0.00078 -0.00167 0.00106 0.00009 0.00006 137 17 H 1S -0.03448 -0.00227 -0.00079 0.00050 0.00001 138 2S -0.02833 -0.00083 -0.00004 0.00001 0.00008 139 18 H 1S 0.01981 0.02578 -0.00544 -0.00086 0.00025 140 2S 0.04659 0.03337 -0.00233 -0.00103 0.00042 141 19 C 1S -0.00300 -0.00022 -0.00183 -0.00009 0.00002 142 2S 0.01040 0.00173 0.00465 0.00005 -0.00008 143 2PX 0.00523 0.00230 0.00312 0.00001 0.00020 144 2PY -0.00692 -0.00236 -0.00256 -0.00017 0.00003 145 2PZ 0.00286 -0.00161 0.00213 0.00037 0.00024 146 3S 0.00937 0.00196 0.00541 0.00004 -0.00007 147 3PX -0.01783 -0.00140 -0.00728 0.00007 -0.00005 148 3PY -0.00998 -0.00365 -0.00533 -0.00030 -0.00019 149 3PZ -0.00053 -0.00216 -0.00404 0.00023 -0.00008 150 4XX -0.00123 -0.00034 -0.00156 0.00007 -0.00006 151 4YY 0.00008 0.00009 0.00036 -0.00007 0.00001 152 4ZZ 0.00005 0.00003 0.00055 0.00000 0.00006 153 4XY 0.00088 -0.00002 0.00038 0.00005 0.00001 154 4XZ -0.00114 -0.00035 -0.00147 0.00000 -0.00009 155 4YZ 0.00131 -0.00034 -0.00071 0.00005 -0.00002 156 20 H 1S 0.00602 0.00032 0.00599 0.00017 0.00029 157 2S -0.00451 0.00105 0.00647 0.00001 0.00042 158 21 H 1S -0.00701 -0.00194 -0.00765 0.00009 -0.00041 159 2S -0.02741 -0.00600 -0.02105 0.00027 -0.00060 160 22 O 1S -0.00170 0.00117 -0.00120 0.00003 0.00028 161 2S 0.00502 -0.00105 0.00430 0.00029 -0.00039 162 2PX 0.00607 -0.00431 -0.01174 0.00189 -0.00082 163 2PY -0.01113 -0.00433 -0.00845 -0.00082 -0.00040 164 2PZ -0.00745 -0.01535 -0.03940 0.00109 -0.00148 165 3S 0.01931 -0.00177 0.00850 0.00056 -0.00028 166 3PX -0.00006 -0.00418 -0.01154 0.00131 -0.00043 167 3PY -0.01577 -0.00375 -0.00897 -0.00067 -0.00032 168 3PZ -0.00944 -0.01007 -0.02902 0.00086 -0.00085 169 4XX -0.00020 -0.00041 -0.00044 -0.00003 -0.00010 170 4YY 0.00150 0.00035 0.00067 0.00004 0.00003 171 4ZZ -0.00106 0.00060 0.00020 -0.00004 0.00006 172 4XY 0.00012 0.00034 0.00044 -0.00009 0.00003 173 4XZ -0.00182 -0.00029 -0.00077 -0.00007 -0.00002 174 4YZ -0.00051 0.00048 0.00129 -0.00002 0.00009 175 23 O 1S 0.00036 -0.00011 0.00205 0.00009 0.00005 176 2S -0.00155 -0.00105 -0.00568 -0.00030 -0.00012 177 2PX -0.02171 -0.00218 -0.01804 0.00010 -0.00069 178 2PY 0.00126 0.00103 -0.00503 -0.00007 -0.00036 179 2PZ -0.03543 0.00040 -0.01216 -0.00015 -0.00069 180 3S 0.00152 0.00014 -0.00464 -0.00071 -0.00058 181 3PX -0.02051 -0.00227 -0.01530 0.00000 -0.00055 182 3PY 0.00686 0.00143 -0.00110 -0.00011 -0.00039 183 3PZ -0.03490 -0.00288 -0.01450 -0.00016 -0.00043 184 4XX 0.00213 0.00082 0.00124 0.00003 0.00000 185 4YY 0.00047 -0.00010 0.00001 0.00001 0.00000 186 4ZZ -0.00210 -0.00084 -0.00107 -0.00001 0.00005 187 4XY -0.00107 -0.00008 -0.00071 0.00001 -0.00002 188 4XZ -0.00041 0.00016 -0.00001 0.00000 0.00001 189 4YZ -0.00051 0.00017 0.00003 -0.00001 -0.00004 76 77 78 79 80 76 4ZZ 0.00110 77 4XY -0.00021 0.00077 78 4XZ -0.00017 0.00002 0.00070 79 4YZ 0.00015 -0.00032 -0.00039 0.00134 80 8 H 1S 0.00568 -0.00595 -0.00815 0.01197 0.21724 81 2S 0.00601 -0.00552 -0.00608 0.01152 0.17508 82 9 C 1S 0.00297 -0.00004 -0.00043 0.00025 0.01228 83 2S -0.00672 0.00009 0.00120 0.00027 -0.02561 84 2PX -0.00035 -0.01330 0.00055 0.00001 0.00303 85 2PY -0.01109 0.00061 0.00204 0.00122 -0.04306 86 2PZ -0.00035 0.00048 0.00043 -0.01310 -0.02281 87 3S -0.00851 0.00172 0.00212 -0.00433 -0.06018 88 3PX 0.00037 -0.00840 0.00081 -0.00212 -0.00164 89 3PY -0.00483 0.00184 0.00050 -0.00016 -0.01990 90 3PZ 0.00040 -0.00254 0.00078 -0.00298 0.00236 91 4XX 0.00033 -0.00007 0.00002 -0.00010 0.00081 92 4YY -0.00011 -0.00013 -0.00013 -0.00007 0.00186 93 4ZZ 0.00033 0.00030 -0.00007 0.00003 0.00087 94 4XY -0.00030 0.00034 -0.00017 -0.00044 -0.00413 95 4XZ -0.00007 0.00017 0.00000 0.00026 0.00003 96 4YZ -0.00003 -0.00044 -0.00026 0.00091 0.00776 97 10 H 1S 0.00086 0.00413 0.00003 -0.00776 -0.02200 98 2S 0.00199 0.00450 -0.00047 -0.00807 -0.02493 99 11 H 1S -0.00063 -0.00001 0.00045 -0.00187 -0.00954 100 2S -0.00081 -0.00060 0.00118 -0.00241 -0.02017 101 12 H 1S -0.00390 0.00110 0.00251 -0.00540 -0.02322 102 2S -0.00647 0.00127 0.00294 -0.00315 -0.02780 103 13 C 1S 0.00006 -0.00019 0.00011 0.00014 -0.00076 104 2S -0.00012 0.00042 -0.00015 -0.00067 0.00121 105 2PX -0.00036 0.00099 -0.00019 0.00117 -0.00236 106 2PY -0.00130 -0.00100 0.00036 0.00007 0.00106 107 2PZ 0.00025 0.00074 -0.00048 -0.00095 0.00145 108 3S -0.00190 0.00316 -0.00127 -0.00103 0.00394 109 3PX -0.00053 0.00054 -0.00016 0.00135 -0.00101 110 3PY -0.00173 -0.00070 0.00043 0.00022 0.00013 111 3PZ -0.00022 0.00025 -0.00036 -0.00098 -0.00072 112 4XX -0.00005 0.00043 -0.00007 0.00011 -0.00012 113 4YY 0.00003 -0.00006 0.00001 -0.00010 -0.00007 114 4ZZ 0.00008 -0.00040 0.00004 0.00011 0.00081 115 4XY -0.00016 -0.00004 0.00014 -0.00020 -0.00086 116 4XZ 0.00002 0.00000 0.00002 -0.00009 -0.00019 117 4YZ 0.00011 0.00006 -0.00013 0.00019 0.00072 118 14 H 1S 0.00005 0.00205 -0.00071 0.00073 -0.00040 119 2S 0.00039 0.00214 -0.00074 0.00096 0.00029 120 15 H 1S 0.00061 -0.00118 0.00007 0.00062 0.00337 121 2S 0.00099 -0.00307 0.00015 0.00105 0.00687 122 16 C 1S -0.00123 -0.00009 0.00097 -0.00088 -0.00724 123 2S 0.00202 0.00010 -0.00212 0.00188 0.01592 124 2PX -0.00498 -0.00083 0.00442 -0.00293 -0.02367 125 2PY 0.00142 0.00141 -0.00173 0.00217 0.01141 126 2PZ 0.00489 0.00066 -0.00494 0.00269 0.02600 127 3S 0.00426 -0.00151 -0.00276 0.00347 0.04112 128 3PX -0.00267 0.00010 0.00257 -0.00249 -0.02444 129 3PY 0.00012 0.00119 -0.00113 0.00223 0.01410 130 3PZ 0.00200 -0.00006 -0.00265 0.00177 0.01727 131 4XX 0.00034 -0.00024 0.00028 0.00002 0.00073 132 4YY -0.00027 0.00006 0.00006 -0.00004 0.00006 133 4ZZ -0.00016 0.00026 -0.00023 -0.00020 -0.00217 134 4XY -0.00007 -0.00006 0.00010 -0.00004 -0.00056 135 4XZ -0.00033 -0.00008 0.00020 0.00006 0.00043 136 4YZ 0.00005 0.00005 -0.00018 0.00002 0.00069 137 17 H 1S -0.00025 -0.00095 0.00152 -0.00018 0.00019 138 2S 0.00050 -0.00209 0.00261 -0.00056 0.00013 139 18 H 1S -0.00164 0.00075 0.00061 -0.00052 -0.00920 140 2S -0.00286 0.00152 0.00015 -0.00176 -0.02202 141 19 C 1S -0.00012 0.00007 -0.00017 0.00003 -0.00011 142 2S 0.00036 -0.00038 0.00037 -0.00012 -0.00046 143 2PX 0.00074 -0.00013 0.00031 0.00002 0.00046 144 2PY 0.00072 -0.00085 0.00048 -0.00029 0.00124 145 2PZ -0.00003 -0.00004 -0.00002 -0.00005 -0.00164 146 3S 0.00060 -0.00040 0.00059 -0.00008 0.00059 147 3PX 0.00013 0.00075 -0.00011 0.00037 0.00268 148 3PY 0.00076 -0.00114 0.00051 -0.00010 0.00270 149 3PZ -0.00071 0.00007 -0.00021 -0.00013 -0.00340 150 4XX -0.00019 0.00006 -0.00005 -0.00002 -0.00036 151 4YY 0.00006 -0.00001 0.00003 0.00001 0.00005 152 4ZZ 0.00007 0.00001 0.00000 0.00002 0.00009 153 4XY -0.00007 0.00009 -0.00002 0.00002 -0.00016 154 4XZ -0.00016 0.00003 -0.00003 -0.00001 -0.00029 155 4YZ -0.00013 0.00014 -0.00003 0.00003 -0.00048 156 20 H 1S 0.00050 -0.00017 0.00018 0.00001 0.00013 157 2S 0.00117 0.00023 0.00015 0.00039 0.00523 158 21 H 1S -0.00097 0.00025 -0.00031 -0.00007 -0.00125 159 2S -0.00196 0.00113 -0.00088 0.00011 -0.00258 160 22 O 1S 0.00067 -0.00020 0.00018 -0.00005 0.00130 161 2S -0.00127 0.00052 -0.00032 -0.00006 -0.00406 162 2PX -0.00346 0.00193 -0.00084 0.00022 -0.00787 163 2PY -0.00045 -0.00018 -0.00034 -0.00009 -0.00129 164 2PZ -0.00451 0.00238 -0.00090 -0.00001 -0.01335 165 3S -0.00241 0.00047 -0.00121 0.00080 0.00048 166 3PX -0.00271 0.00153 -0.00093 0.00048 -0.00364 167 3PY -0.00014 0.00013 -0.00014 -0.00010 -0.00134 168 3PZ -0.00364 0.00237 -0.00098 0.00000 -0.01084 169 4XX 0.00012 -0.00017 0.00017 -0.00007 -0.00012 170 4YY 0.00001 0.00003 0.00002 -0.00007 -0.00052 171 4ZZ 0.00005 0.00013 -0.00009 0.00001 0.00005 172 4XY 0.00014 -0.00008 0.00003 -0.00004 0.00015 173 4XZ 0.00007 -0.00003 0.00004 0.00001 0.00039 174 4YZ 0.00013 -0.00005 -0.00001 0.00001 0.00060 175 23 O 1S -0.00009 0.00039 0.00001 0.00016 -0.00024 176 2S 0.00025 -0.00091 0.00006 -0.00020 0.00104 177 2PX -0.00045 -0.00128 -0.00034 -0.00087 -0.00036 178 2PY 0.00042 -0.00035 0.00013 -0.00017 -0.00029 179 2PZ -0.00152 -0.00076 -0.00058 -0.00064 -0.00077 180 3S 0.00027 -0.00184 0.00001 -0.00139 -0.00178 181 3PX -0.00055 -0.00063 -0.00044 -0.00081 -0.00173 182 3PY 0.00036 -0.00066 0.00009 -0.00040 -0.00055 183 3PZ -0.00104 -0.00052 -0.00047 -0.00035 -0.00012 184 4XX -0.00003 0.00005 0.00001 0.00004 0.00000 185 4YY 0.00003 -0.00008 0.00003 0.00002 0.00012 186 4ZZ 0.00005 0.00003 0.00001 0.00007 0.00016 187 4XY -0.00004 -0.00002 -0.00001 -0.00004 -0.00010 188 4XZ -0.00003 0.00012 0.00000 0.00004 -0.00005 189 4YZ -0.00001 -0.00008 0.00002 -0.00002 0.00007 81 82 83 84 85 81 2S 0.16429 82 9 C 1S 0.01413 2.05282 83 2S -0.02480 -0.06255 0.32755 84 2PX 0.01689 -0.00140 0.00252 0.35514 85 2PY -0.08409 0.00096 0.00036 -0.00139 0.41443 86 2PZ -0.04849 -0.00131 -0.00543 -0.03125 0.00023 87 3S -0.06560 -0.15830 0.24228 0.00290 0.01317 88 3PX 0.00208 0.00113 -0.00315 0.21934 -0.01072 89 3PY -0.03592 0.00251 -0.01345 -0.02696 0.13648 90 3PZ 0.00209 -0.00982 0.03047 0.04209 -0.01215 91 4XX 0.00147 -0.01240 -0.01304 0.00071 -0.00285 92 4YY -0.00152 -0.01693 -0.00309 0.00128 0.01322 93 4ZZ 0.00200 -0.01781 -0.00166 -0.00663 -0.01343 94 4XY -0.00450 -0.00134 0.00254 -0.00125 -0.00160 95 4XZ -0.00047 0.00350 -0.00743 -0.00287 0.00739 96 4YZ 0.00806 0.00175 -0.00281 0.00873 0.00074 97 10 H 1S -0.02493 -0.06046 0.11437 -0.10767 -0.13137 98 2S -0.03128 -0.01307 0.02613 -0.10361 -0.11579 99 11 H 1S -0.01804 0.01202 -0.02505 0.00095 0.03529 100 2S -0.02680 0.01331 -0.02557 0.00975 0.07177 101 12 H 1S -0.02695 -0.00834 0.01853 0.00154 0.03521 102 2S -0.03281 -0.01169 0.02553 -0.00349 0.06912 103 13 C 1S -0.00031 -0.00306 0.00583 0.00800 -0.00176 104 2S 0.00002 0.00645 -0.01548 -0.01868 0.00610 105 2PX 0.00181 -0.00664 0.01796 -0.01459 -0.00154 106 2PY 0.00123 -0.00145 0.00334 0.00706 0.00385 107 2PZ -0.00429 0.01299 -0.03365 -0.02311 0.01219 108 3S 0.00086 0.00807 -0.01543 -0.07166 -0.00867 109 3PX 0.00221 -0.00507 0.01254 -0.00725 0.01113 110 3PY -0.00083 -0.00350 0.00783 0.01741 0.00438 111 3PZ -0.00433 0.00772 -0.01716 -0.00501 0.00144 112 4XX -0.00076 0.00040 -0.00111 -0.00870 0.00080 113 4YY -0.00031 0.00066 -0.00161 -0.00031 0.00172 114 4ZZ 0.00188 -0.00193 0.00383 0.00968 -0.00408 115 4XY -0.00188 0.00036 -0.00095 0.00075 0.00158 116 4XZ -0.00024 0.00028 -0.00057 -0.00042 0.00098 117 4YZ 0.00174 -0.00043 0.00131 -0.00133 -0.00070 118 14 H 1S 0.00019 0.00146 -0.00211 -0.03905 0.00246 119 2S -0.00060 0.00149 -0.00233 -0.03687 -0.00134 120 15 H 1S 0.00973 -0.00765 0.01861 0.02816 -0.01506 121 2S 0.01666 -0.01117 0.02682 0.07207 -0.02253 122 16 C 1S -0.00969 -0.00268 0.00519 0.00449 0.00369 123 2S 0.02215 0.00477 -0.00902 -0.01318 -0.00692 124 2PX -0.04597 -0.00575 0.00900 0.01475 0.01711 125 2PY 0.01666 -0.00392 0.00924 -0.01090 -0.01170 126 2PZ 0.05317 0.00545 -0.01011 -0.01766 -0.01848 127 3S 0.05161 0.01276 -0.02471 -0.01192 -0.02743 128 3PX -0.03546 -0.00401 0.00652 0.00231 0.02113 129 3PY 0.01671 -0.00322 0.00783 -0.02237 -0.00754 130 3PZ 0.03123 0.00300 -0.00542 0.00005 -0.01411 131 4XX 0.00122 -0.00003 0.00016 0.00104 -0.00096 132 4YY -0.00009 -0.00013 0.00028 -0.00171 0.00189 133 4ZZ -0.00316 -0.00007 -0.00015 0.00005 -0.00125 134 4XY -0.00134 0.00012 -0.00054 0.00063 -0.00033 135 4XZ -0.00063 -0.00034 0.00061 0.00073 0.00126 136 4YZ 0.00166 -0.00016 0.00069 0.00022 -0.00093 137 17 H 1S -0.00467 -0.00129 0.00194 0.00672 -0.00025 138 2S -0.00455 -0.00202 0.00358 0.02594 -0.00482 139 18 H 1S -0.02129 -0.00055 0.00025 -0.00219 0.00239 140 2S -0.03595 -0.00112 0.00004 0.00425 0.00404 141 19 C 1S 0.00008 -0.00021 0.00037 -0.00255 0.00074 142 2S -0.00106 0.00045 -0.00093 0.01070 -0.00231 143 2PX -0.00132 0.00019 0.00090 0.00184 -0.00183 144 2PY 0.00019 -0.00002 -0.00104 0.01261 -0.00063 145 2PZ 0.00139 0.00044 0.00038 0.00407 0.00065 146 3S -0.00065 0.00163 -0.00175 0.00664 -0.00142 147 3PX 0.00264 0.00074 -0.00010 -0.02492 0.00074 148 3PY 0.00379 0.00013 -0.00005 0.01586 -0.00147 149 3PZ -0.00048 0.00020 -0.00051 0.00434 0.00234 150 4XX -0.00001 -0.00009 -0.00044 -0.00044 0.00025 151 4YY -0.00008 0.00010 0.00015 -0.00024 0.00000 152 4ZZ -0.00007 -0.00004 0.00045 -0.00040 0.00004 153 4XY -0.00016 0.00002 0.00011 -0.00120 0.00009 154 4XZ 0.00016 -0.00017 -0.00039 -0.00042 0.00028 155 4YZ 0.00036 0.00001 0.00058 -0.00207 -0.00005 156 20 H 1S 0.00040 0.00050 0.00107 0.00437 -0.00073 157 2S 0.00336 0.00031 0.00287 -0.01398 -0.00267 158 21 H 1S 0.00030 -0.00043 -0.00223 -0.00288 0.00129 159 2S 0.00182 -0.00064 -0.00290 -0.02268 0.00476 160 22 O 1S -0.00056 0.00017 -0.00032 0.00064 0.00007 161 2S -0.00094 0.00030 -0.00040 -0.00314 0.00067 162 2PX 0.00138 -0.00062 -0.00050 -0.02007 0.00058 163 2PY 0.00569 -0.00034 0.00148 -0.00167 0.00222 164 2PZ 0.00826 -0.00118 0.00070 -0.02971 0.00332 165 3S 0.00858 -0.00277 0.00563 0.00737 -0.00386 166 3PX 0.00378 -0.00096 0.00147 -0.01782 0.00060 167 3PY 0.00261 0.00088 -0.00020 -0.00990 0.00307 168 3PZ 0.00333 -0.00123 0.00051 -0.03369 0.00485 169 4XX 0.00019 0.00038 -0.00036 0.00242 -0.00028 170 4YY -0.00103 0.00014 -0.00032 0.00037 0.00024 171 4ZZ -0.00066 0.00034 -0.00016 -0.00314 0.00064 172 4XY -0.00023 0.00004 -0.00003 0.00089 -0.00007 173 4XZ 0.00027 0.00003 -0.00005 -0.00067 0.00015 174 4YZ -0.00033 0.00007 0.00007 0.00048 -0.00010 175 23 O 1S -0.00051 -0.00016 0.00196 -0.00628 -0.00032 176 2S 0.00232 0.00099 -0.00335 0.01490 0.00050 177 2PX 0.00181 0.00076 -0.01200 0.02456 0.00147 178 2PY 0.00247 0.00049 -0.00001 0.00756 -0.00365 179 2PZ -0.00436 -0.00063 -0.01548 0.01403 0.00533 180 3S -0.00258 -0.00252 -0.00867 0.03774 0.00003 181 3PX -0.00070 -0.00044 -0.00850 0.01225 0.00192 182 3PY 0.00096 -0.00028 -0.00156 0.01625 -0.00301 183 3PZ -0.00156 -0.00024 -0.00918 0.00683 0.00427 184 4XX -0.00020 0.00010 -0.00042 -0.00075 0.00008 185 4YY 0.00029 -0.00004 0.00018 0.00183 -0.00015 186 4ZZ 0.00056 -0.00011 0.00126 -0.00155 -0.00018 187 4XY -0.00003 0.00000 -0.00055 0.00050 0.00025 188 4XZ -0.00015 -0.00013 0.00040 -0.00269 0.00003 189 4YZ -0.00010 0.00002 -0.00061 0.00133 0.00015 86 87 88 89 90 86 2PZ 0.40212 87 3S 0.04226 0.23665 88 3PX 0.03526 0.00652 0.14682 89 3PY -0.00083 0.00804 -0.02135 0.05806 90 3PZ 0.12272 0.02201 0.04331 -0.01310 0.05818 91 4XX 0.00347 -0.00858 0.00095 -0.00047 0.00024 92 4YY 0.00403 -0.00280 0.00121 0.00303 0.00086 93 4ZZ -0.00166 0.00017 -0.00369 -0.00273 -0.00118 94 4XY 0.00728 0.00508 0.00039 0.00047 0.00152 95 4XZ -0.00687 -0.00603 -0.00244 0.00263 -0.00329 96 4YZ -0.01435 -0.00535 0.00323 -0.00013 -0.00261 97 10 H 1S 0.20427 0.11163 -0.03751 -0.03856 0.06086 98 2S 0.18743 0.05136 -0.03641 -0.02570 0.04161 99 11 H 1S 0.02659 -0.05395 0.00252 0.00017 0.01405 100 2S 0.04541 -0.05132 0.00957 0.00649 0.02119 101 12 H 1S -0.00164 0.05322 -0.00063 0.03275 0.00183 102 2S -0.01169 0.05941 -0.00552 0.04660 -0.00343 103 13 C 1S -0.01006 0.00444 0.00641 -0.00522 -0.00358 104 2S 0.02653 -0.01030 -0.01376 0.00969 0.00673 105 2PX -0.04034 -0.01306 -0.02222 -0.01513 0.00044 106 2PY -0.00505 -0.01032 0.00644 0.00585 0.00697 107 2PZ 0.03951 -0.02962 -0.01984 0.03845 0.01134 108 3S 0.03254 0.01325 -0.04952 0.02283 -0.00728 109 3PX -0.03981 -0.00855 -0.01467 -0.00355 -0.00516 110 3PY -0.01674 0.00847 0.01147 0.00722 0.00016 111 3PZ 0.02931 -0.00547 -0.00461 0.01771 0.00544 112 4XX -0.00240 -0.00076 -0.00586 0.00178 -0.00163 113 4YY 0.00373 -0.00258 0.00026 0.00013 0.00133 114 4ZZ -0.00456 0.00336 0.00567 -0.00314 -0.00042 115 4XY 0.00273 0.00144 0.00150 0.00105 -0.00007 116 4XZ 0.00335 -0.00060 0.00016 -0.00100 0.00128 117 4YZ -0.00275 0.00064 -0.00078 -0.00167 -0.00106 118 14 H 1S -0.01315 -0.01502 -0.03448 0.00226 -0.00080 119 2S -0.01425 -0.01375 -0.02833 0.00082 -0.00005 120 15 H 1S -0.01740 0.02092 0.01982 -0.02578 -0.00544 121 2S -0.02835 0.02507 0.04661 -0.03336 -0.00233 122 16 C 1S -0.00385 0.01311 0.00380 0.00348 -0.00236 123 2S 0.00530 -0.02268 -0.00986 -0.00517 0.00299 124 2PX -0.00024 0.06531 0.02459 0.01162 -0.01822 125 2PY -0.02809 0.01719 -0.01252 -0.00779 -0.01600 126 2PZ -0.00080 -0.04681 -0.01384 -0.02513 0.00412 127 3S 0.02149 -0.06191 -0.01099 -0.02380 0.01167 128 3PX 0.00157 0.03593 0.00871 0.01073 -0.01061 129 3PY -0.02813 0.01390 -0.01969 0.00107 -0.01567 130 3PZ 0.00023 -0.02411 -0.00260 -0.01505 0.00319 131 4XX 0.00004 -0.00046 0.00163 -0.00205 0.00065 132 4YY 0.00034 0.00085 -0.00143 0.00180 0.00018 133 4ZZ -0.00056 0.00166 -0.00045 0.00058 -0.00151 134 4XY 0.00079 0.00174 0.00133 0.00012 -0.00093 135 4XZ 0.00052 0.00292 0.00088 0.00124 -0.00014 136 4YZ -0.00099 0.00025 0.00013 -0.00139 -0.00026 137 17 H 1S -0.00058 0.02356 0.01370 -0.00497 -0.00836 138 2S 0.00549 0.02297 0.02957 -0.00938 0.00074 139 18 H 1S -0.00167 0.01612 -0.00419 0.01296 -0.00566 140 2S 0.00328 0.02477 0.00014 0.01710 -0.00732 141 19 C 1S -0.00129 0.00094 -0.00299 0.00022 -0.00183 142 2S 0.00345 0.00127 0.01039 -0.00173 0.00465 143 2PX -0.00043 0.00187 0.00523 -0.00230 0.00312 144 2PY 0.00513 -0.00091 0.00692 -0.00236 0.00256 145 2PZ -0.00103 -0.00741 0.00286 0.00161 0.00213 146 3S 0.00526 0.00125 0.00937 -0.00196 0.00541 147 3PX -0.00664 0.00035 -0.01783 0.00139 -0.00727 148 3PY 0.00357 -0.00330 0.00997 -0.00365 0.00533 149 3PZ -0.00295 0.00190 -0.00053 0.00216 -0.00403 150 4XX -0.00041 0.00161 -0.00123 0.00034 -0.00156 151 4YY -0.00017 -0.00058 0.00008 -0.00009 0.00036 152 4ZZ -0.00036 -0.00114 0.00005 -0.00003 0.00055 153 4XY -0.00047 -0.00034 -0.00088 -0.00002 -0.00038 154 4XZ -0.00030 0.00143 -0.00114 0.00035 -0.00146 155 4YZ -0.00072 -0.00193 -0.00131 -0.00034 0.00071 156 20 H 1S 0.00111 -0.00791 0.00602 -0.00032 0.00599 157 2S -0.00045 -0.01359 -0.00450 -0.00105 0.00647 158 21 H 1S -0.00121 0.00698 -0.00701 0.00194 -0.00765 159 2S -0.01121 0.01046 -0.02740 0.00599 -0.02103 160 22 O 1S 0.00055 -0.00149 0.00036 0.00011 0.00205 161 2S -0.00034 0.00641 -0.00155 0.00105 -0.00568 162 2PX -0.01189 0.00852 -0.02170 0.00217 -0.01802 163 2PY 0.00108 -0.00834 -0.00126 0.00103 0.00502 164 2PZ -0.01574 -0.01136 -0.03542 -0.00042 -0.01214 165 3S -0.00662 0.00587 0.00152 -0.00014 -0.00464 166 3PX -0.01388 0.00557 -0.02051 0.00226 -0.01528 167 3PY -0.00115 -0.00721 -0.00685 0.00142 0.00110 168 3PZ -0.01600 -0.00620 -0.03489 0.00287 -0.01449 169 4XX 0.00143 -0.00044 0.00213 -0.00082 0.00124 170 4YY 0.00065 0.00061 0.00047 0.00010 0.00001 171 4ZZ -0.00098 -0.00001 -0.00210 0.00084 -0.00107 172 4XY 0.00058 -0.00006 0.00107 -0.00008 0.00071 173 4XZ -0.00021 -0.00034 -0.00041 -0.00016 -0.00001 174 4YZ 0.00010 0.00041 0.00051 0.00018 -0.00003 175 23 O 1S -0.00258 0.00144 -0.00170 -0.00117 -0.00120 176 2S 0.00319 -0.00728 0.00501 0.00105 0.00429 177 2PX 0.00916 0.02295 0.00606 0.00431 -0.01172 178 2PY 0.00455 0.00488 0.01112 -0.00434 0.00846 179 2PZ -0.00171 0.05105 -0.00746 0.01535 -0.03938 180 3S 0.02600 -0.00296 0.01930 0.00177 0.00850 181 3PX 0.00782 0.01867 -0.00007 0.00418 -0.01153 182 3PY 0.01028 0.00433 0.01577 -0.00375 0.00898 183 3PZ -0.00549 0.03326 -0.00944 0.01007 -0.02901 184 4XX -0.00040 0.00091 -0.00020 0.00041 -0.00044 185 4YY -0.00016 0.00034 0.00150 -0.00035 0.00067 186 4ZZ -0.00168 -0.00145 -0.00106 -0.00060 0.00020 187 4XY 0.00059 0.00080 -0.00012 0.00034 -0.00044 188 4XZ -0.00094 0.00037 -0.00182 0.00029 -0.00077 189 4YZ 0.00008 0.00217 0.00051 0.00048 -0.00129 91 92 93 94 95 91 4XX 0.00073 92 4YY 0.00012 0.00115 93 4ZZ 0.00023 -0.00055 0.00110 94 4XY -0.00013 -0.00010 0.00021 0.00077 95 4XZ 0.00011 0.00028 -0.00017 -0.00002 0.00070 96 4YZ -0.00002 0.00006 -0.00015 -0.00032 0.00039 97 10 H 1S -0.00203 -0.00398 0.00567 0.00596 -0.00814 98 2S 0.00088 -0.00348 0.00600 0.00552 -0.00607 99 11 H 1S -0.00033 0.00812 -0.00390 -0.00110 0.00251 100 2S 0.00003 0.00887 -0.00647 -0.00127 0.00294 101 12 H 1S -0.00046 -0.00128 -0.00063 0.00001 0.00045 102 2S -0.00112 -0.00111 -0.00081 0.00060 0.00118 103 13 C 1S -0.00080 0.00084 -0.00123 0.00009 0.00097 104 2S 0.00130 -0.00166 0.00202 -0.00010 -0.00212 105 2PX -0.00055 0.00297 -0.00498 0.00083 0.00441 106 2PY -0.00089 0.00122 -0.00142 0.00141 0.00173 107 2PZ 0.00258 -0.00318 0.00489 -0.00065 -0.00494 108 3S 0.00150 -0.00463 0.00426 0.00151 -0.00276 109 3PX -0.00067 0.00173 -0.00267 -0.00011 0.00257 110 3PY -0.00085 -0.00016 -0.00012 0.00119 0.00113 111 3PZ 0.00143 -0.00177 0.00201 0.00006 -0.00265 112 4XX -0.00001 -0.00013 0.00034 0.00024 0.00028 113 4YY 0.00005 0.00035 -0.00027 -0.00006 0.00006 114 4ZZ -0.00011 -0.00012 -0.00016 -0.00026 -0.00023 115 4XY 0.00001 0.00008 0.00007 -0.00006 -0.00010 116 4XZ 0.00005 0.00025 -0.00033 0.00008 0.00020 117 4YZ -0.00009 -0.00006 -0.00005 0.00005 0.00018 118 14 H 1S 0.00050 0.00001 -0.00025 0.00095 0.00152 119 2S 0.00001 0.00008 0.00050 0.00208 0.00261 120 15 H 1S -0.00086 0.00025 -0.00164 -0.00076 0.00061 121 2S -0.00103 0.00042 -0.00286 -0.00152 0.00015 122 16 C 1S -0.00035 -0.00016 0.00006 0.00019 0.00011 123 2S 0.00054 0.00029 -0.00012 -0.00042 -0.00015 124 2PX -0.00036 0.00029 -0.00036 -0.00099 -0.00019 125 2PY 0.00008 -0.00184 0.00130 -0.00100 -0.00036 126 2PZ 0.00076 -0.00088 0.00025 -0.00074 -0.00048 127 3S 0.00171 0.00200 -0.00190 -0.00316 -0.00127 128 3PX -0.00035 0.00052 -0.00053 -0.00054 -0.00016 129 3PY -0.00006 -0.00223 0.00173 -0.00070 -0.00043 130 3PZ 0.00046 -0.00037 -0.00022 -0.00025 -0.00036 131 4XX 0.00006 0.00001 -0.00005 -0.00043 -0.00007 132 4YY 0.00000 -0.00009 0.00003 0.00006 0.00001 133 4ZZ -0.00007 0.00003 0.00008 0.00040 0.00004 134 4XY 0.00001 -0.00007 0.00016 -0.00004 -0.00014 135 4XZ -0.00001 -0.00004 0.00002 0.00000 0.00002 136 4YZ -0.00005 0.00002 -0.00011 0.00006 0.00013 137 17 H 1S 0.00027 -0.00023 0.00005 -0.00205 -0.00071 138 2S 0.00023 -0.00045 0.00039 -0.00214 -0.00074 139 18 H 1S -0.00017 0.00009 0.00061 0.00118 0.00007 140 2S -0.00039 -0.00010 0.00099 0.00307 0.00015 141 19 C 1S -0.00009 0.00002 -0.00012 -0.00007 -0.00017 142 2S 0.00005 -0.00008 0.00036 0.00038 0.00037 143 2PX 0.00001 0.00020 0.00074 0.00013 0.00031 144 2PY 0.00017 -0.00003 -0.00072 -0.00085 -0.00048 145 2PZ 0.00037 0.00024 -0.00003 0.00004 -0.00002 146 3S 0.00004 -0.00007 0.00060 0.00040 0.00059 147 3PX 0.00007 -0.00005 0.00013 -0.00075 -0.00012 148 3PY 0.00030 0.00019 -0.00076 -0.00114 -0.00051 149 3PZ 0.00023 -0.00008 -0.00071 -0.00007 -0.00021 150 4XX 0.00007 -0.00006 -0.00019 -0.00006 -0.00005 151 4YY -0.00007 0.00001 0.00006 0.00001 0.00003 152 4ZZ 0.00000 0.00006 0.00007 -0.00001 0.00000 153 4XY -0.00005 -0.00001 0.00007 0.00009 0.00002 154 4XZ 0.00000 -0.00009 -0.00016 -0.00003 -0.00003 155 4YZ -0.00005 0.00002 0.00013 0.00014 0.00003 156 20 H 1S 0.00017 0.00029 0.00050 0.00017 0.00019 157 2S 0.00001 0.00042 0.00117 -0.00023 0.00015 158 21 H 1S 0.00009 -0.00041 -0.00097 -0.00025 -0.00031 159 2S 0.00027 -0.00060 -0.00196 -0.00113 -0.00088 160 22 O 1S 0.00009 0.00005 -0.00009 -0.00039 0.00001 161 2S -0.00030 -0.00012 0.00025 0.00091 0.00006 162 2PX 0.00010 -0.00069 -0.00045 0.00128 -0.00034 163 2PY 0.00007 0.00036 -0.00042 -0.00035 -0.00013 164 2PZ -0.00015 -0.00069 -0.00152 0.00076 -0.00058 165 3S -0.00071 -0.00057 0.00027 0.00184 0.00001 166 3PX 0.00000 -0.00055 -0.00055 0.00063 -0.00044 167 3PY 0.00011 0.00039 -0.00036 -0.00066 -0.00009 168 3PZ -0.00016 -0.00043 -0.00104 0.00052 -0.00047 169 4XX 0.00003 0.00000 -0.00003 -0.00005 0.00001 170 4YY 0.00001 0.00000 0.00003 0.00008 0.00003 171 4ZZ -0.00001 0.00005 0.00005 -0.00003 0.00001 172 4XY -0.00001 0.00002 0.00004 -0.00002 0.00001 173 4XZ 0.00000 0.00001 -0.00003 -0.00012 0.00000 174 4YZ 0.00001 0.00004 0.00001 -0.00008 -0.00002 175 23 O 1S 0.00003 0.00028 0.00067 0.00019 0.00018 176 2S 0.00029 -0.00039 -0.00127 -0.00052 -0.00032 177 2PX 0.00189 -0.00082 -0.00346 -0.00193 -0.00084 178 2PY 0.00082 0.00040 0.00045 -0.00018 0.00034 179 2PZ 0.00109 -0.00148 -0.00451 -0.00238 -0.00090 180 3S 0.00056 -0.00028 -0.00241 -0.00047 -0.00121 181 3PX 0.00131 -0.00044 -0.00271 -0.00153 -0.00093 182 3PY 0.00067 0.00032 0.00014 0.00013 0.00014 183 3PZ 0.00086 -0.00085 -0.00364 -0.00237 -0.00098 184 4XX -0.00003 -0.00010 0.00012 0.00017 0.00017 185 4YY 0.00004 0.00003 0.00001 -0.00003 0.00002 186 4ZZ -0.00004 0.00006 0.00005 -0.00013 -0.00009 187 4XY 0.00009 -0.00003 -0.00014 -0.00008 -0.00003 188 4XZ -0.00007 -0.00002 0.00007 0.00003 0.00004 189 4YZ 0.00002 -0.00009 -0.00013 -0.00005 0.00001 96 97 98 99 100 96 4YZ 0.00134 97 10 H 1S -0.01198 0.21724 98 2S -0.01152 0.17508 0.16429 99 11 H 1S 0.00540 -0.02322 -0.02696 0.21689 100 2S 0.00316 -0.02780 -0.03281 0.17480 0.16313 101 12 H 1S 0.00187 -0.00954 -0.01804 0.00167 -0.00097 102 2S 0.00241 -0.02017 -0.02680 -0.00097 -0.00327 103 13 C 1S 0.00088 -0.00724 -0.00969 0.01192 0.01495 104 2S -0.00188 0.01592 0.02215 -0.02350 -0.02651 105 2PX 0.00294 -0.02366 -0.04596 0.02590 0.05280 106 2PY 0.00218 -0.01142 -0.01669 0.03152 0.05874 107 2PZ -0.00270 0.02600 0.05317 -0.02255 -0.04427 108 3S -0.00347 0.04112 0.05161 -0.07034 -0.07135 109 3PX 0.00249 -0.02444 -0.03546 0.02243 0.03188 110 3PY 0.00223 -0.01411 -0.01673 0.00898 0.01737 111 3PZ -0.00177 0.01728 0.03123 -0.01991 -0.02753 112 4XX -0.00002 0.00073 0.00122 -0.00107 -0.00228 113 4YY 0.00004 0.00006 -0.00009 0.00654 0.00714 114 4ZZ 0.00020 -0.00217 -0.00316 -0.00226 -0.00258 115 4XY -0.00004 0.00056 0.00134 0.00353 0.00143 116 4XZ -0.00006 0.00042 -0.00063 0.00070 0.00284 117 4YZ 0.00002 -0.00069 -0.00166 -0.00328 -0.00149 118 14 H 1S 0.00018 0.00019 -0.00468 -0.00866 -0.00364 119 2S 0.00057 0.00012 -0.00455 -0.00561 -0.00187 120 15 H 1S 0.00052 -0.00920 -0.02130 -0.01313 -0.00817 121 2S 0.00176 -0.02202 -0.03595 -0.01111 -0.00323 122 16 C 1S -0.00014 -0.00076 -0.00031 -0.00735 -0.00920 123 2S 0.00067 0.00122 0.00002 0.01455 0.01851 124 2PX -0.00117 -0.00236 0.00181 -0.00327 -0.01492 125 2PY 0.00007 -0.00106 -0.00123 -0.03619 -0.05935 126 2PZ 0.00095 0.00145 -0.00429 0.00279 0.01378 127 3S 0.00103 0.00393 0.00086 0.04866 0.05329 128 3PX -0.00135 -0.00100 0.00221 0.00062 -0.00390 129 3PY 0.00022 -0.00013 0.00083 -0.03681 -0.04916 130 3PZ 0.00098 -0.00072 -0.00433 0.00265 0.00732 131 4XX -0.00011 -0.00012 -0.00076 -0.00016 0.00001 132 4YY 0.00010 -0.00007 -0.00031 -0.00012 0.00025 133 4ZZ -0.00011 0.00081 0.00187 -0.00078 -0.00199 134 4XY -0.00020 0.00086 0.00188 -0.00162 -0.00254 135 4XZ 0.00009 -0.00019 -0.00024 -0.00031 -0.00110 136 4YZ 0.00019 -0.00072 -0.00174 0.00123 0.00178 137 17 H 1S -0.00073 -0.00040 0.00018 -0.00553 -0.01301 138 2S -0.00096 0.00028 -0.00060 -0.01238 -0.01781 139 18 H 1S -0.00062 0.00337 0.00973 -0.00710 -0.01833 140 2S -0.00105 0.00687 0.01666 -0.01349 -0.02634 141 19 C 1S -0.00003 -0.00011 0.00008 0.00010 0.00086 142 2S 0.00012 -0.00046 -0.00106 -0.00067 -0.00313 143 2PX -0.00002 0.00046 -0.00132 0.00114 -0.00343 144 2PY -0.00028 -0.00124 -0.00019 -0.00163 0.00631 145 2PZ 0.00005 -0.00164 0.00139 0.00106 0.00331 146 3S 0.00008 0.00059 -0.00064 -0.00023 -0.00302 147 3PX -0.00037 0.00267 0.00264 0.00044 -0.00209 148 3PY -0.00010 -0.00270 -0.00379 0.00108 0.00436 149 3PZ 0.00013 -0.00340 -0.00048 -0.00048 0.00069 150 4XX 0.00002 -0.00036 -0.00001 -0.00008 -0.00033 151 4YY -0.00001 0.00005 -0.00007 0.00007 0.00029 152 4ZZ -0.00002 0.00009 -0.00007 0.00010 0.00030 153 4XY 0.00002 0.00016 0.00016 -0.00008 0.00018 154 4XZ 0.00001 -0.00029 0.00016 -0.00028 -0.00021 155 4YZ 0.00003 0.00048 -0.00036 0.00034 -0.00030 156 20 H 1S -0.00001 0.00013 0.00040 0.00047 0.00154 157 2S -0.00039 0.00523 0.00336 0.00051 0.00165 158 21 H 1S 0.00007 -0.00125 0.00030 -0.00109 -0.00100 159 2S -0.00011 -0.00258 0.00181 -0.00069 -0.00061 160 22 O 1S -0.00016 -0.00024 -0.00051 0.00034 0.00124 161 2S 0.00020 0.00104 0.00232 -0.00088 -0.00302 162 2PX 0.00087 -0.00036 0.00181 -0.00065 -0.00815 163 2PY -0.00017 0.00029 -0.00247 0.00349 0.00103 164 2PZ 0.00064 -0.00077 -0.00436 0.00569 -0.00003 165 3S 0.00139 -0.00178 -0.00258 -0.00296 -0.00581 166 3PX 0.00081 -0.00173 -0.00070 -0.00011 -0.00565 167 3PY -0.00040 0.00055 -0.00096 0.00390 0.00233 168 3PZ 0.00035 -0.00012 -0.00156 0.00487 -0.00050 169 4XX -0.00004 0.00000 -0.00020 -0.00010 0.00025 170 4YY -0.00002 0.00012 0.00029 0.00003 -0.00002 171 4ZZ -0.00007 0.00016 0.00056 0.00005 -0.00007 172 4XY -0.00004 0.00010 0.00003 -0.00015 -0.00003 173 4XZ -0.00004 -0.00005 -0.00015 -0.00001 0.00015 174 4YZ -0.00002 -0.00007 0.00010 0.00004 0.00035 175 23 O 1S 0.00005 0.00130 -0.00056 0.00125 -0.00308 176 2S 0.00006 -0.00406 -0.00094 -0.00261 0.00678 177 2PX -0.00022 -0.00787 0.00138 -0.00526 -0.00002 178 2PY -0.00009 0.00130 -0.00569 0.00239 -0.01303 179 2PZ 0.00001 -0.01334 0.00825 -0.00184 0.00161 180 3S -0.00080 0.00048 0.00858 -0.00516 0.01142 181 3PX -0.00048 -0.00364 0.00377 -0.00310 0.00016 182 3PY -0.00010 0.00135 -0.00262 0.00103 -0.00824 183 3PZ 0.00000 -0.01084 0.00332 0.00062 0.00427 184 4XX 0.00007 -0.00012 0.00019 -0.00048 -0.00078 185 4YY 0.00007 -0.00052 -0.00103 0.00063 -0.00041 186 4ZZ -0.00001 0.00005 -0.00066 0.00014 0.00015 187 4XY -0.00004 -0.00015 0.00023 -0.00034 -0.00006 188 4XZ -0.00001 0.00039 0.00027 0.00031 -0.00008 189 4YZ 0.00001 -0.00060 0.00033 -0.00055 -0.00024 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 0.01380 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 0.00267 0.00734 0.00065 -0.00479 -0.00274 112 4XX -0.00016 0.00001 -0.01716 -0.00165 0.01425 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 -0.00109 -0.00087 0.00221 0.01147 117 4YZ -0.00123 -0.00178 -0.00108 0.00202 -0.00120 118 14 H 1S -0.00554 -0.01301 -0.05287 0.10266 0.24470 119 2S -0.01239 -0.01781 -0.00681 0.02188 0.21797 120 15 H 1S -0.00709 -0.01833 -0.05232 0.10153 -0.05700 121 2S -0.01348 -0.02633 -0.00563 0.02059 -0.05730 122 16 C 1S 0.01192 0.01495 0.01005 -0.01959 0.00333 123 2S -0.02350 -0.02651 -0.01959 0.03093 -0.00748 124 2PX 0.02591 0.05281 0.00332 -0.00746 0.00232 125 2PY -0.03150 -0.05871 0.06220 -0.12851 0.00262 126 2PZ -0.02255 -0.04427 -0.00193 0.00415 -0.00518 127 3S -0.07034 -0.07135 0.00743 0.01044 -0.00700 128 3PX 0.02244 0.03189 0.00123 -0.00546 -0.00955 129 3PY -0.00897 -0.01735 0.01339 -0.04076 -0.01498 130 3PZ -0.01991 -0.02752 -0.00140 0.00468 0.00255 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 -0.00354 -0.00143 0.00028 -0.00034 -0.01106 135 4XZ 0.00070 0.00284 0.00003 -0.00021 -0.00041 136 4YZ 0.00328 0.00149 -0.00016 0.00015 -0.00058 137 17 H 1S -0.00866 -0.00363 0.00849 -0.02092 -0.02233 138 2S -0.00561 -0.00187 0.01082 -0.02314 -0.03249 139 18 H 1S -0.01313 -0.00818 0.00750 -0.01927 0.00768 140 2S -0.01112 -0.00323 0.00828 -0.01896 0.02007 141 19 C 1S 0.00010 0.00086 -0.00054 0.00085 -0.00145 142 2S -0.00066 -0.00313 0.00146 -0.00316 0.00494 143 2PX 0.00114 -0.00343 0.00150 -0.00258 0.00379 144 2PY 0.00164 -0.00631 -0.00098 0.00132 -0.00601 145 2PZ 0.00106 0.00331 -0.00051 0.00143 -0.00241 146 3S -0.00023 -0.00303 0.00214 -0.00368 0.00725 147 3PX 0.00044 -0.00209 -0.00085 0.00243 -0.00253 148 3PY -0.00108 -0.00436 -0.00014 0.00061 -0.00592 149 3PZ -0.00048 0.00069 -0.00081 0.00134 -0.00148 150 4XX -0.00008 -0.00033 -0.00030 0.00069 -0.00092 151 4YY 0.00007 0.00029 0.00022 -0.00059 0.00082 152 4ZZ 0.00010 0.00030 -0.00011 0.00020 -0.00015 153 4XY 0.00008 -0.00018 -0.00013 -0.00007 0.00021 154 4XZ -0.00028 -0.00021 -0.00006 0.00001 -0.00004 155 4YZ -0.00034 0.00030 -0.00009 0.00026 0.00002 156 20 H 1S 0.00047 0.00154 0.00011 0.00010 0.00003 157 2S 0.00051 0.00165 -0.00052 0.00167 -0.00244 158 21 H 1S -0.00109 -0.00100 -0.00114 0.00218 -0.00313 159 2S -0.00069 -0.00061 -0.00344 0.00717 -0.01062 160 22 O 1S 0.00125 -0.00309 0.00015 0.00042 -0.00037 161 2S -0.00261 0.00678 -0.00021 -0.00070 0.00066 162 2PX -0.00527 -0.00002 -0.00393 0.00729 -0.00858 163 2PY -0.00239 0.01305 0.00083 0.00074 0.00008 164 2PZ -0.00185 0.00162 -0.00361 0.00760 -0.00807 165 3S -0.00517 0.01143 -0.00062 -0.00499 0.00697 166 3PX -0.00311 0.00016 -0.00366 0.00589 -0.00780 167 3PY -0.00103 0.00825 0.00033 0.00159 -0.00074 168 3PZ 0.00061 0.00428 -0.00369 0.00831 -0.00906 169 4XX -0.00048 -0.00078 0.00027 -0.00037 0.00026 170 4YY 0.00063 -0.00041 0.00008 0.00010 -0.00004 171 4ZZ 0.00015 0.00015 -0.00004 0.00041 -0.00041 172 4XY 0.00034 0.00006 0.00015 -0.00024 0.00029 173 4XZ 0.00032 -0.00008 0.00001 0.00003 0.00002 174 4YZ 0.00055 0.00024 0.00000 -0.00006 -0.00011 175 23 O 1S 0.00034 0.00124 0.00044 -0.00157 0.00371 176 2S -0.00088 -0.00302 -0.00137 0.00300 -0.00679 177 2PX -0.00065 -0.00815 -0.00296 0.01008 -0.01532 178 2PY -0.00349 -0.00103 0.00165 0.00188 0.00018 179 2PZ 0.00569 -0.00002 0.00003 -0.00151 -0.00340 180 3S -0.00296 -0.00581 -0.00055 0.01055 -0.02855 181 3PX -0.00010 -0.00565 -0.00206 0.00959 -0.01531 182 3PY -0.00390 -0.00233 0.00172 0.00106 -0.00127 183 3PZ 0.00487 -0.00050 -0.00059 -0.00081 -0.00060 184 4XX -0.00010 0.00025 0.00012 -0.00090 0.00191 185 4YY 0.00003 -0.00002 -0.00010 -0.00042 0.00058 186 4ZZ 0.00005 -0.00007 -0.00034 -0.00011 0.00008 187 4XY 0.00015 0.00003 -0.00009 0.00065 -0.00087 188 4XZ -0.00001 0.00015 -0.00013 -0.00010 0.00037 189 4YZ -0.00004 -0.00035 0.00005 -0.00045 0.00045 106 107 108 109 110 106 2PY 0.38112 107 2PZ 0.00398 0.40015 108 3S 0.00449 0.02952 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 0.01102 0.00061 0.00655 -0.00340 113 4YY 0.01525 0.00029 -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 -0.00894 0.00055 0.00512 -0.00077 117 4YZ -0.00052 -0.01458 0.00172 -0.00046 -0.00034 118 14 H 1S -0.08048 0.06949 0.08698 0.11388 -0.04155 119 2S -0.06587 0.06408 0.00977 0.09998 -0.03170 120 15 H 1S -0.09041 -0.24610 0.07881 -0.02311 -0.04110 121 2S -0.07742 -0.22661 -0.00346 -0.02449 -0.03433 122 16 C 1S -0.06220 -0.00196 0.00743 0.00123 -0.01339 123 2S 0.12851 0.00420 0.01043 -0.00547 0.04076 124 2PX -0.00258 -0.00518 -0.00698 -0.00955 0.01500 125 2PY -0.31517 0.00028 -0.12405 -0.00029 -0.14739 126 2PZ -0.00041 0.00448 0.00171 0.00000 -0.00996 127 3S 0.12405 0.00174 -0.02347 -0.00318 0.02727 128 3PX 0.00031 0.00001 -0.00318 -0.00936 0.00758 129 3PY -0.14740 0.00991 -0.02728 -0.00757 -0.06679 130 3PZ -0.00430 -0.00656 0.00286 0.00269 -0.00692 131 4XX -0.00739 -0.00084 -0.00733 -0.00053 -0.00364 132 4YY 0.00832 -0.00005 0.01334 0.00060 0.00464 133 4ZZ -0.00779 -0.00006 -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 0.00019 137 17 H 1S -0.02680 -0.00814 -0.03329 -0.01771 -0.01206 138 2S -0.05106 -0.01880 -0.03855 -0.02212 -0.01847 139 18 H 1S -0.02963 0.02137 -0.02029 0.00206 -0.01691 140 2S -0.05421 0.03576 -0.01040 0.00787 -0.02235 141 19 C 1S -0.00079 0.00008 0.00408 -0.00122 -0.00091 142 2S 0.00162 -0.00042 -0.01163 0.00216 0.00357 143 2PX 0.00212 0.00053 -0.01697 0.00153 0.00550 144 2PY -0.00249 -0.00263 0.00749 -0.00583 -0.00294 145 2PZ -0.00040 -0.00198 0.00016 -0.00061 -0.00067 146 3S 0.00447 -0.00090 -0.01288 0.00264 0.00542 147 3PX 0.00088 0.00502 0.00459 -0.00041 -0.00044 148 3PY -0.00186 -0.00317 -0.00563 -0.00172 -0.00377 149 3PZ -0.00003 0.00104 0.00580 0.00013 -0.00114 150 4XX 0.00011 0.00026 0.00219 0.00009 -0.00032 151 4YY -0.00006 -0.00003 -0.00107 -0.00010 0.00016 152 4ZZ -0.00007 -0.00029 -0.00025 0.00010 -0.00011 153 4XY 0.00007 0.00022 0.00194 -0.00061 0.00048 154 4XZ -0.00004 0.00048 0.00198 -0.00010 -0.00035 155 4YZ 0.00008 -0.00009 -0.00025 0.00042 0.00011 156 20 H 1S -0.00019 -0.00255 -0.00593 0.00051 0.00054 157 2S -0.00261 -0.00161 -0.00471 -0.00073 -0.00161 158 21 H 1S 0.00017 0.00208 0.01395 -0.00033 -0.00268 159 2S -0.00033 0.00671 0.03203 -0.00213 -0.00669 160 22 O 1S -0.00041 -0.00059 -0.00489 0.00123 -0.00170 161 2S 0.00025 0.00108 0.01225 -0.00373 0.00436 162 2PX 0.00459 0.00520 0.03590 -0.00294 0.00521 163 2PY -0.00242 -0.00214 -0.01185 0.00707 -0.00814 164 2PZ 0.00167 0.00525 0.03073 0.00086 -0.00402 165 3S 0.00506 0.00339 0.01358 -0.00142 0.00753 166 3PX 0.00547 0.00518 0.02873 -0.00211 0.00357 167 3PY -0.00191 -0.00125 -0.00689 0.00480 -0.00663 168 3PZ 0.00125 0.00448 0.03048 -0.00029 -0.00307 169 4XX -0.00051 -0.00048 -0.00159 -0.00004 -0.00025 170 4YY -0.00005 -0.00014 0.00021 -0.00025 0.00046 171 4ZZ -0.00037 0.00005 0.00074 0.00005 -0.00043 172 4XY -0.00001 -0.00011 -0.00152 0.00009 -0.00002 173 4XZ -0.00013 0.00009 -0.00053 0.00008 -0.00030 174 4YZ 0.00004 -0.00009 -0.00006 -0.00024 0.00008 175 23 O 1S 0.00109 0.00111 -0.00155 0.00042 0.00367 176 2S -0.00234 -0.00124 -0.00300 0.00192 -0.00816 177 2PX -0.00093 -0.00048 0.01342 0.00448 -0.01167 178 2PY 0.00206 -0.00205 -0.03549 0.01304 0.00111 179 2PZ 0.00211 0.00841 0.03273 -0.00613 -0.00410 180 3S -0.00687 -0.01185 0.01109 -0.01173 -0.01352 181 3PX 0.00032 -0.00167 0.01574 -0.00003 -0.00815 182 3PY 0.00053 -0.00237 -0.02545 0.00761 0.00039 183 3PZ 0.00217 0.00828 0.02358 -0.00189 -0.00476 184 4XX 0.00015 0.00081 -0.00072 0.00083 0.00053 185 4YY 0.00020 0.00036 -0.00274 0.00091 0.00032 186 4ZZ -0.00015 0.00070 -0.00033 0.00005 -0.00009 187 4XY -0.00031 -0.00007 0.00087 0.00015 -0.00069 188 4XZ 0.00003 0.00006 0.00093 -0.00011 0.00013 189 4YZ 0.00006 0.00042 0.00078 -0.00027 0.00010 111 112 113 114 115 111 3PZ 0.08364 112 4XX 0.00441 0.00161 113 4YY 0.00026 -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 0.02492 0.01313 -0.00578 -0.00706 -0.00990 119 2S 0.02280 0.01314 -0.00444 -0.00742 -0.00889 120 15 H 1S -0.11026 -0.00782 -0.00511 0.01314 0.00170 121 2S -0.09888 -0.00873 -0.00338 0.01365 0.00232 122 16 C 1S -0.00141 0.00213 -0.00691 0.00191 -0.00027 123 2S 0.00470 -0.00499 0.01194 -0.00471 0.00034 124 2PX 0.00257 -0.00014 0.00050 0.00084 0.01106 125 2PY 0.00424 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 0.00270 -0.00053 0.00060 0.00042 0.00558 129 3PY 0.00690 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 0.00061 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 -0.00087 -0.00159 0.00270 0.00161 0.00756 138 2S -0.00802 -0.00111 -0.00044 0.00325 0.00705 139 18 H 1S 0.01669 0.00168 0.00191 -0.00098 -0.00207 140 2S 0.02285 0.00396 -0.00144 -0.00103 -0.00259 141 19 C 1S 0.00031 -0.00031 0.00000 0.00011 -0.00001 142 2S -0.00057 0.00073 -0.00023 -0.00036 0.00000 143 2PX -0.00191 0.00097 -0.00021 -0.00065 0.00000 144 2PY -0.00001 -0.00137 0.00013 0.00087 0.00032 145 2PZ -0.00484 -0.00043 0.00010 0.00016 0.00004 146 3S -0.00071 0.00106 -0.00024 -0.00076 0.00002 147 3PX 0.00325 0.00011 0.00020 -0.00032 0.00003 148 3PY -0.00148 -0.00128 0.00032 0.00110 0.00037 149 3PZ 0.00192 -0.00064 0.00019 0.00051 -0.00001 150 4XX 0.00111 -0.00020 0.00009 0.00017 0.00000 151 4YY -0.00035 0.00015 -0.00006 -0.00011 -0.00001 152 4ZZ -0.00077 -0.00003 0.00001 -0.00001 0.00001 153 4XY -0.00010 0.00004 -0.00004 -0.00009 -0.00002 154 4XZ 0.00125 -0.00006 0.00001 0.00008 -0.00001 155 4YZ -0.00107 0.00010 -0.00003 -0.00009 0.00000 156 20 H 1S -0.00587 0.00010 -0.00005 -0.00019 0.00003 157 2S -0.00809 0.00038 -0.00008 -0.00058 0.00004 158 21 H 1S 0.00684 -0.00083 0.00030 0.00070 0.00000 159 2S 0.01307 -0.00196 0.00080 0.00139 0.00004 160 22 O 1S -0.00039 -0.00012 0.00003 0.00011 0.00017 161 2S 0.00091 0.00034 -0.00012 -0.00034 -0.00034 162 2PX 0.00686 -0.00105 0.00047 0.00047 -0.00025 163 2PY -0.00426 -0.00003 0.00019 0.00049 0.00005 164 2PZ 0.00183 -0.00118 0.00025 0.00073 0.00016 165 3S 0.00147 0.00070 -0.00016 -0.00058 -0.00126 166 3PX 0.00616 -0.00108 0.00051 0.00048 -0.00023 167 3PY -0.00281 -0.00013 0.00027 0.00030 0.00013 168 3PZ 0.00229 -0.00099 0.00025 0.00052 0.00030 169 4XX -0.00035 0.00000 -0.00003 0.00005 0.00004 170 4YY 0.00005 0.00003 -0.00003 -0.00003 0.00002 171 4ZZ 0.00006 0.00003 0.00000 -0.00004 0.00003 172 4XY -0.00013 0.00007 -0.00004 -0.00004 0.00002 173 4XZ 0.00008 -0.00001 0.00001 0.00001 0.00001 174 4YZ 0.00010 -0.00005 0.00003 0.00001 -0.00001 175 23 O 1S -0.00071 0.00051 -0.00008 -0.00048 -0.00014 176 2S 0.00097 -0.00101 0.00029 0.00113 0.00024 177 2PX 0.01571 -0.00386 0.00161 0.00363 0.00018 178 2PY -0.00289 0.00036 0.00047 0.00057 0.00002 179 2PZ 0.03340 -0.00241 0.00108 0.00235 -0.00008 180 3S -0.00008 -0.00312 0.00022 0.00269 0.00112 181 3PX 0.01212 -0.00320 0.00123 0.00273 0.00027 182 3PY -0.00170 0.00004 0.00027 0.00060 0.00008 183 3PZ 0.02471 -0.00227 0.00116 0.00196 -0.00018 184 4XX 0.00058 0.00032 -0.00008 -0.00019 -0.00006 185 4YY -0.00001 0.00003 0.00004 0.00003 -0.00001 186 4ZZ -0.00031 -0.00004 0.00002 -0.00001 -0.00001 187 4XY 0.00047 -0.00017 0.00006 0.00016 0.00001 188 4XZ -0.00010 0.00010 -0.00002 -0.00010 -0.00001 189 4YZ 0.00133 0.00000 -0.00001 0.00003 -0.00002 116 117 118 119 120 116 4XZ 0.00065 117 4YZ 0.00032 0.00095 118 14 H 1S 0.00625 -0.00220 0.21519 119 2S 0.00503 -0.00252 0.17214 0.15965 120 15 H 1S 0.00471 0.01046 -0.02461 -0.05111 0.21677 121 2S 0.00364 0.00945 -0.05553 -0.06291 0.17930 122 16 C 1S 0.00003 0.00016 0.00849 0.01082 0.00750 123 2S -0.00021 -0.00014 -0.02092 -0.02314 -0.01927 124 2PX -0.00040 0.00058 -0.02233 -0.03250 0.00768 125 2PY -0.00087 -0.00014 0.02680 0.05106 0.02963 126 2PZ 0.00033 0.01102 -0.00812 -0.01877 0.02139 127 3S 0.00019 -0.00029 -0.03330 -0.03856 -0.02028 128 3PX -0.00054 0.00002 -0.01771 -0.02211 0.00205 129 3PY -0.00122 0.00018 0.01206 0.01847 0.01691 130 3PZ 0.00054 0.00516 -0.00087 -0.00801 0.01670 131 4XX 0.00002 0.00030 -0.00159 -0.00110 0.00168 132 4YY 0.00008 0.00007 0.00270 -0.00044 0.00190 133 4ZZ -0.00004 -0.00041 0.00160 0.00324 -0.00097 134 4XY -0.00033 0.00011 -0.00756 -0.00705 0.00208 135 4XZ -0.00005 -0.00025 -0.00078 -0.00066 -0.00076 136 4YZ 0.00025 0.00079 -0.00233 -0.00265 0.00760 137 17 H 1S -0.00077 0.00233 -0.03097 -0.03287 0.01642 138 2S -0.00066 0.00265 -0.03287 -0.03048 0.02855 139 18 H 1S -0.00076 -0.00760 0.01641 0.02853 -0.02802 140 2S -0.00070 -0.00746 0.03288 0.04382 -0.03300 141 19 C 1S -0.00012 0.00000 -0.00085 -0.00217 0.00065 142 2S 0.00023 0.00009 0.00272 0.00712 -0.00191 143 2PX 0.00023 0.00020 0.00322 0.00980 -0.00270 144 2PY -0.00014 0.00001 -0.00622 -0.00907 0.00507 145 2PZ -0.00011 0.00009 -0.00156 -0.00118 0.00138 146 3S 0.00033 0.00014 0.00386 0.00946 -0.00318 147 3PX -0.00014 0.00003 -0.00003 -0.00267 -0.00186 148 3PY -0.00001 0.00000 -0.00695 -0.01008 0.00537 149 3PZ -0.00010 -0.00010 -0.00187 -0.00586 0.00104 150 4XX -0.00003 -0.00004 -0.00081 -0.00244 0.00052 151 4YY 0.00003 0.00001 0.00063 0.00159 -0.00043 152 4ZZ -0.00002 0.00002 -0.00004 0.00008 0.00012 153 4XY -0.00003 0.00001 0.00036 0.00069 -0.00038 154 4XZ -0.00001 -0.00004 -0.00022 -0.00119 0.00003 155 4YZ -0.00001 0.00003 0.00038 0.00057 -0.00021 156 20 H 1S 0.00000 0.00018 0.00041 0.00366 0.00037 157 2S -0.00012 0.00031 0.00113 0.00550 0.00003 158 21 H 1S -0.00015 -0.00026 -0.00321 -0.01108 0.00165 159 2S -0.00051 -0.00047 -0.00781 -0.02543 0.00327 160 22 O 1S 0.00006 0.00003 -0.00084 -0.00168 0.00093 161 2S -0.00013 0.00002 0.00221 0.00459 -0.00183 162 2PX -0.00064 -0.00013 -0.00346 -0.01451 0.00017 163 2PY 0.00020 -0.00009 -0.00090 -0.00447 0.00170 164 2PZ -0.00038 -0.00034 -0.00468 -0.02098 0.00091 165 3S -0.00016 -0.00041 0.00626 0.01139 -0.00731 166 3PX -0.00058 -0.00025 -0.00396 -0.01388 -0.00048 167 3PY 0.00013 -0.00005 -0.00110 -0.00490 0.00153 168 3PZ -0.00046 -0.00017 -0.00449 -0.01877 0.00141 169 4XX 0.00004 0.00003 -0.00013 0.00012 0.00042 170 4YY 0.00001 0.00003 0.00009 0.00034 0.00010 171 4ZZ -0.00002 0.00004 0.00004 -0.00022 0.00013 172 4XY 0.00002 0.00001 0.00016 0.00071 -0.00007 173 4XZ 0.00001 -0.00001 -0.00004 -0.00016 0.00006 174 4YZ -0.00001 -0.00001 -0.00015 0.00001 0.00006 175 23 O 1S 0.00004 0.00009 0.00282 0.00487 -0.00258 176 2S 0.00001 -0.00023 -0.00546 -0.01002 0.00478 177 2PX -0.00019 -0.00050 -0.01672 -0.04162 0.01275 178 2PY 0.00045 0.00027 -0.00082 -0.00279 0.00189 179 2PZ -0.00013 -0.00117 -0.00972 -0.02838 0.00315 180 3S -0.00008 -0.00005 -0.02004 -0.02790 0.01925 181 3PX -0.00015 -0.00031 -0.01460 -0.03392 0.01151 182 3PY 0.00037 0.00016 -0.00185 -0.00265 0.00251 183 3PZ -0.00011 -0.00101 -0.00719 -0.02418 0.00139 184 4XX 0.00002 -0.00002 0.00151 0.00237 -0.00134 185 4YY 0.00002 -0.00002 0.00015 0.00023 -0.00040 186 4ZZ -0.00003 -0.00001 0.00007 -0.00001 -0.00038 187 4XY -0.00001 -0.00002 -0.00072 -0.00189 0.00065 188 4XZ -0.00002 0.00002 0.00045 0.00068 -0.00033 189 4YZ 0.00000 -0.00003 0.00006 -0.00009 -0.00017 121 122 123 124 125 121 2S 0.17241 122 16 C 1S 0.00827 2.05093 123 2S -0.01896 -0.05356 0.30675 124 2PX 0.02007 -0.00216 0.00247 0.39946 125 2PY 0.05420 -0.00197 0.00049 0.00273 0.38112 126 2PZ 0.03579 0.00106 -0.00015 0.00826 -0.00399 127 3S -0.01039 -0.18822 0.28344 -0.02740 -0.00449 128 3PX 0.00786 0.00084 0.00408 0.18488 0.00135 129 3PY 0.02234 0.00045 0.00297 0.00883 0.17478 130 3PZ 0.02287 0.00065 -0.00479 -0.00273 -0.00166 131 4XX 0.00396 -0.01716 -0.00165 0.01423 0.00838 132 4YY -0.00145 -0.01550 -0.00526 -0.00118 -0.01525 133 4ZZ -0.00102 -0.01720 -0.00155 -0.00941 0.01006 134 4XY 0.00260 -0.00095 0.00184 0.01373 0.00048 135 4XZ -0.00070 -0.00087 0.00221 0.01148 0.00052 136 4YZ 0.00746 0.00108 -0.00202 0.00121 -0.00054 137 17 H 1S 0.03289 -0.05287 0.10266 0.24468 0.08048 138 2S 0.04385 -0.00681 0.02188 0.21795 0.06587 139 18 H 1S -0.03300 -0.05232 0.10153 -0.05696 0.09049 140 2S -0.03951 -0.00563 0.02059 -0.05726 0.07750 141 19 C 1S 0.00001 -0.00054 0.00085 -0.00145 0.00079 142 2S 0.00066 0.00146 -0.00316 0.00494 -0.00162 143 2PX -0.00041 0.00150 -0.00258 0.00379 -0.00213 144 2PY 0.00585 0.00098 -0.00132 0.00601 -0.00249 145 2PZ -0.00251 -0.00051 0.00143 -0.00241 0.00040 146 3S -0.00051 0.00214 -0.00369 0.00726 -0.00447 147 3PX -0.00212 -0.00085 0.00243 -0.00253 -0.00088 148 3PY 0.00796 0.00014 -0.00061 0.00593 -0.00186 149 3PZ 0.00150 -0.00081 0.00134 -0.00148 0.00002 150 4XX 0.00096 -0.00030 0.00069 -0.00092 -0.00011 151 4YY -0.00048 0.00022 -0.00059 0.00082 0.00006 152 4ZZ -0.00048 -0.00011 0.00020 -0.00015 0.00007 153 4XY -0.00090 0.00013 0.00007 -0.00021 0.00007 154 4XZ 0.00060 -0.00006 0.00001 -0.00004 0.00004 155 4YZ -0.00118 0.00009 -0.00026 -0.00002 0.00008 156 20 H 1S -0.00304 0.00011 0.00010 0.00004 0.00019 157 2S -0.00685 -0.00052 0.00167 -0.00244 0.00261 158 21 H 1S 0.00413 -0.00114 0.00218 -0.00313 -0.00017 159 2S 0.00566 -0.00345 0.00717 -0.01062 0.00033 160 22 O 1S 0.00141 0.00044 -0.00157 0.00371 -0.00109 161 2S -0.00309 -0.00137 0.00300 -0.00679 0.00234 162 2PX -0.00322 -0.00296 0.01008 -0.01532 0.00093 163 2PY 0.00048 -0.00165 -0.00188 -0.00018 0.00206 164 2PZ -0.00475 0.00003 -0.00152 -0.00341 -0.00211 165 3S -0.00846 -0.00055 0.01056 -0.02855 0.00687 166 3PX -0.00270 -0.00206 0.00959 -0.01531 -0.00032 167 3PY 0.00017 -0.00172 -0.00105 0.00127 0.00053 168 3PZ -0.00447 -0.00059 -0.00081 -0.00060 -0.00217 169 4XX 0.00081 0.00012 -0.00090 0.00191 -0.00015 170 4YY 0.00013 -0.00010 -0.00042 0.00058 -0.00020 171 4ZZ -0.00029 -0.00034 -0.00011 0.00008 0.00015 172 4XY 0.00013 0.00009 -0.00065 0.00087 -0.00031 173 4XZ 0.00020 -0.00013 -0.00010 0.00037 -0.00003 174 4YZ 0.00020 -0.00005 0.00045 -0.00045 0.00006 175 23 O 1S -0.00236 0.00015 0.00042 -0.00037 0.00041 176 2S 0.00441 -0.00020 -0.00070 0.00066 -0.00025 177 2PX 0.02355 -0.00393 0.00729 -0.00858 -0.00459 178 2PY 0.00791 -0.00083 -0.00074 -0.00008 -0.00242 179 2PZ 0.02459 -0.00361 0.00760 -0.00808 -0.00167 180 3S 0.01852 -0.00062 -0.00499 0.00697 -0.00506 181 3PX 0.01923 -0.00366 0.00588 -0.00780 -0.00547 182 3PY 0.00760 -0.00033 -0.00159 0.00074 -0.00191 183 3PZ 0.01707 -0.00369 0.00831 -0.00906 -0.00125 184 4XX -0.00120 0.00027 -0.00037 0.00026 0.00051 185 4YY 0.00027 0.00008 0.00010 -0.00004 0.00005 186 4ZZ -0.00064 -0.00004 0.00041 -0.00041 0.00037 187 4XY 0.00086 -0.00015 0.00024 -0.00029 -0.00001 188 4XZ -0.00069 0.00001 0.00003 0.00002 0.00013 189 4YZ 0.00077 0.00000 0.00006 0.00011 0.00004 126 127 128 129 130 126 2PZ 0.40015 127 3S 0.02951 0.31662 128 3PX -0.00022 -0.01343 0.08895 129 3PY -0.00087 -0.00454 0.00399 0.08740 130 3PZ 0.17902 0.01442 -0.00470 -0.00054 0.08364 131 4XX 0.01103 0.00061 0.00654 0.00339 0.00441 132 4YY 0.00027 -0.00513 -0.00060 -0.00599 0.00025 133 4ZZ -0.01440 -0.00144 -0.00411 0.00421 -0.00603 134 4XY 0.00100 0.00145 0.00647 0.00089 0.00022 135 4XZ -0.00893 0.00055 0.00513 0.00077 -0.00403 136 4YZ 0.01458 -0.00172 0.00046 -0.00034 0.00672 137 17 H 1S 0.06957 0.08698 0.11387 0.04155 0.02496 138 2S 0.06415 0.00976 0.09997 0.03170 0.02283 139 18 H 1S -0.24608 0.07881 -0.02310 0.04113 -0.11025 140 2S -0.22659 -0.00345 -0.02448 0.03436 -0.09886 141 19 C 1S 0.00008 0.00408 -0.00122 0.00091 0.00032 142 2S -0.00042 -0.01164 0.00217 -0.00357 -0.00058 143 2PX 0.00052 -0.01698 0.00153 -0.00551 -0.00192 144 2PY 0.00262 -0.00750 0.00584 -0.00294 0.00001 145 2PZ -0.00198 0.00015 -0.00060 0.00067 -0.00484 146 3S -0.00090 -0.01289 0.00265 -0.00542 -0.00071 147 3PX 0.00503 0.00460 -0.00042 0.00044 0.00326 148 3PY 0.00317 0.00562 0.00172 -0.00378 0.00148 149 3PZ 0.00104 0.00581 0.00012 0.00114 0.00192 150 4XX 0.00026 0.00219 0.00008 0.00032 0.00111 151 4YY -0.00003 -0.00108 -0.00010 -0.00016 -0.00035 152 4ZZ -0.00029 -0.00025 0.00010 0.00011 -0.00077 153 4XY -0.00022 -0.00194 0.00061 0.00048 0.00010 154 4XZ 0.00048 0.00198 -0.00010 0.00035 0.00125 155 4YZ 0.00009 0.00025 -0.00042 0.00011 0.00107 156 20 H 1S -0.00255 -0.00595 0.00051 -0.00054 -0.00588 157 2S -0.00161 -0.00473 -0.00072 0.00161 -0.00809 158 21 H 1S 0.00208 0.01396 -0.00034 0.00268 0.00685 159 2S 0.00672 0.03206 -0.00214 0.00669 0.01309 160 22 O 1S 0.00111 -0.00155 0.00042 -0.00367 -0.00071 161 2S -0.00124 -0.00300 0.00191 0.00817 0.00097 162 2PX -0.00048 0.01345 0.00446 0.01166 0.01573 163 2PY 0.00205 0.03549 -0.01304 0.00112 0.00289 164 2PZ 0.00841 0.03278 -0.00616 0.00409 0.03342 165 3S -0.01185 0.01109 -0.01174 0.01352 -0.00007 166 3PX -0.00167 0.01577 -0.00005 0.00814 0.01214 167 3PY 0.00238 0.02545 -0.00761 0.00040 0.00169 168 3PZ 0.00828 0.02362 -0.00191 0.00476 0.02473 169 4XX 0.00081 -0.00072 0.00083 -0.00053 0.00058 170 4YY 0.00036 -0.00274 0.00091 -0.00032 -0.00001 171 4ZZ 0.00070 -0.00033 0.00005 0.00009 -0.00031 172 4XY 0.00007 -0.00088 -0.00015 -0.00069 -0.00047 173 4XZ 0.00006 0.00093 -0.00011 -0.00013 -0.00010 174 4YZ -0.00042 -0.00078 0.00027 0.00010 -0.00133 175 23 O 1S -0.00059 -0.00489 0.00124 0.00170 -0.00039 176 2S 0.00108 0.01225 -0.00373 -0.00436 0.00091 177 2PX 0.00520 0.03592 -0.00296 -0.00522 0.00687 178 2PY 0.00214 0.01185 -0.00708 -0.00815 0.00425 179 2PZ 0.00525 0.03076 0.00084 0.00402 0.00184 180 3S 0.00339 0.01358 -0.00142 -0.00753 0.00147 181 3PX 0.00518 0.02875 -0.00213 -0.00357 0.00617 182 3PY 0.00124 0.00689 -0.00480 -0.00664 0.00280 183 3PZ 0.00448 0.03050 -0.00031 0.00307 0.00230 184 4XX -0.00048 -0.00159 -0.00004 0.00025 -0.00035 185 4YY -0.00014 0.00021 -0.00025 -0.00046 0.00005 186 4ZZ 0.00005 0.00074 0.00005 0.00043 0.00006 187 4XY 0.00011 0.00152 -0.00010 -0.00002 0.00013 188 4XZ 0.00009 -0.00053 0.00008 0.00030 0.00008 189 4YZ 0.00009 0.00006 0.00024 0.00008 -0.00010 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 0.01312 -0.00578 -0.00705 0.00990 0.00626 138 2S 0.01314 -0.00444 -0.00741 0.00889 0.00503 139 18 H 1S -0.00783 -0.00511 0.01314 -0.00170 0.00470 140 2S -0.00873 -0.00337 0.01364 -0.00232 0.00364 141 19 C 1S -0.00031 0.00000 0.00011 0.00001 -0.00012 142 2S 0.00073 -0.00023 -0.00036 0.00000 0.00023 143 2PX 0.00097 -0.00021 -0.00065 0.00000 0.00023 144 2PY 0.00137 -0.00013 -0.00087 0.00032 0.00014 145 2PZ -0.00043 0.00010 0.00016 -0.00004 -0.00011 146 3S 0.00106 -0.00024 -0.00076 -0.00002 0.00033 147 3PX 0.00011 0.00020 -0.00032 -0.00003 -0.00014 148 3PY 0.00128 -0.00032 -0.00110 0.00037 0.00001 149 3PZ -0.00064 0.00019 0.00051 0.00001 -0.00010 150 4XX -0.00020 0.00009 0.00017 0.00000 -0.00003 151 4YY 0.00015 -0.00006 -0.00011 0.00001 0.00003 152 4ZZ -0.00003 0.00001 -0.00001 -0.00001 -0.00002 153 4XY -0.00004 0.00004 0.00009 -0.00002 0.00003 154 4XZ -0.00006 0.00001 0.00008 0.00001 -0.00001 155 4YZ -0.00010 0.00003 0.00009 0.00000 0.00001 156 20 H 1S 0.00010 -0.00005 -0.00019 -0.00003 0.00000 157 2S 0.00038 -0.00008 -0.00058 -0.00004 -0.00012 158 21 H 1S -0.00083 0.00030 0.00070 0.00000 -0.00015 159 2S -0.00196 0.00080 0.00139 -0.00004 -0.00051 160 22 O 1S 0.00051 -0.00008 -0.00048 0.00014 0.00004 161 2S -0.00101 0.00029 0.00113 -0.00024 0.00001 162 2PX -0.00387 0.00161 0.00363 -0.00018 -0.00019 163 2PY -0.00036 -0.00047 -0.00057 0.00002 -0.00045 164 2PZ -0.00241 0.00108 0.00235 0.00008 -0.00013 165 3S -0.00312 0.00022 0.00269 -0.00112 -0.00009 166 3PX -0.00320 0.00123 0.00273 -0.00027 -0.00016 167 3PY -0.00004 -0.00027 -0.00060 0.00008 -0.00037 168 3PZ -0.00227 0.00116 0.00196 0.00018 -0.00011 169 4XX 0.00032 -0.00008 -0.00019 0.00006 0.00002 170 4YY 0.00003 0.00004 0.00003 0.00001 0.00002 171 4ZZ -0.00004 0.00002 -0.00001 0.00001 -0.00003 172 4XY 0.00017 -0.00006 -0.00016 0.00001 0.00001 173 4XZ 0.00010 -0.00002 -0.00010 0.00001 -0.00002 174 4YZ 0.00000 0.00001 -0.00003 -0.00002 0.00000 175 23 O 1S -0.00012 0.00003 0.00011 -0.00017 0.00006 176 2S 0.00034 -0.00012 -0.00034 0.00034 -0.00013 177 2PX -0.00105 0.00047 0.00047 0.00025 -0.00064 178 2PY 0.00003 -0.00019 -0.00049 0.00005 -0.00020 179 2PZ -0.00118 0.00025 0.00073 -0.00016 -0.00038 180 3S 0.00070 -0.00016 -0.00058 0.00126 -0.00016 181 3PX -0.00108 0.00051 0.00048 0.00023 -0.00058 182 3PY 0.00013 -0.00027 -0.00030 0.00013 -0.00013 183 3PZ -0.00099 0.00025 0.00052 -0.00030 -0.00046 184 4XX 0.00000 -0.00003 0.00005 -0.00004 0.00004 185 4YY 0.00003 -0.00003 -0.00003 -0.00002 0.00001 186 4ZZ 0.00003 0.00000 -0.00004 -0.00003 -0.00002 187 4XY -0.00007 0.00004 0.00004 0.00002 -0.00002 188 4XZ -0.00001 0.00001 0.00001 -0.00001 0.00001 189 4YZ 0.00005 -0.00003 -0.00001 -0.00001 0.00001 136 137 138 139 140 136 4YZ 0.00095 137 17 H 1S 0.00221 0.21519 138 2S 0.00252 0.17214 0.15964 139 18 H 1S -0.01047 -0.02461 -0.05110 0.21677 140 2S -0.00946 -0.05553 -0.06291 0.17930 0.17240 141 19 C 1S 0.00000 -0.00085 -0.00217 0.00065 0.00001 142 2S -0.00009 0.00271 0.00712 -0.00191 0.00067 143 2PX -0.00020 0.00322 0.00980 -0.00270 -0.00041 144 2PY 0.00001 0.00622 0.00907 -0.00507 -0.00585 145 2PZ -0.00009 -0.00156 -0.00118 0.00138 -0.00251 146 3S -0.00014 0.00386 0.00946 -0.00317 -0.00050 147 3PX -0.00003 -0.00003 -0.00266 -0.00186 -0.00212 148 3PY 0.00000 0.00695 0.01008 -0.00537 -0.00795 149 3PZ 0.00010 -0.00187 -0.00586 0.00104 0.00150 150 4XX 0.00004 -0.00081 -0.00244 0.00052 0.00096 151 4YY -0.00001 0.00063 0.00159 -0.00043 -0.00048 152 4ZZ -0.00002 -0.00004 0.00008 0.00012 -0.00048 153 4XY 0.00001 -0.00036 -0.00069 0.00038 0.00090 154 4XZ 0.00004 -0.00022 -0.00119 0.00003 0.00060 155 4YZ 0.00003 -0.00038 -0.00057 0.00021 0.00118 156 20 H 1S -0.00018 0.00041 0.00366 0.00038 -0.00304 157 2S -0.00031 0.00113 0.00550 0.00003 -0.00685 158 21 H 1S 0.00026 -0.00322 -0.01108 0.00165 0.00413 159 2S 0.00047 -0.00781 -0.02543 0.00327 0.00565 160 22 O 1S -0.00009 0.00282 0.00487 -0.00258 -0.00236 161 2S 0.00023 -0.00546 -0.01002 0.00478 0.00441 162 2PX 0.00050 -0.01672 -0.04162 0.01275 0.02355 163 2PY 0.00027 0.00082 0.00279 -0.00189 -0.00792 164 2PZ 0.00117 -0.00972 -0.02838 0.00315 0.02458 165 3S 0.00005 -0.02005 -0.02791 0.01924 0.01852 166 3PX 0.00031 -0.01460 -0.03392 0.01151 0.01922 167 3PY 0.00016 0.00186 0.00266 -0.00251 -0.00760 168 3PZ 0.00101 -0.00719 -0.02417 0.00139 0.01707 169 4XX 0.00002 0.00151 0.00237 -0.00134 -0.00120 170 4YY 0.00002 0.00015 0.00023 -0.00040 0.00027 171 4ZZ 0.00001 0.00007 -0.00001 -0.00038 -0.00064 172 4XY -0.00002 0.00072 0.00189 -0.00065 -0.00086 173 4XZ -0.00002 0.00045 0.00068 -0.00033 -0.00069 174 4YZ -0.00003 -0.00006 0.00009 0.00017 -0.00077 175 23 O 1S -0.00003 -0.00084 -0.00168 0.00093 0.00141 176 2S -0.00002 0.00221 0.00459 -0.00183 -0.00309 177 2PX 0.00013 -0.00346 -0.01451 0.00017 -0.00321 178 2PY -0.00009 0.00090 0.00448 -0.00170 -0.00048 179 2PZ 0.00034 -0.00468 -0.02098 0.00091 -0.00475 180 3S 0.00041 0.00626 0.01139 -0.00731 -0.00845 181 3PX 0.00025 -0.00396 -0.01388 -0.00048 -0.00270 182 3PY -0.00005 0.00110 0.00490 -0.00153 -0.00017 183 3PZ 0.00017 -0.00449 -0.01877 0.00141 -0.00447 184 4XX -0.00003 -0.00013 0.00012 0.00042 0.00081 185 4YY -0.00003 0.00009 0.00034 0.00010 0.00013 186 4ZZ -0.00004 0.00004 -0.00022 0.00013 -0.00029 187 4XY 0.00001 -0.00016 -0.00071 0.00007 -0.00013 188 4XZ 0.00001 -0.00004 -0.00016 0.00006 0.00020 189 4YZ -0.00001 0.00015 -0.00001 -0.00006 -0.00020 141 142 143 144 145 141 19 C 1S 2.04988 142 2S -0.06565 0.34507 143 2PX 0.01935 -0.03141 0.38992 144 2PY 0.00000 0.00000 0.00000 0.29478 145 2PZ -0.00691 0.01464 0.02504 -0.00001 0.46072 146 3S -0.14933 0.26010 -0.06913 0.00001 0.01023 147 3PX 0.01725 -0.03492 0.12989 0.00001 -0.00345 148 3PY 0.00000 0.00000 0.00001 0.07132 -0.00001 149 3PZ -0.00162 0.00465 0.00310 -0.00001 0.16103 150 4XX -0.01697 -0.00181 -0.00430 0.00000 -0.01505 151 4YY -0.01319 -0.01006 0.02120 0.00000 -0.00792 152 4ZZ -0.01826 0.00097 -0.01464 0.00000 0.02224 153 4XY 0.00000 0.00000 0.00000 0.02764 0.00000 154 4XZ -0.00017 -0.00018 -0.01750 0.00000 -0.01528 155 4YZ 0.00000 0.00000 0.00000 -0.01018 0.00000 156 20 H 1S -0.06049 0.12724 -0.04993 -0.00002 0.27569 157 2S -0.01310 0.03866 -0.02095 -0.00002 0.22750 158 21 H 1S -0.05869 0.11885 -0.21466 0.00001 -0.17355 159 2S -0.00827 0.02349 -0.17720 0.00001 -0.16448 160 22 O 1S 0.00368 -0.00203 -0.02027 -0.02801 0.00807 161 2S -0.00672 0.00297 0.04948 0.06706 -0.01880 162 2PX 0.03470 -0.07270 -0.09686 -0.17471 0.03593 163 2PY 0.05992 -0.13211 -0.18917 -0.22064 0.06963 164 2PZ -0.01055 0.01807 0.03499 0.06338 -0.01037 165 3S 0.01957 -0.05250 0.03485 0.03409 -0.01699 166 3PX 0.01125 -0.02665 -0.05638 -0.07986 0.00577 167 3PY 0.03577 -0.07755 -0.11134 -0.13356 0.03805 168 3PZ -0.00085 -0.00023 0.00519 0.02262 -0.02126 169 4XX -0.00075 0.00110 -0.00914 -0.00066 -0.00076 170 4YY -0.00707 0.01324 0.01503 0.01036 -0.00494 171 4ZZ 0.00146 -0.00268 -0.00327 -0.00276 0.00639 172 4XY -0.00478 0.00902 0.00117 0.00632 -0.00327 173 4XZ 0.00072 -0.00063 0.00111 0.00043 -0.00699 174 4YZ 0.00109 -0.00218 -0.00149 0.00046 -0.00679 175 23 O 1S 0.00368 -0.00203 -0.02027 0.02801 0.00807 176 2S -0.00672 0.00297 0.04949 -0.06706 -0.01881 177 2PX 0.03470 -0.07271 -0.09688 0.17471 0.03596 178 2PY -0.05992 0.13212 0.18918 -0.22060 -0.06966 179 2PZ -0.01056 0.01809 0.03502 -0.06341 -0.01038 180 3S 0.01957 -0.05251 0.03486 -0.03409 -0.01699 181 3PX 0.01125 -0.02666 -0.05639 0.07986 0.00578 182 3PY -0.03577 0.07755 0.11134 -0.13354 -0.03807 183 3PZ -0.00085 -0.00022 0.00521 -0.02264 -0.02127 184 4XX -0.00075 0.00110 -0.00914 0.00066 -0.00076 185 4YY -0.00707 0.01324 0.01503 -0.01035 -0.00495 186 4ZZ 0.00146 -0.00268 -0.00327 0.00276 0.00639 187 4XY 0.00478 -0.00902 -0.00117 0.00632 0.00327 188 4XZ 0.00072 -0.00063 0.00111 -0.00043 -0.00699 189 4YZ -0.00109 0.00218 0.00149 0.00046 0.00678 146 147 148 149 150 146 3S 0.23162 147 3PX -0.03445 0.05548 148 3PY 0.00000 0.00000 0.02776 149 3PZ -0.00044 0.00132 0.00000 0.06559 150 4XX 0.00000 0.00077 0.00000 -0.00236 0.00243 151 4YY -0.01252 0.00632 0.00000 -0.00359 -0.00114 152 4ZZ 0.00474 -0.00611 0.00000 0.00601 -0.00063 153 4XY 0.00000 0.00000 0.00411 0.00000 0.00000 154 4XZ 0.00242 -0.00337 0.00000 -0.00255 0.00114 155 4YZ 0.00000 0.00000 -0.00225 0.00000 0.00000 156 20 H 1S 0.10522 -0.03672 -0.00001 0.08871 -0.01010 157 2S 0.03140 -0.02455 -0.00001 0.06330 -0.01137 158 21 H 1S 0.11411 -0.06668 0.00000 -0.04680 0.01189 159 2S 0.03153 -0.03659 0.00000 -0.02964 0.01582 160 22 O 1S 0.02965 0.00241 -0.00259 -0.00277 0.00099 161 2S -0.07504 -0.00617 0.00242 0.00519 -0.00186 162 2PX -0.04357 -0.01033 -0.07793 0.04616 0.02081 163 2PY -0.09851 -0.06250 -0.01596 0.02574 -0.00948 164 2PZ 0.00491 0.04482 0.01982 0.04520 0.01054 165 3S -0.13434 -0.01247 -0.00765 0.01191 -0.00485 166 3PX -0.01208 -0.00013 -0.04104 0.02741 0.01459 167 3PY -0.05909 -0.03572 -0.00586 0.01361 -0.00613 168 3PZ -0.00685 0.02735 0.00586 0.02750 0.00906 169 4XX 0.00253 -0.00327 0.00023 0.00008 0.00018 170 4YY 0.00996 0.00460 0.00088 -0.00198 0.00064 171 4ZZ -0.00061 -0.00084 -0.00006 0.00090 -0.00056 172 4XY 0.00667 -0.00074 0.00320 -0.00251 -0.00093 173 4XZ 0.00039 0.00116 0.00090 -0.00266 0.00004 174 4YZ -0.00166 -0.00140 -0.00068 -0.00418 0.00001 175 23 O 1S 0.02965 0.00241 0.00259 -0.00277 0.00099 176 2S -0.07504 -0.00617 -0.00242 0.00519 -0.00186 177 2PX -0.04356 -0.01034 0.07792 0.04616 0.02081 178 2PY 0.09851 0.06249 -0.01594 -0.02575 0.00948 179 2PZ 0.00492 0.04482 -0.01982 0.04518 0.01054 180 3S -0.13434 -0.01247 0.00764 0.01191 -0.00485 181 3PX -0.01208 -0.00013 0.04104 0.02741 0.01459 182 3PY 0.05908 0.03572 -0.00585 -0.01361 0.00613 183 3PZ -0.00684 0.02735 -0.00586 0.02749 0.00906 184 4XX 0.00253 -0.00327 -0.00023 0.00008 0.00018 185 4YY 0.00995 0.00460 -0.00088 -0.00199 0.00064 186 4ZZ -0.00061 -0.00084 0.00006 0.00090 -0.00056 187 4XY -0.00667 0.00074 0.00320 0.00251 0.00093 188 4XZ 0.00039 0.00116 -0.00090 -0.00266 0.00004 189 4YZ 0.00167 0.00140 -0.00068 0.00418 -0.00001 151 152 153 154 155 151 4YY 0.00355 152 4ZZ -0.00161 0.00259 153 4XY 0.00000 0.00000 0.00351 154 4XZ -0.00048 -0.00084 0.00000 0.00234 155 4YZ 0.00000 0.00000 -0.00055 0.00000 0.00183 156 20 H 1S -0.01175 0.01845 0.00000 -0.00997 0.00000 157 2S -0.00629 0.01677 0.00000 -0.01244 0.00000 158 21 H 1S -0.01320 -0.00198 0.00000 0.01732 0.00000 159 2S -0.01024 -0.00600 0.00000 0.01984 0.00000 160 22 O 1S -0.00619 0.00363 -0.00596 0.00064 0.00161 161 2S 0.01488 -0.00782 0.01406 -0.00192 -0.00409 162 2PX -0.02163 0.00450 -0.00416 0.00781 0.01289 163 2PY 0.00439 0.00733 -0.02790 0.00848 0.00887 164 2PZ 0.00454 -0.01650 0.01232 0.01795 0.02081 165 3S 0.02278 -0.01117 0.01300 0.00159 -0.00066 166 3PX -0.01356 0.00074 0.00047 0.00694 0.00860 167 3PY 0.00339 0.00409 -0.01782 0.00506 0.00511 168 3PZ 0.00147 -0.01070 0.00717 0.01304 0.01492 169 4XX -0.00055 0.00023 -0.00004 0.00057 0.00022 170 4YY -0.00033 -0.00056 0.00123 -0.00071 -0.00036 171 4ZZ -0.00034 0.00092 -0.00065 -0.00050 -0.00039 172 4XY 0.00083 -0.00020 0.00007 -0.00009 -0.00046 173 4XZ 0.00034 -0.00049 -0.00026 0.00035 -0.00001 174 4YZ -0.00022 0.00038 -0.00008 -0.00059 -0.00096 175 23 O 1S -0.00619 0.00363 0.00596 0.00064 -0.00162 176 2S 0.01488 -0.00782 -0.01406 -0.00193 0.00409 177 2PX -0.02163 0.00450 0.00416 0.00781 -0.01289 178 2PY -0.00440 -0.00733 -0.02790 -0.00848 0.00887 179 2PZ 0.00455 -0.01651 -0.01233 0.01794 -0.02081 180 3S 0.02277 -0.01118 -0.01300 0.00159 0.00067 181 3PX -0.01356 0.00074 -0.00047 0.00694 -0.00860 182 3PY -0.00340 -0.00408 -0.01782 -0.00507 0.00511 183 3PZ 0.00147 -0.01071 -0.00718 0.01303 -0.01492 184 4XX -0.00055 0.00023 0.00004 0.00057 -0.00022 185 4YY -0.00033 -0.00056 -0.00123 -0.00071 0.00036 186 4ZZ -0.00034 0.00092 0.00065 -0.00050 0.00038 187 4XY -0.00083 0.00020 0.00007 0.00009 -0.00046 188 4XZ 0.00034 -0.00049 0.00026 0.00035 0.00001 189 4YZ 0.00022 -0.00038 -0.00008 0.00059 -0.00096 156 157 158 159 160 156 20 H 1S 0.22384 157 2S 0.16996 0.15548 158 21 H 1S -0.04284 -0.07926 0.22403 159 2S -0.08780 -0.11044 0.19017 0.21156 160 22 O 1S 0.01123 0.00725 0.00801 0.00100 2.07561 161 2S -0.02517 -0.01491 -0.02061 -0.00591 -0.17780 162 2PX -0.00185 -0.02331 0.06403 0.12383 0.00636 163 2PY 0.01430 0.03435 0.01287 0.03427 -0.03934 164 2PZ -0.06397 -0.11727 0.05215 0.13125 -0.01473 165 3S -0.05213 -0.03215 -0.03252 0.00353 -0.24635 166 3PX -0.01063 -0.03140 0.05656 0.09828 0.00455 167 3PY 0.00658 0.02009 0.00786 0.02122 -0.02576 168 3PZ -0.05254 -0.08476 0.04855 0.10794 -0.01066 169 4XX 0.00087 -0.00049 0.00535 0.00406 -0.01619 170 4YY 0.00015 -0.00212 -0.00056 -0.00324 -0.01262 171 4ZZ 0.00490 0.00625 -0.00300 -0.00390 -0.01277 172 4XY 0.00129 0.00065 0.00115 -0.00318 -0.00166 173 4XZ -0.00491 -0.00411 0.00171 0.00187 0.00340 174 4YZ -0.00201 0.00132 0.00049 -0.00198 0.00109 175 23 O 1S 0.01123 0.00725 0.00801 0.00100 0.00077 176 2S -0.02517 -0.01491 -0.02061 -0.00591 -0.00160 177 2PX -0.00185 -0.02330 0.06404 0.12383 0.00910 178 2PY -0.01429 -0.03433 -0.01288 -0.03428 0.01112 179 2PZ -0.06398 -0.11728 0.05215 0.13124 -0.00310 180 3S -0.05214 -0.03215 -0.03252 0.00354 -0.01102 181 3PX -0.01063 -0.03140 0.05656 0.09829 0.01177 182 3PY -0.00657 -0.02008 -0.00786 -0.02123 0.00498 183 3PZ -0.05255 -0.08475 0.04855 0.10793 -0.00397 184 4XX 0.00087 -0.00049 0.00535 0.00406 0.00000 185 4YY 0.00015 -0.00212 -0.00056 -0.00325 0.00031 186 4ZZ 0.00490 0.00625 -0.00300 -0.00390 -0.00004 187 4XY -0.00128 -0.00065 -0.00115 0.00318 0.00099 188 4XZ -0.00491 -0.00411 0.00171 0.00187 -0.00039 189 4YZ 0.00201 -0.00132 -0.00049 0.00198 -0.00056 161 162 163 164 165 161 2S 0.50274 162 2PX -0.01603 0.61892 163 2PY 0.07420 -0.05184 0.66748 164 2PZ 0.02195 0.12922 0.00024 0.74390 165 3S 0.59440 -0.01672 0.21223 0.11209 0.76069 166 3PX -0.01075 0.37210 -0.06149 0.14987 -0.01071 167 3PY 0.04951 -0.05984 0.42593 0.00054 0.13518 168 3PZ 0.01633 0.13510 0.00842 0.49386 0.07652 169 4XX -0.00080 0.00625 0.00495 0.00255 -0.00067 170 4YY -0.00841 0.00035 -0.04101 0.00096 -0.01783 171 4ZZ -0.00781 -0.00492 0.00627 -0.01860 -0.01080 172 4XY 0.00377 -0.02715 0.00461 -0.00501 0.00352 173 4XZ -0.00727 -0.00843 0.00122 0.00375 -0.00701 174 4YZ -0.00217 -0.00342 -0.00832 -0.02954 -0.00677 175 23 O 1S -0.00160 0.00910 -0.01112 -0.00310 -0.01102 176 2S 0.00452 -0.01812 0.02882 0.00330 0.02308 177 2PX -0.01812 0.00971 0.00655 0.01635 -0.07519 178 2PY -0.02882 -0.00655 0.13503 -0.00426 -0.06163 179 2PZ 0.00330 0.01635 0.00428 -0.01311 0.01888 180 3S 0.02308 -0.07517 0.06162 0.01892 0.06983 181 3PX -0.02562 0.02098 0.00494 0.01555 -0.06313 182 3PY -0.01321 -0.01229 0.10394 -0.00625 -0.03226 183 3PZ 0.00693 0.00999 0.00410 -0.01049 0.01406 184 4XX 0.00009 0.00255 0.00359 -0.00261 0.00030 185 4YY -0.00108 -0.00115 -0.00255 -0.00063 -0.00505 186 4ZZ 0.00051 0.00203 0.00080 -0.00135 0.00033 187 4XY -0.00234 0.00158 0.00246 0.00155 -0.00364 188 4XZ 0.00093 0.00036 -0.00261 0.00268 0.00163 189 4YZ 0.00137 0.00055 -0.00314 -0.00084 0.00165 166 167 168 169 170 166 3PX 0.23556 167 3PY -0.05352 0.27449 168 3PZ 0.12927 0.00435 0.33564 169 4XX 0.00335 0.00251 0.00185 0.00074 170 4YY 0.00225 -0.02579 -0.00021 -0.00028 0.00293 171 4ZZ -0.00471 0.00415 -0.01187 0.00002 -0.00029 172 4XY -0.01606 0.00408 -0.00536 -0.00009 -0.00013 173 4XZ -0.00438 0.00132 0.00179 -0.00011 0.00005 174 4YZ -0.00422 -0.00517 -0.01899 -0.00027 0.00043 175 23 O 1S 0.01177 -0.00498 -0.00397 0.00000 0.00031 176 2S -0.02562 0.01320 0.00693 0.00009 -0.00108 177 2PX 0.02097 0.01229 0.00999 0.00255 -0.00115 178 2PY -0.00494 0.10394 -0.00409 -0.00359 0.00255 179 2PZ 0.01554 0.00626 -0.01049 -0.00261 -0.00063 180 3S -0.06312 0.03226 0.01408 0.00030 -0.00505 181 3PX 0.02448 0.00922 0.01259 0.00108 -0.00019 182 3PY -0.00922 0.07743 -0.00647 -0.00177 0.00042 183 3PZ 0.01259 0.00648 -0.00572 -0.00182 -0.00089 184 4XX 0.00108 0.00177 -0.00182 0.00036 -0.00033 185 4YY -0.00019 -0.00042 -0.00090 -0.00033 0.00088 186 4ZZ 0.00127 0.00037 -0.00048 0.00001 -0.00023 187 4XY 0.00128 0.00200 0.00105 -0.00004 -0.00016 188 4XZ 0.00074 -0.00161 0.00200 -0.00003 0.00012 189 4YZ 0.00027 -0.00232 -0.00130 0.00004 0.00005 171 172 173 174 175 171 4ZZ 0.00115 172 4XY 0.00025 0.00154 173 4XZ -0.00011 0.00035 0.00055 174 4YZ 0.00061 -0.00006 -0.00011 0.00156 175 23 O 1S -0.00004 -0.00099 -0.00039 0.00056 2.07561 176 2S 0.00051 0.00234 0.00093 -0.00137 -0.17779 177 2PX 0.00203 -0.00158 0.00036 -0.00055 0.00636 178 2PY -0.00079 0.00245 0.00261 -0.00314 0.03934 179 2PZ -0.00135 -0.00155 0.00268 0.00084 -0.01473 180 3S 0.00033 0.00364 0.00163 -0.00165 -0.24634 181 3PX 0.00127 -0.00128 0.00074 -0.00027 0.00455 182 3PY -0.00037 0.00200 0.00161 -0.00232 0.02576 183 3PZ -0.00048 -0.00105 0.00200 0.00130 -0.01066 184 4XX 0.00001 0.00004 -0.00003 -0.00004 -0.01619 185 4YY -0.00023 0.00016 0.00012 -0.00005 -0.01262 186 4ZZ 0.00030 -0.00004 -0.00017 0.00001 -0.01277 187 4XY 0.00004 -0.00043 0.00001 0.00006 0.00166 188 4XZ -0.00017 -0.00001 0.00010 0.00001 0.00340 189 4YZ -0.00001 0.00006 -0.00001 -0.00017 -0.00109 176 177 178 179 180 176 2S 0.50274 177 2PX -0.01603 0.61893 178 2PY -0.07420 0.05182 0.66750 179 2PZ 0.02194 0.12922 -0.00024 0.74388 180 3S 0.59439 -0.01669 -0.21225 0.11207 0.76065 181 3PX -0.01075 0.37211 0.06147 0.14988 -0.01069 182 3PY -0.04952 0.05983 0.42594 -0.00054 -0.13519 183 3PZ 0.01633 0.13510 -0.00843 0.49384 0.07651 184 4XX -0.00080 0.00625 -0.00495 0.00255 -0.00067 185 4YY -0.00842 0.00035 0.04102 0.00096 -0.01783 186 4ZZ -0.00781 -0.00492 -0.00627 -0.01860 -0.01079 187 4XY -0.00377 0.02715 0.00461 0.00501 -0.00352 188 4XZ -0.00727 -0.00842 -0.00122 0.00375 -0.00701 189 4YZ 0.00217 0.00342 -0.00831 0.02954 0.00676 181 182 183 184 185 181 3PX 0.23556 182 3PY 0.05351 0.27449 183 3PZ 0.12928 -0.00436 0.33562 184 4XX 0.00334 -0.00252 0.00185 0.00074 185 4YY 0.00225 0.02579 -0.00022 -0.00028 0.00293 186 4ZZ -0.00471 -0.00415 -0.01187 0.00002 -0.00029 187 4XY 0.01606 0.00408 0.00536 0.00009 0.00013 188 4XZ -0.00438 -0.00132 0.00179 -0.00011 0.00005 189 4YZ 0.00422 -0.00516 0.01899 0.00027 -0.00043 186 187 188 189 186 4ZZ 0.00115 187 4XY -0.00025 0.00154 188 4XZ -0.00011 -0.00035 0.00055 189 4YZ -0.00061 -0.00006 0.00011 0.00156 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05261 2 2S -0.01388 0.33256 3 2PX 0.00000 0.00000 0.35370 4 2PY 0.00000 0.00000 0.00000 0.42805 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.37249 6 3S -0.03169 0.22153 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10356 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06761 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08662 10 4XX -0.00098 -0.00823 0.00000 0.00000 0.00000 11 4YY -0.00136 -0.00089 0.00000 0.00000 0.00000 12 4ZZ -0.00119 -0.00395 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 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00009 0.00003 -0.00002 0.00007 18 2PX 0.00000 0.00020 0.00187 0.00023 0.00123 19 2PY 0.00000 0.00001 0.00027 -0.00001 0.00012 20 2PZ 0.00000 0.00006 0.00077 0.00006 0.00032 21 3S 0.00005 -0.00009 -0.00022 -0.00008 0.00158 22 3PX 0.00000 0.00035 0.00670 0.00092 0.00586 23 3PY -0.00001 0.00032 0.00053 0.00001 0.00076 24 3PZ -0.00008 0.00091 0.00443 0.00082 0.00060 25 4XX 0.00000 0.00002 0.00007 0.00002 0.00005 26 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 29 4XZ 0.00000 0.00003 0.00011 0.00002 0.00002 30 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.00003 0.00006 -0.00004 -0.00007 37 3PX 0.00001 -0.00021 -0.00027 -0.00041 -0.00043 38 3PY 0.00000 -0.00001 0.00037 0.00007 0.00017 39 3PZ 0.00000 -0.00009 0.00001 -0.00034 0.00000 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 -0.00066 0.00000 -0.00298 0.00000 47 2S -0.00066 0.01406 0.00000 0.04391 0.00000 48 2PX 0.00000 0.00000 0.01689 0.00000 0.00000 49 2PY -0.00298 0.04390 0.00000 0.10306 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.01345 51 3S 0.00022 0.00850 0.00000 0.03420 0.00000 52 3PX 0.00000 0.00000 0.02495 0.00000 0.00000 53 3PY -0.00027 0.01059 0.00000 0.01765 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.02001 55 4XX 0.00000 -0.00058 0.00000 -0.00161 0.00000 56 4YY -0.00028 0.00372 0.00000 0.00305 0.00000 57 4ZZ 0.00000 -0.00072 0.00000 -0.00139 0.00000 58 4XY 0.00000 0.00000 0.00216 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 0.00225 61 5 H 1S -0.00228 0.03690 0.00793 0.03847 0.05132 62 2S -0.00156 0.01878 0.00288 0.02290 0.03190 63 6 H 1S 0.00000 -0.00021 -0.00002 -0.00048 0.00001 64 2S 0.00025 -0.00404 -0.00034 -0.00663 -0.00022 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 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 -0.00002 -0.00004 0.00000 -0.00004 70 3S 0.00000 -0.00003 0.00036 0.00000 0.00011 71 3PX 0.00002 -0.00059 -0.00051 0.00000 -0.00063 72 3PY 0.00000 0.00000 0.00000 0.00009 0.00000 73 3PZ 0.00002 -0.00062 -0.00031 0.00000 -0.00069 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 0.00001 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 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 0.00001 0.00003 0.00000 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 0.00000 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 -0.00001 0.00000 -0.00001 87 3S 0.00000 0.00000 -0.00010 -0.00008 -0.00011 88 3PX 0.00001 -0.00029 -0.00048 0.00014 -0.00123 89 3PY 0.00000 -0.00003 -0.00026 0.00002 -0.00039 90 3PZ 0.00001 -0.00023 -0.00085 0.00001 -0.00083 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 -0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00001 0.00000 0.00004 0.00000 101 12 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 102 2S 0.00001 -0.00014 -0.00057 -0.00047 -0.00021 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 -0.00001 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 -0.00005 -0.00069 0.00006 -0.00003 109 3PX 0.00000 0.00000 -0.00016 -0.00001 0.00000 110 3PY 0.00000 0.00001 0.00000 -0.00002 0.00001 111 3PZ 0.00000 0.00001 0.00003 0.00000 -0.00005 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 0.00001 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00002 0.00008 -0.00003 -0.00002 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 124 2PX 0.00000 -0.00002 -0.00009 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 -0.00057 -0.00076 -0.00002 -0.00003 128 3PX 0.00005 -0.00086 -0.00006 -0.00002 -0.00005 129 3PY 0.00000 0.00001 0.00006 -0.00012 0.00000 130 3PZ 0.00000 -0.00002 -0.00003 0.00000 -0.00015 131 4XX 0.00000 0.00000 0.00002 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 0.00011 0.00000 0.00001 139 18 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 140 2S 0.00000 -0.00009 -0.00046 0.00000 0.00016 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00017 -0.00052 -0.00020 0.00001 143 2PX 0.00000 -0.00050 -0.00057 -0.00023 -0.00040 144 2PY 0.00000 -0.00005 -0.00033 -0.00001 -0.00024 145 2PZ 0.00000 -0.00019 -0.00046 -0.00005 0.00001 146 3S 0.00010 -0.00108 -0.00375 -0.00142 -0.00004 147 3PX 0.00029 -0.00351 0.00031 -0.00101 -0.00346 148 3PY 0.00003 -0.00050 -0.00201 -0.00009 -0.00105 149 3PZ 0.00009 -0.00101 -0.00139 -0.00016 0.00004 150 4XX 0.00000 0.00003 0.00016 -0.00002 0.00008 151 4YY 0.00000 -0.00002 -0.00007 0.00000 -0.00003 152 4ZZ 0.00000 0.00002 0.00010 -0.00001 0.00001 153 4XY 0.00000 0.00001 0.00001 0.00000 0.00002 154 4XZ 0.00000 0.00002 0.00013 0.00001 0.00003 155 4YZ 0.00000 0.00000 0.00006 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00018 0.00049 0.00002 0.00017 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 -0.00004 0.00100 0.00005 -0.00012 160 22 O 1S 0.00000 -0.00007 -0.00042 -0.00007 -0.00030 161 2S -0.00002 0.00123 0.00793 0.00179 0.00540 162 2PX -0.00023 0.01163 0.01476 0.00636 0.01937 163 2PY -0.00005 0.00233 0.00492 -0.00073 0.00370 164 2PZ -0.00013 0.00563 0.02016 0.00360 0.00309 165 3S 0.00037 -0.00405 0.00779 -0.00266 0.00958 166 3PX -0.00205 0.02127 0.00872 0.00721 0.01956 167 3PY -0.00079 0.00710 0.00657 -0.00457 0.00651 168 3PZ -0.00126 0.01049 0.02145 0.00437 -0.00174 169 4XX -0.00006 0.00082 -0.00105 0.00079 0.00109 170 4YY -0.00001 0.00013 0.00047 0.00000 0.00044 171 4ZZ -0.00002 0.00024 0.00134 0.00049 -0.00045 172 4XY -0.00007 0.00081 0.00075 0.00022 0.00104 173 4XZ -0.00016 0.00148 0.00068 0.00040 0.00008 174 4YZ -0.00005 0.00045 0.00134 0.00014 0.00010 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00003 -0.00003 -0.00007 -0.00003 177 2PX 0.00000 -0.00004 0.00007 -0.00016 -0.00005 178 2PY 0.00000 -0.00017 -0.00008 -0.00034 -0.00005 179 2PZ 0.00000 0.00001 -0.00008 -0.00013 0.00003 180 3S -0.00001 -0.00010 -0.00115 0.00120 -0.00084 181 3PX 0.00003 -0.00090 0.00052 -0.00165 -0.00102 182 3PY 0.00012 -0.00335 -0.00153 -0.00361 -0.00042 183 3PZ -0.00001 0.00029 -0.00155 -0.00159 -0.00018 184 4XX 0.00000 0.00000 -0.00001 -0.00004 0.00002 185 4YY 0.00000 -0.00003 -0.00001 -0.00006 0.00001 186 4ZZ 0.00000 0.00000 0.00002 -0.00002 0.00000 187 4XY 0.00000 0.00002 0.00002 0.00012 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 189 4YZ 0.00000 0.00001 0.00001 0.00006 0.00000 6 7 8 9 10 6 3S 0.29974 7 3PX 0.00000 0.12472 8 3PY 0.00000 0.00000 0.05430 9 3PZ 0.00000 0.00000 0.00000 0.08174 10 4XX -0.00569 0.00000 0.00000 0.00000 0.00257 11 4YY -0.00013 0.00000 0.00000 0.00000 -0.00022 12 4ZZ -0.00315 0.00000 0.00000 0.00000 -0.00017 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 0.00014 0.00009 0.00000 0.00002 0.00000 17 2S -0.00004 -0.00126 -0.00033 0.00072 0.00003 18 2PX 0.00261 0.00615 0.00210 0.00580 0.00008 19 2PY 0.00095 0.00128 0.00017 0.00057 0.00002 20 2PZ -0.00004 0.00484 0.00095 0.00028 0.00007 21 3S 0.00281 -0.00116 -0.00008 0.00367 0.00050 22 3PX 0.00466 0.00920 0.00427 0.01035 0.00053 23 3PY 0.00185 0.00120 -0.00005 0.00122 0.00019 24 3PZ 0.00257 0.00994 0.00215 -0.00078 0.00046 25 4XX 0.00019 0.00050 0.00013 0.00022 0.00000 26 4YY -0.00014 -0.00024 0.00000 -0.00005 0.00000 27 4ZZ 0.00001 0.00010 -0.00004 -0.00002 0.00000 28 4XY 0.00002 0.00004 0.00000 0.00004 0.00000 29 4XZ 0.00013 0.00025 0.00005 0.00003 0.00000 30 4YZ 0.00000 0.00006 -0.00001 0.00000 0.00000 31 3 C 1S 0.00000 0.00001 -0.00001 0.00000 0.00000 32 2S -0.00024 -0.00037 -0.00005 -0.00029 0.00000 33 2PX -0.00001 -0.00015 0.00030 -0.00014 0.00000 34 2PY -0.00053 -0.00023 -0.00029 -0.00013 0.00000 35 2PZ 0.00006 -0.00034 0.00025 0.00002 0.00000 36 3S -0.00063 0.00011 -0.00066 -0.00047 0.00001 37 3PX -0.00028 -0.00120 0.00185 -0.00121 -0.00002 38 3PY -0.00030 0.00116 -0.00036 0.00043 0.00003 39 3PZ 0.00002 -0.00058 0.00013 -0.00008 0.00000 40 4XX 0.00000 0.00001 0.00000 0.00003 0.00000 41 4YY 0.00002 -0.00002 0.00003 -0.00001 0.00000 42 4ZZ 0.00000 0.00004 -0.00003 0.00001 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 44 4XZ 0.00001 0.00005 -0.00003 0.00001 0.00000 45 4YZ 0.00001 0.00001 0.00000 0.00000 0.00000 46 4 C 1S 0.00022 0.00000 -0.00027 0.00000 0.00000 47 2S 0.00850 0.00000 0.01059 0.00000 -0.00058 48 2PX 0.00000 0.02495 0.00000 0.00000 0.00000 49 2PY 0.03419 0.00000 0.01765 0.00000 -0.00162 50 2PZ 0.00000 0.00000 0.00000 0.02001 0.00000 51 3S -0.02066 0.00000 -0.00415 0.00000 -0.00086 52 3PX 0.00000 0.03516 0.00000 0.00000 0.00000 53 3PY -0.00417 0.00000 0.00160 0.00000 -0.00173 54 3PZ 0.00000 0.00000 0.00000 0.02759 0.00000 55 4XX -0.00086 0.00000 -0.00173 0.00000 0.00004 56 4YY 0.00373 0.00000 0.00134 0.00000 -0.00004 57 4ZZ -0.00221 0.00000 -0.00081 0.00000 0.00000 58 4XY 0.00000 0.00129 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 0.00098 0.00000 61 5 H 1S 0.05109 0.00330 0.01136 0.02349 -0.00138 62 2S 0.03020 -0.00079 0.00772 0.02377 -0.00261 63 6 H 1S -0.00438 -0.00015 -0.00396 0.00001 0.00000 64 2S -0.01600 -0.00044 -0.00968 0.00021 0.00021 65 7 C 1S 0.00001 0.00002 0.00000 0.00004 0.00000 66 2S 0.00008 -0.00065 0.00000 -0.00032 0.00000 67 2PX -0.00034 -0.00035 0.00000 -0.00045 0.00000 68 2PY 0.00000 0.00000 -0.00004 0.00000 0.00000 69 2PZ 0.00017 -0.00158 -0.00001 0.00009 0.00000 70 3S 0.00047 0.00174 0.00000 0.00066 -0.00004 71 3PX -0.00225 -0.00124 0.00000 -0.00274 0.00004 72 3PY 0.00000 0.00000 -0.00020 0.00000 0.00000 73 3PZ -0.00168 -0.00234 -0.00001 -0.00122 -0.00005 74 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 75 4YY -0.00002 -0.00003 0.00000 -0.00004 0.00000 76 4ZZ 0.00006 0.00014 0.00000 0.00012 0.00000 77 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 78 4XZ 0.00002 0.00005 0.00000 0.00010 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00001 0.00003 0.00001 -0.00004 0.00000 81 2S -0.00029 0.00045 0.00014 -0.00034 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00015 0.00000 -0.00010 -0.00019 0.00000 84 2PX -0.00017 -0.00053 0.00037 -0.00080 0.00000 85 2PY -0.00004 -0.00022 0.00003 -0.00008 0.00000 86 2PZ -0.00040 -0.00056 0.00002 -0.00077 0.00000 87 3S -0.00079 -0.00069 -0.00029 -0.00045 0.00000 88 3PX -0.00156 -0.00149 0.00180 -0.00467 -0.00001 89 3PY -0.00041 -0.00149 0.00008 -0.00119 -0.00001 90 3PZ -0.00183 -0.00410 0.00119 -0.00299 -0.00002 91 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 92 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00001 -0.00001 0.00001 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 0.00001 -0.00001 0.00000 0.00001 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 98 2S 0.00012 -0.00010 0.00017 0.00006 0.00000 99 11 H 1S 0.00001 0.00000 0.00003 0.00000 0.00000 100 2S 0.00040 0.00007 0.00037 0.00002 0.00000 101 12 H 1S -0.00045 -0.00066 0.00017 -0.00012 0.00000 102 2S -0.00292 -0.00300 0.00034 -0.00089 -0.00003 103 13 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 104 2S -0.00006 -0.00045 0.00004 -0.00001 0.00000 105 2PX -0.00015 -0.00059 -0.00006 -0.00002 0.00000 106 2PY -0.00004 -0.00004 -0.00001 -0.00001 0.00000 107 2PZ 0.00001 0.00003 0.00000 -0.00002 0.00000 108 3S -0.00107 -0.00499 0.00095 -0.00021 -0.00001 109 3PX -0.00024 -0.00060 -0.00019 -0.00001 0.00002 110 3PY -0.00032 0.00039 -0.00007 -0.00001 0.00000 111 3PZ 0.00008 0.00016 -0.00002 -0.00026 0.00000 112 4XX 0.00001 0.00003 0.00000 0.00000 0.00000 113 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 119 2S 0.00004 0.00029 0.00001 0.00002 0.00000 120 15 H 1S 0.00002 0.00001 -0.00003 0.00000 0.00000 121 2S 0.00031 0.00085 -0.00059 -0.00014 0.00000 122 16 C 1S 0.00001 0.00004 0.00000 0.00000 0.00000 123 2S -0.00039 -0.00054 -0.00001 -0.00004 0.00000 124 2PX -0.00103 -0.00093 -0.00007 -0.00012 0.00001 125 2PY 0.00001 -0.00001 -0.00005 0.00000 0.00000 126 2PZ -0.00005 -0.00001 0.00000 -0.00009 0.00000 127 3S -0.00287 -0.00326 -0.00007 -0.00021 0.00002 128 3PX -0.00332 0.00013 -0.00011 -0.00021 0.00011 129 3PY 0.00010 0.00014 -0.00044 0.00001 0.00000 130 3PZ -0.00013 -0.00007 0.00000 -0.00061 0.00001 131 4XX 0.00014 0.00044 0.00001 0.00003 0.00000 132 4YY -0.00001 -0.00009 0.00000 0.00000 0.00000 133 4ZZ -0.00003 -0.00011 0.00000 0.00000 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 0.00001 0.00003 0.00000 0.00000 0.00000 138 2S 0.00046 0.00124 0.00011 0.00012 0.00000 139 18 H 1S -0.00045 -0.00048 -0.00014 0.00009 0.00000 140 2S -0.00210 -0.00172 -0.00058 0.00049 -0.00004 141 19 C 1S 0.00007 0.00024 0.00007 -0.00002 0.00000 142 2S -0.00077 -0.00343 -0.00115 0.00097 0.00004 143 2PX -0.00349 -0.00246 -0.00025 -0.00079 0.00014 144 2PY 0.00049 -0.00178 -0.00087 -0.00083 0.00003 145 2PZ -0.00159 -0.00220 0.00017 0.00003 0.00005 146 3S 0.00114 -0.00718 -0.00271 0.00295 0.00005 147 3PX -0.00871 0.00157 0.00029 -0.00414 0.00006 148 3PY 0.00058 -0.00176 0.00005 -0.00046 -0.00002 149 3PZ -0.00128 -0.00325 -0.00026 -0.00045 0.00043 150 4XX -0.00025 0.00049 0.00008 0.00008 -0.00001 151 4YY -0.00017 -0.00061 0.00004 -0.00019 0.00000 152 4ZZ 0.00033 0.00059 -0.00007 0.00004 0.00000 153 4XY 0.00002 -0.00015 -0.00008 -0.00007 0.00000 154 4XZ 0.00006 0.00008 -0.00003 0.00001 0.00002 155 4YZ 0.00002 0.00010 -0.00002 0.00000 0.00001 156 20 H 1S 0.00021 0.00022 -0.00007 0.00011 0.00000 157 2S 0.00178 0.00190 -0.00023 0.00035 0.00004 158 21 H 1S -0.00005 0.00032 0.00003 0.00001 0.00000 159 2S -0.00222 0.00603 0.00084 -0.00068 -0.00023 160 22 O 1S 0.00133 0.00029 -0.00027 0.00044 -0.00004 161 2S -0.02021 -0.00428 0.00287 -0.00588 0.00111 162 2PX 0.00349 0.00051 0.00069 0.00347 -0.00088 163 2PY 0.00289 -0.00129 0.00461 0.00029 0.00079 164 2PZ 0.00684 0.00776 0.00155 -0.00120 0.00394 165 3S -0.06296 -0.01155 0.00244 -0.01076 0.00123 166 3PX 0.00095 -0.00193 -0.00011 0.00196 -0.00176 167 3PY 0.00839 -0.00310 0.01104 0.00114 0.00111 168 3PZ 0.01610 0.00886 0.00298 -0.00697 0.00637 169 4XX 0.00153 -0.00127 0.00052 0.00103 -0.00004 170 4YY 0.00058 -0.00036 -0.00023 0.00029 0.00008 171 4ZZ 0.00101 0.00207 0.00016 -0.00055 0.00009 172 4XY 0.00017 0.00001 0.00020 0.00006 -0.00006 173 4XZ 0.00042 0.00000 0.00004 0.00005 -0.00001 174 4YZ 0.00017 0.00020 0.00012 0.00001 0.00018 175 23 O 1S -0.00013 0.00000 -0.00014 -0.00001 0.00000 176 2S 0.00200 0.00009 0.00147 0.00034 0.00000 177 2PX -0.00074 0.00019 -0.00020 -0.00007 0.00000 178 2PY -0.00427 0.00105 -0.00423 0.00087 0.00000 179 2PZ 0.00027 -0.00124 -0.00151 -0.00029 0.00000 180 3S 0.01262 -0.00127 0.00962 -0.00039 -0.00004 181 3PX -0.00356 -0.00142 0.00009 -0.00098 -0.00006 182 3PY -0.01640 0.00199 -0.01059 0.00303 -0.00001 183 3PZ 0.00197 -0.00482 -0.00484 -0.00248 0.00005 184 4XX 0.00004 -0.00009 -0.00019 0.00016 0.00000 185 4YY -0.00062 0.00005 -0.00056 0.00015 0.00000 186 4ZZ -0.00011 0.00011 -0.00017 -0.00006 0.00000 187 4XY 0.00000 0.00001 0.00010 0.00000 0.00000 188 4XZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 189 4YZ -0.00001 0.00000 -0.00001 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00122 12 4ZZ -0.00012 0.00177 13 4XY 0.00000 0.00000 0.00157 14 4XZ 0.00000 0.00000 0.00000 0.00159 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00181 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00001 0.00003 0.00001 18 2PX -0.00001 -0.00002 0.00002 0.00011 0.00001 19 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 20 2PZ 0.00000 -0.00001 0.00001 0.00003 0.00000 21 3S -0.00008 -0.00023 -0.00001 0.00008 0.00002 22 3PX -0.00013 -0.00020 0.00005 0.00028 0.00007 23 3PY -0.00002 -0.00011 0.00004 0.00004 0.00000 24 3PZ -0.00009 -0.00011 0.00003 0.00003 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00001 0.00000 0.00000 0.00000 0.00001 37 3PX 0.00001 0.00001 0.00006 -0.00002 0.00006 38 3PY 0.00001 -0.00002 0.00002 0.00001 0.00001 39 3PZ 0.00000 0.00000 0.00004 0.00000 0.00001 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 -0.00028 0.00000 0.00000 0.00000 0.00000 47 2S 0.00372 -0.00072 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00216 0.00000 0.00000 49 2PY 0.00305 -0.00139 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00225 51 3S 0.00373 -0.00221 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00129 0.00000 0.00000 53 3PY 0.00134 -0.00081 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00098 55 4XX -0.00004 0.00000 0.00000 0.00000 0.00000 56 4YY -0.00006 -0.00004 0.00000 0.00000 0.00000 57 4ZZ -0.00004 0.00005 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00001 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 -0.00018 61 5 H 1S -0.00041 0.00209 0.00064 0.00044 0.00359 62 2S -0.00056 0.00337 0.00014 0.00008 0.00064 63 6 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 64 2S -0.00032 0.00033 0.00001 0.00001 0.00022 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 0.00001 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 70 3S 0.00000 0.00007 0.00000 0.00000 0.00000 71 3PX -0.00003 0.00008 0.00000 0.00008 0.00000 72 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00002 73 3PZ -0.00002 0.00014 0.00000 0.00008 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 0.00000 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 0.00000 0.00001 0.00000 -0.00001 0.00000 88 3PX 0.00000 0.00006 -0.00001 0.00000 -0.00001 89 3PY 0.00000 0.00001 0.00000 -0.00001 0.00000 90 3PZ -0.00001 0.00005 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 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00005 -0.00001 0.00000 0.00000 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 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 0.00000 0.00001 -0.00001 0.00000 0.00000 109 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 111 3PZ 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00001 0.00000 0.00001 0.00000 128 3PX 0.00001 -0.00002 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00000 0.00002 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00001 0.00001 0.00002 0.00001 0.00002 143 2PX -0.00003 0.00003 0.00007 0.00008 0.00005 144 2PY 0.00000 0.00001 0.00000 -0.00001 0.00000 145 2PZ -0.00001 0.00001 0.00002 0.00002 0.00001 146 3S -0.00010 0.00006 0.00006 -0.00004 0.00007 147 3PX -0.00021 0.00050 0.00013 0.00005 0.00004 148 3PY 0.00003 -0.00001 -0.00008 -0.00009 -0.00004 149 3PZ -0.00006 -0.00011 0.00001 0.00000 0.00000 150 4XX 0.00000 0.00001 0.00001 0.00002 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 0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 -0.00007 -0.00001 -0.00002 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00009 0.00002 0.00001 -0.00001 160 22 O 1S 0.00000 -0.00001 -0.00005 -0.00009 -0.00003 161 2S -0.00019 0.00021 0.00087 0.00166 0.00057 162 2PX -0.00052 0.00162 0.00035 0.00279 0.00102 163 2PY 0.00017 0.00032 0.00028 0.00123 0.00016 164 2PZ -0.00025 -0.00069 0.00138 0.00027 0.00003 165 3S -0.00005 0.00061 0.00101 0.00119 0.00077 166 3PX -0.00162 0.00391 -0.00001 0.00080 0.00057 167 3PY -0.00053 0.00066 0.00077 0.00085 0.00048 168 3PZ -0.00071 -0.00229 0.00089 -0.00001 0.00000 169 4XX -0.00001 0.00005 0.00002 0.00001 -0.00002 170 4YY -0.00004 0.00003 0.00002 0.00010 0.00001 171 4ZZ 0.00000 -0.00003 0.00002 -0.00002 -0.00001 172 4XY 0.00000 0.00004 0.00000 0.00011 -0.00003 173 4XZ -0.00003 0.00000 0.00003 0.00007 0.00000 174 4YZ 0.00000 -0.00003 -0.00002 0.00002 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 178 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 179 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 180 3S 0.00013 -0.00001 -0.00002 -0.00004 0.00002 181 3PX 0.00010 0.00010 0.00006 0.00000 0.00008 182 3PY 0.00038 -0.00004 0.00008 -0.00004 0.00013 183 3PZ 0.00007 -0.00003 0.00006 0.00000 -0.00001 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00001 0.00000 0.00001 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 0.39185 21 3S -0.03626 0.23450 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11483 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07562 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 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 52 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 53 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00026 54 3PZ 0.00000 -0.00029 -0.00014 -0.00013 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 0.00000 -0.00002 -0.00004 0.00000 -0.00005 62 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00194 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00001 0.00005 0.00004 0.00005 65 7 C 1S 0.00000 -0.00055 -0.00010 -0.00069 -0.00217 66 2S -0.00060 0.01175 0.00158 0.00980 0.03226 67 2PX -0.00008 0.00109 0.01558 -0.00035 0.01189 68 2PY -0.00064 0.00958 0.00035 -0.00036 0.02711 69 2PZ -0.00230 0.03309 0.00938 0.02654 0.03730 70 3S 0.00057 0.00549 0.00072 0.01081 0.01332 71 3PX 0.00019 -0.00087 0.02581 -0.00098 0.00536 72 3PY -0.00040 0.00362 -0.00025 0.00130 0.01498 73 3PZ -0.00061 0.01568 0.00447 0.00875 0.00074 74 4XX 0.00001 -0.00036 0.00004 -0.00019 -0.00062 75 4YY 0.00001 -0.00045 -0.00002 -0.00027 -0.00070 76 4ZZ -0.00012 0.00170 0.00041 0.00200 -0.00077 77 4XY -0.00001 0.00010 0.00035 0.00000 0.00029 78 4XZ -0.00002 0.00017 0.00110 0.00021 0.00021 79 4YZ -0.00014 0.00145 0.00028 -0.00003 0.00176 80 8 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 81 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00016 84 2PX 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 85 2PY 0.00000 -0.00030 0.00000 -0.00052 -0.00036 86 2PZ 0.00000 -0.00005 -0.00001 -0.00005 -0.00005 87 3S -0.00001 -0.00108 -0.00004 -0.00519 0.00148 88 3PX 0.00000 -0.00010 -0.00102 0.00000 0.00004 89 3PY 0.00010 -0.00226 -0.00028 -0.00558 0.00101 90 3PZ -0.00009 0.00033 -0.00020 0.00027 0.00049 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00002 0.00001 0.00006 0.00003 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 94 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00003 0.00001 0.00008 0.00003 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 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 0.00169 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 0.00006 0.00021 0.00010 0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00008 0.00000 0.00015 0.00016 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 0.00746 0.00781 0.02215 125 2PY -0.00019 0.00379 0.00741 -0.00061 0.00602 126 2PZ -0.00062 0.01221 0.01973 0.00704 0.00976 127 3S 0.00028 0.00640 0.00841 0.01038 0.01788 128 3PX -0.00067 0.01063 -0.00107 0.00493 0.01371 129 3PY -0.00022 0.00174 0.00521 0.00044 0.00355 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 -0.00018 -0.00038 -0.00001 -0.00009 138 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 139 18 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 140 2S 0.00018 -0.00271 0.00023 -0.00010 -0.00843 141 19 C 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 0.00002 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00005 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00001 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00007 -0.00041 0.00000 0.00000 166 3PX 0.00000 -0.00022 -0.00135 -0.00002 -0.00006 167 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 168 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 169 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.29356 22 3PX 0.00000 0.13457 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 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 48 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 49 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 50 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 51 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 52 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 53 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 54 3PZ -0.00048 -0.00121 0.00043 -0.00007 0.00003 55 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 56 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 58 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 59 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 60 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 61 5 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 62 2S -0.00506 -0.00782 -0.00004 -0.00548 -0.00003 63 6 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 64 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 65 7 C 1S -0.00073 0.00003 -0.00067 -0.00155 0.00001 66 2S 0.01369 -0.00012 0.00769 0.01811 -0.00053 67 2PX 0.00012 0.02858 -0.00075 0.00651 0.00006 68 2PY 0.00627 -0.00001 -0.00083 0.01221 -0.00020 69 2PZ 0.03439 0.00427 0.01066 0.00354 -0.00091 70 3S -0.01157 0.00067 0.00480 0.00210 -0.00040 71 3PX -0.00246 0.04680 -0.00117 0.00505 -0.00018 72 3PY 0.00205 -0.00111 0.00079 0.01102 -0.00046 73 3PZ 0.01607 0.00457 0.00413 0.00065 -0.00021 74 4XX -0.00084 -0.00011 -0.00027 -0.00018 0.00002 75 4YY -0.00065 -0.00014 -0.00054 -0.00048 -0.00001 76 4ZZ 0.00204 0.00051 0.00077 -0.00084 0.00001 77 4XY 0.00005 0.00034 0.00000 0.00009 0.00000 78 4XZ 0.00000 0.00069 0.00000 0.00003 0.00000 79 4YZ 0.00074 0.00003 0.00005 0.00010 -0.00005 80 8 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 81 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 82 9 C 1S 0.00005 0.00000 0.00007 0.00007 0.00000 83 2S -0.00115 -0.00001 -0.00138 -0.00140 0.00000 84 2PX -0.00026 -0.00115 -0.00035 -0.00034 0.00000 85 2PY -0.00152 -0.00027 0.00058 -0.00242 0.00000 86 2PZ -0.00166 -0.00016 -0.00015 -0.00021 0.00000 87 3S -0.00123 -0.00079 -0.00657 0.00329 -0.00007 88 3PX -0.00022 -0.00495 -0.00034 -0.00048 0.00000 89 3PY -0.00338 -0.00136 -0.00205 0.00197 -0.00017 90 3PZ -0.00104 -0.00076 0.00089 -0.00058 -0.00006 91 4XX 0.00003 0.00001 0.00000 -0.00001 0.00000 92 4YY 0.00012 0.00003 0.00017 -0.00003 0.00000 93 4ZZ 0.00003 -0.00003 0.00007 0.00011 0.00000 94 4XY 0.00000 0.00022 -0.00001 0.00006 0.00000 95 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 96 4YZ 0.00022 0.00003 0.00021 0.00003 0.00000 97 10 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 98 2S 0.00160 -0.00013 0.00099 0.00242 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 -0.00109 -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 -0.00002 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 -0.00003 0.00020 -0.00011 0.00004 0.00000 119 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 120 15 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 121 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 122 16 C 1S 0.00005 -0.00012 -0.00021 -0.00038 -0.00002 123 2S 0.00399 0.00415 0.00296 0.00604 0.00042 124 2PX 0.01012 -0.00082 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 0.00441 -0.00069 0.00153 0.00037 130 3PZ 0.00942 0.00661 0.00083 -0.00343 0.00097 131 4XX 0.00088 -0.00132 0.00038 0.00124 0.00005 132 4YY -0.00034 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 -0.00075 -0.00497 0.00025 -0.00047 0.00013 138 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 139 18 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 140 2S -0.01128 0.00426 -0.00019 -0.01434 -0.00034 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 0.00000 0.00000 0.00000 143 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 144 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00004 0.00019 0.00001 0.00001 0.00000 147 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 148 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 149 3PZ 0.00000 -0.00001 0.00000 0.00006 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00003 -0.00004 -0.00002 -0.00001 0.00000 160 22 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 161 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 162 2PX -0.00041 -0.00134 -0.00007 -0.00013 0.00000 163 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 164 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 165 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 166 3PX -0.00356 -0.00698 -0.00044 -0.00073 0.00005 167 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 168 3PZ -0.00072 -0.00104 -0.00009 0.00126 0.00001 169 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 170 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 171 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 177 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 178 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 181 3PX -0.00007 0.00007 -0.00023 0.00000 0.00000 182 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 183 3PZ 0.00000 0.00001 -0.00003 0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 0.00000 0.00000 0.00001 0.00001 52 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 53 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 54 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 62 2S -0.00001 0.00011 0.00000 0.00006 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00002 -0.00014 -0.00001 -0.00002 -0.00013 66 2S -0.00045 0.00189 0.00009 0.00017 0.00141 67 2PX -0.00001 0.00050 0.00029 0.00134 0.00027 68 2PY -0.00025 0.00199 0.00000 0.00012 -0.00004 69 2PZ -0.00035 -0.00092 0.00026 0.00019 0.00193 70 3S -0.00145 0.00253 0.00003 0.00004 0.00037 71 3PX -0.00002 0.00048 0.00021 0.00103 0.00002 72 3PY -0.00041 0.00106 -0.00001 -0.00002 -0.00001 73 3PZ -0.00028 -0.00076 0.00004 0.00003 0.00005 74 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 75 4YY 0.00004 -0.00012 0.00000 -0.00002 0.00000 76 4ZZ -0.00017 0.00004 0.00000 0.00004 -0.00008 77 4XY 0.00000 -0.00002 0.00000 -0.00001 0.00000 78 4XZ -0.00004 0.00005 0.00002 -0.00003 -0.00001 79 4YZ 0.00001 -0.00009 0.00000 -0.00003 0.00002 80 8 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 81 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00003 -0.00001 0.00000 0.00000 0.00001 84 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 85 2PY 0.00014 -0.00002 0.00000 0.00000 0.00009 86 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 87 3S 0.00044 -0.00011 0.00000 -0.00002 0.00013 88 3PX -0.00002 0.00003 0.00005 0.00010 0.00000 89 3PY 0.00071 -0.00016 0.00000 -0.00001 0.00016 90 3PZ 0.00000 0.00000 0.00001 0.00000 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 -0.00002 0.00001 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 0.00001 -0.00001 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00002 0.00000 0.00000 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 -0.00005 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 -0.00001 0.00000 0.00003 0.00000 138 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 139 18 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 140 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 141 19 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 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 0.34894 34 2PY 0.00000 0.00000 0.00000 0.41139 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39187 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 0.07560 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 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 0.00020 0.00001 0.00006 48 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 49 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 50 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 51 3S 0.00014 -0.00004 0.00261 0.00094 -0.00004 52 3PX 0.00009 -0.00126 0.00616 0.00128 0.00484 53 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 54 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 55 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 56 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 58 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 59 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 60 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00005 0.00004 0.00005 63 6 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 64 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00193 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00016 67 2PX 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 68 2PY 0.00000 -0.00030 0.00000 -0.00052 -0.00036 69 2PZ 0.00000 -0.00005 -0.00001 -0.00005 -0.00005 70 3S -0.00001 -0.00108 -0.00004 -0.00519 0.00148 71 3PX 0.00000 -0.00010 -0.00102 0.00000 0.00004 72 3PY 0.00010 -0.00226 -0.00028 -0.00558 0.00101 73 3PZ -0.00009 0.00033 -0.00020 0.00027 0.00050 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00002 0.00001 0.00006 0.00003 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 77 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00003 0.00001 0.00008 0.00003 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 82 9 C 1S 0.00000 -0.00055 -0.00010 -0.00069 -0.00217 83 2S -0.00060 0.01175 0.00159 0.00979 0.03226 84 2PX -0.00008 0.00109 0.01558 -0.00035 0.01190 85 2PY -0.00064 0.00957 0.00035 -0.00037 0.02709 86 2PZ -0.00230 0.03310 0.00939 0.02652 0.03733 87 3S 0.00057 0.00549 0.00073 0.01080 0.01333 88 3PX 0.00019 -0.00087 0.02581 -0.00098 0.00536 89 3PY -0.00040 0.00362 -0.00025 0.00131 0.01497 90 3PZ -0.00061 0.01568 0.00448 0.00874 0.00074 91 4XX 0.00001 -0.00036 0.00004 -0.00019 -0.00062 92 4YY 0.00001 -0.00045 -0.00002 -0.00027 -0.00071 93 4ZZ -0.00012 0.00171 0.00041 0.00200 -0.00077 94 4XY -0.00001 0.00010 0.00035 0.00000 0.00029 95 4XZ -0.00002 0.00017 0.00110 0.00021 0.00021 96 4YZ -0.00014 0.00145 0.00028 -0.00003 0.00176 97 10 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 98 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 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 0.01323 0.00744 0.00782 0.02213 106 2PY -0.00019 0.00380 0.00742 -0.00061 0.00604 107 2PZ -0.00062 0.01221 0.01972 0.00706 0.00976 108 3S 0.00028 0.00640 0.00840 0.01039 0.01788 109 3PX -0.00067 0.01063 -0.00107 0.00493 0.01370 110 3PY -0.00022 0.00175 0.00522 0.00043 0.00356 111 3PZ -0.00061 0.01010 0.01285 0.00455 -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 0.00067 0.00003 0.00025 118 14 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 119 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 120 15 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 121 2S 0.00018 -0.00271 0.00023 -0.00011 -0.00843 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 0.00006 0.00021 0.00010 0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00008 0.00000 0.00015 0.00016 141 19 C 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 0.00002 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00005 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00001 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00007 -0.00041 0.00000 0.00000 181 3PX 0.00000 -0.00021 -0.00135 -0.00002 -0.00006 182 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 183 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 184 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.29351 37 3PX 0.00000 0.13460 38 3PY 0.00000 0.00000 0.05434 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 0.00005 0.00000 -0.00001 -0.00008 0.00000 47 2S -0.00009 0.00035 0.00032 0.00091 0.00002 48 2PX -0.00022 0.00670 0.00053 0.00442 0.00007 49 2PY -0.00008 0.00093 0.00001 0.00082 0.00002 50 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 51 3S 0.00281 0.00467 0.00185 0.00257 0.00019 52 3PX -0.00116 0.00921 0.00120 0.00994 0.00050 53 3PY -0.00008 0.00428 -0.00005 0.00215 0.00013 54 3PZ 0.00366 0.01035 0.00121 -0.00078 0.00022 55 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 56 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 57 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 58 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 59 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 60 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 61 5 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 62 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 63 6 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 64 2S -0.00506 -0.00782 -0.00004 -0.00547 -0.00003 65 7 C 1S 0.00005 0.00000 0.00007 0.00007 0.00000 66 2S -0.00115 -0.00001 -0.00138 -0.00140 0.00000 67 2PX -0.00026 -0.00115 -0.00035 -0.00034 0.00000 68 2PY -0.00152 -0.00027 0.00058 -0.00242 0.00000 69 2PZ -0.00166 -0.00016 -0.00015 -0.00021 0.00000 70 3S -0.00123 -0.00079 -0.00657 0.00329 -0.00007 71 3PX -0.00022 -0.00495 -0.00034 -0.00048 0.00000 72 3PY -0.00338 -0.00136 -0.00205 0.00197 -0.00017 73 3PZ -0.00104 -0.00077 0.00089 -0.00058 -0.00006 74 4XX 0.00003 0.00001 0.00000 -0.00001 0.00000 75 4YY 0.00012 0.00003 0.00017 -0.00003 0.00000 76 4ZZ 0.00003 -0.00003 0.00007 0.00011 0.00000 77 4XY 0.00000 0.00022 -0.00001 0.00006 0.00000 78 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 79 4YZ 0.00022 0.00003 0.00021 0.00003 0.00000 80 8 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 81 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 82 9 C 1S -0.00073 0.00003 -0.00067 -0.00155 0.00001 83 2S 0.01369 -0.00012 0.00768 0.01812 -0.00053 84 2PX 0.00012 0.02858 -0.00075 0.00651 0.00006 85 2PY 0.00626 -0.00001 -0.00083 0.01220 -0.00020 86 2PZ 0.03439 0.00427 0.01065 0.00354 -0.00091 87 3S -0.01156 0.00067 0.00480 0.00209 -0.00040 88 3PX -0.00246 0.04680 -0.00117 0.00505 -0.00018 89 3PY 0.00205 -0.00111 0.00079 0.01101 -0.00046 90 3PZ 0.01608 0.00457 0.00413 0.00065 -0.00021 91 4XX -0.00084 -0.00011 -0.00027 -0.00018 0.00002 92 4YY -0.00065 -0.00014 -0.00054 -0.00048 -0.00001 93 4ZZ 0.00205 0.00052 0.00077 -0.00084 0.00001 94 4XY 0.00005 0.00034 0.00000 0.00009 0.00000 95 4XZ 0.00000 0.00069 0.00000 0.00003 0.00000 96 4YZ 0.00074 0.00003 0.00005 0.00010 -0.00005 97 10 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 98 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 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 0.01011 -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 0.00622 0.01217 0.00131 109 3PX 0.00531 -0.00501 0.00062 0.00828 -0.00060 110 3PY 0.00027 0.00442 -0.00070 0.00153 0.00037 111 3PZ 0.00943 0.00660 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 -0.00075 -0.00497 0.00025 -0.00047 0.00013 119 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 120 15 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 121 2S -0.01128 0.00426 -0.00019 -0.01434 -0.00034 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 -0.00621 -0.00390 -0.00008 128 3PX 0.00110 0.00056 0.00211 -0.00136 0.00000 129 3PY -0.00452 -0.00001 -0.00398 -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 -0.00003 0.00020 -0.00011 0.00004 0.00000 138 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 139 18 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 140 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 0.00000 0.00000 0.00000 143 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 144 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00004 0.00019 0.00001 0.00001 0.00000 147 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 148 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 149 3PZ 0.00000 -0.00001 0.00000 0.00006 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00003 -0.00004 -0.00002 -0.00001 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 162 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 163 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 166 3PX -0.00007 0.00007 -0.00023 0.00000 0.00000 167 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 168 3PZ 0.00000 0.00001 -0.00002 0.00001 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 176 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 177 2PX -0.00041 -0.00134 -0.00007 -0.00013 0.00000 178 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 179 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 180 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 181 3PX -0.00356 -0.00698 -0.00044 -0.00072 0.00005 182 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 183 3PZ -0.00072 -0.00104 -0.00009 0.00126 0.00001 184 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 185 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 186 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00003 0.00000 48 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 49 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 50 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 51 3S -0.00014 0.00001 0.00002 0.00013 0.00000 52 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 53 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 54 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 64 2S -0.00001 0.00011 0.00000 0.00006 0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00003 -0.00001 0.00000 0.00000 0.00001 67 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 68 2PY 0.00014 -0.00002 0.00000 0.00000 0.00009 69 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 70 3S 0.00044 -0.00011 0.00000 -0.00002 0.00013 71 3PX -0.00002 0.00003 0.00005 0.00010 0.00000 72 3PY 0.00071 -0.00016 0.00000 -0.00001 0.00016 73 3PZ 0.00000 0.00000 0.00001 0.00000 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 -0.00002 0.00001 0.00000 0.00000 0.00000 82 9 C 1S 0.00002 -0.00014 -0.00001 -0.00002 -0.00013 83 2S -0.00046 0.00189 0.00009 0.00017 0.00141 84 2PX -0.00001 0.00050 0.00029 0.00134 0.00027 85 2PY -0.00025 0.00199 0.00000 0.00012 -0.00004 86 2PZ -0.00035 -0.00092 0.00026 0.00019 0.00193 87 3S -0.00145 0.00253 0.00003 0.00004 0.00037 88 3PX -0.00002 0.00049 0.00021 0.00103 0.00002 89 3PY -0.00041 0.00106 -0.00001 -0.00002 -0.00001 90 3PZ -0.00028 -0.00076 0.00004 0.00003 0.00005 91 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 92 4YY 0.00004 -0.00012 0.00000 -0.00002 0.00000 93 4ZZ -0.00017 0.00004 0.00000 0.00004 -0.00008 94 4XY 0.00000 -0.00002 0.00000 -0.00001 0.00000 95 4XZ -0.00004 0.00005 0.00002 -0.00003 -0.00001 96 4YZ 0.00001 -0.00009 0.00000 -0.00003 0.00002 97 10 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 98 2S -0.00036 0.00050 0.00000 0.00013 -0.00003 99 11 H 1S 0.00749 -0.00121 0.00018 0.00001 0.00002 100 2S 0.00679 -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 -0.00001 0.00000 0.00003 0.00000 119 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 120 15 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 121 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 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 0.00001 -0.00001 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00000 0.00000 0.00000 0.00000 141 19 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05261 47 2S -0.01388 0.33257 48 2PX 0.00000 0.00000 0.35371 49 2PY 0.00000 0.00000 0.00000 0.42805 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.37250 51 3S -0.03169 0.22152 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10356 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.06761 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.08662 55 4XX -0.00098 -0.00823 0.00000 0.00000 0.00000 56 4YY -0.00136 -0.00089 0.00000 0.00000 0.00000 57 4ZZ -0.00119 -0.00395 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 -0.00021 -0.00002 -0.00048 0.00001 62 2S 0.00025 -0.00404 -0.00034 -0.00663 -0.00022 63 6 H 1S -0.00228 0.03690 0.00793 0.03846 0.05133 64 2S -0.00156 0.01879 0.00288 0.02289 0.03191 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 -0.00002 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 70 3S 0.00000 0.00000 -0.00010 -0.00008 -0.00011 71 3PX 0.00001 -0.00029 -0.00048 0.00014 -0.00123 72 3PY 0.00000 -0.00003 -0.00026 0.00002 -0.00039 73 3PZ 0.00001 -0.00023 -0.00085 0.00001 -0.00084 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 -0.00001 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 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 -0.00002 -0.00004 0.00000 -0.00004 87 3S 0.00000 -0.00003 0.00036 0.00000 0.00011 88 3PX 0.00002 -0.00059 -0.00051 0.00000 -0.00063 89 3PY 0.00000 0.00000 0.00000 0.00009 0.00000 90 3PZ 0.00002 -0.00062 -0.00030 0.00000 -0.00068 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 0.00001 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 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 0.00001 0.00003 0.00000 0.00005 99 11 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 100 2S 0.00001 -0.00014 -0.00057 -0.00047 -0.00021 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00001 0.00000 0.00004 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 105 2PX 0.00000 -0.00002 -0.00009 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 -0.00057 -0.00076 -0.00002 -0.00003 109 3PX 0.00005 -0.00086 -0.00005 -0.00002 -0.00005 110 3PY 0.00000 0.00001 0.00006 -0.00012 0.00000 111 3PZ 0.00000 -0.00002 -0.00003 0.00000 -0.00015 112 4XX 0.00000 0.00000 0.00002 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 0.00011 0.00000 0.00001 120 15 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 121 2S 0.00000 -0.00009 -0.00046 0.00000 0.00016 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 -0.00001 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 0.00000 -0.00005 -0.00069 0.00006 -0.00003 128 3PX 0.00000 0.00000 -0.00016 -0.00001 0.00000 129 3PY 0.00000 0.00001 0.00000 -0.00002 0.00001 130 3PZ 0.00000 0.00001 0.00003 0.00000 -0.00005 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 0.00001 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00002 0.00008 -0.00003 -0.00002 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00017 -0.00052 -0.00020 0.00001 143 2PX 0.00000 -0.00050 -0.00057 -0.00023 -0.00040 144 2PY 0.00000 -0.00005 -0.00033 -0.00001 -0.00024 145 2PZ 0.00000 -0.00019 -0.00046 -0.00005 0.00001 146 3S 0.00010 -0.00108 -0.00375 -0.00142 -0.00004 147 3PX 0.00029 -0.00351 0.00031 -0.00101 -0.00346 148 3PY 0.00003 -0.00050 -0.00201 -0.00009 -0.00105 149 3PZ 0.00009 -0.00101 -0.00140 -0.00016 0.00004 150 4XX 0.00000 0.00003 0.00016 -0.00002 0.00008 151 4YY 0.00000 -0.00002 -0.00007 0.00000 -0.00003 152 4ZZ 0.00000 0.00002 0.00010 -0.00001 0.00001 153 4XY 0.00000 0.00001 0.00001 0.00000 0.00002 154 4XZ 0.00000 0.00002 0.00013 0.00001 0.00003 155 4YZ 0.00000 0.00000 0.00006 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00018 0.00049 0.00002 0.00017 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 -0.00004 0.00100 0.00005 -0.00012 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 -0.00003 -0.00003 -0.00007 -0.00003 162 2PX 0.00000 -0.00004 0.00007 -0.00016 -0.00005 163 2PY 0.00000 -0.00017 -0.00008 -0.00034 -0.00005 164 2PZ 0.00000 0.00001 -0.00008 -0.00013 0.00003 165 3S -0.00001 -0.00010 -0.00115 0.00120 -0.00084 166 3PX 0.00003 -0.00090 0.00052 -0.00165 -0.00102 167 3PY 0.00012 -0.00335 -0.00153 -0.00361 -0.00042 168 3PZ -0.00001 0.00029 -0.00155 -0.00159 -0.00018 169 4XX 0.00000 0.00000 -0.00001 -0.00004 0.00002 170 4YY 0.00000 -0.00003 -0.00001 -0.00006 0.00001 171 4ZZ 0.00000 0.00000 0.00002 -0.00002 0.00000 172 4XY 0.00000 0.00002 0.00002 0.00012 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 174 4YZ 0.00000 0.00001 0.00001 0.00006 0.00000 175 23 O 1S 0.00000 -0.00007 -0.00042 -0.00007 -0.00030 176 2S -0.00002 0.00123 0.00793 0.00179 0.00540 177 2PX -0.00023 0.01163 0.01476 0.00636 0.01937 178 2PY -0.00005 0.00233 0.00492 -0.00073 0.00370 179 2PZ -0.00013 0.00563 0.02017 0.00360 0.00309 180 3S 0.00037 -0.00405 0.00779 -0.00266 0.00958 181 3PX -0.00205 0.02127 0.00872 0.00721 0.01956 182 3PY -0.00079 0.00710 0.00657 -0.00457 0.00651 183 3PZ -0.00126 0.01049 0.02145 0.00438 -0.00174 184 4XX -0.00006 0.00082 -0.00105 0.00079 0.00109 185 4YY -0.00001 0.00013 0.00047 0.00000 0.00044 186 4ZZ -0.00002 0.00024 0.00134 0.00049 -0.00045 187 4XY -0.00007 0.00081 0.00075 0.00022 0.00104 188 4XZ -0.00016 0.00148 0.00068 0.00040 0.00008 189 4YZ -0.00005 0.00045 0.00134 0.00014 0.00010 51 52 53 54 55 51 3S 0.29970 52 3PX 0.00000 0.12473 53 3PY 0.00000 0.00000 0.05431 54 3PZ 0.00000 0.00000 0.00000 0.08173 55 4XX -0.00569 0.00000 0.00000 0.00000 0.00257 56 4YY -0.00013 0.00000 0.00000 0.00000 -0.00022 57 4ZZ -0.00315 0.00000 0.00000 0.00000 -0.00017 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 -0.00438 -0.00015 -0.00396 0.00001 0.00000 62 2S -0.01600 -0.00044 -0.00968 0.00022 0.00021 63 6 H 1S 0.05109 0.00330 0.01136 0.02349 -0.00138 64 2S 0.03020 -0.00079 0.00771 0.02377 -0.00261 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00015 0.00000 -0.00010 -0.00019 0.00000 67 2PX -0.00017 -0.00053 0.00037 -0.00080 0.00000 68 2PY -0.00004 -0.00022 0.00003 -0.00008 0.00000 69 2PZ -0.00040 -0.00056 0.00002 -0.00077 0.00000 70 3S -0.00079 -0.00069 -0.00029 -0.00045 0.00000 71 3PX -0.00156 -0.00149 0.00180 -0.00467 -0.00001 72 3PY -0.00041 -0.00149 0.00008 -0.00119 -0.00001 73 3PZ -0.00183 -0.00410 0.00119 -0.00299 -0.00002 74 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 75 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00001 -0.00001 0.00001 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 0.00001 -0.00001 0.00000 0.00001 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 81 2S 0.00012 -0.00010 0.00017 0.00006 0.00000 82 9 C 1S 0.00001 0.00002 0.00000 0.00004 0.00000 83 2S 0.00008 -0.00065 0.00000 -0.00032 0.00000 84 2PX -0.00033 -0.00035 0.00000 -0.00045 0.00000 85 2PY 0.00000 0.00000 -0.00004 0.00000 0.00000 86 2PZ 0.00017 -0.00157 -0.00001 0.00009 0.00000 87 3S 0.00047 0.00174 0.00000 0.00066 -0.00004 88 3PX -0.00225 -0.00125 0.00000 -0.00273 0.00004 89 3PY 0.00000 0.00000 -0.00020 0.00000 0.00000 90 3PZ -0.00167 -0.00234 -0.00001 -0.00122 -0.00005 91 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 92 4YY -0.00002 -0.00003 0.00000 -0.00004 0.00000 93 4ZZ 0.00006 0.00014 0.00000 0.00012 0.00000 94 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 95 4XZ 0.00002 0.00005 0.00000 0.00010 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00001 0.00003 0.00001 -0.00004 0.00000 98 2S -0.00029 0.00045 0.00014 -0.00034 0.00000 99 11 H 1S -0.00045 -0.00066 0.00017 -0.00012 0.00000 100 2S -0.00291 -0.00300 0.00034 -0.00089 -0.00003 101 12 H 1S 0.00001 0.00000 0.00003 0.00000 0.00000 102 2S 0.00040 0.00007 0.00037 0.00002 0.00000 103 13 C 1S 0.00001 0.00004 0.00000 0.00000 0.00000 104 2S -0.00039 -0.00054 -0.00001 -0.00004 0.00000 105 2PX -0.00103 -0.00093 -0.00007 -0.00012 0.00001 106 2PY 0.00001 -0.00001 -0.00005 0.00000 0.00000 107 2PZ -0.00005 -0.00001 0.00000 -0.00009 0.00000 108 3S -0.00286 -0.00325 -0.00007 -0.00021 0.00002 109 3PX -0.00331 0.00014 -0.00011 -0.00021 0.00011 110 3PY 0.00010 0.00014 -0.00044 0.00001 0.00000 111 3PZ -0.00013 -0.00007 0.00000 -0.00061 0.00001 112 4XX 0.00014 0.00044 0.00001 0.00003 0.00000 113 4YY -0.00001 -0.00009 0.00000 0.00000 0.00000 114 4ZZ -0.00003 -0.00011 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 -0.00001 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 0.00046 0.00124 0.00011 0.00012 0.00000 120 15 H 1S -0.00045 -0.00048 -0.00014 0.00009 0.00000 121 2S -0.00210 -0.00172 -0.00057 0.00049 -0.00004 122 16 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 123 2S -0.00006 -0.00045 0.00004 -0.00001 0.00000 124 2PX -0.00015 -0.00059 -0.00006 -0.00002 0.00000 125 2PY -0.00004 -0.00004 -0.00001 -0.00001 0.00000 126 2PZ 0.00001 0.00003 0.00000 -0.00002 0.00000 127 3S -0.00107 -0.00499 0.00095 -0.00021 -0.00001 128 3PX -0.00024 -0.00061 -0.00019 -0.00001 0.00002 129 3PY -0.00032 0.00039 -0.00007 -0.00001 0.00000 130 3PZ 0.00008 0.00016 -0.00002 -0.00026 0.00000 131 4XX 0.00001 0.00003 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00004 0.00029 0.00001 0.00002 0.00000 139 18 H 1S 0.00002 0.00001 -0.00003 0.00000 0.00000 140 2S 0.00031 0.00085 -0.00059 -0.00014 0.00000 141 19 C 1S 0.00007 0.00024 0.00007 -0.00002 0.00000 142 2S -0.00077 -0.00343 -0.00115 0.00097 0.00004 143 2PX -0.00349 -0.00246 -0.00024 -0.00079 0.00014 144 2PY 0.00049 -0.00178 -0.00087 -0.00083 0.00003 145 2PZ -0.00159 -0.00220 0.00017 0.00003 0.00005 146 3S 0.00114 -0.00718 -0.00271 0.00296 0.00005 147 3PX -0.00871 0.00157 0.00029 -0.00415 0.00006 148 3PY 0.00058 -0.00176 0.00005 -0.00046 -0.00002 149 3PZ -0.00128 -0.00325 -0.00026 -0.00045 0.00043 150 4XX -0.00025 0.00049 0.00008 0.00008 -0.00001 151 4YY -0.00017 -0.00061 0.00004 -0.00019 0.00000 152 4ZZ 0.00033 0.00059 -0.00007 0.00004 0.00000 153 4XY 0.00002 -0.00015 -0.00008 -0.00007 0.00000 154 4XZ 0.00006 0.00008 -0.00003 0.00001 0.00002 155 4YZ 0.00002 0.00010 -0.00002 0.00000 0.00001 156 20 H 1S 0.00021 0.00022 -0.00007 0.00011 0.00000 157 2S 0.00178 0.00190 -0.00023 0.00035 0.00004 158 21 H 1S -0.00005 0.00032 0.00003 0.00001 0.00000 159 2S -0.00222 0.00603 0.00084 -0.00068 -0.00023 160 22 O 1S -0.00013 0.00000 -0.00014 -0.00001 0.00000 161 2S 0.00200 0.00009 0.00147 0.00035 0.00000 162 2PX -0.00074 0.00019 -0.00020 -0.00007 0.00000 163 2PY -0.00427 0.00105 -0.00423 0.00087 0.00000 164 2PZ 0.00027 -0.00124 -0.00151 -0.00029 0.00000 165 3S 0.01262 -0.00127 0.00962 -0.00039 -0.00004 166 3PX -0.00356 -0.00142 0.00009 -0.00098 -0.00006 167 3PY -0.01640 0.00199 -0.01058 0.00302 -0.00001 168 3PZ 0.00197 -0.00482 -0.00484 -0.00248 0.00005 169 4XX 0.00004 -0.00009 -0.00019 0.00016 0.00000 170 4YY -0.00062 0.00005 -0.00056 0.00015 0.00000 171 4ZZ -0.00011 0.00011 -0.00017 -0.00006 0.00000 172 4XY 0.00000 0.00001 0.00010 0.00000 0.00000 173 4XZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 174 4YZ -0.00001 0.00000 -0.00001 0.00000 0.00000 175 23 O 1S 0.00133 0.00029 -0.00027 0.00044 -0.00004 176 2S -0.02020 -0.00428 0.00287 -0.00588 0.00111 177 2PX 0.00349 0.00051 0.00069 0.00347 -0.00088 178 2PY 0.00289 -0.00129 0.00461 0.00029 0.00079 179 2PZ 0.00684 0.00776 0.00155 -0.00120 0.00394 180 3S -0.06295 -0.01155 0.00244 -0.01076 0.00123 181 3PX 0.00095 -0.00193 -0.00011 0.00196 -0.00176 182 3PY 0.00839 -0.00310 0.01104 0.00115 0.00111 183 3PZ 0.01609 0.00886 0.00298 -0.00697 0.00637 184 4XX 0.00153 -0.00127 0.00052 0.00103 -0.00004 185 4YY 0.00058 -0.00036 -0.00023 0.00029 0.00008 186 4ZZ 0.00101 0.00207 0.00016 -0.00055 0.00009 187 4XY 0.00017 0.00001 0.00020 0.00006 -0.00006 188 4XZ 0.00042 0.00000 0.00004 0.00005 -0.00001 189 4YZ 0.00017 0.00020 0.00012 0.00001 0.00018 56 57 58 59 60 56 4YY 0.00122 57 4ZZ -0.00012 0.00177 58 4XY 0.00000 0.00000 0.00157 59 4XZ 0.00000 0.00000 0.00000 0.00159 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00181 61 5 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 62 2S -0.00032 0.00033 0.00001 0.00001 0.00022 63 6 H 1S -0.00041 0.00210 0.00064 0.00044 0.00359 64 2S -0.00056 0.00337 0.00014 0.00008 0.00064 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 0.00000 0.00001 0.00000 -0.00001 0.00000 71 3PX 0.00000 0.00006 -0.00001 0.00000 -0.00001 72 3PY 0.00000 0.00001 0.00000 -0.00001 0.00000 73 3PZ -0.00001 0.00005 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 0.00001 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 87 3S 0.00000 0.00007 0.00000 0.00000 0.00000 88 3PX -0.00003 0.00008 0.00000 0.00008 0.00000 89 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00002 90 3PZ -0.00002 0.00014 0.00000 0.00008 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 0.00005 -0.00001 0.00000 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 0.00000 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 0.00000 0.00001 0.00000 0.00001 0.00000 109 3PX 0.00001 -0.00002 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 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 0.00000 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 0.00002 0.00000 0.00002 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 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 0.00000 0.00001 -0.00001 0.00000 0.00000 128 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00001 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00001 0.00001 0.00002 0.00001 0.00002 143 2PX -0.00003 0.00003 0.00007 0.00008 0.00005 144 2PY 0.00000 0.00001 0.00000 -0.00001 0.00000 145 2PZ -0.00001 0.00001 0.00002 0.00002 0.00001 146 3S -0.00010 0.00006 0.00006 -0.00004 0.00007 147 3PX -0.00021 0.00050 0.00013 0.00005 0.00004 148 3PY 0.00003 -0.00001 -0.00008 -0.00009 -0.00004 149 3PZ -0.00006 -0.00011 0.00001 0.00000 0.00000 150 4XX 0.00000 0.00001 0.00001 0.00002 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 0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 -0.00007 -0.00001 -0.00002 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00009 0.00002 0.00001 -0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 163 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 164 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 165 3S 0.00013 -0.00001 -0.00002 -0.00004 0.00002 166 3PX 0.00010 0.00010 0.00006 0.00000 0.00008 167 3PY 0.00038 -0.00004 0.00008 -0.00004 0.00013 168 3PZ 0.00007 -0.00003 0.00006 0.00000 -0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00001 0.00000 0.00001 0.00000 0.00000 175 23 O 1S 0.00000 -0.00001 -0.00005 -0.00009 -0.00003 176 2S -0.00019 0.00021 0.00087 0.00166 0.00057 177 2PX -0.00052 0.00162 0.00035 0.00279 0.00102 178 2PY 0.00017 0.00032 0.00028 0.00124 0.00016 179 2PZ -0.00025 -0.00069 0.00138 0.00027 0.00003 180 3S -0.00005 0.00061 0.00101 0.00119 0.00077 181 3PX -0.00162 0.00391 -0.00001 0.00080 0.00057 182 3PY -0.00053 0.00066 0.00077 0.00085 0.00048 183 3PZ -0.00071 -0.00229 0.00089 -0.00001 0.00000 184 4XX -0.00001 0.00005 0.00002 0.00001 -0.00002 185 4YY -0.00004 0.00003 0.00002 0.00010 0.00001 186 4ZZ 0.00000 -0.00003 0.00002 -0.00002 -0.00001 187 4XY 0.00000 0.00004 0.00000 0.00011 -0.00003 188 4XZ -0.00003 0.00000 0.00003 0.00007 0.00000 189 4YZ 0.00000 -0.00003 -0.00002 0.00002 0.00000 61 62 63 64 65 61 5 H 1S 0.21513 62 2S 0.10465 0.14253 63 6 H 1S 0.00000 -0.00011 0.21512 64 2S -0.00011 -0.00002 0.10465 0.14252 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05282 66 2S 0.00000 0.00003 0.00000 0.00000 -0.01370 67 2PX 0.00000 -0.00008 0.00000 0.00002 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 69 2PZ 0.00000 0.00002 0.00000 0.00001 0.00000 70 3S 0.00002 0.00022 0.00000 0.00014 -0.02917 71 3PX -0.00006 -0.00057 0.00001 0.00029 0.00000 72 3PY 0.00002 0.00020 0.00001 0.00024 0.00000 73 3PZ -0.00001 -0.00001 0.00001 0.00042 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00098 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00134 76 4ZZ 0.00000 -0.00001 0.00000 0.00000 -0.00141 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 -0.00201 81 2S 0.00000 -0.00010 0.00000 0.00001 -0.00121 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00003 -0.00046 84 2PX 0.00000 0.00002 0.00000 -0.00008 0.00000 85 2PY 0.00000 0.00001 0.00000 0.00000 -0.00253 86 2PZ 0.00000 0.00001 0.00000 0.00002 0.00000 87 3S 0.00000 0.00014 0.00002 0.00022 -0.00031 88 3PX 0.00001 0.00029 -0.00006 -0.00057 0.00000 89 3PY 0.00001 0.00024 0.00002 0.00020 -0.00167 90 3PZ 0.00001 0.00042 -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 -0.00026 93 4ZZ 0.00000 0.00000 0.00000 -0.00001 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 0.00019 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00000 100 2S 0.00000 -0.00004 -0.00013 0.00021 0.00000 101 12 H 1S 0.00000 -0.00007 0.00000 0.00000 0.00000 102 2S -0.00013 0.00021 0.00000 -0.00004 0.00019 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00002 0.00000 -0.00012 0.00000 105 2PX 0.00000 0.00000 -0.00001 0.00003 0.00000 106 2PY 0.00000 -0.00001 0.00000 0.00002 0.00000 107 2PZ 0.00000 -0.00002 0.00000 0.00017 0.00000 108 3S 0.00002 0.00065 -0.00035 -0.00165 0.00002 109 3PX -0.00002 -0.00022 -0.00019 0.00045 0.00001 110 3PY 0.00000 -0.00004 -0.00006 0.00004 0.00001 111 3PZ -0.00001 -0.00021 -0.00020 -0.00017 0.00001 112 4XX 0.00000 0.00001 0.00000 -0.00009 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00005 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 119 2S 0.00000 0.00001 0.00000 -0.00027 0.00000 120 15 H 1S 0.00000 -0.00002 0.00000 0.00081 0.00000 121 2S -0.00001 -0.00048 0.00064 0.00646 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00012 0.00000 0.00002 0.00000 124 2PX -0.00001 0.00003 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00002 0.00000 -0.00001 0.00000 126 2PZ 0.00000 0.00017 0.00000 -0.00002 0.00000 127 3S -0.00035 -0.00165 0.00002 0.00065 0.00004 128 3PX -0.00019 0.00045 -0.00002 -0.00022 0.00004 129 3PY -0.00006 0.00004 0.00000 -0.00004 0.00000 130 3PZ -0.00020 -0.00017 -0.00001 -0.00021 0.00012 131 4XX 0.00000 -0.00009 0.00000 0.00001 0.00000 132 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 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 0.00000 138 2S 0.00000 -0.00027 0.00000 0.00001 0.00000 139 18 H 1S 0.00000 0.00081 0.00000 -0.00002 0.00000 140 2S 0.00064 0.00646 -0.00001 -0.00048 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00019 0.00000 0.00019 0.00000 143 2PX 0.00000 0.00031 0.00000 0.00031 0.00000 144 2PY 0.00000 0.00014 0.00000 0.00014 0.00000 145 2PZ 0.00000 0.00020 0.00000 0.00020 0.00000 146 3S 0.00014 0.00130 0.00014 0.00130 0.00000 147 3PX 0.00027 0.00224 0.00027 0.00224 0.00000 148 3PY 0.00014 0.00069 0.00014 0.00069 0.00000 149 3PZ -0.00003 -0.00005 -0.00003 -0.00005 0.00000 150 4XX 0.00000 0.00003 0.00000 0.00003 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 -0.00003 0.00000 -0.00003 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 -0.00002 0.00000 -0.00002 0.00000 155 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 156 20 H 1S 0.00000 -0.00001 0.00000 -0.00001 0.00000 157 2S -0.00001 -0.00030 -0.00001 -0.00030 0.00000 158 21 H 1S 0.00000 0.00002 0.00000 0.00002 0.00000 159 2S 0.00002 0.00068 0.00002 0.00068 0.00000 160 22 O 1S 0.00000 0.00013 0.00000 0.00000 0.00000 161 2S -0.00005 -0.00188 0.00000 0.00002 0.00000 162 2PX -0.00002 -0.00014 0.00000 0.00009 0.00000 163 2PY -0.00001 -0.00015 0.00000 0.00014 0.00000 164 2PZ -0.00014 -0.00395 0.00000 -0.00001 0.00000 165 3S -0.00231 -0.01051 0.00001 -0.00002 0.00000 166 3PX 0.00014 0.00252 0.00002 0.00085 0.00000 167 3PY -0.00014 -0.00045 0.00003 0.00113 0.00000 168 3PZ -0.00334 -0.01531 0.00001 -0.00016 0.00000 169 4XX 0.00002 0.00006 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00015 0.00000 0.00002 0.00000 171 4ZZ 0.00005 0.00026 0.00000 0.00000 0.00000 172 4XY 0.00001 0.00002 0.00000 0.00000 0.00000 173 4XZ 0.00005 0.00006 0.00000 0.00000 0.00000 174 4YZ 0.00001 0.00004 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00013 0.00000 176 2S 0.00000 0.00002 -0.00005 -0.00188 0.00000 177 2PX 0.00000 0.00009 -0.00002 -0.00014 0.00000 178 2PY 0.00000 0.00014 -0.00001 -0.00015 0.00000 179 2PZ 0.00000 -0.00001 -0.00014 -0.00395 0.00000 180 3S 0.00001 -0.00002 -0.00231 -0.01051 0.00000 181 3PX 0.00002 0.00085 0.00014 0.00252 0.00000 182 3PY 0.00003 0.00113 -0.00014 -0.00045 0.00000 183 3PZ 0.00001 -0.00016 -0.00334 -0.01531 0.00000 184 4XX 0.00000 0.00000 0.00002 0.00006 0.00000 185 4YY 0.00000 0.00002 0.00000 0.00015 0.00000 186 4ZZ 0.00000 0.00000 0.00005 0.00026 0.00000 187 4XY 0.00000 0.00000 0.00001 0.00002 0.00000 188 4XZ 0.00000 0.00000 0.00005 0.00006 0.00000 189 4YZ 0.00000 0.00000 0.00001 0.00004 0.00000 66 67 68 69 70 66 2S 0.32755 67 2PX 0.00000 0.35515 68 2PY 0.00000 0.00000 0.41443 69 2PZ 0.00000 0.00000 0.00000 0.40211 70 3S 0.19680 0.00000 0.00000 0.00000 0.23667 71 3PX 0.00000 0.12497 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.07776 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.06992 0.00000 74 4XX -0.00926 0.00000 0.00000 0.00000 -0.00540 75 4YY -0.00220 0.00000 0.00000 0.00000 -0.00177 76 4ZZ -0.00118 0.00000 0.00000 0.00000 0.00011 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 0.03151 0.01631 0.02418 0.05812 0.04222 81 2S 0.01248 0.01124 0.01526 0.03819 0.03626 82 9 C 1S -0.00046 0.00000 -0.00253 0.00000 -0.00031 83 2S 0.00935 0.00000 0.03966 0.00000 0.01099 84 2PX 0.00000 0.01518 0.00000 0.00000 0.00000 85 2PY 0.03966 0.00000 0.09673 0.00000 0.03106 86 2PZ 0.00000 0.00000 0.00000 0.00346 0.00000 87 3S 0.01099 0.00000 0.03106 0.00000 -0.00467 88 3PX 0.00000 0.02443 0.00000 0.00000 0.00000 89 3PY 0.02306 0.00000 0.01798 0.00000 0.01031 90 3PZ 0.00000 0.00000 0.00000 0.01020 0.00000 91 4XX -0.00038 0.00000 -0.00084 0.00000 -0.00083 92 4YY 0.00361 0.00000 0.00229 0.00000 0.00381 93 4ZZ -0.00051 0.00000 -0.00133 0.00000 -0.00199 94 4XY 0.00000 0.00204 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 0.00201 0.00000 97 10 H 1S -0.00017 -0.00001 -0.00057 -0.00013 -0.00414 98 2S -0.00255 -0.00037 -0.00816 -0.00201 -0.01645 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00014 100 2S 0.00013 0.00000 0.00052 0.00003 0.00203 101 12 H 1S -0.00019 0.00000 -0.00048 -0.00026 -0.00397 102 2S -0.00279 0.00008 -0.00661 -0.00295 -0.01341 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00038 105 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00067 106 2PY 0.00000 0.00001 0.00001 -0.00002 -0.00021 107 2PZ -0.00001 -0.00001 -0.00002 0.00000 -0.00082 108 3S -0.00042 -0.00012 -0.00033 -0.00038 -0.00472 109 3PX -0.00016 -0.00001 -0.00039 0.00004 -0.00270 110 3PY -0.00023 0.00041 0.00008 -0.00088 -0.00122 111 3PZ -0.00023 0.00000 -0.00044 -0.00001 -0.00311 112 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00003 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00004 119 2S 0.00001 0.00010 -0.00001 -0.00002 0.00062 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 121 2S 0.00000 0.00000 0.00000 -0.00001 0.00032 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 123 2S -0.00004 -0.00006 0.00000 -0.00014 -0.00047 124 2PX -0.00006 0.00004 0.00000 -0.00026 0.00037 125 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 126 2PZ -0.00018 -0.00015 0.00000 -0.00039 -0.00145 127 3S -0.00071 -0.00205 0.00001 -0.00159 0.00196 128 3PX -0.00086 0.00011 0.00003 -0.00298 0.00125 129 3PY 0.00003 0.00004 0.00013 0.00007 0.00007 130 3PZ -0.00201 -0.00037 -0.00001 -0.00290 -0.00137 131 4XX 0.00000 -0.00001 0.00000 0.00001 -0.00003 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00007 133 4ZZ 0.00002 0.00006 0.00000 0.00004 0.00018 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00003 0.00002 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00013 138 2S -0.00004 -0.00059 0.00000 0.00019 -0.00096 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 140 2S 0.00014 0.00018 0.00002 0.00021 0.00085 141 19 C 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 -0.00001 146 3S 0.00000 -0.00002 0.00000 0.00000 0.00002 147 3PX 0.00000 0.00023 0.00000 0.00003 0.00002 148 3PY 0.00000 0.00003 0.00000 0.00000 0.00003 149 3PZ 0.00000 -0.00002 0.00000 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 157 2S 0.00000 0.00004 0.00000 0.00000 -0.00022 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00012 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00015 165 3S -0.00002 -0.00015 0.00000 -0.00006 -0.00009 166 3PX -0.00007 -0.00015 0.00000 -0.00006 0.00108 167 3PY 0.00000 -0.00004 0.00000 -0.00001 0.00004 168 3PZ -0.00004 -0.00005 -0.00001 0.00002 0.00114 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00001 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 180 3S 0.00000 0.00000 0.00000 0.00000 0.00005 181 3PX 0.00000 0.00003 0.00000 0.00001 0.00010 182 3PY 0.00000 -0.00001 0.00000 0.00000 0.00009 183 3PZ 0.00000 0.00003 0.00000 0.00001 -0.00006 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3PX 0.14683 72 3PY 0.00000 0.05807 73 3PZ 0.00000 0.00000 0.05819 74 4XX 0.00000 0.00000 0.00000 0.00073 75 4YY 0.00000 0.00000 0.00000 0.00004 0.00115 76 4ZZ 0.00000 0.00000 0.00000 0.00008 -0.00018 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 0.00789 0.00985 0.02404 -0.00036 -0.00081 81 2S 0.00865 0.00742 0.01857 0.00032 -0.00130 82 9 C 1S 0.00000 -0.00167 0.00000 0.00000 -0.00026 83 2S 0.00000 0.02306 0.00000 -0.00038 0.00361 84 2PX 0.02443 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.01798 0.00000 -0.00084 0.00229 86 2PZ 0.00000 0.00000 0.01020 0.00000 0.00000 87 3S 0.00000 0.01030 0.00000 -0.00083 0.00381 88 3PX 0.04128 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00190 0.00000 -0.00069 0.00115 90 3PZ 0.00000 0.00000 0.01004 0.00000 0.00000 91 4XX 0.00000 -0.00069 0.00000 0.00002 -0.00006 92 4YY 0.00000 0.00115 0.00000 -0.00006 -0.00007 93 4ZZ 0.00000 -0.00204 0.00000 0.00001 -0.00001 94 4XY 0.00130 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 0.00046 0.00000 0.00000 97 10 H 1S 0.00006 -0.00333 0.00017 0.00000 0.00002 98 2S -0.00017 -0.01333 0.00033 0.00010 -0.00017 99 11 H 1S 0.00000 0.00034 -0.00001 0.00000 0.00000 100 2S -0.00002 0.00381 0.00011 0.00000 -0.00001 101 12 H 1S 0.00003 -0.00003 -0.00158 0.00000 0.00009 102 2S 0.00028 -0.00224 -0.00516 0.00000 0.00098 103 13 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 104 2S -0.00025 -0.00015 -0.00013 0.00000 0.00000 105 2PX -0.00013 -0.00021 -0.00049 0.00000 0.00000 106 2PY 0.00023 0.00009 -0.00050 0.00000 0.00000 107 2PZ -0.00037 -0.00079 -0.00015 0.00000 0.00000 108 3S -0.00083 -0.00209 -0.00150 0.00002 0.00003 109 3PX 0.00002 -0.00093 -0.00135 0.00000 -0.00001 110 3PY 0.00171 -0.00003 -0.00232 0.00000 0.00004 111 3PZ -0.00033 -0.00223 -0.00045 0.00002 -0.00001 112 4XX 0.00002 -0.00005 -0.00002 0.00000 0.00000 113 4YY -0.00003 0.00003 -0.00001 0.00000 0.00000 114 4ZZ -0.00001 0.00002 0.00006 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 116 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00002 -0.00001 0.00000 0.00000 118 14 H 1S 0.00007 -0.00002 0.00004 0.00000 0.00000 119 2S 0.00138 -0.00036 -0.00003 0.00000 0.00000 120 15 H 1S 0.00000 0.00002 0.00001 0.00000 0.00000 121 2S 0.00000 0.00031 0.00023 0.00000 0.00000 122 16 C 1S 0.00006 0.00000 0.00005 0.00000 0.00000 123 2S -0.00094 -0.00004 -0.00079 0.00000 0.00000 124 2PX 0.00033 -0.00004 0.00003 0.00000 0.00000 125 2PY 0.00002 0.00017 -0.00003 0.00000 0.00000 126 2PZ -0.00148 -0.00017 -0.00112 0.00001 0.00000 127 3S -0.00722 -0.00019 0.00182 0.00005 -0.00012 128 3PX -0.00006 -0.00003 -0.00127 0.00003 -0.00008 129 3PY 0.00010 0.00107 0.00000 0.00000 0.00000 130 3PZ -0.00113 -0.00025 -0.00149 0.00014 -0.00013 131 4XX -0.00023 -0.00001 0.00016 0.00000 0.00000 132 4YY 0.00001 0.00000 -0.00010 0.00000 0.00000 133 4ZZ 0.00049 0.00002 0.00005 0.00000 0.00000 134 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00008 0.00000 0.00000 136 4YZ 0.00000 -0.00005 0.00000 0.00000 0.00000 137 17 H 1S -0.00083 -0.00001 0.00002 0.00000 0.00000 138 2S -0.00342 -0.00002 0.00000 0.00000 0.00000 139 18 H 1S 0.00007 0.00004 0.00006 0.00000 0.00000 140 2S 0.00129 0.00040 0.00019 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00007 0.00000 -0.00001 0.00000 0.00000 143 2PX -0.00005 0.00000 -0.00001 0.00000 0.00000 144 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 145 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 146 3S -0.00041 -0.00002 -0.00009 0.00000 0.00000 147 3PX 0.00174 0.00003 0.00031 0.00000 0.00000 148 3PY 0.00024 -0.00004 0.00005 0.00000 0.00000 149 3PZ 0.00002 0.00002 0.00000 0.00000 0.00000 150 4XX 0.00001 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 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 157 2S 0.00020 -0.00001 -0.00002 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00011 0.00000 0.00004 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S -0.00009 0.00000 -0.00004 0.00000 0.00000 162 2PX -0.00009 -0.00001 0.00012 0.00000 0.00000 163 2PY -0.00003 -0.00001 -0.00001 0.00000 0.00000 164 2PZ 0.00008 -0.00003 0.00015 0.00000 0.00000 165 3S -0.00141 -0.00002 -0.00037 0.00000 0.00000 166 3PX 0.00001 -0.00010 0.00099 0.00001 0.00000 167 3PY -0.00038 -0.00009 -0.00013 0.00000 0.00000 168 3PZ 0.00081 -0.00014 0.00065 0.00001 0.00000 169 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 170 4YY -0.00003 0.00000 -0.00001 0.00000 0.00000 171 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00004 0.00000 0.00001 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00001 0.00000 0.00001 0.00000 0.00000 177 2PX 0.00006 0.00001 0.00004 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 179 2PZ 0.00007 0.00000 0.00001 0.00000 0.00000 180 3S -0.00003 0.00000 0.00006 0.00000 0.00000 181 3PX 0.00072 0.00007 0.00040 0.00000 0.00000 182 3PY -0.00021 -0.00002 0.00002 0.00000 0.00000 183 3PZ 0.00090 0.00005 0.00010 0.00000 0.00000 184 4XX -0.00002 -0.00001 -0.00001 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4ZZ 0.00110 77 4XY 0.00000 0.00077 78 4XZ 0.00000 0.00000 0.00070 79 4YZ 0.00000 0.00000 0.00000 0.00134 80 8 H 1S 0.00181 0.00071 0.00150 0.00268 0.21724 81 2S 0.00240 0.00016 0.00026 0.00061 0.11525 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00051 0.00000 0.00000 0.00000 -0.00017 84 2PX 0.00000 0.00204 0.00000 0.00000 -0.00001 85 2PY -0.00133 0.00000 0.00000 0.00000 -0.00057 86 2PZ 0.00000 0.00000 0.00000 0.00201 -0.00013 87 3S -0.00199 0.00000 0.00000 0.00000 -0.00414 88 3PX 0.00000 0.00130 0.00000 0.00000 0.00006 89 3PY -0.00204 0.00000 0.00000 0.00000 -0.00333 90 3PZ 0.00000 0.00000 0.00000 0.00046 0.00017 91 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 92 4YY -0.00001 0.00000 0.00000 0.00000 0.00002 93 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 -0.00009 0.00000 0.00000 0.00002 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 -0.00025 0.00006 97 10 H 1S 0.00000 0.00002 0.00000 0.00006 -0.00001 98 2S 0.00015 0.00009 0.00000 0.00029 -0.00090 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 101 12 H 1S -0.00003 0.00000 0.00000 0.00006 -0.00002 102 2S -0.00058 0.00001 -0.00001 0.00016 -0.00108 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 -0.00002 0.00001 -0.00001 0.00000 109 3PX 0.00002 0.00000 0.00000 -0.00002 0.00000 110 3PY -0.00006 0.00000 -0.00001 0.00000 0.00000 111 3PZ -0.00001 0.00000 0.00001 -0.00002 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 -0.00001 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 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00001 0.00000 0.00000 124 2PX 0.00003 0.00000 0.00002 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00004 0.00000 0.00004 0.00000 0.00000 127 3S 0.00023 0.00000 0.00007 -0.00001 0.00008 128 3PX 0.00023 0.00000 0.00004 -0.00001 0.00010 129 3PY 0.00000 0.00002 0.00000 -0.00006 0.00002 130 3PZ 0.00024 0.00000 0.00016 -0.00001 0.00012 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 -0.00001 -0.00003 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00000 0.00000 0.00000 0.00000 141 19 C 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 0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX -0.00002 0.00000 -0.00001 0.00000 -0.00001 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ -0.00001 0.00000 0.00000 0.00000 -0.00002 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.16429 82 9 C 1S 0.00019 2.05282 83 2S -0.00255 -0.01370 0.32755 84 2PX -0.00037 0.00000 0.00000 0.35514 85 2PY -0.00815 0.00000 0.00000 0.00000 0.41443 86 2PZ -0.00201 0.00000 0.00000 0.00000 0.00000 87 3S -0.01645 -0.02917 0.19680 0.00000 0.00000 88 3PX -0.00018 0.00000 0.00000 0.12497 0.00000 89 3PY -0.01333 0.00000 0.00000 0.00000 0.07776 90 3PZ 0.00033 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00010 -0.00098 -0.00926 0.00000 0.00000 92 4YY -0.00017 -0.00134 -0.00220 0.00000 0.00000 93 4ZZ 0.00015 -0.00141 -0.00118 0.00000 0.00000 94 4XY 0.00009 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00029 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00090 -0.00201 0.03151 0.01629 0.02421 98 2S -0.00524 -0.00121 0.01248 0.01123 0.01528 99 11 H 1S 0.00000 0.00000 -0.00019 0.00000 -0.00048 100 2S -0.00014 0.00019 -0.00279 0.00008 -0.00661 101 12 H 1S -0.00105 0.00000 0.00000 0.00000 0.00000 102 2S -0.00576 0.00000 0.00013 0.00000 0.00052 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00004 -0.00006 0.00000 105 2PX 0.00000 0.00000 -0.00006 0.00004 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 -0.00018 -0.00015 0.00000 108 3S 0.00001 0.00004 -0.00071 -0.00205 0.00001 109 3PX -0.00003 0.00004 -0.00086 0.00011 0.00003 110 3PY -0.00001 0.00000 0.00003 0.00004 0.00013 111 3PZ -0.00009 0.00012 -0.00201 -0.00037 -0.00001 112 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00002 0.00006 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 -0.00001 0.00000 119 2S 0.00000 0.00000 -0.00004 -0.00059 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00002 0.00000 0.00014 0.00018 0.00002 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00008 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00013 0.00000 0.00000 0.00000 -0.00001 125 2PY 0.00001 0.00000 0.00000 0.00001 0.00001 126 2PZ 0.00027 0.00000 -0.00001 -0.00001 -0.00002 127 3S 0.00142 0.00002 -0.00042 -0.00012 -0.00033 128 3PX 0.00127 0.00001 -0.00016 -0.00001 -0.00039 129 3PY 0.00016 0.00001 -0.00023 0.00041 0.00008 130 3PZ 0.00196 0.00001 -0.00023 0.00000 -0.00044 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 -0.00002 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 -0.00006 0.00000 0.00001 0.00010 -0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00018 0.00000 0.00000 0.00000 0.00000 141 19 C 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 -0.00001 0.00000 0.00000 -0.00002 0.00000 147 3PX 0.00008 0.00000 0.00000 0.00023 0.00000 148 3PY 0.00005 0.00000 0.00000 0.00003 0.00000 149 3PZ -0.00001 0.00000 0.00000 -0.00002 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00008 0.00000 0.00000 0.00004 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00003 0.00000 0.00000 0.00000 0.00000 165 3S 0.00019 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00014 0.00000 0.00000 0.00003 0.00000 167 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 168 3PZ 0.00013 0.00000 0.00000 0.00003 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00001 0.00000 -0.00002 -0.00015 0.00000 181 3PX 0.00000 0.00000 -0.00007 -0.00015 0.00000 182 3PY 0.00000 0.00000 0.00000 -0.00004 0.00000 183 3PZ -0.00001 0.00000 -0.00004 -0.00005 -0.00001 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 2PZ 0.40212 87 3S 0.00000 0.23665 88 3PX 0.00000 0.00000 0.14682 89 3PY 0.00000 0.00000 0.00000 0.05806 90 3PZ 0.06992 0.00000 0.00000 0.00000 0.05818 91 4XX 0.00000 -0.00540 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00176 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00011 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 0.05811 0.04222 0.00788 0.00987 0.02403 98 2S 0.03818 0.03625 0.00864 0.00743 0.01856 99 11 H 1S -0.00026 -0.00397 0.00003 -0.00003 -0.00158 100 2S -0.00295 -0.01341 0.00029 -0.00224 -0.00516 101 12 H 1S 0.00000 0.00014 0.00000 0.00034 -0.00001 102 2S 0.00003 0.00203 -0.00002 0.00381 0.00011 103 13 C 1S 0.00000 0.00002 0.00006 0.00000 0.00005 104 2S -0.00014 -0.00047 -0.00094 -0.00004 -0.00079 105 2PX -0.00026 0.00037 0.00032 -0.00004 0.00003 106 2PY 0.00000 -0.00002 0.00002 0.00017 -0.00003 107 2PZ -0.00039 -0.00145 -0.00148 -0.00016 -0.00112 108 3S -0.00159 0.00196 -0.00722 -0.00019 0.00182 109 3PX -0.00298 0.00125 -0.00006 -0.00003 -0.00127 110 3PY 0.00007 0.00007 0.00009 0.00106 0.00000 111 3PZ -0.00290 -0.00137 -0.00113 -0.00025 -0.00149 112 4XX 0.00001 -0.00003 -0.00023 -0.00001 0.00016 113 4YY 0.00000 -0.00007 0.00001 0.00000 -0.00010 114 4ZZ 0.00004 0.00018 0.00049 0.00002 0.00005 115 4XY 0.00000 0.00000 0.00000 -0.00002 0.00000 116 4XZ 0.00003 0.00002 0.00000 0.00000 0.00008 117 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 118 14 H 1S 0.00000 -0.00013 -0.00083 -0.00001 0.00002 119 2S 0.00019 -0.00096 -0.00342 -0.00002 0.00000 120 15 H 1S 0.00000 0.00005 0.00007 0.00004 0.00006 121 2S 0.00021 0.00085 0.00129 0.00040 0.00019 122 16 C 1S 0.00000 0.00002 0.00001 0.00001 0.00001 123 2S 0.00000 -0.00038 -0.00025 -0.00015 -0.00013 124 2PX 0.00000 -0.00067 -0.00013 -0.00021 -0.00049 125 2PY -0.00002 -0.00021 0.00023 0.00009 -0.00050 126 2PZ 0.00000 -0.00082 -0.00037 -0.00079 -0.00015 127 3S -0.00038 -0.00472 -0.00083 -0.00209 -0.00150 128 3PX 0.00004 -0.00270 0.00002 -0.00093 -0.00135 129 3PY -0.00088 -0.00122 0.00171 -0.00003 -0.00233 130 3PZ -0.00001 -0.00310 -0.00033 -0.00223 -0.00045 131 4XX 0.00000 -0.00001 0.00002 -0.00005 -0.00002 132 4YY 0.00000 0.00001 -0.00003 0.00003 -0.00001 133 4ZZ 0.00000 0.00003 -0.00001 0.00002 0.00006 134 4XY 0.00000 0.00001 0.00000 0.00000 0.00002 135 4XZ 0.00000 -0.00003 0.00000 -0.00002 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00002 -0.00001 137 17 H 1S 0.00000 0.00004 0.00007 -0.00002 0.00004 138 2S -0.00002 0.00062 0.00138 -0.00036 -0.00003 139 18 H 1S 0.00000 0.00001 0.00000 0.00002 0.00001 140 2S -0.00001 0.00032 0.00000 0.00031 0.00023 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 -0.00007 0.00000 -0.00001 143 2PX 0.00000 0.00000 -0.00005 0.00000 -0.00001 144 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 145 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 146 3S 0.00000 0.00002 -0.00040 -0.00002 -0.00009 147 3PX 0.00003 0.00002 0.00174 0.00003 0.00031 148 3PY 0.00000 0.00003 0.00024 -0.00004 0.00005 149 3PZ 0.00000 0.00003 0.00002 0.00002 0.00000 150 4XX 0.00000 0.00000 0.00001 0.00000 0.00001 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 H 1S 0.00000 -0.00001 -0.00002 0.00000 0.00000 157 2S 0.00000 -0.00022 0.00020 -0.00001 -0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00001 0.00011 0.00000 0.00004 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00001 0.00001 0.00000 0.00001 162 2PX 0.00000 0.00001 0.00006 0.00001 0.00003 163 2PY 0.00000 0.00001 0.00000 0.00000 0.00001 164 2PZ 0.00000 -0.00001 0.00007 0.00000 0.00001 165 3S 0.00000 0.00005 -0.00003 0.00000 0.00006 166 3PX 0.00001 0.00010 0.00072 0.00007 0.00039 167 3PY 0.00000 0.00009 -0.00021 -0.00002 0.00002 168 3PZ 0.00001 -0.00006 0.00090 0.00005 0.00010 169 4XX 0.00000 0.00000 -0.00002 -0.00001 -0.00001 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00004 -0.00008 0.00000 -0.00004 177 2PX 0.00000 0.00012 -0.00009 -0.00001 0.00012 178 2PY 0.00000 0.00000 -0.00003 -0.00001 -0.00001 179 2PZ 0.00000 0.00015 0.00008 -0.00003 0.00015 180 3S -0.00006 -0.00009 -0.00141 -0.00002 -0.00037 181 3PX -0.00006 0.00108 0.00001 -0.00010 0.00099 182 3PY -0.00001 0.00004 -0.00038 -0.00009 -0.00013 183 3PZ 0.00002 0.00114 0.00081 -0.00014 0.00065 184 4XX 0.00000 0.00001 0.00001 0.00000 0.00001 185 4YY 0.00000 0.00000 -0.00003 0.00000 -0.00001 186 4ZZ 0.00000 -0.00001 0.00003 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00004 0.00000 0.00001 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4XX 0.00073 92 4YY 0.00004 0.00115 93 4ZZ 0.00008 -0.00018 0.00110 94 4XY 0.00000 0.00000 0.00000 0.00077 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00070 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00036 -0.00080 0.00180 0.00071 0.00150 98 2S 0.00032 -0.00129 0.00240 0.00016 0.00026 99 11 H 1S 0.00000 0.00009 -0.00003 0.00000 0.00000 100 2S 0.00000 0.00098 -0.00058 0.00001 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 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 0.00001 0.00000 0.00001 105 2PX 0.00000 0.00000 0.00003 0.00000 0.00002 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00001 0.00000 0.00004 0.00000 0.00004 108 3S 0.00005 -0.00012 0.00023 0.00000 0.00007 109 3PX 0.00003 -0.00008 0.00023 0.00000 0.00004 110 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 111 3PZ 0.00014 -0.00013 0.00024 0.00000 0.00016 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 0.00001 -0.00001 -0.00003 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 -0.00002 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 0.00003 -0.00003 -0.00002 0.00001 128 3PX 0.00000 -0.00001 0.00002 0.00000 0.00000 129 3PY 0.00000 0.00004 -0.00006 0.00000 -0.00001 130 3PZ 0.00002 -0.00001 -0.00001 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 -0.00001 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00001 0.00000 -0.00002 0.00000 -0.00001 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4YZ 0.00134 97 10 H 1S 0.00268 0.21724 98 2S 0.00061 0.11526 0.16429 99 11 H 1S 0.00006 -0.00002 -0.00105 0.21689 100 2S 0.00016 -0.00108 -0.00576 0.11507 0.16313 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 -0.00014 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00017 104 2S 0.00000 0.00000 0.00008 -0.00012 -0.00247 105 2PX 0.00000 0.00000 0.00013 -0.00015 -0.00265 106 2PY 0.00000 0.00000 0.00001 -0.00028 -0.00439 107 2PZ 0.00000 0.00000 0.00027 -0.00011 -0.00188 108 3S -0.00001 0.00008 0.00142 -0.00433 -0.01674 109 3PX -0.00001 0.00010 0.00127 -0.00193 -0.00635 110 3PY -0.00006 0.00002 0.00016 -0.00115 -0.00515 111 3PZ -0.00001 0.00012 0.00196 -0.00145 -0.00463 112 4XX 0.00000 0.00000 0.00000 0.00000 -0.00017 113 4YY 0.00000 0.00000 0.00000 0.00004 0.00064 114 4ZZ 0.00000 0.00000 -0.00002 -0.00001 -0.00018 115 4XY 0.00000 0.00000 0.00000 0.00002 0.00005 116 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00006 117 4YZ 0.00000 0.00000 0.00000 0.00002 0.00005 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00010 119 2S 0.00000 0.00000 -0.00006 -0.00016 -0.00027 120 15 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00029 121 2S 0.00000 0.00000 -0.00018 -0.00039 -0.00053 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00006 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00028 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 127 3S -0.00001 0.00000 0.00001 0.00008 0.00133 128 3PX -0.00002 0.00000 -0.00003 0.00000 0.00008 129 3PY 0.00000 0.00000 -0.00001 0.00023 0.00299 130 3PZ -0.00002 0.00000 -0.00009 0.00000 0.00013 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 -0.00010 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00002 0.00000 -0.00016 141 19 C 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 0.00001 0.00008 0.00000 -0.00002 148 3PY 0.00000 0.00000 0.00005 0.00000 -0.00003 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00008 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00004 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00004 179 2PZ 0.00000 0.00000 0.00003 0.00000 0.00000 180 3S 0.00000 0.00000 0.00019 -0.00001 0.00036 181 3PX 0.00000 -0.00001 0.00014 -0.00001 0.00001 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00025 183 3PZ 0.00000 -0.00002 0.00013 0.00000 0.00003 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 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 -0.00167 0.02754 0.08144 119 2S 0.00000 -0.00010 -0.00062 0.01033 0.05295 120 15 H 1S 0.00000 0.00000 -0.00165 0.02726 0.00378 121 2S 0.00000 -0.00016 -0.00051 0.00973 0.00277 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 -0.00173 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 0.00000 -0.00010 0.00000 -0.00013 -0.00014 138 2S -0.00016 -0.00027 0.00014 -0.00231 -0.00158 139 18 H 1S -0.00001 -0.00029 0.00000 -0.00011 -0.00001 140 2S -0.00039 -0.00053 0.00010 -0.00181 -0.00019 141 19 C 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 -0.00002 0.00000 0.00000 0.00000 148 3PY 0.00000 -0.00003 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00004 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S -0.00001 0.00036 0.00000 0.00000 0.00000 166 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00025 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 169 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 -0.00001 0.00000 0.00000 0.00001 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 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 0.00962 0.00594 0.03249 0.05358 0.00702 119 2S 0.00575 0.00400 0.00684 0.05341 0.00608 120 15 H 1S 0.01177 0.08207 0.02945 0.00217 0.00756 121 2S 0.00735 0.05512 -0.00242 0.00260 0.00717 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 -0.00001 -0.00222 -0.00148 -0.00193 138 2S -0.00474 -0.00024 -0.00949 -0.00415 -0.00662 139 18 H 1S -0.00033 -0.00012 -0.00129 -0.00003 -0.00262 140 2S -0.00489 -0.00166 -0.00249 -0.00029 -0.00791 141 19 C 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 0.00000 147 3PX 0.00000 0.00000 0.00002 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00001 0.00000 0.00001 166 3PX 0.00000 0.00000 0.00007 0.00002 0.00002 167 3PY 0.00000 0.00000 0.00001 0.00002 0.00001 168 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00003 0.00013 0.00001 181 3PX 0.00000 0.00000 0.00014 0.00000 0.00002 182 3PY 0.00000 0.00000 -0.00002 -0.00002 0.00000 183 3PZ 0.00000 0.00000 -0.00003 -0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 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 0.00301 0.00518 -0.00087 -0.00094 0.00172 119 2S 0.00313 0.00547 -0.00158 -0.00262 0.00038 120 15 H 1S 0.05195 -0.00099 -0.00081 0.00520 0.00006 121 2S 0.05289 -0.00306 -0.00121 0.00568 0.00002 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 -0.00002 -0.00001 0.00003 0.00000 0.00006 138 2S -0.00039 -0.00008 -0.00005 0.00021 0.00029 139 18 H 1S -0.00133 0.00000 0.00002 0.00000 0.00000 140 2S -0.00417 0.00024 -0.00015 -0.00007 0.00002 141 19 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00006 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00005 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 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 0.00078 0.00010 0.21519 119 2S 0.00015 0.00003 0.11332 0.15965 120 15 H 1S 0.00046 0.00199 -0.00052 -0.00805 0.21677 121 2S 0.00009 0.00044 -0.00875 -0.02613 0.11803 122 16 C 1S 0.00000 0.00000 0.00000 0.00014 0.00000 123 2S 0.00000 0.00000 -0.00013 -0.00231 -0.00011 124 2PX 0.00000 0.00000 -0.00014 -0.00158 -0.00001 125 2PY 0.00000 0.00000 -0.00033 -0.00474 -0.00033 126 2PZ 0.00000 0.00109 -0.00001 -0.00023 -0.00012 127 3S 0.00000 0.00000 -0.00222 -0.00949 -0.00129 128 3PX 0.00000 0.00000 -0.00148 -0.00415 -0.00003 129 3PY 0.00000 0.00000 -0.00193 -0.00662 -0.00262 130 3PZ 0.00000 0.00071 -0.00002 -0.00039 -0.00133 131 4XX 0.00000 0.00000 -0.00001 -0.00008 0.00000 132 4YY 0.00000 0.00000 0.00003 -0.00005 0.00002 133 4ZZ 0.00000 0.00000 0.00000 0.00021 0.00000 134 4XY 0.00000 0.00000 0.00006 0.00029 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 -0.00015 0.00001 0.00003 0.00006 137 17 H 1S 0.00000 0.00001 -0.00005 -0.00190 0.00000 138 2S 0.00000 0.00003 -0.00190 -0.00682 0.00037 139 18 H 1S 0.00000 0.00006 0.00000 0.00037 -0.00004 140 2S 0.00000 0.00030 0.00043 0.00391 -0.00166 141 19 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 -0.00002 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 2S 0.17241 122 16 C 1S 0.00010 2.05093 123 2S -0.00181 -0.01173 0.30675 124 2PX -0.00019 0.00000 0.00000 0.39946 125 2PY -0.00489 0.00000 0.00000 0.00000 0.38112 126 2PZ -0.00167 0.00000 0.00000 0.00000 0.00000 127 3S -0.00248 -0.03468 0.23023 0.00000 0.00000 128 3PX -0.00029 0.00000 0.00000 0.10534 0.00000 129 3PY -0.00791 0.00000 0.00000 0.00000 0.09958 130 3PZ -0.00418 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00024 -0.00136 -0.00117 0.00000 0.00000 132 4YY -0.00015 -0.00123 -0.00373 0.00000 0.00000 133 4ZZ -0.00007 -0.00136 -0.00110 0.00000 0.00000 134 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00030 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00043 -0.00167 0.02754 0.08142 0.00962 138 2S 0.00391 -0.00062 0.01033 0.05294 0.00575 139 18 H 1S -0.00166 -0.00165 0.02726 0.00377 0.01179 140 2S -0.00812 -0.00051 0.00973 0.00277 0.00737 141 19 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00005 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00014 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ -0.00006 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 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 0.00595 0.03249 0.05357 0.00702 0.00302 138 2S 0.00401 0.00684 0.05340 0.00608 0.00314 139 18 H 1S 0.08205 0.02945 0.00216 0.00757 0.05194 140 2S 0.05511 -0.00242 0.00260 0.00718 0.05287 141 19 C 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 -0.00001 0.00000 0.00000 147 3PX 0.00000 0.00002 0.00000 0.00000 0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00003 0.00013 0.00001 0.00000 166 3PX 0.00000 0.00014 0.00000 0.00002 0.00006 167 3PY 0.00000 -0.00002 -0.00002 0.00000 0.00000 168 3PZ 0.00000 -0.00003 -0.00001 0.00000 0.00005 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00001 0.00000 0.00001 0.00000 181 3PX 0.00000 0.00007 0.00002 0.00002 0.00001 182 3PY 0.00000 0.00001 0.00002 0.00001 0.00000 183 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 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 0.00518 -0.00087 -0.00094 0.00172 0.00078 138 2S 0.00547 -0.00158 -0.00261 0.00038 0.00015 139 18 H 1S -0.00099 -0.00081 0.00520 0.00006 0.00045 140 2S -0.00306 -0.00121 0.00568 0.00002 0.00009 141 19 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 4YZ 0.00095 137 17 H 1S 0.00010 0.21519 138 2S 0.00003 0.11332 0.15964 139 18 H 1S 0.00199 -0.00052 -0.00805 0.21677 140 2S 0.00044 -0.00875 -0.02613 0.11803 0.17240 141 19 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00005 166 3PX 0.00000 0.00000 -0.00002 0.00000 0.00014 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 19 C 1S 2.04988 142 2S -0.01438 0.34507 143 2PX 0.00000 0.00000 0.38992 144 2PY 0.00000 0.00000 0.00000 0.29478 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.46072 146 3S -0.02752 0.21127 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.07401 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.04064 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.09175 150 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 151 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 152 4ZZ -0.00144 0.00069 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 H 1S -0.00195 0.03454 0.00449 0.00000 0.09811 157 2S -0.00120 0.01835 0.00136 0.00000 0.05860 158 21 H 1S -0.00180 0.03145 0.06350 0.00000 0.03565 159 2S -0.00075 0.01103 0.03863 0.00000 0.02490 160 22 O 1S 0.00000 -0.00002 -0.00021 -0.00042 -0.00003 161 2S -0.00001 0.00026 0.00430 0.00845 0.00060 162 2PX -0.00009 0.00486 0.00280 0.01805 0.00094 163 2PY -0.00022 0.01278 0.01955 0.02363 0.00265 164 2PZ -0.00001 0.00044 0.00092 0.00241 -0.00034 165 3S 0.00079 -0.01391 0.00530 0.00750 0.00095 166 3PX -0.00067 0.00714 -0.00185 0.01885 0.00035 167 3PY -0.00307 0.03008 0.02628 0.01949 0.00330 168 3PZ -0.00002 -0.00002 0.00031 0.00196 -0.00369 169 4XX -0.00001 0.00015 -0.00040 -0.00013 0.00004 170 4YY -0.00016 0.00282 0.00333 0.00189 0.00040 171 4ZZ 0.00000 -0.00022 -0.00025 -0.00030 0.00005 172 4XY -0.00013 0.00151 0.00008 0.00119 0.00022 173 4XZ 0.00000 0.00003 -0.00002 -0.00003 0.00046 174 4YZ -0.00001 0.00013 0.00010 -0.00003 0.00064 175 23 O 1S 0.00000 -0.00002 -0.00021 -0.00042 -0.00003 176 2S -0.00001 0.00026 0.00431 0.00845 0.00060 177 2PX -0.00009 0.00486 0.00280 0.01806 0.00094 178 2PY -0.00022 0.01278 0.01955 0.02363 0.00265 179 2PZ -0.00001 0.00044 0.00092 0.00241 -0.00034 180 3S 0.00079 -0.01391 0.00530 0.00750 0.00095 181 3PX -0.00067 0.00714 -0.00185 0.01885 0.00035 182 3PY -0.00307 0.03008 0.02629 0.01948 0.00331 183 3PZ -0.00002 -0.00002 0.00031 0.00197 -0.00370 184 4XX -0.00001 0.00015 -0.00040 -0.00013 0.00004 185 4YY -0.00016 0.00282 0.00333 0.00188 0.00040 186 4ZZ 0.00000 -0.00022 -0.00025 -0.00030 0.00005 187 4XY -0.00013 0.00151 0.00008 0.00119 0.00022 188 4XZ 0.00000 0.00003 -0.00002 -0.00003 0.00046 189 4YZ -0.00001 0.00013 0.00010 -0.00003 0.00064 146 147 148 149 150 146 3S 0.23162 147 3PX 0.00000 0.05548 148 3PY 0.00000 0.00000 0.02776 149 3PZ 0.00000 0.00000 0.00000 0.06559 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 151 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 152 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 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 H 1S 0.03952 0.00464 0.00000 0.04427 -0.00138 157 2S 0.02207 0.00351 0.00000 0.03579 -0.00403 158 21 H 1S 0.04236 0.02814 0.00000 0.01371 0.00400 159 2S 0.02201 0.01758 0.00000 0.00989 0.00634 160 22 O 1S 0.00108 0.00011 -0.00016 0.00004 0.00001 161 2S -0.01635 -0.00140 0.00080 -0.00043 -0.00014 162 2PX 0.00313 -0.00042 0.00862 0.00130 -0.00045 163 2PY 0.01024 0.00691 0.00069 0.00105 0.00103 164 2PZ 0.00013 0.00126 0.00081 0.00482 0.00029 165 3S -0.06101 -0.00428 -0.00380 -0.00150 -0.00103 166 3PX 0.00328 -0.00003 0.01216 0.00206 -0.00174 167 3PY 0.02319 0.01058 -0.00008 0.00148 0.00219 168 3PZ -0.00068 0.00206 0.00064 0.01139 0.00082 169 4XX 0.00066 -0.00054 0.00009 -0.00001 0.00001 170 4YY 0.00293 0.00137 0.00025 0.00022 0.00016 171 4ZZ -0.00014 -0.00020 -0.00002 -0.00005 -0.00004 172 4XY 0.00051 0.00003 0.00008 0.00007 -0.00006 173 4XZ -0.00001 0.00001 -0.00003 0.00021 0.00000 174 4YZ 0.00005 0.00004 0.00001 0.00047 0.00000 175 23 O 1S 0.00108 0.00011 -0.00016 0.00004 0.00001 176 2S -0.01635 -0.00140 0.00080 -0.00043 -0.00014 177 2PX 0.00313 -0.00042 0.00862 0.00130 -0.00045 178 2PY 0.01024 0.00691 0.00069 0.00105 0.00103 179 2PZ 0.00013 0.00126 0.00081 0.00482 0.00029 180 3S -0.06101 -0.00428 -0.00379 -0.00150 -0.00103 181 3PX 0.00327 -0.00003 0.01216 0.00206 -0.00174 182 3PY 0.02318 0.01058 -0.00008 0.00148 0.00219 183 3PZ -0.00068 0.00206 0.00064 0.01139 0.00082 184 4XX 0.00066 -0.00054 0.00009 -0.00001 0.00001 185 4YY 0.00293 0.00137 0.00025 0.00022 0.00016 186 4ZZ -0.00014 -0.00020 -0.00002 -0.00005 -0.00004 187 4XY 0.00051 0.00003 0.00008 0.00007 -0.00006 188 4XZ -0.00001 0.00001 -0.00003 0.00021 0.00000 189 4YZ 0.00005 0.00004 0.00001 0.00047 0.00000 151 152 153 154 155 151 4YY 0.00355 152 4ZZ -0.00054 0.00259 153 4XY 0.00000 0.00000 0.00351 154 4XZ 0.00000 0.00000 0.00000 0.00234 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 156 20 H 1S -0.00137 0.00799 0.00000 0.00138 0.00000 157 2S -0.00220 0.00715 0.00000 0.00041 0.00000 158 21 H 1S -0.00149 -0.00044 0.00000 0.00466 0.00000 159 2S -0.00354 -0.00223 0.00000 0.00131 0.00000 160 22 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 161 2S 0.00203 -0.00023 0.00192 0.00007 0.00021 162 2PX 0.00292 -0.00012 0.00030 0.00014 0.00065 163 2PY -0.00052 -0.00029 0.00429 0.00043 0.00050 164 2PZ 0.00023 0.00016 0.00063 0.00060 0.00100 165 3S 0.00608 -0.00190 0.00162 -0.00005 0.00003 166 3PX 0.00420 -0.00015 0.00001 -0.00003 0.00046 167 3PY -0.00089 -0.00117 0.00175 0.00027 0.00018 168 3PZ 0.00017 -0.00027 0.00038 0.00127 0.00210 169 4XX -0.00014 0.00002 0.00000 -0.00001 -0.00002 170 4YY -0.00006 -0.00006 0.00028 0.00007 0.00003 171 4ZZ -0.00004 0.00004 -0.00007 -0.00001 -0.00001 172 4XY 0.00019 -0.00002 0.00001 0.00000 0.00005 173 4XZ -0.00003 -0.00001 0.00001 -0.00001 0.00000 174 4YZ 0.00002 0.00001 0.00001 0.00006 0.00011 175 23 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 176 2S 0.00203 -0.00023 0.00192 0.00007 0.00021 177 2PX 0.00292 -0.00012 0.00030 0.00014 0.00065 178 2PY -0.00052 -0.00029 0.00429 0.00043 0.00050 179 2PZ 0.00023 0.00016 0.00063 0.00060 0.00100 180 3S 0.00608 -0.00190 0.00162 -0.00005 0.00003 181 3PX 0.00420 -0.00015 0.00001 -0.00003 0.00046 182 3PY -0.00090 -0.00117 0.00175 0.00027 0.00018 183 3PZ 0.00017 -0.00027 0.00038 0.00127 0.00210 184 4XX -0.00014 0.00002 0.00000 -0.00001 -0.00002 185 4YY -0.00006 -0.00006 0.00028 0.00007 0.00003 186 4ZZ -0.00004 0.00004 -0.00007 -0.00001 -0.00001 187 4XY 0.00019 -0.00002 0.00001 0.00000 0.00005 188 4XZ -0.00003 -0.00001 0.00001 -0.00001 0.00000 189 4YZ 0.00002 0.00001 0.00001 0.00006 0.00011 156 157 158 159 160 156 20 H 1S 0.22384 157 2S 0.11188 0.15548 158 21 H 1S -0.00071 -0.01130 0.22403 159 2S -0.01252 -0.04313 0.12518 0.21156 160 22 O 1S 0.00000 0.00008 0.00000 0.00001 2.07561 161 2S -0.00006 -0.00109 -0.00004 -0.00042 -0.04155 162 2PX 0.00000 0.00071 -0.00022 -0.00591 0.00000 163 2PY -0.00004 -0.00113 -0.00003 -0.00110 0.00000 164 2PZ -0.00019 -0.00457 -0.00004 -0.00125 0.00000 165 3S -0.00220 -0.00660 -0.00132 0.00071 -0.04121 166 3PX 0.00067 0.00501 -0.00548 -0.02469 0.00000 167 3PY -0.00045 -0.00347 -0.00051 -0.00359 0.00000 168 3PZ -0.00420 -0.01726 -0.00094 -0.00542 0.00000 169 4XX 0.00001 -0.00005 0.00008 0.00050 -0.00054 170 4YY 0.00000 -0.00021 0.00000 -0.00032 -0.00042 171 4ZZ 0.00005 0.00068 -0.00001 -0.00031 -0.00043 172 4XY 0.00001 0.00002 0.00002 -0.00016 0.00000 173 4XZ 0.00006 0.00016 0.00001 0.00003 0.00000 174 4YZ 0.00003 -0.00006 0.00000 -0.00002 0.00000 175 23 O 1S 0.00000 0.00008 0.00000 0.00001 0.00000 176 2S -0.00006 -0.00109 -0.00004 -0.00042 0.00000 177 2PX 0.00000 0.00071 -0.00022 -0.00591 0.00000 178 2PY -0.00004 -0.00113 -0.00003 -0.00110 0.00000 179 2PZ -0.00019 -0.00457 -0.00004 -0.00125 0.00000 180 3S -0.00220 -0.00660 -0.00132 0.00071 -0.00001 181 3PX 0.00067 0.00501 -0.00548 -0.02470 0.00000 182 3PY -0.00044 -0.00346 -0.00051 -0.00360 0.00003 183 3PZ -0.00420 -0.01727 -0.00094 -0.00542 0.00000 184 4XX 0.00001 -0.00005 0.00008 0.00050 0.00000 185 4YY 0.00000 -0.00021 0.00000 -0.00032 0.00000 186 4ZZ 0.00005 0.00068 -0.00001 -0.00031 0.00000 187 4XY 0.00001 0.00002 0.00002 -0.00016 0.00000 188 4XZ 0.00006 0.00016 0.00001 0.00003 0.00000 189 4YZ 0.00003 -0.00006 0.00000 -0.00002 0.00000 161 162 163 164 165 161 2S 0.50274 162 2PX 0.00000 0.61892 163 2PY 0.00000 0.00000 0.66748 164 2PZ 0.00000 0.00000 0.00000 0.74390 165 3S 0.45391 0.00000 0.00000 0.00000 0.76069 166 3PX 0.00000 0.18662 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.21361 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.24768 0.00000 169 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 170 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 171 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 176 2S 0.00000 0.00000 -0.00001 0.00000 0.00034 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 -0.00010 0.00000 -0.00120 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00034 0.00000 -0.00120 0.00000 0.00560 181 3PX 0.00000 0.00018 0.00000 0.00000 0.00000 182 3PY -0.00069 0.00000 -0.00639 0.00000 -0.00581 183 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00002 0.00000 -0.00029 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.23556 167 3PY 0.00000 0.27449 168 3PZ 0.00000 0.00000 0.33564 169 4XX 0.00000 0.00000 0.00000 0.00074 170 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 171 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00069 0.00000 0.00000 0.00000 177 2PX 0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00639 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 180 3S 0.00000 -0.00581 0.00000 0.00000 -0.00029 181 3PX 0.00196 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02512 0.00000 -0.00010 0.00006 183 3PZ 0.00000 0.00000 -0.00046 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00115 172 4XY 0.00000 0.00154 173 4XZ 0.00000 0.00000 0.00055 174 4YZ 0.00000 0.00000 0.00000 0.00156 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07561 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04155 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 -0.04121 181 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50274 177 2PX 0.00000 0.61893 178 2PY 0.00000 0.00000 0.66750 179 2PZ 0.00000 0.00000 0.00000 0.74388 180 3S 0.45390 0.00000 0.00000 0.00000 0.76065 181 3PX 0.00000 0.18662 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21362 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24767 0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00754 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23556 182 3PY 0.00000 0.27449 183 3PZ 0.00000 0.00000 0.33562 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99220 2 2S 0.70368 3 2PX 0.60644 4 2PY 0.75458 5 2PZ 0.64391 6 3S 0.48907 7 3PX 0.27371 8 3PY 0.17607 9 3PZ 0.24781 10 4XX -0.00673 11 4YY 0.00492 12 4ZZ -0.00147 13 4XY 0.01211 14 4XZ 0.01183 15 4YZ 0.01347 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60227 19 2PY 0.72574 20 2PZ 0.69717 21 3S 0.58679 22 3PX 0.33968 23 3PY 0.24544 24 3PZ 0.24618 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 0.60224 34 2PY 0.72573 35 2PZ 0.69720 36 3S 0.58677 37 3PX 0.33975 38 3PY 0.24541 39 3PZ 0.24616 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 1.99220 47 2S 0.70368 48 2PX 0.60644 49 2PY 0.75457 50 2PZ 0.64392 51 3S 0.48905 52 3PX 0.27373 53 3PY 0.17607 54 3PZ 0.24779 55 4XX -0.00674 56 4YY 0.00492 57 4ZZ -0.00147 58 4XY 0.01211 59 4XZ 0.01183 60 4YZ 0.01347 61 5 H 1S 0.52886 62 2S 0.31107 63 6 H 1S 0.52886 64 2S 0.31107 65 7 C 1S 1.99196 66 2S 0.70787 67 2PX 0.60696 68 2PY 0.74878 69 2PZ 0.72129 70 3S 0.49776 71 3PX 0.40282 72 3PY 0.20002 73 3PZ 0.21532 74 4XX -0.01975 75 4YY 0.00166 76 4ZZ 0.00313 77 4XY 0.00646 78 4XZ 0.00532 79 4YZ 0.01200 80 8 H 1S 0.53326 81 2S 0.34345 82 9 C 1S 1.99196 83 2S 0.70788 84 2PX 0.60695 85 2PY 0.74878 86 2PZ 0.72130 87 3S 0.49775 88 3PX 0.40282 89 3PY 0.20002 90 3PZ 0.21532 91 4XX -0.01975 92 4YY 0.00166 93 4ZZ 0.00312 94 4XY 0.00646 95 4XZ 0.00532 96 4YZ 0.01200 97 10 H 1S 0.53326 98 2S 0.34344 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 0.68424 107 2PZ 0.71024 108 3S 0.58577 109 3PX 0.31163 110 3PY 0.27241 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 0.52925 119 2S 0.32172 120 15 H 1S 0.53342 121 2S 0.33924 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 0.31161 129 3PY 0.27243 130 3PZ 0.30474 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 0.52925 138 2S 0.32172 139 18 H 1S 0.53342 140 2S 0.33924 141 19 C 1S 1.99194 142 2S 0.71161 143 2PX 0.67633 144 2PY 0.53364 145 2PZ 0.77481 146 3S 0.44897 147 3PX 0.18880 148 3PY 0.10122 149 3PZ 0.28844 150 4XX 0.00762 151 4YY 0.00402 152 4ZZ 0.01050 153 4XY 0.02513 154 4XZ 0.01632 155 4YZ 0.01270 156 20 H 1S 0.54105 157 2S 0.30638 158 21 H 1S 0.54065 159 2S 0.33334 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90461 163 2PY 0.96622 164 2PZ 1.04404 165 3S 1.01132 166 3PX 0.48633 167 3PY 0.56110 168 3PZ 0.60068 169 4XX 0.00299 170 4YY -0.00141 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00583 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90463 178 2PY 0.96625 179 2PZ 1.04402 180 3S 1.01129 181 3PX 0.48633 182 3PY 0.56109 183 3PZ 0.60065 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925825 0.108679 -0.005093 0.511399 0.363410 -0.045552 2 C 0.108679 4.996765 -0.023077 -0.005100 -0.025390 0.001566 3 C -0.005093 -0.023077 4.996712 0.108655 0.001566 -0.025378 4 C 0.511399 -0.005100 0.108655 4.925780 -0.045548 0.363414 5 H 0.363410 -0.025390 0.001566 -0.045548 0.566954 -0.000242 6 H -0.045552 0.001566 -0.025378 0.363414 -0.000242 0.566938 7 C -0.014283 0.567556 -0.040454 -0.027141 -0.000241 0.001155 8 H 0.000046 -0.049076 0.005863 0.000247 -0.000105 0.000012 9 C -0.027130 -0.040451 0.567587 -0.014265 0.001155 -0.000243 10 H 0.000247 0.005863 -0.049076 0.000047 0.000012 -0.000105 11 H 0.000944 0.000197 0.361728 -0.008921 -0.000045 0.000008 12 H -0.008929 0.361728 0.000197 0.000945 0.000006 -0.000045 13 C -0.008675 -0.035088 0.371247 -0.016319 0.000177 -0.002067 14 H 0.000388 0.002206 -0.034291 0.002106 0.000014 -0.000275 15 H 0.000464 0.001628 -0.037709 -0.005289 -0.000511 0.007913 16 C -0.016339 0.371230 -0.035093 -0.008677 -0.002065 0.000178 17 H 0.002107 -0.034289 0.002204 0.000388 -0.000275 0.000014 18 H -0.005288 -0.037708 0.001630 0.000463 0.007913 -0.000510 19 C -0.062513 0.001062 0.001061 -0.062515 0.005511 0.005512 20 H 0.005085 0.000223 0.000223 0.005086 -0.000316 -0.000316 21 H 0.005054 -0.000104 -0.000104 0.005053 0.000721 0.000721 22 O 0.232648 -0.020447 -0.000063 -0.040897 -0.034867 0.002095 23 O -0.040897 -0.000064 -0.020431 0.232665 0.002095 -0.034866 7 8 9 10 11 12 1 C -0.014283 0.000046 -0.027130 0.000247 0.000944 -0.008929 2 C 0.567556 -0.049076 -0.040451 0.005863 0.000197 0.361728 3 C -0.040454 0.005863 0.567587 -0.049076 0.361728 0.000197 4 C -0.027141 0.000247 -0.014265 0.000047 -0.008921 0.000945 5 H -0.000241 -0.000105 0.001155 0.000012 -0.000045 0.000006 6 H 0.001155 0.000012 -0.000243 -0.000105 0.000008 -0.000045 7 C 4.863777 0.366955 0.513826 -0.050071 0.007059 -0.038390 8 H 0.366955 0.612033 -0.050070 -0.007056 -0.000146 -0.007911 9 C 0.513826 -0.050070 4.863714 0.366953 -0.038391 0.007059 10 H -0.050071 -0.007056 0.366953 0.612037 -0.007911 -0.000146 11 H 0.007059 -0.000146 -0.038391 -0.007911 0.610159 -0.000003 12 H -0.038390 -0.007911 0.007059 -0.000146 -0.000003 0.610153 13 C -0.030120 -0.000116 -0.024797 0.005622 -0.053193 0.005215 14 H 0.001826 -0.000002 -0.005805 -0.000064 -0.000542 -0.000109 15 H 0.000899 0.000016 0.003489 -0.000185 -0.001211 -0.000165 16 C -0.024796 0.005622 -0.030116 -0.000116 0.005215 -0.053191 17 H -0.005808 -0.000064 0.001828 -0.000002 -0.000109 -0.000542 18 H 0.003490 -0.000185 0.000899 0.000016 -0.000165 -0.001212 19 C 0.002094 0.000109 0.002092 0.000109 -0.000074 -0.000074 20 H -0.000027 0.000088 -0.000027 0.000088 0.000003 0.000003 21 H 0.000173 0.000002 0.000173 0.000002 0.000000 0.000000 22 O 0.001625 0.000455 0.002492 -0.000013 -0.000014 0.000695 23 O 0.002496 -0.000013 0.001625 0.000454 0.000694 -0.000014 13 14 15 16 17 18 1 C -0.008675 0.000388 0.000464 -0.016339 0.002107 -0.005288 2 C -0.035088 0.002206 0.001628 0.371230 -0.034289 -0.037708 3 C 0.371247 -0.034291 -0.037709 -0.035093 0.002204 0.001630 4 C -0.016319 0.002106 -0.005289 -0.008677 0.000388 0.000463 5 H 0.000177 0.000014 -0.000511 -0.002065 -0.000275 0.007913 6 H -0.002067 -0.000275 0.007913 0.000178 0.000014 -0.000510 7 C -0.030120 0.001826 0.000899 -0.024796 -0.005808 0.003490 8 H -0.000116 -0.000002 0.000016 0.005622 -0.000064 -0.000185 9 C -0.024797 -0.005805 0.003489 -0.030116 0.001828 0.000899 10 H 0.005622 -0.000064 -0.000185 -0.000116 -0.000002 0.000016 11 H -0.053193 -0.000542 -0.001211 0.005215 -0.000109 -0.000165 12 H 0.005215 -0.000109 -0.000165 -0.053191 -0.000542 -0.001212 13 C 5.075078 0.368644 0.356907 0.329144 -0.035153 -0.028744 14 H 0.368644 0.601473 -0.043451 -0.035154 -0.010679 0.004710 15 H 0.356907 -0.043451 0.625251 -0.028742 0.004712 -0.011486 16 C 0.329144 -0.035154 -0.028742 5.075098 0.368641 0.356911 17 H -0.035153 -0.010679 0.004712 0.368641 0.601470 -0.043448 18 H -0.028744 0.004710 -0.011486 0.356911 -0.043448 0.625242 19 C 0.000003 0.000000 -0.000011 0.000003 0.000000 -0.000011 20 H -0.000003 0.000000 -0.000001 -0.000003 0.000000 -0.000001 21 H 0.000003 0.000000 0.000001 0.000003 0.000000 0.000001 22 O 0.000171 -0.000001 -0.000004 0.000367 -0.000024 0.000142 23 O 0.000366 -0.000024 0.000142 0.000172 -0.000001 -0.000004 19 20 21 22 23 1 C -0.062513 0.005085 0.005054 0.232648 -0.040897 2 C 0.001062 0.000223 -0.000104 -0.020447 -0.000064 3 C 0.001061 0.000223 -0.000104 -0.000063 -0.020431 4 C -0.062515 0.005086 0.005053 -0.040897 0.232665 5 H 0.005511 -0.000316 0.000721 -0.034867 0.002095 6 H 0.005512 -0.000316 0.000721 0.002095 -0.034866 7 C 0.002094 -0.000027 0.000173 0.001625 0.002496 8 H 0.000109 0.000088 0.000002 0.000455 -0.000013 9 C 0.002092 -0.000027 0.000173 0.002492 0.001625 10 H 0.000109 0.000088 0.000002 -0.000013 0.000454 11 H -0.000074 0.000003 0.000000 -0.000014 0.000694 12 H -0.000074 0.000003 0.000000 0.000695 -0.000014 13 C 0.000003 -0.000003 0.000003 0.000171 0.000366 14 H 0.000000 0.000000 0.000000 -0.000001 -0.000024 15 H -0.000011 -0.000001 0.000001 -0.000004 0.000142 16 C 0.000003 -0.000003 0.000003 0.000367 0.000172 17 H 0.000000 0.000000 0.000000 -0.000024 -0.000001 18 H -0.000011 -0.000001 0.000001 0.000142 -0.000004 19 C 4.653394 0.370048 0.344925 0.265666 0.265676 20 H 0.370048 0.603086 -0.067650 -0.034083 -0.034084 21 H 0.344925 -0.067650 0.685950 -0.050467 -0.050471 22 O 0.265666 -0.034083 -0.050467 8.198894 -0.046014 23 O 0.265676 -0.034084 -0.050471 -0.046014 8.198823 Mulliken charges: 1 1 C 0.078405 2 C -0.147909 3 C -0.147903 4 C 0.078423 5 H 0.160070 6 H 0.160073 7 C -0.101601 8 H 0.123298 9 C -0.101596 10 H 0.123298 11 H 0.124719 12 H 0.124729 13 C -0.278303 14 H 0.149028 15 H 0.127345 16 C -0.278291 17 H 0.149029 18 H 0.127345 19 C 0.207930 20 H 0.152577 21 H 0.126017 22 O -0.478357 23 O -0.478326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238475 2 C -0.023180 3 C -0.023184 4 C 0.238496 7 C 0.021697 9 C 0.021701 13 C -0.001929 16 C -0.001917 19 C 0.486524 22 O -0.478357 23 O -0.478326 APT charges: 1 1 C 0.311537 2 C 0.096387 3 C 0.096353 4 C 0.311576 5 H 0.010291 6 H 0.010282 7 C -0.068106 8 H 0.007988 9 C -0.068013 10 H 0.007985 11 H -0.023354 12 H -0.023337 13 C 0.094281 14 H -0.051913 15 H -0.045912 16 C 0.094286 17 H -0.051916 18 H -0.045913 19 C 0.812945 20 H -0.052753 21 H -0.128396 22 O -0.647126 23 O -0.647171 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.321828 2 C 0.073049 3 C 0.072999 4 C 0.321858 7 C -0.060118 9 C -0.060028 13 C -0.003544 16 C -0.003543 19 C 0.631796 22 O -0.647126 23 O -0.647171 Electronic spatial extent (au): = 1485.1855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0001 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5579 YY= -66.3031 ZZ= -62.1437 XY= 0.0005 XZ= -2.8244 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4437 YY= -2.3015 ZZ= 1.8578 XY= 0.0005 XZ= -2.8244 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7702 YYY= -0.0002 ZZZ= -0.9030 XYY= 4.0793 XXY= -0.0018 XXZ= 0.4496 XZZ= -11.0204 YZZ= -0.0014 YYZ= -2.8067 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9150 YYYY= -453.5197 ZZZZ= -374.8258 XXXY= 0.0070 XXXZ= -18.8610 YYYX= -0.0024 YYYZ= -0.0009 ZZZX= -10.3941 ZZZY= -0.0003 XXYY= -281.2257 XXZZ= -255.2322 YYZZ= -134.5017 XXYZ= 0.0009 YYXZ= -1.1866 ZZXY= 0.0002 N-N= 6.491428119611D+02 E-N=-2.463393331120D+03 KE= 4.958692875306D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168155 29.026270 2 O -19.168142 29.026348 3 O -10.286021 15.888299 4 O -10.237378 15.880865 5 O -10.236770 15.892190 6 O -10.185785 15.881677 7 O -10.185615 15.887772 8 O -10.184998 15.891296 9 O -10.184983 15.885116 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102113 2.290473 13 O -1.006407 2.783784 14 O -0.830583 1.393776 15 O -0.761102 1.732929 16 O -0.735992 1.473513 17 O -0.729960 1.511909 18 O -0.641463 1.871433 19 O -0.607853 1.696574 20 O -0.606736 1.505318 21 O -0.585295 1.405901 22 O -0.528811 1.344186 23 O -0.500667 1.235638 24 O -0.494694 0.988539 25 O -0.470844 1.372449 26 O -0.453096 1.129760 27 O -0.451442 1.558043 28 O -0.439879 1.455827 29 O -0.408474 1.373778 30 O -0.397520 1.222874 31 O -0.388484 1.335290 32 O -0.379534 1.737975 33 O -0.362680 1.577163 34 O -0.351210 2.030590 35 O -0.345827 1.372134 36 O -0.328506 2.080185 37 O -0.322523 1.474559 38 O -0.317249 1.376128 39 O -0.274654 1.485641 40 O -0.196483 1.364422 41 O -0.190513 1.731317 42 V -0.004622 1.485921 43 V 0.015433 1.609520 44 V 0.081000 0.915245 45 V 0.109306 1.687697 46 V 0.112674 1.183802 47 V 0.119651 0.934083 48 V 0.130577 1.027767 49 V 0.133833 1.168553 50 V 0.145662 1.769730 51 V 0.154505 1.476292 52 V 0.169647 1.340506 53 V 0.171652 1.165961 54 V 0.175191 1.480746 55 V 0.180020 1.673954 56 V 0.197235 1.279982 57 V 0.202997 1.210213 58 V 0.212506 2.247384 59 V 0.242897 1.377309 60 V 0.243184 1.426414 61 V 0.247893 1.298383 62 V 0.305768 1.659868 63 V 0.317431 1.461568 64 V 0.328675 1.784415 65 V 0.375847 2.420482 66 V 0.435523 1.974838 67 V 0.470779 1.836042 68 V 0.482679 1.849528 69 V 0.487322 1.723811 70 V 0.505732 1.943546 71 V 0.530409 2.089370 72 V 0.534095 2.108533 73 V 0.546823 2.682778 74 V 0.570175 2.010592 75 V 0.573647 2.105202 76 V 0.582495 1.892925 77 V 0.582920 2.333097 78 V 0.605969 2.037484 79 V 0.626449 1.941507 80 V 0.646686 2.544748 81 V 0.651716 2.585726 82 V 0.680279 2.396440 83 V 0.691776 2.207473 84 V 0.725479 2.419985 85 V 0.738151 2.502934 86 V 0.747101 2.102235 87 V 0.763053 2.595376 88 V 0.804863 2.689987 89 V 0.813023 2.493290 90 V 0.824738 2.636213 91 V 0.835674 2.550294 92 V 0.847811 2.543810 93 V 0.849115 2.717509 94 V 0.859111 2.467596 95 V 0.866605 2.758922 96 V 0.882295 2.477135 97 V 0.888052 2.763382 98 V 0.891083 2.716588 99 V 0.897249 2.420995 100 V 0.904020 2.640402 101 V 0.919498 2.645881 102 V 0.950551 2.581729 103 V 0.962273 2.723140 104 V 0.973368 2.502640 105 V 0.985610 2.701879 106 V 1.011353 2.626858 107 V 1.053422 2.444135 108 V 1.076106 2.863464 109 V 1.120430 2.670209 110 V 1.129663 2.448817 111 V 1.140313 2.491361 112 V 1.148098 2.912475 113 V 1.199609 2.731543 114 V 1.202986 2.410100 115 V 1.251517 2.443003 116 V 1.289948 2.614133 117 V 1.314327 3.088563 118 V 1.329309 2.513697 119 V 1.399922 2.550938 120 V 1.415031 2.593780 121 V 1.441395 2.613797 122 V 1.462970 2.614738 123 V 1.486728 2.665661 124 V 1.533137 2.751261 125 V 1.563843 2.815521 126 V 1.584167 2.784701 127 V 1.628995 2.826463 128 V 1.644017 2.794666 129 V 1.679863 2.875116 130 V 1.732430 2.883870 131 V 1.746851 2.873362 132 V 1.759801 3.108703 133 V 1.792152 3.008167 134 V 1.857990 3.081144 135 V 1.870895 3.167612 136 V 1.893811 3.375221 137 V 1.898634 3.266057 138 V 1.944162 3.272843 139 V 1.961286 3.454043 140 V 1.963136 3.439888 141 V 1.988870 3.731280 142 V 2.013153 3.677575 143 V 2.015457 3.676340 144 V 2.023238 3.500456 145 V 2.059248 3.569058 146 V 2.077811 3.498423 147 V 2.098788 3.469702 148 V 2.113559 3.535441 149 V 2.181243 3.674438 150 V 2.183734 3.631570 151 V 2.237838 3.551374 152 V 2.261892 3.625870 153 V 2.278209 3.580889 154 V 2.279611 3.533951 155 V 2.316273 3.724447 156 V 2.318617 3.591507 157 V 2.372390 3.754104 158 V 2.414587 3.847202 159 V 2.448607 3.809401 160 V 2.459888 3.794923 161 V 2.464068 3.874413 162 V 2.482327 3.840172 163 V 2.510879 4.035269 164 V 2.550425 3.953414 165 V 2.590770 4.382868 166 V 2.633658 4.414818 167 V 2.648735 4.252931 168 V 2.674128 4.230527 169 V 2.691910 4.389554 170 V 2.701511 4.314830 171 V 2.754755 4.306837 172 V 2.767599 4.287625 173 V 2.803440 4.638518 174 V 2.888682 4.501887 175 V 2.896743 4.660062 176 V 2.943393 4.756901 177 V 3.132750 4.935413 178 V 3.137585 4.878550 179 V 4.011888 10.923871 180 V 4.124303 10.774160 181 V 4.127726 10.127371 182 V 4.223118 10.317927 183 V 4.288356 10.231810 184 V 4.360758 10.435597 185 V 4.379892 10.329594 186 V 4.448621 10.394585 187 V 4.509001 10.502722 188 V 4.603246 10.567450 189 V 4.870942 11.529610 Total kinetic energy from orbitals= 4.958692875306D+02 Exact polarizability: 113.356 -0.002 96.187 1.770 0.000 95.221 Approx polarizability: 162.475 -0.004 176.002 16.890 0.005 166.125 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 --- -520.8826 -6.4069 -4.6888 -4.6219 -0.0012 -0.0012 Low frequencies --- -0.0011 65.8779 111.0711 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1852309 6.7629475 5.4585223 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 -- -520.8826 65.8672 111.0705 Red. masses -- 7.0574 3.4205 2.2870 Frc consts -- 1.1282 0.0087 0.0166 IR Inten -- 0.5115 0.3410 1.2883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.28 -0.10 -0.23 -0.03 0.08 0.07 0.00 0.00 -0.06 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 -0.28 0.10 -0.23 0.03 0.08 -0.07 0.00 0.00 -0.06 5 1 0.21 0.16 0.19 -0.08 0.19 0.14 0.00 0.00 -0.06 6 1 0.21 -0.16 0.19 0.08 0.19 -0.14 0.00 0.00 -0.06 7 6 0.01 0.06 -0.03 0.08 0.09 -0.01 -0.07 0.00 -0.02 8 1 -0.20 0.00 -0.10 0.16 0.15 -0.02 -0.11 0.00 -0.04 9 6 0.01 -0.06 -0.03 -0.08 0.09 0.01 -0.07 0.00 -0.02 10 1 -0.20 0.00 -0.10 -0.16 0.15 0.02 -0.11 0.00 -0.04 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 0.06 0.02 -0.15 -0.01 -0.01 0.33 0.01 0.00 0.08 15 1 -0.11 -0.01 0.03 0.20 -0.21 0.13 0.06 0.00 0.03 16 6 0.00 0.00 0.01 -0.02 -0.07 -0.11 0.02 0.00 0.04 17 1 0.06 -0.02 -0.15 0.01 -0.01 -0.33 0.01 0.00 0.08 18 1 -0.11 0.01 0.03 -0.20 -0.21 -0.13 0.06 0.00 0.03 19 6 -0.02 0.00 0.02 0.00 -0.11 0.00 0.13 0.00 0.24 20 1 -0.03 0.00 0.01 0.00 -0.26 0.00 0.55 0.00 0.35 21 1 -0.01 0.00 -0.01 0.00 -0.03 0.00 -0.13 0.00 0.62 22 8 -0.01 0.00 0.02 -0.01 -0.06 0.17 0.00 0.01 -0.08 23 8 -0.01 0.00 0.02 0.01 -0.06 -0.17 0.00 -0.01 -0.08 4 5 6 A A A Frequencies -- 131.8545 162.6262 167.5935 Red. masses -- 4.4028 2.6031 4.6593 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0365 1.0832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 0.03 0.00 0.05 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 0.07 -0.05 0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 5 1 0.00 -0.04 -0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 6 1 0.00 -0.04 0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 7 6 0.08 0.04 0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 8 1 0.13 0.04 0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 9 6 -0.08 0.04 -0.04 0.04 0.09 0.03 0.22 0.00 0.13 10 1 -0.13 0.04 -0.07 0.09 0.10 0.07 0.37 0.00 0.21 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 -0.20 -0.18 -0.12 -0.10 -0.18 -0.39 -0.05 0.00 -0.14 15 1 -0.22 0.16 -0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 16 6 0.14 0.02 0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 17 1 0.20 -0.18 0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 18 1 0.22 0.16 0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 19 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 20 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 21 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 22 8 -0.06 -0.05 -0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 23 8 0.06 -0.05 0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 7 8 9 A A A Frequencies -- 232.5567 264.5606 391.1348 Red. masses -- 4.1722 4.1078 3.2719 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0751 0.7802 3.5621 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 0.11 0.00 0.17 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 -0.08 -0.18 0.03 -0.08 -0.01 0.07 0.11 0.00 0.17 5 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 6 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 0.16 0.03 0.17 7 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 -0.16 -0.01 -0.05 8 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 -0.33 0.02 -0.16 9 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 -0.16 0.01 -0.05 10 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 -0.33 -0.02 -0.16 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 0.02 0.21 0.29 0.18 -0.01 0.29 0.05 -0.02 -0.30 15 1 0.28 0.05 0.04 0.43 0.00 0.03 -0.19 0.01 -0.06 16 6 -0.05 0.12 -0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 17 1 -0.02 0.21 -0.29 0.18 0.01 0.29 0.05 0.02 -0.30 18 1 -0.28 0.05 -0.04 0.43 0.00 0.03 -0.19 -0.01 -0.06 19 6 0.00 0.10 0.00 -0.15 0.00 0.03 -0.03 0.00 0.01 20 1 0.00 0.13 0.00 -0.10 0.00 0.05 0.02 0.00 0.03 21 1 0.00 0.27 0.00 -0.18 0.00 0.08 -0.08 0.00 0.07 22 8 0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 0.01 -0.04 23 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 -0.01 -0.04 10 11 12 A A A Frequencies -- 527.5232 549.2842 582.5697 Red. masses -- 3.2826 5.4811 3.8359 Frc consts -- 0.5382 0.9743 0.7670 IR Inten -- 3.0238 0.0083 1.1337 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.10 -0.01 -0.02 -0.02 0.20 -0.01 0.22 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 -0.12 -0.01 -0.10 0.01 -0.02 0.02 -0.20 -0.01 -0.22 5 1 0.05 -0.05 0.03 -0.01 -0.04 -0.03 0.36 0.05 0.34 6 1 -0.05 -0.05 -0.03 0.01 -0.04 0.03 -0.36 0.05 -0.34 7 6 0.23 0.03 0.08 -0.07 0.18 0.20 -0.12 0.03 -0.02 8 1 0.52 0.08 0.21 -0.04 0.02 0.31 -0.28 0.01 -0.09 9 6 -0.23 0.03 -0.08 0.07 0.18 -0.20 0.12 0.03 0.03 10 1 -0.52 0.08 -0.21 0.04 0.02 -0.31 0.28 0.00 0.09 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 0.07 0.03 -0.20 0.17 -0.13 -0.06 -0.06 -0.02 0.16 15 1 -0.13 0.05 0.01 0.25 -0.16 -0.18 0.10 -0.03 -0.01 16 6 -0.01 0.02 0.01 -0.16 -0.21 0.14 0.03 -0.01 0.00 17 1 -0.07 0.03 0.20 -0.17 -0.13 0.06 0.06 -0.02 -0.16 18 1 0.13 0.05 -0.01 -0.25 -0.16 0.18 -0.10 -0.03 0.01 19 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 20 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 21 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 22 8 -0.03 -0.01 -0.05 0.02 -0.01 0.01 -0.04 -0.01 -0.09 23 8 0.03 -0.01 0.05 -0.02 -0.01 -0.01 0.04 -0.01 0.09 13 14 15 A A A Frequencies -- 597.3773 700.9888 744.6238 Red. masses -- 5.4914 1.1696 6.5802 Frc consts -- 1.1546 0.3386 2.1496 IR Inten -- 2.4057 19.8471 1.5304 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 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 0.06 0.02 0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 5 1 0.20 -0.01 0.15 -0.25 -0.06 -0.20 0.01 -0.27 -0.12 6 1 0.20 0.01 0.15 -0.25 0.06 -0.20 0.01 0.27 -0.12 7 6 0.07 0.03 -0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 8 1 0.04 -0.22 -0.08 0.37 0.04 0.18 0.20 0.05 0.09 9 6 0.08 -0.03 -0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 10 1 0.04 0.22 -0.08 0.37 -0.04 0.18 0.20 -0.05 0.09 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 -0.09 0.10 0.21 0.00 0.00 0.00 -0.01 0.03 0.06 15 1 0.08 0.04 0.05 0.00 0.02 0.00 0.06 -0.02 -0.01 16 6 -0.13 0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 17 1 -0.09 -0.10 0.21 0.00 0.00 0.00 -0.01 -0.03 0.06 18 1 0.08 -0.04 0.05 0.00 -0.02 0.00 0.06 0.02 -0.01 19 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 20 1 0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 21 1 0.00 0.00 0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 22 8 0.00 0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 23 8 0.00 -0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 -0.01 16 17 18 A A A Frequencies -- 781.1946 817.5787 818.3697 Red. masses -- 1.1467 1.6020 1.5543 Frc consts -- 0.4123 0.6309 0.6133 IR Inten -- 15.4382 1.0063 26.5670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.02 0.04 -0.01 0.12 0.07 -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 -0.01 0.02 0.00 -0.02 0.04 0.01 -0.12 0.07 0.03 5 1 0.38 0.18 0.33 0.00 0.02 -0.04 -0.40 -0.20 -0.48 6 1 0.38 -0.18 0.34 0.00 0.02 0.04 0.40 -0.20 0.48 7 6 -0.04 0.00 -0.02 -0.07 -0.04 -0.08 -0.01 0.00 0.03 8 1 0.27 0.08 0.09 0.28 0.01 0.07 -0.13 -0.05 0.00 9 6 -0.04 0.00 -0.02 0.07 -0.04 0.08 0.01 0.00 -0.03 10 1 0.27 -0.08 0.09 -0.28 0.01 -0.07 0.13 -0.05 0.00 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 -0.05 0.10 0.20 0.10 -0.01 -0.15 -0.07 -0.02 0.11 15 1 0.19 -0.10 -0.02 -0.10 -0.02 0.04 0.06 -0.02 0.00 16 6 -0.02 -0.02 -0.03 -0.06 -0.02 0.00 0.04 0.00 -0.01 17 1 -0.05 -0.10 0.20 -0.10 -0.01 0.15 0.07 -0.02 -0.11 18 1 0.19 0.10 -0.02 0.10 -0.02 -0.04 -0.06 -0.02 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 21 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 22 8 0.00 -0.01 0.00 0.03 -0.03 -0.02 -0.01 -0.03 0.01 23 8 0.00 0.01 0.00 -0.03 -0.03 0.02 0.01 -0.03 -0.01 19 20 21 A A A Frequencies -- 837.5928 849.3879 866.8353 Red. masses -- 1.9908 1.6201 3.8483 Frc consts -- 0.8229 0.6887 1.7037 IR Inten -- 0.6362 1.7947 11.9652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 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 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 5 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 6 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 7 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 8 1 0.09 0.02 -0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 9 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 10 1 0.09 -0.02 -0.05 0.26 0.01 0.19 0.14 -0.01 0.05 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 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 15 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 16 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 17 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 18 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 21 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 22 23 24 A A A Frequencies -- 925.8665 961.4552 961.7333 Red. masses -- 2.1421 1.2949 1.7613 Frc consts -- 1.0819 0.7053 0.9598 IR Inten -- 0.6572 0.1789 0.7983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 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 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 5 1 0.05 0.03 0.06 0.08 0.16 0.12 -0.04 -0.01 0.01 6 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 0.03 0.00 -0.01 7 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 0.12 -0.04 -0.03 8 1 0.10 -0.23 0.24 -0.32 -0.10 -0.14 -0.53 -0.12 -0.32 9 6 0.02 -0.04 -0.05 0.05 0.02 0.01 -0.13 -0.04 0.03 10 1 -0.10 -0.23 -0.24 -0.30 0.09 -0.13 0.54 -0.12 0.32 11 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.05 0.11 -0.12 12 1 -0.26 0.11 0.08 0.40 0.08 0.35 0.04 0.11 0.10 13 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 0.07 -0.04 -0.01 14 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 15 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 16 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 -0.07 -0.04 0.01 17 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.08 -0.08 0.11 18 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 19 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 20 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 21 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 972.1245 1008.1335 1016.8901 Red. masses -- 3.5434 1.7772 5.8219 Frc consts -- 1.9729 1.0642 3.5470 IR Inten -- 62.0199 6.3573 2.3056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 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 0.05 0.00 -0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 5 1 -0.38 0.25 0.15 0.12 0.01 0.07 -0.22 -0.12 0.13 6 1 0.38 0.25 -0.15 -0.12 0.01 -0.07 -0.22 0.12 0.13 7 6 -0.02 0.02 0.02 0.00 0.06 0.10 0.01 0.04 0.03 8 1 -0.01 0.02 0.02 -0.33 -0.04 -0.01 -0.08 0.05 -0.02 9 6 0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 -0.04 0.03 10 1 0.01 0.02 -0.02 0.33 -0.04 0.01 -0.08 -0.05 -0.02 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 0.02 -0.05 0.05 0.05 -0.01 -0.04 0.02 15 1 0.02 0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 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 -0.02 0.05 0.05 -0.05 -0.01 0.04 0.02 18 1 -0.02 0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 19 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 -0.14 20 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 -0.16 21 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.42 0.00 -0.20 22 8 -0.06 -0.17 -0.02 0.01 0.02 0.00 0.00 -0.18 -0.07 23 8 0.06 -0.17 0.02 -0.01 0.02 0.00 0.00 0.18 -0.07 28 29 30 A A A Frequencies -- 1024.9425 1051.8536 1072.3499 Red. masses -- 2.8539 2.0157 1.8903 Frc consts -- 1.7664 1.3140 1.2807 IR Inten -- 4.6113 5.3948 82.6004 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 0.03 0.01 -0.01 0.06 0.10 -0.05 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 0.02 -0.02 -0.03 -0.03 0.01 0.01 0.06 -0.10 -0.05 5 1 0.05 0.10 0.04 0.01 -0.01 -0.03 -0.27 0.52 0.16 6 1 0.05 -0.10 0.04 -0.01 -0.01 0.03 -0.27 -0.52 0.16 7 6 -0.01 0.12 0.13 -0.04 0.02 0.05 -0.01 -0.03 -0.01 8 1 -0.17 0.11 0.07 -0.06 0.02 0.04 0.03 -0.10 0.05 9 6 -0.01 -0.12 0.13 0.04 0.02 -0.05 -0.01 0.03 -0.01 10 1 -0.17 -0.11 0.07 0.06 0.02 -0.04 0.03 0.10 0.05 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 0.04 0.18 -0.05 0.21 -0.05 -0.40 0.05 0.14 -0.04 15 1 0.18 0.30 -0.14 -0.40 0.13 0.19 -0.02 -0.05 0.04 16 6 0.03 -0.15 -0.05 -0.10 0.01 -0.14 -0.01 -0.01 0.01 17 1 0.04 -0.18 -0.05 -0.21 -0.05 0.40 0.05 -0.14 -0.04 18 1 0.18 -0.30 -0.14 0.40 0.13 -0.19 -0.02 0.05 0.04 19 6 -0.03 0.00 0.02 0.00 0.01 0.00 0.13 0.00 -0.01 20 1 -0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 21 1 -0.03 0.00 0.01 0.00 -0.04 0.00 0.20 0.00 -0.11 22 8 -0.01 0.02 0.01 -0.01 0.00 0.01 -0.09 0.00 0.03 23 8 -0.01 -0.02 0.01 0.01 0.00 -0.01 -0.09 0.00 0.03 31 32 33 A A A Frequencies -- 1080.2167 1111.3681 1163.9643 Red. masses -- 3.0195 1.7462 1.5057 Frc consts -- 2.0759 1.2707 1.2019 IR Inten -- 1.4120 4.7924 9.4389 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.18 0.02 0.01 -0.01 0.02 -0.03 -0.01 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 -0.13 0.00 0.18 0.02 -0.01 -0.01 0.02 0.03 -0.01 5 1 0.60 0.07 0.07 -0.05 0.08 0.02 0.07 -0.13 -0.07 6 1 -0.60 0.07 -0.07 -0.05 -0.08 0.02 0.07 0.13 -0.07 7 6 0.01 0.00 -0.01 -0.01 0.10 0.04 0.00 0.00 0.00 8 1 0.02 0.02 -0.03 0.04 0.46 -0.16 0.00 0.03 -0.02 9 6 -0.01 0.00 0.01 0.00 -0.10 0.04 0.00 0.00 0.00 10 1 -0.02 0.02 0.03 0.04 -0.46 -0.16 0.00 -0.03 -0.02 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 -0.01 0.03 0.05 -0.08 -0.24 0.07 -0.01 -0.02 0.01 15 1 0.03 -0.03 -0.01 -0.11 -0.18 0.08 0.02 0.04 -0.02 16 6 0.00 0.00 0.02 -0.03 0.11 0.04 0.00 0.00 0.00 17 1 0.01 0.03 -0.05 -0.08 0.24 0.07 -0.01 0.02 0.01 18 1 -0.03 -0.03 0.01 -0.11 0.18 0.08 0.02 -0.04 -0.02 19 6 0.00 0.14 0.00 0.01 0.00 0.00 0.04 0.00 0.18 20 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 0.01 21 1 0.00 -0.28 0.00 0.03 0.00 -0.02 0.46 0.00 -0.42 22 8 -0.12 -0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 -0.04 23 8 0.12 -0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6596 1191.3290 1198.8639 Red. masses -- 1.1787 1.1627 1.9786 Frc consts -- 0.9796 0.9723 1.6755 IR Inten -- 65.1822 0.0074 235.7902 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 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 0.03 0.01 -0.02 0.00 0.00 0.00 0.06 0.04 -0.06 5 1 0.03 -0.06 -0.07 -0.03 0.00 -0.01 0.37 -0.35 -0.20 6 1 0.03 0.06 -0.07 0.03 0.00 0.01 0.37 0.35 -0.20 7 6 0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.01 8 1 0.06 0.37 -0.22 0.06 0.36 -0.21 -0.03 -0.21 0.12 9 6 0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.01 10 1 0.06 -0.37 -0.22 -0.06 0.36 0.21 -0.03 0.21 0.13 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 -0.03 -0.01 0.04 -0.04 -0.09 0.02 -0.04 -0.10 0.02 15 1 0.14 0.28 -0.14 -0.02 -0.07 0.03 -0.05 -0.12 0.05 16 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.03 0.01 0.04 0.04 -0.09 -0.02 -0.04 0.10 0.02 18 1 0.14 -0.28 -0.14 0.02 -0.07 -0.03 -0.05 0.12 0.05 19 6 0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 -0.06 20 1 0.12 0.00 -0.02 0.00 -0.01 0.00 0.17 0.00 -0.04 21 1 -0.03 0.00 0.05 0.00 0.01 0.00 0.02 0.00 0.05 22 8 -0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 0.08 23 8 -0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 0.08 37 38 39 A A A Frequencies -- 1212.5649 1233.9228 1290.5922 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3204 4.8084 3.6964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 0.01 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 0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 0.01 -0.01 5 1 0.03 -0.08 -0.02 0.11 -0.06 -0.01 0.03 -0.06 -0.04 6 1 -0.03 -0.08 0.02 0.11 0.06 -0.01 -0.03 -0.06 0.04 7 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 8 1 0.00 0.01 0.00 0.02 0.17 -0.09 -0.01 0.02 -0.01 9 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 10 1 0.00 0.01 0.00 0.02 -0.17 -0.09 0.01 0.02 0.01 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 0.25 0.43 -0.28 0.16 0.48 -0.15 15 1 0.00 0.00 0.00 -0.15 -0.22 0.15 -0.09 -0.42 0.14 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 0.25 -0.43 -0.28 -0.16 0.48 0.15 18 1 0.00 0.00 0.00 -0.15 0.22 0.15 0.09 -0.42 -0.14 19 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 21 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 22 8 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 23 8 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0131 1324.0187 1370.2909 Red. masses -- 1.2559 1.9312 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5261 9.8570 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.05 0.02 -0.03 0.00 0.00 0.00 0.00 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 -0.06 -0.06 0.05 0.02 0.03 0.00 0.00 0.00 0.00 5 1 -0.36 0.46 0.22 -0.14 0.07 0.02 -0.01 0.00 0.00 6 1 0.36 0.46 -0.22 -0.14 -0.07 0.02 0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.05 -0.06 -0.01 -0.03 0.02 8 1 0.00 -0.01 0.01 0.04 0.14 -0.12 0.03 0.23 -0.13 9 6 0.00 0.00 0.00 0.02 -0.05 -0.06 0.01 -0.03 -0.02 10 1 0.00 -0.01 -0.01 0.04 -0.14 -0.12 -0.03 0.23 0.13 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 0.02 0.06 -0.03 -0.13 -0.27 0.13 -0.13 -0.29 0.13 15 1 0.00 -0.07 0.02 -0.23 -0.42 0.23 -0.18 -0.35 0.17 16 6 0.00 0.00 0.01 0.06 -0.13 -0.05 -0.05 0.08 0.05 17 1 -0.02 0.06 0.03 -0.13 0.27 0.14 0.13 -0.29 -0.13 18 1 0.00 -0.07 -0.02 -0.23 0.42 0.23 0.18 -0.35 -0.17 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 1 0.00 -0.40 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1412 1459.6462 1461.2750 Red. masses -- 1.5824 1.3464 2.8438 Frc consts -- 1.8408 1.6901 3.5778 IR Inten -- 2.7878 5.4401 58.7543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.03 -0.04 -0.07 0.23 0.01 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 0.00 0.00 -0.05 -0.03 0.04 -0.07 -0.23 0.01 5 1 0.00 0.00 0.00 -0.10 0.15 0.05 0.41 -0.16 -0.17 6 1 0.00 0.00 0.00 0.10 0.15 -0.05 0.41 0.16 -0.17 7 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 -0.09 0.05 8 1 0.06 0.40 -0.25 0.00 0.01 -0.01 -0.01 0.12 -0.08 9 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 0.09 0.05 10 1 -0.06 0.40 0.25 0.00 0.01 0.01 -0.01 -0.12 -0.08 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 0.06 0.18 -0.09 0.01 0.01 -0.01 -0.12 -0.24 0.05 15 1 0.11 0.23 -0.08 0.01 0.00 0.00 -0.02 -0.20 0.10 16 6 0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 17 1 -0.06 0.18 0.09 -0.01 0.01 0.01 -0.12 0.24 0.05 18 1 -0.11 0.23 0.08 -0.01 0.00 0.00 -0.02 0.20 0.10 19 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 0.03 20 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 0.03 21 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 -0.07 22 8 0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.03 -0.01 23 8 0.00 0.00 0.00 0.04 0.02 -0.02 0.02 0.03 -0.01 46 47 48 A A A Frequencies -- 1483.5644 1518.1610 1539.0078 Red. masses -- 1.8469 1.0984 1.2155 Frc consts -- 2.3950 1.4916 1.6963 IR Inten -- 9.7000 0.8049 9.8862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 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 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 5 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 6 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 7 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 8 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 9 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 0.04 0.02 10 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 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 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 15 1 0.11 0.10 -0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 16 6 0.01 0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 17 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 18 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 21 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1568.9802 1573.4762 1613.1555 Red. masses -- 2.6962 1.2342 3.8026 Frc consts -- 3.9105 1.8003 5.8303 IR Inten -- 18.6462 1.2034 1.7834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.01 0.01 -0.05 -0.01 0.01 0.00 0.00 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 0.00 -0.13 0.01 0.01 0.05 -0.01 -0.01 0.00 0.00 5 1 0.08 -0.05 -0.13 -0.04 0.02 0.04 -0.02 -0.01 -0.02 6 1 0.08 0.05 -0.13 -0.04 -0.02 0.04 0.02 -0.01 0.02 7 6 0.02 0.19 -0.09 0.00 -0.05 0.02 0.07 0.12 -0.21 8 1 -0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 -0.44 0.09 9 6 0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 0.12 0.22 10 1 -0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 -0.44 -0.09 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 0.06 -0.04 -0.26 -0.01 0.00 0.06 -0.03 0.05 0.13 15 1 0.31 -0.01 -0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 16 6 -0.02 0.02 0.01 0.00 -0.01 0.00 0.02 0.01 -0.03 17 1 0.06 0.04 -0.26 -0.01 0.00 0.06 0.03 0.05 -0.13 18 1 0.31 0.01 -0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 19 6 -0.06 0.00 0.03 -0.08 0.00 0.03 0.00 0.00 0.00 20 1 0.38 0.00 0.12 0.66 0.00 0.19 0.00 0.00 0.00 21 1 0.23 0.00 -0.35 0.38 0.00 -0.57 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7051 3016.5035 3032.3302 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7450 IR Inten -- 203.7017 36.2162 76.5012 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 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 0.00 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 0.00 0.00 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 0.01 0.00 0.00 -0.53 0.18 -0.15 0.49 -0.16 0.14 15 1 0.00 0.00 -0.01 0.09 0.13 0.36 -0.10 -0.16 -0.42 16 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.03 -0.03 0.02 17 1 0.01 0.00 0.00 0.53 0.18 0.15 0.49 0.16 0.14 18 1 0.00 0.00 -0.01 -0.09 0.13 -0.36 -0.10 0.15 -0.42 19 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4185 3058.2841 3111.4725 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7199 54.7745 40.9762 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 -0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.36 -0.13 0.09 0.42 -0.15 0.10 0.00 0.00 0.00 15 1 0.11 0.20 0.54 0.10 0.19 0.49 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 -0.36 -0.13 -0.08 0.42 0.15 0.10 0.00 0.00 0.00 18 1 -0.11 0.21 -0.54 0.10 -0.19 0.49 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3540 3163.3321 3182.8026 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9994 2.4071 29.6912 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 0.01 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.02 0.02 0.04 8 1 0.13 -0.16 -0.24 -0.08 0.11 0.16 0.26 -0.31 -0.49 9 6 0.01 0.01 -0.02 0.01 0.01 -0.01 0.02 0.02 -0.04 10 1 -0.13 -0.16 0.24 -0.08 -0.11 0.16 -0.26 -0.31 0.49 11 1 0.08 0.62 0.03 0.09 0.66 0.03 -0.04 -0.31 -0.02 12 1 -0.09 0.62 -0.03 0.09 -0.67 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3198.6341 3240.2419 3259.6247 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2843 0.3585 8.2270 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 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 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 5 1 0.00 0.00 0.00 -0.21 -0.43 0.52 -0.20 -0.44 0.51 6 1 0.00 0.00 0.00 0.21 -0.43 -0.51 -0.20 0.44 0.51 7 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.27 -0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.895681806.486561945.98786 X 0.99964 0.00000 -0.02684 Y 0.00000 1.00000 -0.00001 Z 0.02684 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): 1.95340 0.99903 0.92742 1 imaginary frequencies ignored. Zero-point vibrational energy 507885.7 (Joules/Mol) 121.38759 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 159.81 189.71 233.98 241.13 (Kelvin) 334.60 380.64 562.76 758.99 790.30 838.19 859.49 1008.57 1071.35 1123.96 1176.31 1177.45 1205.11 1222.08 1247.18 1332.11 1383.32 1383.72 1398.67 1450.48 1463.08 1474.66 1513.38 1542.87 1554.19 1599.01 1674.68 1708.78 1714.05 1724.90 1744.61 1775.34 1856.87 1877.62 1904.97 1971.54 2021.68 2100.10 2102.45 2134.52 2184.29 2214.29 2257.41 2263.88 2320.97 4268.42 4340.07 4362.84 4364.41 4400.18 4476.71 4547.04 4551.32 4579.34 4602.12 4661.98 4689.87 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158436 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= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.635 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 25.103 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.250 Vibration 3 0.612 1.921 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 0.133179D-72 -72.875565 -167.802189 Total V=0 0.126488D+17 16.102049 37.076339 Vib (Bot) 0.280034D-86 -86.552789 -199.295162 Vib (Bot) 1 0.313290D+01 0.495946 1.141958 Vib (Bot) 2 0.184356D+01 0.265657 0.611698 Vib (Bot) 3 0.154542D+01 0.189045 0.435293 Vib (Bot) 4 0.124212D+01 0.094163 0.216819 Vib (Bot) 5 0.120341D+01 0.080413 0.185157 Vib (Bot) 6 0.845975D+00 -0.072642 -0.167266 Vib (Bot) 7 0.732509D+00 -0.135187 -0.311280 Vib (Bot) 8 0.458628D+00 -0.338540 -0.779517 Vib (Bot) 9 0.303868D+00 -0.517314 -1.191160 Vib (Bot) 10 0.285900D+00 -0.543786 -1.252113 Vib (Bot) 11 0.260895D+00 -0.583533 -1.343635 Vib (Bot) 12 0.250633D+00 -0.600962 -1.383766 Vib (V=0) 0.265965D+03 2.424825 5.583365 Vib (V=0) 1 0.367254D+01 0.564967 1.300884 Vib (V=0) 2 0.241016D+01 0.382046 0.879693 Vib (V=0) 3 0.212429D+01 0.327213 0.753437 Vib (V=0) 4 0.183898D+01 0.264576 0.609210 Vib (V=0) 5 0.180315D+01 0.256031 0.589533 Vib (V=0) 6 0.148269D+01 0.171049 0.393856 Vib (V=0) 7 0.138689D+01 0.142041 0.327062 Vib (V=0) 8 0.117848D+01 0.071323 0.164228 Vib (V=0) 9 0.108509D+01 0.035468 0.081667 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026931 0.062011 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645127D+06 5.809645 13.377203 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010030 0.000005840 -0.000002065 2 6 0.000003242 0.000001927 0.000000732 3 6 0.000002305 -0.000003078 0.000003200 4 6 0.000000305 -0.000000029 -0.000003846 5 1 0.000000878 -0.000001182 -0.000000421 6 1 -0.000000509 -0.000000473 0.000001500 7 6 0.000000133 0.000000131 -0.000001003 8 1 0.000000908 -0.000000115 -0.000000122 9 6 -0.000003834 0.000000908 -0.000002154 10 1 0.000001645 0.000000174 0.000000188 11 1 -0.000000088 -0.000000068 -0.000000716 12 1 0.000000889 0.000000222 0.000001720 13 6 -0.000001889 0.000002704 -0.000002075 14 1 -0.000000279 0.000000572 -0.000001514 15 1 -0.000001133 0.000000425 -0.000001172 16 6 0.000000464 -0.000002117 -0.000002325 17 1 0.000000117 -0.000000351 -0.000001100 18 1 -0.000001039 -0.000001005 -0.000001360 19 6 -0.000000544 0.000016072 0.000003338 20 1 -0.000000495 -0.000000019 0.000002987 21 1 0.000001551 0.000004024 0.000002051 22 8 -0.000003898 -0.000012136 0.000002525 23 8 0.000011299 -0.000012426 0.000001632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016072 RMS 0.000003843 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013538 RMS 0.000001796 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 0.07162 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18200 0.19476 Eigenvalues --- 0.24538 0.25587 0.26776 0.27963 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37100 0.40584 Eigenvalues --- 0.42544 0.43451 0.44316 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D21 1 0.56949 0.56941 0.17308 -0.17306 0.15254 D63 D27 D50 D31 D57 1 -0.15253 0.12041 -0.12038 -0.11464 0.11462 Angle between quadratic step and forces= 78.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010848 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34811 0.00000 0.00000 0.00022 0.00022 4.34833 R2 2.61423 0.00000 0.00000 0.00002 0.00002 2.61425 R3 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R4 2.63215 0.00000 0.00000 -0.00002 -0.00002 2.63212 R5 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 4.34870 0.00000 0.00000 -0.00038 -0.00038 4.34832 R9 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R12 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.63210 0.00000 0.00000 0.00002 0.00002 2.63212 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66722 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R18 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R19 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R22 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R23 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R24 2.68444 -0.00001 0.00000 -0.00004 -0.00004 2.68440 R25 2.68435 0.00001 0.00000 0.00004 0.00004 2.68440 A1 1.86845 0.00000 0.00000 -0.00007 -0.00007 1.86838 A2 1.54607 0.00000 0.00000 -0.00002 -0.00002 1.54605 A3 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78483 A4 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A5 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A6 2.03259 0.00000 0.00000 0.00005 0.00005 2.03264 A7 1.69859 0.00000 0.00000 -0.00010 -0.00010 1.69849 A8 1.73618 0.00000 0.00000 0.00008 0.00008 1.73626 A9 1.64397 0.00000 0.00000 -0.00003 -0.00003 1.64394 A10 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A11 2.10604 0.00000 0.00000 0.00003 0.00003 2.10607 A12 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A13 1.69846 0.00000 0.00000 0.00003 0.00003 1.69849 A14 1.73630 0.00000 0.00000 -0.00004 -0.00004 1.73626 A15 1.64386 0.00000 0.00000 0.00007 0.00007 1.64394 A16 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A17 2.10609 0.00000 0.00000 -0.00002 -0.00002 2.10607 A18 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A19 1.86831 0.00000 0.00000 0.00008 0.00008 1.86838 A20 2.22092 0.00000 0.00000 -0.00004 -0.00004 2.22089 A21 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90156 A22 1.54594 0.00000 0.00000 0.00011 0.00011 1.54605 A23 1.78493 0.00000 0.00000 -0.00010 -0.00010 1.78483 A24 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A25 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A26 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A27 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A28 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06893 A29 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A30 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A31 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A32 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A33 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A34 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A35 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A36 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A37 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A39 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A40 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A41 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A42 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A43 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A44 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A45 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A46 1.91797 0.00000 0.00000 -0.00002 -0.00002 1.91795 A47 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A48 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87260 A49 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A50 1.84724 0.00000 0.00000 -0.00002 -0.00002 1.84721 D1 -0.99638 0.00000 0.00000 -0.00013 -0.00013 -0.99651 D2 -3.11055 0.00000 0.00000 -0.00010 -0.00010 -3.11066 D3 1.12718 0.00000 0.00000 -0.00012 -0.00012 1.12706 D4 3.03999 0.00000 0.00000 -0.00012 -0.00012 3.03987 D5 0.92582 0.00000 0.00000 -0.00010 -0.00010 0.92572 D6 -1.11964 0.00000 0.00000 -0.00011 -0.00011 -1.11975 D7 1.00161 0.00000 0.00000 -0.00016 -0.00016 1.00145 D8 -1.11255 0.00000 0.00000 -0.00014 -0.00014 -1.11270 D9 3.12517 0.00000 0.00000 -0.00016 -0.00016 3.12502 D10 -0.00014 0.00000 0.00000 0.00013 0.00013 0.00000 D11 -1.77280 0.00000 0.00000 -0.00005 -0.00005 -1.77285 D12 1.91789 0.00000 0.00000 0.00005 0.00005 1.91794 D13 1.77279 0.00000 0.00000 0.00006 0.00006 1.77285 D14 0.00012 0.00000 0.00000 -0.00013 -0.00013 0.00000 D15 -2.59237 0.00000 0.00000 -0.00002 -0.00002 -2.59240 D16 -1.91813 0.00000 0.00000 0.00019 0.00019 -1.91794 D17 2.59239 0.00000 0.00000 0.00000 0.00000 2.59239 D18 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D19 -2.16059 0.00000 0.00000 -0.00007 -0.00007 -2.16065 D20 -0.18701 0.00000 0.00000 -0.00016 -0.00016 -0.18717 D21 2.47179 0.00000 0.00000 -0.00005 -0.00005 2.47174 D22 -1.73965 0.00000 0.00000 -0.00005 -0.00005 -1.73970 D23 1.15238 0.00000 0.00000 -0.00003 -0.00003 1.15234 D24 0.09521 0.00000 0.00000 -0.00001 -0.00001 0.09520 D25 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D26 2.81014 0.00000 0.00000 0.00004 0.00004 2.81018 D27 -0.58102 0.00000 0.00000 0.00006 0.00006 -0.58096 D28 -1.21338 0.00000 0.00000 -0.00004 -0.00004 -1.21342 D29 2.96125 0.00000 0.00000 -0.00005 -0.00005 2.96120 D30 0.96158 0.00000 0.00000 -0.00005 -0.00005 0.96153 D31 0.55065 0.00000 0.00000 -0.00017 -0.00017 0.55048 D32 -1.55791 0.00000 0.00000 -0.00018 -0.00018 -1.55809 D33 2.72561 0.00000 0.00000 -0.00018 -0.00018 2.72543 D34 -3.00522 0.00000 0.00000 -0.00012 -0.00012 -3.00534 D35 1.16941 0.00000 0.00000 -0.00013 -0.00013 1.16928 D36 -0.83026 0.00000 0.00000 -0.00013 -0.00013 -0.83039 D37 0.99661 0.00000 0.00000 -0.00010 -0.00010 0.99651 D38 -3.03978 0.00000 0.00000 -0.00008 -0.00008 -3.03987 D39 -1.00137 0.00000 0.00000 -0.00008 -0.00008 -1.00145 D40 3.11076 0.00000 0.00000 -0.00011 -0.00011 3.11066 D41 -0.92563 0.00000 0.00000 -0.00009 -0.00009 -0.92572 D42 1.11278 0.00000 0.00000 -0.00008 -0.00008 1.11270 D43 -1.12696 0.00000 0.00000 -0.00010 -0.00010 -1.12706 D44 1.11983 0.00000 0.00000 -0.00008 -0.00008 1.11975 D45 -3.12494 0.00000 0.00000 -0.00007 -0.00007 -3.12502 D46 -1.15228 0.00000 0.00000 -0.00007 -0.00007 -1.15234 D47 1.73975 0.00000 0.00000 -0.00005 -0.00005 1.73970 D48 -2.98720 0.00000 0.00000 -0.00004 -0.00004 -2.98724 D49 -0.09517 0.00000 0.00000 -0.00003 -0.00003 -0.09520 D50 0.58093 0.00000 0.00000 0.00003 0.00003 0.58096 D51 -2.81023 0.00000 0.00000 0.00005 0.00005 -2.81018 D52 -2.96113 0.00000 0.00000 -0.00007 -0.00007 -2.96120 D53 -0.96146 0.00000 0.00000 -0.00006 -0.00006 -0.96153 D54 1.21349 0.00000 0.00000 -0.00007 -0.00007 1.21342 D55 1.55824 0.00000 0.00000 -0.00015 -0.00015 1.55809 D56 -2.72528 0.00000 0.00000 -0.00014 -0.00014 -2.72543 D57 -0.55032 0.00000 0.00000 -0.00015 -0.00015 -0.55048 D58 -1.16920 0.00000 0.00000 -0.00008 -0.00008 -1.16928 D59 0.83046 0.00000 0.00000 -0.00007 -0.00007 0.83039 D60 3.00542 0.00000 0.00000 -0.00008 -0.00008 3.00534 D61 0.18719 0.00000 0.00000 -0.00002 -0.00002 0.18717 D62 2.16064 0.00000 0.00000 0.00001 0.00001 2.16065 D63 -2.47182 0.00000 0.00000 0.00008 0.00008 -2.47174 D64 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D65 -2.89298 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D66 2.89296 0.00000 0.00000 0.00002 0.00002 2.89298 D67 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D68 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D69 2.09710 0.00000 0.00000 0.00021 0.00021 2.09732 D70 -2.16753 0.00000 0.00000 0.00021 0.00021 -2.16732 D71 -2.09753 0.00000 0.00000 0.00021 0.00021 -2.09732 D72 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D73 2.01834 0.00000 0.00000 0.00021 0.00021 2.01855 D74 2.16711 0.00000 0.00000 0.00020 0.00020 2.16732 D75 -2.01876 0.00000 0.00000 0.00021 0.00021 -2.01855 D76 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D77 2.37589 0.00000 0.00000 0.00014 0.00014 2.37604 D78 -1.78340 0.00000 0.00000 0.00015 0.00015 -1.78325 D79 0.30130 0.00000 0.00000 0.00014 0.00014 0.30144 D80 -2.37595 0.00000 0.00000 -0.00009 -0.00009 -2.37604 D81 1.78335 0.00000 0.00000 -0.00010 -0.00010 1.78325 D82 -0.30136 0.00000 0.00000 -0.00008 -0.00008 -0.30144 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000389 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-2.680728D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3009 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3834 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0814 -DE/DX = 0.0 ! ! R4 R(1,22) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3828 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,4) 2.3012 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3828 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R11 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0814 -DE/DX = 0.0 ! ! R13 R(4,23) 1.3928 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0871 -DE/DX = 0.0 ! ! R15 R(7,9) 1.4114 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0871 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0987 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0983 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0987 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0983 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0936 -DE/DX = 0.0 ! ! R23 R(19,21) 1.1045 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4205 -DE/DX = 0.0 ! ! R25 R(19,23) 1.4205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.0543 -DE/DX = 0.0 ! ! A2 A(2,1,5) 88.583 -DE/DX = 0.0 ! ! A3 A(2,1,22) 102.2644 -DE/DX = 0.0 ! ! A4 A(4,1,5) 127.2466 -DE/DX = 0.0 ! ! A5 A(4,1,22) 108.9514 -DE/DX = 0.0 ! ! A6 A(5,1,22) 116.459 -DE/DX = 0.0 ! ! A7 A(1,2,7) 97.322 -DE/DX = 0.0 ! ! A8 A(1,2,12) 99.4757 -DE/DX = 0.0 ! ! A9 A(1,2,16) 94.1923 -DE/DX = 0.0 ! ! A10 A(7,2,12) 119.0014 -DE/DX = 0.0 ! ! A11 A(7,2,16) 120.6672 -DE/DX = 0.0 ! ! A12 A(12,2,16) 115.9482 -DE/DX = 0.0 ! ! A13 A(4,3,9) 97.3144 -DE/DX = 0.0 ! ! A14 A(4,3,11) 99.4826 -DE/DX = 0.0 ! ! A15 A(4,3,13) 94.1865 -DE/DX = 0.0 ! ! A16 A(9,3,11) 119.0007 -DE/DX = 0.0 ! ! A17 A(9,3,13) 120.6702 -DE/DX = 0.0 ! ! A18 A(11,3,13) 115.9487 -DE/DX = 0.0 ! ! A19 A(1,4,3) 107.0461 -DE/DX = 0.0 ! ! A20 A(1,4,6) 127.2495 -DE/DX = 0.0 ! ! A21 A(1,4,23) 108.9516 -DE/DX = 0.0 ! ! A22 A(3,4,6) 88.5761 -DE/DX = 0.0 ! ! A23 A(3,4,23) 102.2692 -DE/DX = 0.0 ! ! A24 A(6,4,23) 116.4623 -DE/DX = 0.0 ! ! A25 A(2,7,8) 120.1315 -DE/DX = 0.0 ! ! A26 A(2,7,9) 118.5404 -DE/DX = 0.0 ! ! A27 A(8,7,9) 119.7622 -DE/DX = 0.0 ! ! A28 A(3,9,7) 118.5419 -DE/DX = 0.0 ! ! A29 A(3,9,10) 120.1304 -DE/DX = 0.0 ! ! A30 A(7,9,10) 119.7617 -DE/DX = 0.0 ! ! A31 A(3,13,14) 108.0583 -DE/DX = 0.0 ! ! A32 A(3,13,15) 110.1648 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8252 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3232 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.1842 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9633 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8255 -DE/DX = 0.0 ! ! A38 A(2,16,17) 108.0576 -DE/DX = 0.0 ! ! A39 A(2,16,18) 110.165 -DE/DX = 0.0 ! ! A40 A(13,16,17) 109.1842 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9629 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3238 -DE/DX = 0.0 ! ! A43 A(20,19,21) 110.5831 -DE/DX = 0.0 ! ! A44 A(20,19,22) 109.5604 -DE/DX = 0.0 ! ! A45 A(20,19,23) 109.5612 -DE/DX = 0.0 ! ! A46 A(21,19,22) 109.8916 -DE/DX = 0.0 ! ! A47 A(21,19,23) 109.8898 -DE/DX = 0.0 ! ! A48 A(22,19,23) 107.2927 -DE/DX = 0.0 ! ! A49 A(1,22,19) 105.8372 -DE/DX = 0.0 ! ! A50 A(4,23,19) 105.8389 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.0886 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -178.2215 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 64.5825 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 174.1785 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 53.0456 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -64.1504 -DE/DX = 0.0 ! ! D7 D(22,1,2,7) 57.3882 -DE/DX = 0.0 ! ! D8 D(22,1,2,12) -63.7447 -DE/DX = 0.0 ! ! D9 D(22,1,2,16) 179.0593 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0077 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -101.5737 -DE/DX = 0.0 ! ! D12 D(2,1,4,23) 109.887 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 101.5731 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0071 -DE/DX = 0.0 ! ! D15 D(5,1,4,23) -148.5321 -DE/DX = 0.0 ! ! D16 D(22,1,4,3) -109.9009 -DE/DX = 0.0 ! ! D17 D(22,1,4,6) 148.5332 -DE/DX = 0.0 ! ! D18 D(22,1,4,23) -0.0061 -DE/DX = 0.0 ! ! D19 D(2,1,22,19) -123.7925 -DE/DX = 0.0 ! ! D20 D(4,1,22,19) -10.715 -DE/DX = 0.0 ! ! D21 D(5,1,22,19) 141.6234 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -99.6745 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) 66.0265 -DE/DX = 0.0 ! ! D24 D(12,2,7,8) 5.4554 -DE/DX = 0.0 ! ! D25 D(12,2,7,9) 171.1563 -DE/DX = 0.0 ! ! D26 D(16,2,7,8) 161.0092 -DE/DX = 0.0 ! ! D27 D(16,2,7,9) -33.2898 -DE/DX = 0.0 ! ! D28 D(1,2,16,13) -69.5214 -DE/DX = 0.0 ! ! D29 D(1,2,16,17) 169.6669 -DE/DX = 0.0 ! ! D30 D(1,2,16,18) 55.0943 -DE/DX = 0.0 ! ! D31 D(7,2,16,13) 31.55 -DE/DX = 0.0 ! ! D32 D(7,2,16,17) -89.2618 -DE/DX = 0.0 ! ! D33 D(7,2,16,18) 156.1657 -DE/DX = 0.0 ! ! D34 D(12,2,16,13) -172.1862 -DE/DX = 0.0 ! ! D35 D(12,2,16,17) 67.0021 -DE/DX = 0.0 ! ! D36 D(12,2,16,18) -47.5704 -DE/DX = 0.0 ! ! D37 D(9,3,4,1) 57.1016 -DE/DX = 0.0 ! ! D38 D(9,3,4,6) -174.1668 -DE/DX = 0.0 ! ! D39 D(9,3,4,23) -57.3744 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) 178.2335 -DE/DX = 0.0 ! ! D41 D(11,3,4,6) -53.0349 -DE/DX = 0.0 ! ! D42 D(11,3,4,23) 63.7575 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) -64.5701 -DE/DX = 0.0 ! ! D44 D(13,3,4,6) 64.1615 -DE/DX = 0.0 ! ! D45 D(13,3,4,23) -179.0461 -DE/DX = 0.0 ! ! D46 D(4,3,9,7) -66.0206 -DE/DX = 0.0 ! ! D47 D(4,3,9,10) 99.6802 -DE/DX = 0.0 ! ! D48 D(11,3,9,7) -171.1538 -DE/DX = 0.0 ! ! D49 D(11,3,9,10) -5.4531 -DE/DX = 0.0 ! ! D50 D(13,3,9,7) 33.2847 -DE/DX = 0.0 ! ! D51 D(13,3,9,10) -161.0145 -DE/DX = 0.0 ! ! D52 D(4,3,13,14) -169.66 -DE/DX = 0.0 ! ! D53 D(4,3,13,15) -55.0878 -DE/DX = 0.0 ! ! D54 D(4,3,13,16) 69.5281 -DE/DX = 0.0 ! ! D55 D(9,3,13,14) 89.2807 -DE/DX = 0.0 ! ! D56 D(9,3,13,15) -156.1471 -DE/DX = 0.0 ! ! D57 D(9,3,13,16) -31.5312 -DE/DX = 0.0 ! ! D58 D(11,3,13,14) -66.9904 -DE/DX = 0.0 ! ! D59 D(11,3,13,15) 47.5819 -DE/DX = 0.0 ! ! D60 D(11,3,13,16) 172.1977 -DE/DX = 0.0 ! ! D61 D(1,4,23,19) 10.7251 -DE/DX = 0.0 ! ! D62 D(3,4,23,19) 123.7955 -DE/DX = 0.0 ! ! D63 D(6,4,23,19) -141.6249 -DE/DX = 0.0 ! ! D64 D(2,7,9,3) -0.0006 -DE/DX = 0.0 ! ! D65 D(2,7,9,10) -165.7554 -DE/DX = 0.0 ! ! D66 D(8,7,9,3) 165.7544 -DE/DX = 0.0 ! ! D67 D(8,7,9,10) -0.0004 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0118 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.1552 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -124.1903 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.1794 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0125 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6421 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 124.1665 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6665 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0119 -DE/DX = 0.0 ! ! D77 D(20,19,22,1) 136.1286 -DE/DX = 0.0 ! ! D78 D(21,19,22,1) -102.1811 -DE/DX = 0.0 ! ! D79 D(23,19,22,1) 17.263 -DE/DX = 0.0 ! ! D80 D(20,19,23,4) -136.1319 -DE/DX = 0.0 ! ! D81 D(21,19,23,4) 102.1783 -DE/DX = 0.0 ! ! D82 D(22,19,23,4) -17.2668 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RB3LYP|6-31G(d)|C9H12O2|ALS15|07-F eb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-0.716573391,0.6922749064,-0.870 7517694|C,1.1076162342,1.3661724703,0.3590571433|C,1.1080450762,-1.366 6114263,0.3570991989|C,-0.716606621,-0.6911137545,-0.8717300358|H,-0.3 88578202,1.3473458207,-1.6661984337|H,-0.3885570233,-1.345116114,-1.66 80292003|C,0.7850932916,0.7046139642,1.5296881914|H,0.3182007534,1.243 5694191,2.3502218585|C,0.7853250013,-0.7068265239,1.5286664688|H,0.318 6120657,-1.2471158598,2.3484263349|H,0.9707747218,-2.4455354414,0.3037 941639|H,0.9700430672,2.445132506,0.3072880909|C,2.1156777298,-0.77820 76815,-0.6085865263|H,3.1130296175,-1.1393982741,-0.3221844871|H,1.944 3807312,-1.1703672335,-1.620109467|C,2.1155471937,0.7794590023,-0.6073 526408|H,3.1127744398,1.1403632469,-0.3201622356|H,1.9443949454,1.1731 845677,-1.6182899494|C,-2.578783113,-0.0001640705,0.1736155166|H,-2.87 70425389,-0.0008665664,1.2257247693|H,-3.4676927502,0.0002252842,-0.48 19945387|O,-1.780572218,1.1441087704,-0.0936780694|O,-1.7805250116,-1. 1439920121,-0.095197383||Version=EM64W-G09RevD.01|State=1-A|HF=-500.49 05865|RMSD=2.949e-009|RMSF=3.843e-006|ZeroPoint=0.1934434|Thermal=0.20 29314|Dipole=0.0623875,0.0002282,-0.4248647|DipoleDeriv=0.7230911,-0.2 550437,-0.0152175,-0.537235,0.1341726,-0.0452884,-0.4151235,0.0984081, 0.0773461,0.164695,0.1541457,-0.0427765,0.0079569,0.1160912,-0.0163622 ,0.0364522,0.0083235,0.008374,0.1646688,-0.1540698,-0.0430422,-0.00786 67,0.1160344,0.0165758,0.0363478,-0.0081512,0.0083564,0.723221,0.25506 93,-0.0148527,0.5377402,0.1343677,0.0453165,-0.4145977,-0.0983928,0.07 71404,0.003634,0.0387678,0.01894,-0.0000288,0.0616154,0.0385591,0.0293 207,0.0957453,-0.0343751,0.0035935,-0.0387847,0.0188583,0.0000258,0.06 18065,-0.0383997,0.0292683,-0.0955875,-0.0345542,-0.149827,-0.2064528, -0.1194279,0.03396,-0.0099814,0.0164732,-0.1843685,0.0268686,-0.044509 8,0.0593052,0.0515146,0.1214996,0.0195184,0.0109309,-0.0630746,0.05603 52,-0.05934,-0.0462726,-0.1498105,0.206565,-0.1190995,-0.0337958,-0.00 9778,-0.0164976,-0.1842362,-0.0268688,-0.044449,0.0593335,-0.0516679,0 .1214049,-0.0195801,0.0107273,0.0632069,0.0559777,0.0594533,-0.0461071 ,0.0276123,0.0108877,0.0273037,-0.0154822,-0.1377729,0.0015945,0.03402 89,0.016662,0.0400982,0.0276315,-0.0108734,0.027306,0.0154877,-0.13772 83,-0.001835,0.0340678,-0.0169001,0.0400843,0.0994042,-0.0057229,0.060 4722,-0.0073851,-0.0027514,0.0127226,-0.0213647,0.1017549,0.1861908,-0 .2008208,0.1147152,-0.0051226,0.0145933,0.0250493,0.0148615,-0.0048194 ,-0.0056028,0.0200327,0.0311669,-0.03802,-0.063837,-0.0061209,-0.01949 65,-0.0600552,0.0401265,-0.1069398,-0.1494076,0.0993849,0.0056705,0.06 04436,0.0074534,-0.002566,-0.0129964,-0.0213337,-0.102052,0.186039,-0. 2007759,-0.1147427,-0.005326,-0.0146212,0.0250333,-0.0148722,-0.004911 5,0.0055846,0.0199932,0.0311636,0.0381065,-0.0637465,0.0060314,-0.0197 494,0.0602553,0.0401351,0.1071471,-0.1491526,1.3271399,0.000012,-0.002 8974,0.0000465,0.6170115,0.0000374,-0.2261134,0.0000753,0.4946834,-0.0 552917,-0.0000065,0.0045652,-0.0000781,0.0305909,0.0001158,0.1141234,0 .0001133,-0.1335583,-0.3090819,0.0000397,-0.0793854,0.00014,0.0166755, 0.0000751,-0.1984314,0.0000691,-0.0927806,-1.2396181,0.0273378,0.05700 82,0.0315858,-0.510095,0.0644983,0.5845892,-0.1054466,-0.1916652,-1.23 98192,-0.0274474,0.0569296,-0.0323456,-0.5101877,-0.0649106,0.584827,0 .1050765,-0.1915065|Polar=113.2401,-0.0029248,96.1873608,2.2834102,0.0 00913,95.336938|PG=C01 [X(C9H12O2)]|NImag=1||0.30003356,0.00144536,0.6 9151081,-0.24432500,-0.18418014,0.40828401,0.02872936,0.03746864,0.025 59370,0.25089530,0.00617658,-0.00988582,0.00463786,-0.05468705,0.66718 109,0.04699621,0.05547990,0.02426685,-0.21527613,-0.13427134,0.4850250 4,0.00869731,0.03080713,0.00946832,-0.00926204,-0.00182348,-0.01443558 ,0.25084137,0.00448708,-0.00442770,0.00086621,0.00184439,-0.00522293,- 0.00703277,0.05486992,0.66682421,0.02202908,0.05294586,0.01561484,-0.0 1443581,0.00708435,-0.04411992,-0.21522722,0.13446578,0.48547273,-0.05 809478,-0.05258369,-0.00311510,0.00869568,-0.00451918,0.02201907,0.028 71896,-0.00623733,0.04696090,0.30006000,0.05259051,-0.34540326,0.02198 223,-0.03083019,-0.00436202,-0.05298997,-0.03748607,-0.00980356,-0.055 49871,-0.00111881,0.69103123,-0.00304182,-0.02234423,-0.07976602,0.009 42366,-0.00089373,0.01553464,0.02552439,-0.00467851,0.02416615,-0.2443 5002,0.18455192,0.40881046,-0.05169096,-0.03705328,0.07337046,-0.00648 980,0.00160095,-0.01184085,-0.00257265,-0.00031473,-0.00626572,0.00321 106,-0.00880265,0.00117565,0.07278911,-0.04915135,-0.17073928,0.144269 14,-0.00310429,0.00173253,-0.00422249,-0.00106953,-0.00055157,-0.00164 449,-0.01000202,-0.00643302,0.02098986,0.05516831,0.17027935,0.0898368 9,0.15387599,-0.19522356,-0.00697874,0.00119457,-0.01238512,-0.0018014 1,-0.00038050,-0.00518046,-0.00293778,-0.01002632,0.00788314,-0.084878 37,-0.14756981,0.20629195,0.00321452,0.00879744,0.00118752,-0.00257402 ,0.00032285,-0.00626711,-0.00648949,-0.00158465,-0.01183868,-0.0516995 9,0.03696886,0.07343482,-0.00130231,-0.00027894,-0.00098819,0.07279464 ,0.01000642,-0.00641597,-0.02100673,0.00107216,-0.00055431,0.00165142, 0.00311287,0.00172856,0.00424000,0.04904181,-0.17034697,-0.14423824,0. 00028020,-0.00014697,0.00082603,-0.05506441,0.16988797,-0.00292182,0.0 1000417,0.00786789,-0.00180073,0.00038668,-0.00517887,-0.00697222,-0.0 0117400,-0.01237425,0.08991666,-0.15384045,-0.19561772,-0.00098793,-0. 00082537,-0.00074172,-0.08496821,0.14752262,0.20667752,0.00076387,0.00 514567,-0.00292419,-0.08473459,-0.02684783,0.08216272,0.00223918,0.007 97376,-0.01272326,0.00402970,-0.00902018,-0.00184047,-0.00091123,-0.00 060924,-0.00084928,-0.00185522,0.00033322,-0.00158778,0.23433419,0.031 06235,0.04104435,0.02923490,-0.04143601,-0.17325240,0.07643597,-0.0119 2426,-0.03513480,-0.06922838,0.02851930,-0.04488020,0.01821265,-0.0040 8275,-0.00153561,-0.00458673,-0.00581767,0.00168596,-0.00507859,-0.043 72349,0.65082345,-0.03094243,-0.03298342,-0.02884608,0.10288299,0.1333 2605,-0.28618445,0.00323463,-0.02564985,0.02371595,-0.00946617,0.02469 297,-0.01693281,0.00388881,0.00143945,0.00416010,0.00133322,0.00003264 ,0.00127872,-0.21286907,0.00517830,0.64382028,-0.00167110,-0.00262419, -0.00165766,0.00067524,0.00391891,0.00770035,0.00564557,0.00051139,0.0 0261789,-0.00090175,0.00236367,-0.00088077,0.00021122,0.00006160,0.000 34435,0.00026028,-0.00011044,0.00020009,-0.08909300,0.06766909,0.10071 262,0.08525594,0.00054859,0.00023225,-0.00031350,-0.00942115,0.0107562 3,0.01280181,-0.00065217,-0.00563051,0.00225309,0.00059315,-0.00014691 ,0.00033062,-0.00017306,-0.00001371,-0.00006688,-0.00001137,-0.0000099 8,0.00002449,0.06304384,-0.12660536,-0.10218761,-0.06677779,0.13210546 ,0.00013736,-0.00162962,-0.00140515,0.01497846,-0.01493101,-0.01427253 ,0.00293381,0.00074385,0.00306164,-0.00050896,0.00174644,-0.00051952,0 .00005644,-0.00001921,0.00014235,0.00021139,-0.00007701,0.00018728,0.0 9729947,-0.10044024,-0.21317470,-0.11006705,0.11090899,0.22297747,0.00 404113,0.00903627,-0.00181678,0.00223631,-0.00794427,-0.01275787,-0.08 475287,0.02675782,0.08223196,0.00077154,-0.00515159,-0.00292024,-0.001 85679,-0.00033143,-0.00158985,-0.00091184,0.00061046,-0.00084894,-0.07 120963,-0.02160177,0.03178853,0.00136562,0.01419702,-0.00104904,0.2343 0287,-0.02850879,-0.04481857,-0.01825969,0.01193369,-0.03526967,0.0691 4453,0.04131136,-0.17293780,-0.07626309,-0.03101183,0.04103110,-0.0291 3134,0.00581464,0.00167869,0.00507830,0.00407690,-0.00153992,0.0045777 9,0.02163489,-0.30416975,-0.02873466,-0.00455138,-0.01135942,0.0002074 9,0.04388909,0.65087694,-0.00951179,-0.02473061,-0.01699213,0.00324500 ,0.02556616,0.02385752,0.10298036,-0.13314115,-0.28650896,-0.03097864, 0.03307290,-0.02882738,0.00134161,-0.00003192,0.00128632,0.00389478,-0 .00144742,0.00416441,0.03181094,0.02846487,-0.10799233,0.00000873,-0.0 2627195,0.00354901,-0.21280613,-0.00522764,0.64381361,-0.00090178,-0.0 0236189,-0.00088348,0.00564574,-0.00051132,0.00261840,0.00067266,-0.00 393319,0.00769776,-0.00167000,0.00262511,-0.00165322,0.00026030,0.0001 1021,0.00020028,0.00021105,-0.00006211,0.00034410,0.00136898,0.0045552 1,0.00000704,-0.00222744,-0.00035188,-0.00180123,-0.08905260,-0.067799 60,0.10057865,0.08521261,-0.00059263,-0.00014459,-0.00033072,0.0006515 4,-0.00562658,-0.00226477,0.00939647,0.01075456,-0.01276419,-0.0005494 6,0.00023016,0.00031576,0.00001112,-0.00001003,-0.00002473,0.00017309, -0.00001384,0.00006679,-0.01419097,-0.01139997,0.02625087,0.00035342,0 .00126505,-0.00028620,-0.06316992,-0.12693990,0.10234410,0.06691899,0. 13246889,-0.00050993,-0.00174573,-0.00052223,0.00293514,-0.00075523,0. 00305765,0.01498703,0.01497189,-0.01427138,0.00013670,0.00163137,-0.00 140197,0.00021145,0.00007677,0.00018738,0.00005666,0.00001901,0.000142 36,-0.00106919,-0.00022928,0.00358663,-0.00180090,0.00028766,-0.000173 65,0.09717254,0.10059520,-0.21288228,-0.10993209,-0.11107418,0.2226584 8,-0.00121958,-0.00211552,-0.00119890,-0.00002133,0.00192155,0.0010194 9,-0.04266729,-0.03653910,0.00846267,-0.00129599,0.00803616,-0.0018060 5,0.00017750,0.00026607,0.00006539,0.00040353,-0.00027691,0.00029481,0 .00664701,0.00190890,0.00173004,0.00032348,0.00002883,0.00014812,0.002 91181,0.00559975,0.00021607,-0.00358868,0.00073599,-0.00191616,0.04102 565,-0.00036782,0.00017813,0.00025403,-0.00021517,0.00045392,0.0001176 8,-0.04050495,-0.32767886,-0.01799224,-0.00065147,-0.00175554,0.000166 51,-0.00003730,-0.00005884,-0.00001544,0.00028949,0.00008448,0.0005949 9,-0.00063458,0.00061744,-0.00325183,-0.00014477,-0.00064390,0.0001037 4,-0.00221811,-0.01151308,0.00224726,0.00113709,0.00085858,0.00014101, 0.04306530,0.34641936,-0.00064028,-0.00074639,-0.00040171,0.00069185,0 .00072149,-0.00074371,0.00859668,-0.01119423,-0.05136236,-0.00071361,0 .00439667,-0.00056784,0.00022337,0.00015355,0.00011613,0.00014020,0.00 004665,0.00001396,0.00470939,-0.00073241,-0.00441102,0.00012040,-0.001 75472,0.00017527,-0.00288819,-0.03097596,0.00323613,-0.00245316,0.0007 2206,0.00013756,-0.01059620,0.01822204,0.05147637,-0.00129973,-0.00803 962,-0.00182108,-0.04269052,0.03660844,0.00851315,-0.00002102,-0.00192 311,0.00101793,-0.00122057,0.00211841,-0.00119636,0.00040396,0.0002764 4,0.00029607,0.00017761,-0.00026614,0.00006523,0.00291205,-0.00559423, 0.00020642,-0.00358768,-0.00073450,-0.00191709,0.00664711,-0.00191082, 0.00172578,0.00032338,-0.00002887,0.00014807,-0.00030416,0.00020477,-0 .00031924,0.04105512,0.00065125,-0.00175402,-0.00016962,0.04057286,-0. 32769848,0.01760268,0.00021397,0.00045464,-0.00011535,0.00036831,0.000 17846,-0.00025405,-0.00028939,0.00008582,-0.00059457,0.00003700,-0.000 05868,0.00001521,0.00222596,-0.01155353,-0.00226924,-0.00113485,0.0008 5911,-0.00014057,0.00062983,0.00061066,0.00325950,0.00014497,-0.000646 21,-0.00010486,-0.00020444,0.00000573,-0.00012457,-0.04313512,0.346446 54,-0.00071498,-0.00440296,-0.00057648,0.00865180,0.01080498,-0.051317 95,0.00069241,-0.00071979,-0.00074430,-0.00064041,0.00074802,-0.000401 30,0.00014000,-0.00004679,0.00001327,0.00022350,-0.00015382,0.00011604 ,-0.00289399,0.03095442,0.00327730,-0.00245454,-0.00072202,0.00013636, 0.00471023,0.00074063,-0.00440585,0.00011989,0.00175361,0.00017756,-0. 00031957,0.00012439,0.00004876,-0.01065011,-0.01780456,0.05142530,-0.0 0291483,-0.00586780,-0.00178246,0.00273622,0.02174885,0.00096508,-0.11 745906,-0.03425016,0.06874713,-0.01771282,0.00553444,-0.00212755,0.000 76811,0.00030664,0.00052707,0.00073501,-0.00023674,0.00169414,-0.00023 793,0.00120898,-0.00373731,-0.00083065,-0.00021558,-0.00065942,-0.0033 9489,-0.00470177,0.00405886,0.00479092,-0.00084603,-0.00008012,-0.0007 5765,0.00082268,0.00066805,-0.00312908,0.00108556,0.00282894,0.5230773 7,-0.00012282,0.00050765,0.00075100,0.01095341,-0.01668448,-0.01074538 ,-0.03141449,-0.10809117,0.01825024,0.00206437,0.00067943,-0.00075781, 0.00028382,-0.00010766,0.00041204,-0.00069593,-0.00008617,-0.00035454, 0.00058904,-0.00459074,0.00483509,-0.00072084,-0.00027181,0.00036635,0 .00951628,0.01843105,-0.00193142,-0.00103933,-0.00088014,-0.00376196,- 0.02259540,-0.00830125,0.01941491,-0.00208584,0.00068876,-0.00161060,- 0.02506145,0.45855381,-0.00141141,-0.00325882,-0.00135439,-0.00358537, -0.02061611,0.00706005,0.05886776,0.02645439,-0.12065076,-0.00311687,0 .00330940,-0.00105383,0.00035950,0.00021040,0.00030391,-0.00276758,0.0 0015606,0.00029356,-0.00258608,0.00699331,-0.00382779,-0.00035488,0.00 036111,0.00005026,0.02245850,0.00360810,-0.02589913,0.00480912,-0.0032 7786,-0.00119762,-0.00041249,-0.00179996,0.00256822,0.00390945,-0.0011 4770,-0.00142785,0.03000531,0.03409059,0.55339985,-0.00044551,-0.00243 104,-0.00084524,0.00058843,-0.00048212,0.00131504,-0.02242985,0.004987 49,0.00135888,-0.00106239,0.00141529,0.00075988,0.00011932,0.00010098, 0.00016770,0.00054689,-0.00011652,0.00031554,0.00032760,0.00226721,-0. 00103736,-0.00012952,0.00000407,-0.00004183,0.00087698,-0.00359811,-0. 00233099,0.00058855,-0.00012225,0.00032150,0.00034733,-0.00047888,0.00 015693,-0.00013719,-0.00007470,-0.00011134,-0.25518156,0.07684894,-0.0 6615535,0.27867617,-0.00058299,-0.00094790,-0.00043852,-0.00112197,-0. 00324659,0.00274247,-0.01123129,0.00528499,-0.00165784,-0.00116088,0.0 0078229,0.00032917,-0.00012634,0.00005779,-0.00002191,0.00035526,-0.00 006404,0.00026794,-0.00032115,0.00097816,-0.00100192,0.00001099,0.0000 5772,-0.00010492,-0.00053206,-0.00148484,-0.00096077,0.00050048,-0.000 08408,0.00011750,0.00062646,0.00011182,-0.00026184,0.00150222,-0.00017 554,-0.00045185,0.07205758,-0.07004513,0.02083167,-0.07678654,0.083319 86,0.00026845,0.00082563,0.00012518,0.00007299,-0.00042122,-0.00115979 ,0.02262484,-0.00714840,0.00177595,0.00033843,-0.00098014,-0.00030763, -0.00008197,-0.00013065,0.00003502,0.00055133,0.00013774,0.00038501,-0 .00014626,-0.00054702,0.00100497,0.00009566,-0.00002028,0.00004415,0.0 0075537,0.00231186,0.00115948,-0.00097341,0.00018691,-0.00033264,-0.00 066059,0.00003030,0.00057200,0.00012036,-0.00001439,0.00012806,-0.0627 4946,0.02118714,-0.06744684,0.06799585,-0.02423627,0.07132457,-0.00009 784,0.00040486,-0.00037925,-0.00020140,0.00074709,-0.00002307,0.001306 76,0.01011765,0.02363807,-0.00014496,-0.00011337,0.00287464,-0.0001944 2,0.00005827,-0.00002141,-0.00042111,-0.00040318,-0.00056853,0.0001509 4,-0.00022795,-0.00018876,0.00001388,0.00003964,-0.00004071,-0.0014037 6,-0.00302854,0.00282450,-0.00074772,0.00064580,0.00091849,0.00048202, 0.00000567,-0.00103387,-0.00015051,0.00010432,0.00002002,-0.05607129,- 0.01475430,-0.04200302,-0.00548706,-0.01060905,-0.03003635,0.06210123, -0.00010171,0.00008018,-0.00039930,-0.00178933,-0.00324293,0.00051071, 0.00431552,0.00626247,0.01046903,0.00005425,-0.00011958,0.00042685,0.0 0001811,-0.00009190,0.00000773,0.00036143,0.00011206,0.00005701,0.0000 8149,-0.00101877,0.00064891,0.00011540,0.00012115,-0.00001413,-0.00233 504,0.00075829,0.00184606,-0.00048300,0.00029947,0.00030850,0.00055195 ,0.00040254,-0.00035115,0.00061362,-0.00056794,-0.00089200,-0.01519341 ,-0.08088639,-0.08077278,0.00129698,0.00373278,0.00930710,0.01736788,0 .08821084,-0.00062564,-0.00070570,-0.00009216,0.00066437,-0.00010090,0 .00066240,-0.00158459,-0.00791234,-0.01975795,-0.00209528,-0.00027672, -0.00025057,0.00003113,-0.00005258,0.00023136,0.00148973,-0.00008645,0 .00091739,-0.00027994,0.00109149,0.00049880,-0.00011280,-0.00012095,-0 .00005650,0.00182044,0.00374531,-0.00234976,0.00119006,-0.00080282,-0. 00050655,0.00032941,0.00041493,0.00061256,-0.00028450,-0.00003322,-0.0 0021828,-0.04010740,-0.08210300,-0.26234421,-0.00323096,-0.00304682,-0 .00971592,0.04203798,0.08623572,0.28677462,-0.01772065,-0.00553549,-0. 00213846,-0.11748868,0.03414958,0.06880470,0.00274258,-0.02173978,0.00 092926,-0.00291361,0.00587142,-0.00177347,0.00073506,0.00023431,0.0016 9475,0.00076843,-0.00030727,0.00052648,-0.00339775,0.00468948,0.004065 16,0.00478843,0.00084775,-0.00008073,-0.00023674,-0.00120163,-0.003737 23,-0.00083051,0.00021628,-0.00065893,-0.00312785,-0.00109029,0.002826 46,-0.00076231,-0.00082198,0.00067161,-0.07261670,-0.00426109,0.001697 82,0.00158323,0.02679142,0.00043927,-0.00086159,-0.00525762,-0.0004059 6,0.52305957,-0.00206477,0.00067950,0.00075951,0.03132597,-0.10800468, -0.01820455,-0.01094038,-0.01673957,0.01071231,0.00012284,0.00050646,- 0.00074938,0.00070065,-0.00008601,0.00035464,-0.00028393,-0.00010685,- 0.00041216,-0.00955539,0.01843190,0.00199489,0.00103413,-0.00088965,0. 00376237,-0.00058480,-0.00457409,-0.00483722,0.00072110,-0.00027046,-0 .00036703,0.00207979,0.00068493,0.00161462,0.02259985,-0.00826923,-0.0 1942818,0.00427092,-0.16116181,-0.00292814,-0.00191970,-0.01572547,-0. 00183203,0.00043563,-0.01168522,0.00237338,0.02503040,0.45866583,-0.00 312491,-0.00330821,-0.00105554,0.05892113,-0.02641516,-0.12069552,-0.0 0360620,0.02058635,0.00710878,-0.00141107,0.00326257,-0.00135113,-0.00 276622,-0.00015703,0.00029427,0.00035918,-0.00021106,0.00030324,0.0224 4898,-0.00353621,-0.02590187,0.00480926,0.00328001,-0.00118831,-0.0025 8457,-0.00699594,-0.00384579,-0.00035391,-0.00036169,0.00004908,0.0039 1398,0.00115256,-0.00142477,-0.00038005,0.00178343,0.00254103,0.001707 08,0.00279879,-0.08131707,-0.00008667,0.00792614,-0.00011388,0.0018117 4,-0.02668712,0.00275226,0.03005125,-0.03423359,0.55332051,-0.00106362 ,-0.00141678,0.00075859,-0.02243537,-0.00499522,0.00134500,0.00058746, 0.00048050,0.00131619,-0.00044538,0.00243257,-0.00084144,0.00054697,0. 00011621,0.00031581,0.00011935,-0.00010125,0.00016757,0.00087698,0.003 60173,-0.00232601,0.00058860,0.00012209,0.00032155,0.00032808,-0.00226 600,-0.00104097,-0.00012959,-0.00000407,-0.00004185,-0.00013699,0.0000 7475,-0.00011126,0.00034691,0.00047859,0.00015745,0.00158688,0.0019223 1,-0.00008151,0.00274521,0.00084719,0.00039929,0.00027019,0.00017468,0 .00069268,-0.25513175,-0.07677156,-0.06631489,0.27862399,0.00116077,0. 00078169,-0.00032728,0.01118991,0.00527202,0.00166563,0.00112192,-0.00 324006,-0.00274442,0.00058244,-0.00094693,0.00043671,-0.00035604,-0.00 006354,-0.00026871,0.00012650,0.00005759,0.00002192,0.00053119,-0.0014 8075,0.00095658,-0.00049879,-0.00008383,-0.00011699,0.00032132,0.00097 500,0.00100182,-0.00001117,0.00005752,0.00010491,-0.00150168,-0.000176 50,0.00045107,-0.00062552,0.00011115,0.00026108,-0.02678656,-0.0157198 3,-0.00796063,-0.00084721,0.00125333,0.00012405,-0.00062574,-0.0039979 9,0.00002803,-0.07198608,-0.07000501,-0.02086121,0.07670670,0.08326966 ,0.00034091,0.00098194,-0.00030721,0.02263470,0.00715613,0.00179406,0. 00007425,0.00041750,-0.00116289,0.00026918,-0.00082707,0.00012449,0.00 055082,-0.00013827,0.00038438,-0.00008180,0.00013064,0.00003516,0.0007 5771,-0.00231417,0.00115784,-0.00097377,-0.00018691,-0.00033269,-0.000 14585,0.00054602,0.00100675,0.00009551,0.00002036,0.00004428,0.0001178 5,0.00001398,0.00012869,-0.00066139,-0.00003112,0.00057205,0.00039677, 0.00180600,-0.00012318,0.00039787,-0.00012560,0.00187590,0.00033089,-0 .00060513,0.00046489,-0.06290089,-0.02121656,-0.06754289,0.06815815,0. 02428543,0.07143150,-0.00014389,0.00010914,0.00287458,0.00130503,-0.01 015767,0.02362744,-0.00020212,-0.00074683,-0.00002416,-0.00009756,-0.0 0040472,-0.00037976,-0.00042162,0.00040384,-0.00056843,-0.00019439,-0. 00005819,-0.00002159,-0.00140574,0.00302483,0.00282951,-0.00074732,-0. 00064761,0.00091798,0.00015076,0.00022853,-0.00018838,0.00001394,-0.00 003961,-0.00004076,-0.00015040,-0.00010428,0.00001976,0.00048250,-0.00 000412,-0.00103400,-0.00086182,-0.00043809,0.00180613,0.00026947,0.000 62548,0.00033174,0.00139082,0.00028858,0.00027450,-0.05606157,0.014809 35,-0.04195148,-0.00548113,0.01065474,-0.03001682,0.06208888,-0.000050 79,-0.00012002,-0.00042555,-0.00431007,0.00626266,-0.01042659,0.001789 65,-0.00324472,-0.00051760,0.00010269,0.00007850,0.00039910,-0.0003639 5,0.00011217,-0.00005852,-0.00001812,-0.00009189,-0.00000816,0.0023322 3,0.00076759,-0.00184050,0.00048075,0.00029870,-0.00030730,-0.00008037 ,-0.00101585,-0.00065133,-0.00011530,0.00012093,0.00001440,-0.00061357 ,-0.00056962,0.00089201,-0.00055258,0.00040274,0.00035015,0.00525098,- 0.01172321,0.02666680,-0.00017444,-0.00399619,0.00059783,-0.00028920,0 .00146283,0.00020713,0.01524399,-0.08113798,0.08105873,-0.00129134,0.0 0374425,-0.00929130,-0.01741964,0.08847902,-0.00209531,0.00027660,-0.0 0025147,-0.00159128,0.00795092,-0.01975749,0.00066670,0.00009427,0.000 66201,-0.00062545,0.00070603,-0.00008991,0.00148853,0.00008558,0.00091 715,0.00003124,0.00005200,0.00023127,0.00182638,-0.00373896,-0.0023573 8,0.00119020,0.00080432,-0.00050588,-0.00027959,-0.00109421,0.00049560 ,-0.00011308,0.00012118,-0.00005633,-0.00028551,0.00003245,-0.00021675 ,0.00032833,-0.00041514,0.00061239,-0.00039785,-0.00239669,0.00279151, 0.00069228,-0.00003437,0.00046507,0.00027396,-0.00020841,0.00234362,-0 .04005329,0.08238695,-0.26210824,-0.00323201,0.00306957,-0.00973203,0. 04197898,-0.08654701,0.28652425,-0.03579609,-0.01756462,0.02526142,-0. 00250910,-0.00032524,-0.00131226,-0.00250721,0.00032638,-0.00131041,-0 .03580252,0.01752952,0.02528897,-0.00082495,0.00186815,-0.00163177,-0. 00082384,-0.00186562,-0.00163411,0.00015101,-0.00218912,0.00120205,-0. 00008096,0.00009738,-0.00004957,0.00015059,0.00218756,0.00120405,-0.00 008097,-0.00009740,-0.00004965,0.00028462,0.00000056,0.00005536,0.0002 8472,-0.00000065,0.00005544,-0.00039845,0.00014165,0.00063964,0.000347 68,-0.00001344,-0.00016276,-0.00025943,-0.00005598,-0.00031311,-0.0003 9851,-0.00014276,0.00063914,0.00034762,0.00001376,-0.00016262,-0.00025 927,0.00005645,-0.00031296,0.59701038,-0.04486775,0.00776538,0.0331977 4,0.00317180,-0.00045257,0.00026890,-0.00316732,-0.00045271,-0.0002675 4,0.04482357,0.00783304,-0.03316500,0.00605443,-0.00212083,-0.00115529 ,-0.00605993,-0.00212539,0.00115585,-0.00019085,0.00000619,-0.00363294 ,-0.00027500,-0.00021657,-0.00034898,0.00019282,-0.00000014,0.00363151 ,0.00027506,-0.00021757,0.00034882,0.00042936,-0.00035872,0.00011562,- 0.00043031,-0.00035932,-0.00011652,-0.00033510,0.00044526,-0.00072786, -0.00053266,-0.00030226,0.00038183,-0.00002689,-0.00013889,0.00009346, 0.00033494,0.00044410,0.00072951,0.00053326,-0.00030162,-0.00038248,0. 00002686,-0.00013862,-0.00009371,-0.00000780,0.36736701,0.02942777,0.0 1410859,-0.01958137,-0.00105645,0.00025931,-0.00003392,-0.00106001,-0. 00025924,-0.00003492,0.02949485,-0.01407383,-0.01964869,0.00493207,-0. 00202204,-0.00236241,0.00492349,0.00202299,-0.00235860,-0.00050195,-0. 00016505,-0.00002428,-0.00014017,-0.00040138,-0.00029458,-0.00050133,0 .00016526,-0.00001818,-0.00013976,0.00040136,-0.00029333,0.00014505,-0 .00006227,0.00009802,0.00014491,0.00006199,0.00009823,-0.00014233,0.00 007272,-0.00060713,-0.00037116,-0.00013146,0.00025418,-0.00009676,0.00 012700,0.00028089,-0.00014186,-0.00007114,-0.00060631,-0.00037050,0.00 013054,0.00025369,-0.00009668,-0.00012774,0.00028040,-0.03237360,-0.00 018270,0.66390646,0.00024567,-0.00304759,0.00177597,0.00014699,-0.0000 2575,0.00018979,0.00014688,0.00002556,0.00018965,0.00024573,0.00304566 ,0.00178044,-0.00093939,0.00037199,0.00069180,-0.00093953,-0.00037301, 0.00069135,0.00009068,0.00001901,-0.00005474,-0.00004854,-0.00012913,- 0.00012990,0.00009092,-0.00001886,-0.00005465,-0.00004848,0.00012922,- 0.00012959,-0.00000234,-0.00001413,0.00000319,-0.00000230,0.00001414,0 .00000325,-0.00003832,-0.00000233,-0.00000896,-0.00004350,-0.00001398, -0.00001274,0.00003198,-0.00001596,-0.00003657,-0.00003838,0.00000234, -0.00000896,-0.00004350,0.00001398,-0.00001274,0.00003197,0.00001601,- 0.00003657,-0.06768735,-0.00003106,0.04681804,0.07956860,0.00346716,-0 .00557917,0.00222101,-0.00009082,-0.00003682,-0.00012567,0.00009084,-0 .00003706,0.00012565,-0.00346347,-0.00557467,-0.00222857,-0.00144911,0 .00076187,0.00085229,0.00144855,0.00076299,-0.00085105,-0.00003862,0.0 0004466,0.00034547,0.00000125,-0.00000912,-0.00003463,0.00003865,0.000 04521,-0.00034540,-0.00000126,-0.00000912,0.00003454,-0.00002052,0.000 03124,-0.00002891,0.00002052,0.00003122,0.00002897,-0.00000762,-0.0000 4422,-0.00003841,0.00000713,0.00002696,0.00001766,-0.00000629,0.000021 50,0.00005284,0.00000764,-0.00004428,0.00003825,-0.00000721,0.00002700 ,-0.00001760,0.00000633,0.00002161,-0.00005280,-0.00003853,-0.04936176 ,0.00017491,0.00004583,0.05902706,-0.00270865,0.00147514,0.00051280,-0 .00004650,-0.00008667,-0.00009249,-0.00004630,0.00008661,-0.00009197,- 0.00271392,-0.00148355,0.00050850,0.00028053,-0.00004223,-0.00007619,0 .00028250,0.00004331,-0.00007712,-0.00007090,0.00001736,0.00007922,0.0 0002767,0.00005223,0.00003941,-0.00007078,-0.00001743,0.00007845,0.000 02765,-0.00005230,0.00003936,0.00001913,-0.00000265,-0.00000054,0.0000 1913,0.00000268,-0.00000052,-0.00000054,-0.00000802,0.00007810,0.00005 803,0.00001199,-0.00001458,-0.00002692,0.00000328,-0.00000927,-0.00000 052,0.00000785,0.00007821,0.00005803,-0.00001192,-0.00001462,-0.000026 92,-0.00000323,-0.00000935,0.05779386,0.00017318,-0.30890735,-0.069854 20,-0.00017530,0.32249042,0.00113394,-0.00090555,-0.00133250,0.0002036 5,0.00032299,0.00091692,0.00020355,-0.00032397,0.00091579,0.00113614,0 .00090731,-0.00133160,-0.00036643,-0.00009785,-0.00008439,-0.00036660, 0.00009802,-0.00008440,0.00022226,0.00023141,-0.00018329,-0.00001857,- 0.00003569,-0.00003214,0.00022235,-0.00023105,-0.00018333,-0.00001856, 0.00003572,-0.00003208,0.00002573,0.00001365,0.00000934,0.00002587,-0. 00001359,0.00000937,-0.00020197,0.00006182,-0.00028263,-0.00022571,-0. 00007658,0.00007414,0.00001819,0.00000977,0.00004235,-0.00020206,-0.00 006148,-0.00028290,-0.00022576,0.00007643,0.00007425,0.00001821,-0.000 00986,0.00004232,-0.19043750,0.00006391,-0.10748913,0.00871393,-0.0000 0209,0.00342387,0.21943652,0.00482259,-0.00239362,-0.00713837,-0.00092 419,0.00011649,0.00008321,0.00092265,0.00011683,-0.00008435,-0.0048185 0,-0.00240299,0.00713641,-0.00086991,-0.00018483,-0.00059976,0.0008696 0,-0.00018542,0.00059889,0.00012987,0.00011088,0.00081750,0.00004193,0 .00002456,0.00000634,-0.00013004,0.00011309,-0.00081637,-0.00004192,0. 00002464,-0.00000629,-0.00011147,0.00005228,-0.00004612,0.00011176,0.0 0005245,0.00004630,0.00017406,-0.00012104,0.00019666,0.00015099,0.0000 7998,-0.00009334,0.00002173,0.00002391,-0.00001856,-0.00017397,-0.0001 2072,-0.00019681,-0.00015097,0.00007976,0.00009338,-0.00002171,0.00002 388,0.00001845,0.00006560,-0.04503257,0.00007058,0.00001639,0.00647866 ,0.00001646,-0.00007648,0.06204905,-0.00229715,0.00092444,-0.00028106, 0.00054663,0.00015317,0.00061298,0.00054771,-0.00015372,0.00061257,-0. 00230336,-0.00092711,-0.00027275,0.00004651,0.00007913,0.00030539,0.00 004762,-0.00007981,0.00030605,-0.00008447,0.00055642,-0.00044831,0.000 02519,0.00005998,0.00002040,-0.00008434,-0.00055577,-0.00045007,0.0000 2512,-0.00005995,0.00002025,-0.00004766,0.00003952,-0.00000856,-0.0000 4752,-0.00003947,-0.00000859,-0.00004511,0.00001973,-0.00009239,-0.000 04835,-0.00001587,0.00002750,0.00002130,0.00000662,0.00004304,-0.00004 532,-0.00001976,-0.00009262,-0.00004853,0.00001591,0.00002762,0.000021 25,-0.00000666,0.00004305,-0.11280328,0.00007121,-0.16106409,-0.024526 85,0.00001556,-0.01833390,0.12221396,-0.00005378,0.15192484,-0.1423241 4,0.07037399,0.09247930,-0.01335849,0.00412141,-0.00338993,-0.00009590 ,-0.00067413,-0.00289634,-0.03147015,0.02198923,0.03147738,-0.01634635 ,0.00596922,0.00719117,0.00469190,0.00066633,0.00099815,-0.00237024,-0 .00709874,0.00803586,0.00020563,0.00007924,-0.00043579,0.00109528,0.00 506677,-0.00110111,0.00000278,0.00045195,-0.00019031,-0.00003699,0.000 32875,0.00000769,0.00068290,-0.00051895,0.00052774,0.00054029,-0.00080 787,0.00024377,-0.00002516,0.00020166,-0.00028223,0.00017795,0.0001919 8,0.00008350,-0.00242793,-0.00161572,-0.00203502,-0.00184997,0.0009403 4,0.00103953,0.00009750,0.00020871,0.00042070,-0.13033996,-0.05250319, 0.01426039,-0.00973965,-0.02032360,0.00677355,-0.01964418,-0.03574329, 0.00941983,0.33986987,0.03260432,-0.10777373,-0.01914112,-0.00432927,0 .00165969,-0.00282523,-0.00206929,0.00010944,-0.00459705,0.02256026,-0 .04231441,-0.01399450,-0.01609086,0.01139070,0.00543964,-0.00007702,-0 .00395776,0.00266522,-0.00090072,-0.00240344,0.00253178,0.00046707,0.0 0011668,0.00066337,-0.00201445,0.00351003,0.00149422,0.00019089,0.0000 4410,0.00005768,0.00014561,0.00031077,0.00006718,0.00141652,0.00084454 ,0.00060321,0.00054435,-0.00021683,0.00038635,0.00038519,0.00019238,-0 .00014445,-0.00004643,0.00000946,0.00011624,-0.00049671,-0.00037475,0. 00073467,-0.00010035,0.00019477,-0.00045975,-0.00018176,0.00025357,-0. 00090063,-0.03524853,-0.14112081,-0.00246467,-0.00704573,-0.00331434,0 .00505529,-0.01778075,-0.00944940,-0.00138434,0.01837482,0.35293612,0. 07800994,-0.04030627,-0.09843850,-0.00278309,0.00065849,-0.00266186,-0 .00368991,0.00141220,-0.00327002,0.03785199,-0.02948396,-0.01163744,0. 01843964,-0.01087048,-0.00806806,0.00028579,-0.00047788,0.00148991,-0. 00220249,-0.00521141,0.00092578,0.00023587,0.00069503,0.00125230,0.001 60959,0.00132681,0.00659581,0.00035425,-0.00018683,0.00028718,0.000224 31,0.00004615,-0.00004471,0.00055815,0.00057843,-0.00000033,0.00050575 ,-0.00037270,0.00015642,0.00035762,0.00013218,0.00007677,-0.00005188,- 0.00003833,0.00001339,-0.00027533,-0.00003925,0.00063993,0.00036165,-0 .00013018,-0.00016273,-0.00028108,-0.00001315,-0.00029456,0.01996040,0 .00287093,-0.07466822,0.02135503,0.02753620,0.00188378,-0.00821288,-0. 00556647,0.01354903,-0.15421990,0.04181406,0.16605265,-0.03147487,-0.0 2204145,0.03145023,-0.00009262,0.00067993,-0.00289053,-0.01334277,-0.0 0411496,-0.00339156,-0.14233677,-0.07050059,0.09240295,0.00469429,-0.0 0066757,0.00099835,-0.01634527,-0.00597968,0.00718213,0.00110089,-0.00 506153,-0.00111171,0.00000262,-0.00045168,-0.00019112,-0.00237223,0.00 708518,0.00804389,0.00020542,-0.00007837,-0.00043602,0.00068055,0.0005 1906,0.00052715,-0.00003706,-0.00032896,0.00000728,-0.00242778,0.00161 815,-0.00203085,-0.00184943,-0.00094246,0.00103805,0.00009710,-0.00020 957,0.00042061,0.00053930,0.00080753,0.00024511,-0.00002518,-0.0002012 0,-0.00028252,0.00017774,-0.00019222,0.00008327,-0.13037052,0.05252186 ,0.01433512,-0.00974211,0.02031523,0.00680221,-0.01965302,0.03573528,0 .00946681,0.02266501,0.00969285,-0.00839341,0.33990673,-0.02261157,-0. 04237631,0.01395693,0.00207516,0.00010564,0.00460385,0.00433092,0.0016 5730,0.00282896,-0.03271632,-0.10786062,0.01913979,0.00007713,-0.00395 509,-0.00267206,0.01606502,0.01138456,-0.00541526,0.00201186,0.0035147 3,-0.00149853,-0.00019156,0.00004385,-0.00005810,0.00090427,-0.0024070 4,-0.00253520,-0.00046714,0.00011860,-0.00066470,-0.00141711,0.0008451 0,-0.00060158,-0.00014589,0.00031112,-0.00006668,0.00049720,-0.0003740 8,-0.00073657,0.00009988,0.00019398,0.00046015,0.00018240,0.00025212,0 .00090154,-0.00054529,-0.00021698,-0.00038698,-0.00038582,0.00019233,0 .00014458,0.00004658,0.00000963,-0.00011638,0.03526267,-0.14116063,0.0 0236628,0.00701739,-0.00326942,-0.00506210,0.01779391,-0.00945589,0.00 135455,-0.00967888,-0.06064679,0.01562641,-0.01820482,0.35309389,0.037 82449,0.02944386,-0.01157652,-0.00368832,-0.00140881,-0.00326756,-0.00 277545,-0.00065456,-0.00266047,0.07798885,0.04030734,-0.09838088,0.000 28455,0.00046945,0.00148540,0.01845862,0.01089731,-0.00806148,0.001613 74,-0.00133122,0.00659543,0.00035426,0.00018685,0.00028762,-0.00220365 ,0.00520844,0.00092878,0.00023552,-0.00069676,0.00125023,0.00055682,-0 .00057715,-0.00000169,0.00022436,-0.00004547,-0.00004490,-0.00027463,0 .00003752,0.00064031,0.00036212,0.00013091,-0.00016254,-0.00028107,0.0 0001384,-0.00029404,0.00050521,0.00037250,0.00015662,0.00035701,-0.000 13193,0.00007696,-0.00005179,0.00003848,0.00001305,0.02001578,-0.00296 553,-0.07466852,0.02136798,-0.02754501,0.00183964,-0.00819103,0.005536 03,0.01355965,-0.00840793,-0.01571716,0.00632346,-0.15427545,-0.041568 92,0.16596143||0.00001003,-0.00000584,0.00000207,-0.00000324,-0.000001 93,-0.00000073,-0.00000231,0.00000308,-0.00000320,-0.00000031,0.000000 03,0.00000385,-0.00000088,0.00000118,0.00000042,0.00000051,0.00000047, -0.00000150,-0.00000013,-0.00000013,0.00000100,-0.00000091,0.00000012, 0.00000012,0.00000383,-0.00000091,0.00000215,-0.00000164,-0.00000017,- 0.00000019,0.00000009,0.00000007,0.00000072,-0.00000089,-0.00000022,-0 .00000172,0.00000189,-0.00000270,0.00000207,0.00000028,-0.00000057,0.0 0000151,0.00000113,-0.00000043,0.00000117,-0.00000046,0.00000212,0.000 00232,-0.00000012,0.00000035,0.00000110,0.00000104,0.00000100,0.000001 36,0.00000054,-0.00001607,-0.00000334,0.00000049,0.00000002,-0.0000029 9,-0.00000155,-0.00000402,-0.00000205,0.00000390,0.00001214,-0.0000025 2,-0.00001130,0.00001243,-0.00000163|||@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 10 minutes 7.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 10:31:15 2018.