Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7156. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 31-Jan-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\endo_TS_03_ex2_B3 LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 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; -------------------- endo_TS_03_ex2_B3LYP -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4448 1.30546 0.01966 C -1.44531 2.71342 0.01921 C -1.83583 3.36563 -1.14247 C -2.92596 2.77955 -2.0076 C -2.92535 1.23698 -2.00714 C -1.83454 0.65228 -1.14184 H -0.98291 0.76046 0.83761 H -0.98369 3.25924 0.83678 H -1.68159 4.43897 -1.24508 H -3.8997 3.14486 -1.61598 H -3.89871 0.87112 -1.61512 H -1.67993 -0.42113 -1.24344 H -2.86278 0.85095 -3.04136 H -2.86352 3.16502 -3.04203 C 1.61028 2.00055 -1.14426 C -0.17122 2.69933 -2.42863 C -0.17118 1.29998 -2.42781 H 1.44394 2.00111 -0.05908 H -0.49894 3.41375 -3.15936 H -0.49804 0.58498 -3.15844 H 2.65584 2.00058 -1.47675 O 0.95572 0.83593 -1.71568 O 0.95531 3.16443 -1.71685 Add virtual bond connecting atoms C16 and C3 Dist= 4.17D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3883 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.2066 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5426 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1113 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1057 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5101 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1057 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.2 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0972 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.453 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3993 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4114 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0733 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4115 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0401 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1482 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8895 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0444 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.145 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.8897 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0079 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.1284 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 97.6817 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.513 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 95.3629 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 97.8062 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.809 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.6424 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 111.0945 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.206 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.4193 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3411 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8077 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.2067 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.4184 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.6425 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 111.0949 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3423 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.9985 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.1202 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 97.947 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.508 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 95.5782 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 97.3705 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.3555 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.7156 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.7111 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.0674 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.0664 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4973 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 107.5559 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 88.0226 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 102.044 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.7671 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 109.2212 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 111.5764 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 107.1415 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 88.3687 calculate D2E/DX2 analytically ! ! A45 A(6,17,22) 102.2352 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 131.7429 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 109.213 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 111.5657 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.1303 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 107.1304 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0163 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.101 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.126 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0087 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -35.4521 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 169.0701 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 65.7296 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 155.5226 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.0448 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -103.2956 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 35.4236 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -169.0369 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -65.3429 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -155.5439 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.0044 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 103.6896 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -33.7099 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 86.8363 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -158.3136 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 169.6698 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -69.784 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 45.0661 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 68.3689 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -171.0849 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) -56.2349 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 57.289 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -169.2281 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) -57.5818 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -64.0117 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 69.4712 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -178.8824 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) 179.275 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -47.242 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) 64.4043 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0111 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 119.6361 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -124.9821 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -119.6586 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0113 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 115.3705 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 124.961 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -115.3918 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.01 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 33.7335 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -169.7058 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) -68.787 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -86.8129 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 69.7479 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) 170.6667 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 158.3353 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -45.104 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) 55.8148 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) -57.3416 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) 169.1677 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,22) 57.4466 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) 64.0484 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) -69.4423 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,22) 178.8367 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) -179.2769 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) 47.2325 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,22) -64.4886 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 108.2232 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -124.652 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -8.7507 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -108.2353 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 124.6435 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 8.7415 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) 0.0006 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) 103.6095 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,22) -110.0191 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) -103.5332 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0756 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 146.447 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,6) 110.0043 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -146.3868 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0154 calculate D2E/DX2 analytically ! ! D77 D(3,16,23,15) 108.1254 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -5.5167 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -159.2133 calculate D2E/DX2 analytically ! ! D80 D(6,17,22,15) -107.721 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 5.5414 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 159.1614 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 -1.444795 1.305462 0.019660 2 6 0 -1.445314 2.713425 0.019212 3 6 0 -1.835831 3.365630 -1.142471 4 6 0 -2.925960 2.779546 -2.007597 5 6 0 -2.925350 1.236980 -2.007138 6 6 0 -1.834540 0.652283 -1.141835 7 1 0 -0.982910 0.760459 0.837611 8 1 0 -0.983686 3.259244 0.836783 9 1 0 -1.681591 4.438966 -1.245084 10 1 0 -3.899697 3.144856 -1.615982 11 1 0 -3.898710 0.871124 -1.615117 12 1 0 -1.679929 -0.421129 -1.243442 13 1 0 -2.862784 0.850954 -3.041357 14 1 0 -2.863519 3.165023 -3.042029 15 6 0 1.610284 2.000555 -1.144260 16 6 0 -0.171223 2.699326 -2.428635 17 6 0 -0.171183 1.299984 -2.427808 18 1 0 1.443941 2.001114 -0.059077 19 1 0 -0.498943 3.413751 -3.159363 20 1 0 -0.498039 0.584977 -3.158439 21 1 0 2.655843 2.000577 -1.476749 22 8 0 0.955723 0.835933 -1.715678 23 8 0 0.955309 3.164434 -1.716849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407963 0.000000 3 C 2.397447 1.388302 0.000000 4 C 2.911451 2.510904 1.510072 0.000000 5 C 2.510905 2.911441 2.542804 1.542566 0.000000 6 C 1.388386 2.397464 2.713347 2.542831 1.510128 7 H 1.086006 2.167411 3.381585 3.993415 3.477462 8 H 2.167389 1.086021 2.157525 3.477504 3.993432 9 H 3.387403 2.152153 1.089206 2.209877 3.518576 10 H 3.476383 2.980602 2.128966 1.111295 2.177693 11 H 2.980410 3.476242 3.271303 2.177695 1.111288 12 H 2.152169 3.387443 3.791312 3.518643 2.209894 13 H 3.403982 3.852934 3.314211 2.189091 1.105685 14 H 3.852880 3.403886 2.169034 1.105686 2.189103 15 C 3.342360 3.346421 3.706635 4.682915 4.679699 16 C 3.091762 2.759613 2.206604 2.787882 3.146638 17 C 2.759025 3.099860 2.947887 3.155072 2.786821 18 H 2.972361 2.976796 3.713833 4.847549 4.844538 19 H 3.930102 3.389604 2.420215 2.760289 3.457370 20 H 3.393488 3.940189 3.685899 3.469204 2.764497 21 H 4.420142 4.423296 4.706405 5.660841 5.658102 22 O 2.999057 3.507107 3.810605 4.350898 3.912610 23 O 3.497390 2.996716 2.856721 3.911128 4.342679 6 7 8 9 10 6 C 0.000000 7 H 2.157587 0.000000 8 H 3.381587 2.498785 0.000000 9 H 3.791177 4.284529 2.492586 0.000000 10 H 3.271484 4.495900 3.812120 2.594664 0.000000 11 H 2.129010 3.811825 4.495809 4.216875 2.273732 12 H 1.089239 2.492542 4.284534 4.860096 4.216919 13 H 2.169087 4.311439 4.936683 4.182779 2.892900 14 H 3.314121 4.936621 4.311361 2.499779 1.762862 15 C 3.699278 3.491462 3.498216 4.097860 5.647286 16 C 2.934768 3.884122 3.411240 2.590049 3.841930 17 C 2.200000 3.407778 3.893124 3.678774 4.238447 18 H 3.706771 2.869300 2.877296 4.137474 5.682127 19 H 3.671504 4.821823 4.028403 2.472688 3.744257 20 H 2.420218 4.029182 4.832117 4.462618 4.528072 21 H 4.700384 4.487168 4.492532 4.981240 6.656115 22 O 2.854574 3.206755 4.018557 4.489848 5.377376 23 O 3.798000 4.007624 3.207760 2.966520 4.856094 11 12 13 14 15 11 H 0.000000 12 H 2.594427 0.000000 13 H 1.762870 2.499968 0.000000 14 H 2.893038 4.182856 2.314069 0.000000 15 C 5.643256 4.086550 4.992885 4.997242 0.000000 16 C 4.230638 3.663074 3.322109 2.800283 2.304705 17 C 3.839121 2.577066 2.796925 3.332314 2.304760 18 H 5.678209 4.126566 5.363278 5.367206 1.097858 19 H 4.517528 4.446547 3.488495 2.380516 3.241389 20 H 3.745436 2.465020 2.382535 3.502240 3.241266 21 H 6.652592 4.971721 5.850203 5.854007 1.097152 22 O 4.855602 2.958019 4.042110 4.665885 1.453036 23 O 5.369462 4.474914 4.656646 4.042221 1.453088 16 17 18 19 20 16 C 0.000000 17 C 1.399342 0.000000 18 H 2.951450 2.951456 0.000000 19 H 1.073204 2.260666 3.922004 0.000000 20 H 2.260508 1.073262 3.922088 2.828774 0.000000 21 H 3.063762 3.063890 1.865074 3.844597 3.844343 22 O 2.291408 1.411520 2.083346 3.293239 2.063483 23 O 1.411396 2.291423 2.083335 2.063457 3.293023 21 22 23 21 H 0.000000 22 O 2.074582 0.000000 23 O 2.074615 2.328501 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 0.652494 0.692303 1.461796 2 6 0 0.658897 -0.715611 1.451928 3 6 0 1.026922 -1.358449 0.277748 4 6 0 2.095621 -0.761962 -0.606788 5 6 0 2.088564 0.780550 -0.596008 6 6 0 1.014287 1.354804 0.296544 7 1 0 0.206131 1.229898 2.293158 8 1 0 0.217349 -1.268800 2.275615 9 1 0 0.874993 -2.431743 0.171321 10 1 0 3.079121 -1.125626 -0.238749 11 1 0 3.068635 1.148025 -0.222668 12 1 0 0.853022 2.428182 0.205476 13 1 0 2.002027 1.173110 -1.626031 14 1 0 2.012434 -1.140880 -1.642183 15 6 0 -2.424110 -0.008325 0.359523 16 6 0 -0.667891 -0.690896 -0.967676 17 6 0 -0.673771 0.708397 -0.957497 18 1 0 -2.234333 -0.015315 1.440832 19 1 0 -0.353065 -1.399064 -1.710071 20 1 0 -0.365790 1.429612 -1.690224 21 1 0 -3.476607 -0.010682 0.049705 22 8 0 -1.786942 1.162861 -0.218105 23 8 0 -1.776807 -1.165558 -0.234846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9394939 1.0522249 0.9729988 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.233034077153 1.308262269384 2.762394878253 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 1.233034077153 1.308262269384 2.762394878253 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 1.233034077153 1.308262269384 2.762394878253 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.233034077153 1.308262269384 2.762394878253 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.245134011067 -1.352309658111 2.743747126606 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 1.245134011067 -1.352309658111 2.743747126606 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 1.245134011067 -1.352309658111 2.743747126606 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.245134011067 -1.352309658111 2.743747126606 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.940601608821 -2.567097082617 0.524868250487 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 1.940601608821 -2.567097082617 0.524868250487 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 1.940601608821 -2.567097082617 0.524868250487 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.940601608821 -2.567097082617 0.524868250487 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.960149396685 -1.439899630851 -1.146663551762 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 3.960149396685 -1.439899630851 -1.146663551762 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 3.960149396685 -1.439899630851 -1.146663551762 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.960149396685 -1.439899630851 -1.146663551762 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.946813209683 1.475026313464 -1.126291496149 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 C5 Shell 18 SP 3 bf 62 - 65 3.946813209683 1.475026313464 -1.126291496149 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 C5 Shell 19 SP 1 bf 66 - 69 3.946813209683 1.475026313464 -1.126291496149 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.946813209683 1.475026313464 -1.126291496149 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.916724582011 2.560207750381 0.560387479439 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 C6 Shell 22 SP 3 bf 77 - 80 1.916724582011 2.560207750381 0.560387479439 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 C6 Shell 23 SP 1 bf 81 - 84 1.916724582011 2.560207750381 0.560387479439 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.916724582011 2.560207750381 0.560387479439 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.389531525353 2.324170626484 4.333439996743 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.389531525353 2.324170626484 4.333439996743 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.410730435169 -2.397685216438 4.300288609968 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.410730435169 -2.397685216438 4.300288609968 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.653497422570 -4.595329066474 0.323749130724 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.653497422570 -4.595329066474 0.323749130724 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.818695741031 -2.127124569879 -0.451169526947 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 5.818695741031 -2.127124569879 -0.451169526947 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 5.798879993773 2.169453773038 -0.420781662725 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 5.798879993773 2.169453773038 -0.420781662725 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.611978709645 4.588599870686 0.388293869050 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 1.611978709645 4.588599870686 0.388293869050 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.783282864448 2.216855697651 -3.072753644960 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.783282864448 2.216855697651 -3.072753644960 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.802949491542 -2.155950623837 -3.103275986371 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.802949491542 -2.155950623837 -3.103275986371 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.580903769774 -0.015731265936 0.679400299134 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 C15 Shell 42 SP 3 bf 108 - 111 -4.580903769774 -0.015731265936 0.679400299134 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 C15 Shell 43 SP 1 bf 112 - 115 -4.580903769774 -0.015731265936 0.679400299134 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.580903769774 -0.015731265936 0.679400299134 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.262130572085 -1.305604311057 -1.828642804923 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 -1.262130572085 -1.305604311057 -1.828642804923 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 -1.262130572085 -1.305604311057 -1.828642804923 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.262130572085 -1.305604311057 -1.828642804923 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.273241859025 1.338675992758 -1.809407451908 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 C17 Shell 50 SP 3 bf 138 - 141 -1.273241859025 1.338675992758 -1.809407451908 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 C17 Shell 51 SP 1 bf 142 - 145 -1.273241859025 1.338675992758 -1.809407451908 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.273241859025 1.338675992758 -1.809407451908 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.222277049606 -0.028941892105 2.722777372646 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.222277049606 -0.028941892105 2.722777372646 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.667196213645 -2.643847891530 -3.231565286611 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.667196213645 -2.643847891530 -3.231565286611 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.691243409483 2.701575157575 -3.194060106037 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 -0.691243409483 2.701575157575 -3.194060106037 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.569834395487 -0.020186288499 0.093927955375 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 -6.569834395487 -0.020186288499 0.093927955375 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.376831921730 2.197488966276 -0.412159582544 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 -3.376831921730 2.197488966276 -0.412159582544 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 -3.376831921730 2.197488966276 -0.412159582544 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.376831921730 2.197488966276 -0.412159582544 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.357677981086 -2.202585446421 -0.443793804446 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 -3.357677981086 -2.202585446421 -0.443793804446 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 -3.357677981086 -2.202585446421 -0.443793804446 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.357677981086 -2.202585446421 -0.443793804446 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 654.2776791464 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= 1.02D-03 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=164757679. 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) = -500.485227522 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0096 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= 1.24D-01 1.22D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 3.93D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-04 1.98D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.09D-07 7.55D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.75D-10 3.03D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.41D-13 7.03D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.45D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 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 -- -19.16489 -19.16488 -10.28699 -10.24252 -10.24195 Alpha occ. eigenvalues -- -10.18679 -10.18668 -10.18650 -10.18639 -10.16941 Alpha occ. eigenvalues -- -10.16886 -1.08238 -0.99362 -0.83488 -0.75764 Alpha occ. eigenvalues -- -0.73764 -0.73179 -0.63815 -0.60791 -0.60445 Alpha occ. eigenvalues -- -0.58790 -0.52714 -0.50063 -0.49188 -0.47285 Alpha occ. eigenvalues -- -0.45518 -0.44297 -0.42537 -0.41043 -0.39845 Alpha occ. eigenvalues -- -0.39205 -0.38399 -0.35898 -0.35403 -0.34291 Alpha occ. eigenvalues -- -0.33175 -0.32302 -0.31929 -0.27567 -0.19644 Alpha occ. eigenvalues -- -0.18610 Alpha virt. eigenvalues -- 0.00043 0.01780 0.07882 0.10215 0.10578 Alpha virt. eigenvalues -- 0.11351 0.12918 0.13555 0.13729 0.14487 Alpha virt. eigenvalues -- 0.16588 0.17116 0.17658 0.18524 0.19359 Alpha virt. eigenvalues -- 0.20087 0.20279 0.24190 0.24374 0.24685 Alpha virt. eigenvalues -- 0.30904 0.31352 0.32702 0.36142 0.43488 Alpha virt. eigenvalues -- 0.46853 0.47732 0.49644 0.50270 0.52299 Alpha virt. eigenvalues -- 0.53458 0.53806 0.56816 0.57155 0.57378 Alpha virt. eigenvalues -- 0.58139 0.60404 0.63683 0.65204 0.65623 Alpha virt. eigenvalues -- 0.68629 0.70005 0.72793 0.74212 0.76644 Alpha virt. eigenvalues -- 0.77739 0.80266 0.81514 0.83441 0.83671 Alpha virt. eigenvalues -- 0.84660 0.84796 0.86283 0.86539 0.87505 Alpha virt. eigenvalues -- 0.88414 0.89135 0.89298 0.90440 0.93648 Alpha virt. eigenvalues -- 0.94486 0.95485 0.96346 0.98277 1.02940 Alpha virt. eigenvalues -- 1.06021 1.07723 1.12122 1.13405 1.14130 Alpha virt. eigenvalues -- 1.19081 1.21700 1.22006 1.23909 1.28202 Alpha virt. eigenvalues -- 1.33729 1.37545 1.42229 1.43453 1.46225 Alpha virt. eigenvalues -- 1.46872 1.47200 1.53521 1.56176 1.62882 Alpha virt. eigenvalues -- 1.64556 1.64955 1.71460 1.72714 1.74022 Alpha virt. eigenvalues -- 1.76629 1.78313 1.85433 1.86805 1.88729 Alpha virt. eigenvalues -- 1.90084 1.93620 1.96264 1.98262 1.98455 Alpha virt. eigenvalues -- 2.00532 2.02010 2.02698 2.06541 2.08437 Alpha virt. eigenvalues -- 2.11812 2.14654 2.15144 2.19100 2.24341 Alpha virt. eigenvalues -- 2.24843 2.28568 2.29224 2.31823 2.31893 Alpha virt. eigenvalues -- 2.36279 2.40615 2.40834 2.44684 2.45728 Alpha virt. eigenvalues -- 2.45897 2.50798 2.54196 2.58812 2.63217 Alpha virt. eigenvalues -- 2.65257 2.68389 2.69499 2.70043 2.73411 Alpha virt. eigenvalues -- 2.75473 2.83884 2.84260 2.86766 2.93898 Alpha virt. eigenvalues -- 3.11917 3.13328 4.00808 4.10377 4.14240 Alpha virt. eigenvalues -- 4.24228 4.28598 4.38124 4.40258 4.46008 Alpha virt. eigenvalues -- 4.51338 4.63110 4.88855 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16489 -19.16488 -10.28699 -10.24252 -10.24195 1 1 C 1S 0.00002 -0.00001 -0.00005 -0.00016 0.00013 2 2S 0.00005 -0.00005 -0.00012 -0.00028 0.00038 3 2PX -0.00005 0.00001 0.00008 0.00005 -0.00001 4 2PY 0.00002 0.00001 0.00002 0.00004 0.00004 5 2PZ -0.00003 0.00000 -0.00002 0.00018 -0.00013 6 3S -0.00063 0.00060 0.00122 0.00010 -0.00110 7 3PX 0.00004 -0.00003 -0.00004 -0.00011 0.00030 8 3PY 0.00021 -0.00015 0.00023 -0.00054 0.00140 9 3PZ 0.00023 -0.00018 -0.00034 -0.00007 -0.00017 10 4XX 0.00007 -0.00003 -0.00010 -0.00016 0.00015 11 4YY 0.00005 -0.00001 -0.00005 -0.00014 0.00012 12 4ZZ 0.00003 -0.00001 -0.00003 -0.00014 0.00010 13 4XY -0.00001 0.00001 -0.00002 0.00007 -0.00007 14 4XZ 0.00002 0.00000 -0.00002 0.00005 -0.00002 15 4YZ -0.00001 0.00001 -0.00001 -0.00004 -0.00003 16 2 C 1S -0.00002 0.00002 -0.00005 -0.00010 -0.00018 17 2S -0.00006 0.00004 -0.00011 -0.00013 -0.00045 18 2PX 0.00002 -0.00005 0.00007 0.00004 0.00002 19 2PY 0.00000 -0.00002 -0.00002 -0.00005 0.00002 20 2PZ 0.00000 -0.00003 -0.00002 0.00012 0.00019 21 3S 0.00070 -0.00051 0.00116 -0.00029 0.00107 22 3PX -0.00004 0.00004 -0.00005 0.00000 -0.00034 23 3PY 0.00019 -0.00018 -0.00023 0.00002 0.00149 24 3PZ -0.00022 0.00020 -0.00032 -0.00013 0.00016 25 4XX -0.00004 0.00006 -0.00010 -0.00009 -0.00019 26 4YY -0.00002 0.00005 -0.00005 -0.00009 -0.00016 27 4ZZ -0.00002 0.00003 -0.00003 -0.00009 -0.00014 28 4XY -0.00001 0.00001 0.00002 -0.00004 -0.00009 29 4XZ 0.00000 0.00002 -0.00002 0.00004 0.00004 30 4YZ -0.00001 0.00001 0.00001 0.00005 -0.00001 31 3 C 1S 0.00000 -0.00001 0.00005 -0.00005 -0.00023 32 2S 0.00004 -0.00011 0.00015 -0.00029 -0.00106 33 2PX 0.00000 -0.00006 -0.00002 0.00006 0.00002 34 2PY -0.00001 0.00000 0.00004 -0.00004 -0.00012 35 2PZ 0.00000 0.00002 0.00000 -0.00001 -0.00011 36 3S -0.00042 0.00085 -0.00110 0.00115 0.00454 37 3PX 0.00005 0.00023 0.00025 -0.00079 -0.00158 38 3PY -0.00021 0.00031 -0.00055 0.00008 0.00123 39 3PZ -0.00005 -0.00033 -0.00039 -0.00012 0.00015 40 4XX -0.00001 0.00004 0.00004 -0.00002 -0.00010 41 4YY -0.00001 0.00000 0.00004 -0.00015 -0.00030 42 4ZZ 0.00001 0.00001 0.00004 -0.00008 -0.00021 43 4XY 0.00000 0.00002 0.00003 -0.00007 -0.00018 44 4XZ 0.00001 0.00000 0.00003 0.00008 0.00014 45 4YZ 0.00000 -0.00002 -0.00001 0.00000 -0.00003 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00006 -0.00005 47 2S -0.00004 0.00013 -0.00005 -0.00009 -0.00010 48 2PX 0.00001 -0.00001 0.00002 0.00011 0.00016 49 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00000 50 2PZ 0.00001 -0.00002 0.00002 0.00006 0.00001 51 3S 0.00039 -0.00090 0.00012 0.00030 -0.00040 52 3PX -0.00022 0.00045 -0.00021 -0.00026 -0.00037 53 3PY 0.00015 -0.00001 0.00015 -0.00001 -0.00022 54 3PZ 0.00003 -0.00013 0.00008 -0.00022 -0.00056 55 4XX -0.00001 0.00001 0.00000 -0.00004 -0.00004 56 4YY 0.00000 0.00003 -0.00003 -0.00004 -0.00005 57 4ZZ 0.00000 0.00003 -0.00001 -0.00002 -0.00003 58 4XY -0.00001 -0.00001 -0.00001 0.00004 0.00000 59 4XZ -0.00001 0.00003 -0.00002 0.00002 0.00001 60 4YZ 0.00000 0.00001 0.00001 -0.00002 -0.00006 61 5 C 1S 0.00003 0.00000 -0.00002 -0.00008 0.00003 62 2S 0.00014 -0.00001 -0.00005 -0.00012 0.00006 63 2PX -0.00001 0.00001 0.00001 0.00016 -0.00011 64 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 65 2PZ -0.00002 0.00000 0.00002 0.00006 0.00001 66 3S -0.00097 0.00016 0.00015 0.00015 0.00047 67 3PX 0.00049 -0.00010 -0.00022 -0.00038 0.00026 68 3PY 0.00005 -0.00014 -0.00016 0.00008 -0.00021 69 3PZ -0.00013 0.00000 0.00009 -0.00039 0.00042 70 4XX 0.00001 0.00000 0.00000 -0.00006 0.00002 71 4YY 0.00003 0.00001 -0.00003 -0.00006 0.00004 72 4ZZ 0.00003 0.00000 -0.00001 -0.00003 0.00002 73 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00002 74 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00000 75 4YZ -0.00001 0.00000 -0.00001 0.00004 -0.00005 76 6 C 1S -0.00001 0.00000 0.00005 -0.00013 0.00019 77 2S -0.00011 0.00001 0.00016 -0.00065 0.00090 78 2PX -0.00006 -0.00001 -0.00002 0.00006 0.00000 79 2PY 0.00000 0.00001 -0.00004 0.00008 -0.00009 80 2PZ 0.00002 0.00000 0.00000 -0.00005 0.00010 81 3S 0.00091 -0.00022 -0.00116 0.00269 -0.00389 82 3PX 0.00022 0.00010 0.00025 -0.00131 0.00124 83 3PY -0.00033 0.00014 0.00059 -0.00051 0.00109 84 3PZ -0.00032 -0.00013 -0.00039 -0.00007 -0.00015 85 4XX 0.00004 0.00000 0.00004 -0.00006 0.00008 86 4YY 0.00000 -0.00001 0.00004 -0.00024 0.00023 87 4ZZ 0.00001 0.00001 0.00004 -0.00015 0.00017 88 4XY -0.00002 -0.00001 -0.00003 0.00012 -0.00014 89 4XZ -0.00001 0.00001 0.00003 0.00012 -0.00011 90 4YZ 0.00002 0.00001 0.00001 0.00001 -0.00003 91 7 H 1S 0.00002 -0.00001 -0.00002 0.00008 0.00001 92 2S -0.00003 0.00002 -0.00021 -0.00003 -0.00003 93 8 H 1S -0.00001 0.00002 -0.00002 0.00008 0.00002 94 2S 0.00002 -0.00003 -0.00021 -0.00004 0.00002 95 9 H 1S 0.00000 0.00001 0.00001 -0.00008 -0.00014 96 2S -0.00004 0.00003 -0.00015 -0.00014 -0.00018 97 10 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 98 2S 0.00005 -0.00008 0.00007 0.00028 0.00044 99 11 H 1S 0.00001 0.00001 0.00001 0.00001 -0.00004 100 2S -0.00009 0.00003 0.00007 0.00042 -0.00031 101 12 H 1S 0.00001 0.00000 0.00001 -0.00012 0.00011 102 2S 0.00004 -0.00003 -0.00015 -0.00019 0.00015 103 13 H 1S 0.00007 -0.00001 -0.00002 -0.00005 0.00003 104 2S -0.00003 0.00001 0.00006 -0.00036 0.00017 105 14 H 1S -0.00002 0.00006 -0.00002 -0.00003 -0.00005 106 2S 0.00001 -0.00002 0.00005 -0.00028 -0.00030 107 15 C 1S 0.00002 0.00002 0.99307 0.00003 0.00000 108 2S 0.00017 0.00022 0.04855 -0.00062 -0.00011 109 2PX 0.00011 0.00014 0.00073 0.00005 0.00001 110 2PY 0.00032 -0.00025 0.00001 -0.00002 0.00012 111 2PZ -0.00011 -0.00015 -0.00057 -0.00008 -0.00001 112 3S -0.00170 -0.00214 -0.01414 0.00280 0.00049 113 3PX -0.00035 -0.00045 -0.00092 0.00134 0.00023 114 3PY -0.00085 0.00067 -0.00001 -0.00002 0.00020 115 3PZ 0.00037 0.00048 0.00025 -0.00071 -0.00012 116 4XX 0.00008 0.00010 -0.00870 0.00006 0.00001 117 4YY 0.00027 0.00033 -0.00878 -0.00001 0.00000 118 4ZZ 0.00007 0.00010 -0.00872 -0.00004 -0.00001 119 4XY 0.00013 -0.00010 0.00000 0.00000 0.00000 120 4XZ -0.00007 -0.00009 0.00003 -0.00022 -0.00004 121 4YZ -0.00014 0.00011 0.00000 0.00000 0.00002 122 16 C 1S -0.00001 0.00001 -0.00015 0.57087 0.81265 123 2S 0.00003 0.00026 -0.00041 0.02796 0.04109 124 2PX 0.00007 -0.00026 -0.00002 -0.00027 -0.00033 125 2PY 0.00000 -0.00016 -0.00014 -0.00027 0.00006 126 2PZ -0.00005 0.00017 -0.00001 0.00041 0.00070 127 3S 0.00044 -0.00209 0.00092 -0.00415 -0.02111 128 3PX -0.00057 0.00103 -0.00070 -0.00019 0.00034 129 3PY -0.00003 0.00072 0.00053 0.00161 -0.00460 130 3PZ 0.00049 -0.00071 0.00076 -0.00032 -0.00343 131 4XX -0.00005 0.00013 0.00006 -0.00522 -0.00708 132 4YY -0.00011 0.00009 -0.00004 -0.00530 -0.00677 133 4ZZ -0.00004 0.00006 -0.00006 -0.00521 -0.00703 134 4XY 0.00001 0.00009 -0.00004 0.00008 -0.00004 135 4XZ 0.00002 -0.00007 -0.00016 -0.00014 -0.00018 136 4YZ -0.00002 -0.00007 -0.00001 0.00010 0.00005 137 17 C 1S 0.00001 -0.00001 -0.00015 0.81237 -0.57128 138 2S 0.00024 0.00009 -0.00042 0.04024 -0.02920 139 2PX -0.00027 0.00001 -0.00002 -0.00036 0.00021 140 2PY 0.00015 0.00004 0.00014 0.00022 0.00017 141 2PZ 0.00018 -0.00001 -0.00001 0.00063 -0.00051 142 3S -0.00214 -0.00006 0.00096 -0.01122 0.01847 143 3PX 0.00114 -0.00032 -0.00070 -0.00006 -0.00034 144 3PY -0.00068 -0.00013 -0.00055 0.00013 -0.00493 145 3PZ -0.00082 0.00031 0.00076 -0.00152 0.00306 146 4XX 0.00014 -0.00002 0.00005 -0.00730 0.00489 147 4YY 0.00011 -0.00009 -0.00004 -0.00728 0.00457 148 4ZZ 0.00007 -0.00003 -0.00006 -0.00728 0.00484 149 4XY -0.00009 -0.00003 0.00004 -0.00006 -0.00006 150 4XZ -0.00008 0.00001 -0.00016 -0.00019 0.00012 151 4YZ 0.00007 0.00003 0.00000 -0.00011 0.00001 152 18 H 1S 0.00009 0.00012 -0.00008 -0.00014 -0.00002 153 2S 0.00001 0.00002 0.00283 -0.00025 -0.00004 154 19 H 1S 0.00005 0.00011 0.00006 -0.00021 -0.00016 155 2S 0.00012 0.00009 0.00036 0.00148 0.00088 156 20 H 1S 0.00010 0.00007 0.00006 -0.00025 0.00009 157 2S 0.00006 0.00014 0.00036 0.00167 -0.00032 158 21 H 1S 0.00010 0.00013 -0.00019 -0.00008 -0.00001 159 2S 0.00005 0.00006 0.00245 0.00011 0.00002 160 22 O 1S 0.98633 0.11249 -0.00008 -0.00006 0.00014 161 2S 0.02556 0.00297 -0.00008 -0.00004 0.00044 162 2PX 0.00025 0.00002 0.00008 -0.00009 0.00004 163 2PY -0.00085 -0.00008 0.00000 -0.00003 -0.00004 164 2PZ -0.00010 0.00000 -0.00006 0.00007 0.00000 165 3S 0.01293 0.00133 0.00168 0.00106 -0.00396 166 3PX 0.00037 -0.00006 -0.00058 0.00054 -0.00064 167 3PY -0.00037 -0.00015 0.00012 0.00054 0.00056 168 3PZ -0.00016 0.00000 0.00043 -0.00023 -0.00004 169 4XX -0.00813 -0.00091 -0.00018 -0.00025 0.00038 170 4YY -0.00820 -0.00097 -0.00052 -0.00011 0.00040 171 4ZZ -0.00813 -0.00091 -0.00007 -0.00015 0.00035 172 4XY -0.00001 0.00001 -0.00017 0.00011 -0.00013 173 4XZ 0.00003 0.00003 0.00018 0.00034 -0.00029 174 4YZ 0.00002 0.00000 0.00018 -0.00007 0.00011 175 23 O 1S -0.11248 0.98633 -0.00008 -0.00001 -0.00015 176 2S -0.00286 0.02557 -0.00008 0.00012 -0.00042 177 2PX -0.00003 0.00024 0.00008 -0.00007 -0.00007 178 2PY -0.00011 0.00085 0.00000 0.00004 -0.00003 179 2PZ 0.00003 -0.00008 -0.00006 0.00006 0.00002 180 3S -0.00162 0.01289 0.00170 -0.00038 0.00404 181 3PX -0.00014 0.00034 -0.00058 0.00029 0.00077 182 3PY 0.00006 0.00040 -0.00012 -0.00070 0.00034 183 3PZ 0.00003 -0.00015 0.00043 -0.00024 -0.00004 184 4XX 0.00095 -0.00813 -0.00018 -0.00010 -0.00044 185 4YY 0.00090 -0.00821 -0.00051 0.00003 -0.00042 186 4ZZ 0.00095 -0.00813 -0.00008 -0.00002 -0.00037 187 4XY -0.00001 0.00001 0.00017 -0.00006 -0.00017 188 4XZ 0.00002 0.00004 0.00018 0.00022 0.00038 189 4YZ 0.00001 -0.00002 -0.00019 0.00003 0.00013 6 7 8 9 10 O O O O O Eigenvalues -- -10.18679 -10.18668 -10.18650 -10.18639 -10.16941 1 1 C 1S 0.00937 -0.00924 -0.00971 -0.00177 0.55023 2 2S -0.00001 -0.00020 -0.00040 -0.00017 0.02729 3 2PX -0.00013 0.00006 0.00002 0.00002 -0.00015 4 2PY -0.00004 0.00015 0.00007 0.00000 0.00015 5 2PZ 0.00016 -0.00001 0.00001 0.00014 -0.00020 6 3S 0.00531 -0.00718 -0.00315 -0.00472 -0.00461 7 3PX 0.00105 -0.00160 -0.00054 -0.00128 0.00023 8 3PY 0.00037 -0.00006 -0.00019 0.00051 -0.00137 9 3PZ -0.00281 0.00398 0.00118 0.00247 0.00059 10 4XX -0.00023 0.00012 0.00011 -0.00004 -0.00525 11 4YY -0.00020 0.00021 0.00011 0.00003 -0.00538 12 4ZZ -0.00022 0.00015 0.00014 -0.00001 -0.00518 13 4XY -0.00007 0.00006 0.00000 -0.00001 0.00000 14 4XZ -0.00002 -0.00002 -0.00005 -0.00001 -0.00008 15 4YZ 0.00006 -0.00011 -0.00016 0.00002 0.00004 16 2 C 1S 0.00248 0.00740 -0.00752 0.01288 0.82609 17 2S -0.00011 -0.00001 -0.00010 0.00047 0.04131 18 2PX -0.00007 -0.00011 0.00004 -0.00006 -0.00016 19 2PY -0.00006 0.00008 -0.00009 0.00010 -0.00005 20 2PZ 0.00014 0.00007 -0.00014 -0.00005 -0.00033 21 3S -0.00073 0.00724 -0.00124 0.00757 -0.01139 22 3PX -0.00033 0.00167 -0.00003 0.00166 0.00000 23 3PY -0.00037 0.00003 0.00054 0.00009 -0.00006 24 3PZ 0.00055 -0.00416 0.00059 -0.00365 0.00180 25 4XX -0.00013 -0.00016 0.00015 -0.00014 -0.00778 26 4YY -0.00004 -0.00021 0.00014 -0.00019 -0.00777 27 4ZZ -0.00010 -0.00016 0.00015 -0.00019 -0.00766 28 4XY 0.00002 0.00008 -0.00004 0.00002 0.00001 29 4XZ -0.00002 -0.00002 -0.00002 0.00005 -0.00014 30 4YZ 0.00000 -0.00003 0.00013 -0.00015 0.00001 31 3 C 1S 0.15300 0.45765 -0.43980 0.74832 -0.01435 32 2S 0.00714 0.02392 -0.02189 0.03872 -0.00090 33 2PX -0.00008 -0.00010 -0.00004 -0.00013 0.00001 34 2PY -0.00016 0.00034 -0.00006 0.00047 -0.00008 35 2PZ 0.00008 -0.00014 0.00010 -0.00017 -0.00023 36 3S 0.00163 -0.01274 0.00566 -0.02386 0.00330 37 3PX 0.00091 0.00136 -0.00049 -0.00093 -0.00053 38 3PY 0.00173 -0.00400 -0.00053 -0.00609 0.00079 39 3PZ -0.00053 -0.00159 0.00000 0.00068 0.00159 40 4XX -0.00167 -0.00410 0.00412 -0.00642 0.00006 41 4YY -0.00149 -0.00387 0.00397 -0.00625 0.00011 42 4ZZ -0.00160 -0.00397 0.00397 -0.00631 -0.00011 43 4XY -0.00002 0.00000 -0.00002 0.00007 0.00001 44 4XZ -0.00003 0.00009 0.00008 -0.00014 0.00005 45 4YZ 0.00007 0.00008 -0.00008 0.00002 -0.00004 46 4 C 1S 0.43904 0.67606 -0.11160 -0.56921 0.00026 47 2S 0.02197 0.03392 -0.00592 -0.02953 -0.00022 48 2PX 0.00001 -0.00025 -0.00003 0.00001 -0.00001 49 2PY -0.00005 0.00010 -0.00004 0.00002 -0.00003 50 2PZ -0.00002 0.00005 0.00005 -0.00003 -0.00013 51 3S -0.00619 -0.00840 0.00590 0.02194 0.00068 52 3PX 0.00051 -0.00068 -0.00010 -0.00332 -0.00006 53 3PY 0.00074 -0.00024 0.00249 0.00211 -0.00004 54 3PZ -0.00061 0.00134 0.00007 0.00283 0.00056 55 4XX -0.00408 -0.00605 0.00096 0.00486 -0.00004 56 4YY -0.00430 -0.00615 0.00076 0.00480 -0.00006 57 4ZZ -0.00405 -0.00606 0.00098 0.00478 -0.00005 58 4XY -0.00006 -0.00009 0.00005 -0.00018 0.00001 59 4XZ 0.00005 0.00010 -0.00007 0.00001 -0.00007 60 4YZ 0.00003 0.00007 -0.00005 0.00013 0.00000 61 5 C 1S 0.65728 -0.06149 0.67784 0.30168 0.00019 62 2S 0.03279 -0.00304 0.03468 0.01588 -0.00014 63 2PX -0.00014 0.00015 -0.00013 0.00008 -0.00002 64 2PY -0.00003 0.00011 -0.00002 0.00001 0.00004 65 2PZ 0.00000 -0.00001 0.00006 -0.00004 -0.00009 66 3S -0.00661 -0.00110 -0.01873 -0.01513 0.00049 67 3PX -0.00060 0.00147 0.00226 0.00201 -0.00007 68 3PY -0.00052 -0.00121 0.00106 0.00294 0.00012 69 3PZ 0.00082 -0.00182 -0.00155 -0.00188 0.00037 70 4XX -0.00604 0.00050 -0.00587 -0.00258 -0.00003 71 4YY -0.00624 0.00034 -0.00593 -0.00240 -0.00004 72 4ZZ -0.00604 0.00055 -0.00581 -0.00254 -0.00003 73 4XY 0.00014 -0.00008 -0.00013 -0.00006 -0.00001 74 4XZ 0.00012 -0.00007 0.00000 0.00003 -0.00005 75 4YZ -0.00010 0.00007 0.00010 0.00004 0.00002 76 6 C 1S 0.58100 -0.56215 -0.56649 -0.10857 -0.00943 77 2S 0.02951 -0.02931 -0.02881 -0.00652 -0.00068 78 2PX -0.00014 0.00002 0.00005 0.00010 0.00002 79 2PY -0.00018 0.00043 0.00022 0.00030 0.00006 80 2PZ -0.00007 0.00023 0.00010 0.00006 -0.00020 81 3S -0.01142 0.01694 0.01521 0.01096 0.00184 82 3PX 0.00141 -0.00026 0.00110 0.00073 -0.00051 83 3PY 0.00213 -0.00463 -0.00264 -0.00476 -0.00034 84 3PZ -0.00121 0.00039 -0.00125 -0.00013 0.00113 85 4XX -0.00541 0.00487 0.00495 0.00063 0.00002 86 4YY -0.00507 0.00473 0.00484 0.00064 0.00011 87 4ZZ -0.00524 0.00473 0.00485 0.00067 -0.00006 88 4XY 0.00000 0.00004 0.00006 0.00002 0.00001 89 4XZ 0.00000 0.00000 0.00019 -0.00002 0.00002 90 4YZ -0.00011 0.00005 0.00002 -0.00005 0.00002 91 7 H 1S -0.00004 -0.00002 0.00007 -0.00008 -0.00022 92 2S 0.00063 -0.00073 -0.00010 -0.00048 0.00118 93 8 H 1S -0.00007 0.00004 0.00008 -0.00002 -0.00033 94 2S -0.00003 0.00090 -0.00006 0.00061 0.00143 95 9 H 1S -0.00007 -0.00017 0.00003 -0.00008 -0.00004 96 2S 0.00094 0.00019 -0.00127 0.00078 0.00005 97 10 H 1S -0.00005 -0.00018 -0.00012 -0.00043 -0.00008 98 2S 0.00114 0.00176 -0.00039 -0.00141 -0.00019 99 11 H 1S -0.00021 0.00012 0.00022 0.00035 -0.00005 100 2S 0.00174 -0.00023 0.00167 0.00082 -0.00015 101 12 H 1S -0.00017 0.00009 0.00000 0.00004 -0.00004 102 2S 0.00114 -0.00033 -0.00110 0.00073 0.00002 103 13 H 1S -0.00012 -0.00003 0.00022 0.00029 0.00000 104 2S 0.00185 -0.00041 0.00191 0.00071 0.00021 105 14 H 1S -0.00008 -0.00002 -0.00016 -0.00034 0.00000 106 2S 0.00107 0.00209 -0.00031 -0.00147 0.00032 107 15 C 1S 0.00001 0.00000 -0.00002 0.00001 -0.00001 108 2S 0.00006 -0.00004 -0.00016 0.00010 -0.00017 109 2PX 0.00005 -0.00001 -0.00008 0.00005 -0.00019 110 2PY 0.00003 -0.00006 -0.00003 -0.00009 0.00001 111 2PZ 0.00005 0.00001 -0.00003 0.00002 -0.00014 112 3S -0.00038 0.00012 0.00069 -0.00043 0.00118 113 3PX -0.00037 0.00005 0.00049 -0.00031 0.00143 114 3PY -0.00006 0.00012 0.00008 0.00021 0.00000 115 3PZ -0.00022 -0.00001 0.00019 -0.00012 0.00000 116 4XX 0.00002 -0.00001 -0.00005 0.00003 -0.00014 117 4YY 0.00002 0.00000 -0.00002 0.00001 0.00002 118 4ZZ 0.00002 -0.00002 -0.00006 0.00004 -0.00001 119 4XY 0.00001 -0.00003 0.00000 -0.00003 0.00000 120 4XZ 0.00001 0.00000 -0.00002 0.00001 -0.00008 121 4YZ 0.00000 -0.00001 -0.00001 -0.00002 0.00001 122 16 C 1S 0.00001 -0.00015 0.00008 -0.00023 -0.00001 123 2S 0.00006 -0.00095 0.00027 -0.00122 -0.00032 124 2PX -0.00005 -0.00015 0.00001 -0.00001 -0.00008 125 2PY -0.00004 0.00012 0.00005 0.00000 -0.00014 126 2PZ 0.00001 0.00000 -0.00001 -0.00009 -0.00021 127 3S -0.00132 0.00637 -0.00030 0.00823 0.00148 128 3PX 0.00029 0.00152 -0.00094 -0.00066 -0.00049 129 3PY -0.00081 0.00094 0.00104 0.00127 0.00076 130 3PZ -0.00079 0.00153 0.00051 0.00391 0.00124 131 4XX -0.00007 -0.00008 0.00003 0.00007 -0.00015 132 4YY -0.00004 -0.00022 0.00011 -0.00017 -0.00016 133 4ZZ -0.00009 -0.00022 0.00007 -0.00013 -0.00015 134 4XY -0.00006 0.00002 0.00001 -0.00002 0.00004 135 4XZ 0.00005 0.00009 -0.00007 0.00004 -0.00005 136 4YZ -0.00001 0.00007 0.00005 -0.00006 -0.00005 137 17 C 1S -0.00013 0.00019 0.00014 0.00009 0.00002 138 2S -0.00079 0.00104 0.00063 0.00065 -0.00012 139 2PX -0.00013 0.00006 -0.00005 0.00002 -0.00007 140 2PY -0.00003 0.00006 -0.00008 0.00006 0.00016 141 2PZ -0.00001 0.00002 0.00007 0.00006 -0.00012 142 3S 0.00438 -0.00675 -0.00365 -0.00573 -0.00015 143 3PX 0.00112 -0.00106 0.00085 0.00079 -0.00003 144 3PY -0.00009 0.00094 0.00018 0.00194 0.00007 145 3PZ 0.00099 -0.00208 -0.00216 -0.00294 0.00032 146 4XX -0.00009 0.00000 -0.00007 -0.00005 -0.00011 147 4YY -0.00021 0.00021 0.00008 0.00004 -0.00012 148 4ZZ -0.00023 0.00015 0.00004 0.00005 -0.00009 149 4XY 0.00004 0.00004 -0.00004 0.00002 -0.00003 150 4XZ 0.00011 -0.00007 -0.00002 0.00002 -0.00002 151 4YZ -0.00002 0.00001 -0.00010 0.00003 0.00006 152 18 H 1S 0.00006 -0.00001 -0.00008 0.00005 -0.00031 153 2S 0.00021 -0.00001 -0.00025 0.00016 0.00008 154 19 H 1S 0.00000 -0.00026 0.00017 -0.00007 0.00009 155 2S -0.00051 -0.00039 0.00056 0.00074 0.00059 156 20 H 1S -0.00018 0.00025 0.00000 -0.00005 0.00004 157 2S -0.00055 0.00000 -0.00052 -0.00086 0.00016 158 21 H 1S -0.00002 0.00000 0.00002 -0.00001 0.00007 159 2S -0.00017 0.00001 0.00018 -0.00012 0.00059 160 22 O 1S 0.00000 -0.00006 -0.00008 -0.00008 0.00006 161 2S 0.00003 -0.00029 -0.00039 -0.00040 0.00032 162 2PX 0.00000 -0.00002 -0.00003 -0.00003 0.00000 163 2PY -0.00001 0.00002 0.00001 0.00001 -0.00005 164 2PZ -0.00001 0.00000 0.00004 -0.00001 -0.00001 165 3S -0.00041 0.00182 0.00237 0.00265 -0.00169 166 3PX -0.00034 0.00082 0.00089 0.00093 -0.00014 167 3PY -0.00001 -0.00031 -0.00023 -0.00045 0.00066 168 3PZ 0.00009 -0.00016 -0.00050 -0.00020 -0.00013 169 4XX -0.00004 -0.00004 -0.00012 -0.00010 0.00021 170 4YY 0.00000 -0.00014 -0.00022 -0.00023 0.00005 171 4ZZ 0.00004 -0.00019 -0.00026 -0.00023 0.00019 172 4XY -0.00001 -0.00004 -0.00006 -0.00006 0.00004 173 4XZ 0.00000 -0.00002 -0.00005 -0.00001 0.00002 174 4YZ 0.00003 -0.00001 0.00002 0.00002 0.00004 175 23 O 1S -0.00004 0.00001 0.00001 0.00012 0.00006 176 2S -0.00017 0.00010 0.00004 0.00059 0.00034 177 2PX -0.00001 0.00001 0.00000 0.00004 -0.00003 178 2PY 0.00000 0.00001 -0.00001 0.00002 0.00003 179 2PZ -0.00001 0.00001 0.00003 -0.00003 -0.00003 180 3S 0.00098 -0.00085 -0.00037 -0.00375 -0.00214 181 3PX 0.00029 -0.00050 0.00000 -0.00143 -0.00026 182 3PY 0.00024 -0.00017 -0.00013 -0.00049 -0.00075 183 3PZ -0.00001 -0.00003 -0.00011 0.00056 -0.00001 184 4XX -0.00006 -0.00003 0.00002 0.00015 0.00017 185 4YY -0.00010 0.00004 0.00004 0.00033 0.00004 186 4ZZ -0.00009 0.00007 -0.00001 0.00038 0.00018 187 4XY 0.00003 -0.00001 -0.00001 -0.00009 -0.00005 188 4XZ -0.00001 -0.00001 -0.00002 0.00005 0.00002 189 4YZ -0.00002 -0.00003 0.00002 0.00001 -0.00003 11 12 13 14 15 O O O O O Eigenvalues -- -10.16886 -1.08238 -0.99362 -0.83488 -0.75764 1 1 C 1S 0.82631 -0.00252 0.00140 -0.09011 0.03288 2 2S 0.04187 0.00332 -0.00231 0.17188 -0.06252 3 2PX -0.00007 -0.00121 0.00110 0.01536 -0.00548 4 2PY -0.00023 -0.00020 -0.00134 -0.02765 0.01441 5 2PZ -0.00039 -0.00206 0.00128 -0.05009 0.00358 6 3S -0.01856 0.00364 0.01229 0.10627 -0.04418 7 3PX -0.00055 -0.00190 0.00399 -0.00091 0.00076 8 3PY 0.00339 -0.00013 -0.00155 -0.00121 0.00403 9 3PZ 0.00328 -0.00017 -0.00807 -0.00070 0.00018 10 4XX -0.00762 0.00000 -0.00039 -0.00795 0.00283 11 4YY -0.00729 -0.00010 0.00036 0.00269 -0.00110 12 4ZZ -0.00748 -0.00011 0.00007 0.00080 0.00132 13 4XY -0.00003 0.00000 0.00003 -0.00035 0.00036 14 4XZ -0.00015 0.00035 -0.00036 -0.00495 0.00210 15 4YZ -0.00011 -0.00005 0.00016 -0.00002 -0.00040 16 2 C 1S -0.55056 -0.00249 -0.00142 -0.09006 0.03352 17 2S -0.02812 0.00334 0.00232 0.17182 -0.06381 18 2PX 0.00001 -0.00121 -0.00111 0.01511 -0.00551 19 2PY -0.00027 0.00023 -0.00130 0.02856 -0.01375 20 2PZ 0.00028 -0.00206 -0.00131 -0.04960 0.00400 21 3S 0.01536 0.00338 -0.01216 0.10616 -0.04481 22 3PX 0.00057 -0.00182 -0.00401 -0.00093 0.00078 23 3PY 0.00370 0.00004 -0.00172 0.00119 -0.00374 24 3PZ -0.00276 -0.00011 0.00800 -0.00065 0.00004 25 4XX 0.00501 0.00002 0.00038 -0.00796 0.00288 26 4YY 0.00465 -0.00010 -0.00037 0.00270 -0.00106 27 4ZZ 0.00490 -0.00010 -0.00007 0.00079 0.00127 28 4XY -0.00003 -0.00001 0.00003 0.00030 -0.00034 29 4XZ 0.00011 0.00035 0.00036 -0.00494 0.00214 30 4YZ -0.00012 0.00005 0.00016 0.00000 0.00032 31 3 C 1S 0.00934 -0.00310 -0.00382 -0.09078 0.01480 32 2S 0.00037 0.00411 0.00132 0.16857 -0.02956 33 2PX 0.00004 -0.00292 -0.00295 0.01393 -0.01357 34 2PY 0.00004 0.00111 -0.00048 0.04687 -0.01033 35 2PZ 0.00003 -0.00046 -0.00067 0.01688 -0.02147 36 3S -0.00316 0.00793 0.02905 0.13164 -0.01643 37 3PX -0.00002 0.00084 -0.00422 0.00282 -0.00126 38 3PY -0.00106 0.00332 0.01411 0.01428 -0.00006 39 3PZ -0.00088 -0.00242 0.00084 -0.00380 -0.00875 40 4XX -0.00010 0.00046 0.00036 -0.00496 0.00171 41 4YY 0.00002 -0.00028 -0.00086 0.00075 -0.00035 42 4ZZ 0.00012 -0.00020 -0.00067 -0.00088 -0.00046 43 4XY -0.00006 -0.00010 -0.00026 0.00235 -0.00102 44 4XZ -0.00006 0.00009 0.00004 -0.00576 0.00251 45 4YZ 0.00005 -0.00005 0.00011 0.00252 -0.00203 46 4 C 1S -0.00012 -0.00070 -0.00021 -0.08539 0.01672 47 2S 0.00016 0.00291 0.00334 0.16084 -0.03039 48 2PX -0.00003 -0.00141 -0.00095 -0.02758 -0.00338 49 2PY -0.00004 0.00049 -0.00056 0.02143 -0.00449 50 2PZ 0.00007 0.00006 -0.00030 0.02574 -0.01009 51 3S -0.00034 -0.00445 -0.01791 0.11389 -0.03296 52 3PX -0.00004 0.00417 0.00973 -0.00089 0.00063 53 3PY -0.00023 0.00013 -0.00667 0.00450 0.00035 54 3PZ -0.00038 -0.00049 -0.00091 0.00264 -0.00285 55 4XX 0.00003 0.00018 0.00012 -0.00083 0.00093 56 4YY 0.00004 0.00035 0.00007 0.00168 -0.00016 57 4ZZ 0.00003 0.00027 0.00026 -0.00059 0.00008 58 4XY 0.00000 -0.00015 0.00024 0.00002 -0.00016 59 4XZ 0.00003 0.00010 0.00022 -0.00271 0.00087 60 4YZ -0.00006 -0.00005 -0.00010 -0.00011 -0.00001 61 5 C 1S 0.00021 -0.00069 0.00021 -0.08548 0.01603 62 2S -0.00023 0.00296 -0.00331 0.16102 -0.02901 63 2PX 0.00002 -0.00142 0.00095 -0.02746 -0.00387 64 2PY -0.00002 -0.00050 -0.00057 -0.02195 0.00527 65 2PZ -0.00012 0.00006 0.00029 0.02546 -0.00973 66 3S 0.00057 -0.00472 0.01777 0.11396 -0.03215 67 3PX 0.00001 0.00432 -0.00960 -0.00079 0.00077 68 3PY -0.00021 -0.00002 -0.00676 -0.00453 -0.00010 69 3PZ 0.00056 -0.00055 0.00078 0.00262 -0.00278 70 4XX -0.00004 0.00018 -0.00012 -0.00082 0.00097 71 4YY -0.00006 0.00035 -0.00006 0.00166 -0.00023 72 4ZZ -0.00005 0.00028 -0.00026 -0.00058 0.00011 73 4XY 0.00000 0.00015 0.00024 -0.00001 0.00013 74 4XZ -0.00005 0.00010 -0.00021 -0.00271 0.00083 75 4YZ -0.00005 0.00006 -0.00010 0.00012 0.00004 76 6 C 1S -0.01383 -0.00315 0.00384 -0.09098 0.01336 77 2S -0.00067 0.00415 -0.00134 0.16894 -0.02684 78 2PX -0.00004 -0.00296 0.00299 0.01432 -0.01373 79 2PY 0.00007 -0.00111 -0.00048 -0.04699 0.01047 80 2PZ -0.00012 -0.00050 0.00069 0.01617 -0.02134 81 3S 0.00417 0.00812 -0.02911 0.13203 -0.01398 82 3PX -0.00016 0.00093 0.00423 0.00290 -0.00127 83 3PY -0.00131 -0.00340 0.01404 -0.01417 0.00014 84 3PZ 0.00141 -0.00252 -0.00071 -0.00409 -0.00893 85 4XX 0.00011 0.00047 -0.00038 -0.00492 0.00164 86 4YY 0.00002 -0.00030 0.00085 0.00076 -0.00041 87 4ZZ -0.00015 -0.00021 0.00067 -0.00095 -0.00043 88 4XY -0.00006 0.00010 -0.00026 -0.00233 0.00098 89 4XZ 0.00007 0.00009 -0.00006 -0.00576 0.00247 90 4YZ 0.00007 0.00005 0.00012 -0.00254 0.00203 91 7 H 1S -0.00031 0.00050 -0.00033 0.03383 -0.01684 92 2S 0.00090 0.00015 0.00134 0.00099 -0.00454 93 8 H 1S 0.00020 0.00050 0.00033 0.03382 -0.01719 94 2S -0.00037 0.00014 -0.00135 0.00098 -0.00454 95 9 H 1S -0.00002 0.00099 0.00156 0.03649 -0.00405 96 2S -0.00005 0.00209 0.00461 0.00555 -0.00031 97 10 H 1S 0.00007 0.00014 0.00008 0.03987 -0.01130 98 2S 0.00008 -0.00143 -0.00266 0.00367 -0.00232 99 11 H 1S -0.00009 0.00014 -0.00008 0.03991 -0.01091 100 2S -0.00015 -0.00146 0.00265 0.00365 -0.00233 101 12 H 1S 0.00001 0.00102 -0.00158 0.03660 -0.00313 102 2S 0.00007 0.00215 -0.00455 0.00552 -0.00015 103 13 H 1S 0.00001 0.00096 -0.00142 0.03896 -0.00437 104 2S 0.00034 -0.00006 0.00017 0.00550 0.00211 105 14 H 1S -0.00001 0.00094 0.00142 0.03890 -0.00484 106 2S -0.00023 -0.00004 -0.00016 0.00546 0.00198 107 15 C 1S 0.00000 -0.08004 -0.00002 0.01954 0.11243 108 2S -0.00004 0.15563 0.00005 -0.04018 -0.23523 109 2PX -0.00004 0.06068 0.00053 -0.00270 0.00685 110 2PY -0.00004 0.00068 -0.11893 -0.00008 -0.00014 111 2PZ -0.00003 -0.05336 -0.00087 0.00796 0.00004 112 3S 0.00026 0.02996 0.00000 -0.02349 -0.16961 113 3PX 0.00031 -0.00973 0.00002 0.00109 0.01001 114 3PY 0.00002 -0.00012 -0.00749 0.00000 0.00008 115 3PZ 0.00000 0.01105 -0.00005 0.00010 -0.00736 116 4XX -0.00003 0.00006 0.00013 0.00125 0.00438 117 4YY 0.00000 0.00685 -0.00032 -0.00132 -0.00269 118 4ZZ 0.00000 -0.00251 0.00020 0.00057 0.00321 119 4XY -0.00001 0.00003 -0.01716 0.00001 0.00005 120 4XZ -0.00002 -0.00836 -0.00019 0.00044 -0.00396 121 4YZ -0.00004 0.00004 0.01556 -0.00001 -0.00005 122 16 C 1S 0.00005 -0.05709 -0.04416 -0.02809 -0.12369 123 2S 0.00043 0.10702 0.08863 0.05621 0.24925 124 2PX -0.00001 -0.06057 -0.06101 0.01931 -0.01347 125 2PY -0.00006 0.00842 -0.04529 0.01466 0.06805 126 2PZ 0.00018 0.03943 0.03962 0.00309 -0.01487 127 3S -0.00375 0.03790 -0.01208 0.03557 0.17968 128 3PX 0.00105 0.00413 0.02090 0.00435 0.00647 129 3PY -0.00194 -0.00015 -0.02013 0.00265 0.00919 130 3PZ -0.00203 -0.00368 -0.02676 0.00035 -0.00717 131 4XX 0.00008 0.00447 0.00709 -0.00177 -0.00948 132 4YY 0.00007 -0.00085 -0.00779 0.00151 0.00702 133 4ZZ 0.00013 -0.00210 0.00055 -0.00102 -0.00847 134 4XY -0.00004 0.00237 0.00637 -0.00022 -0.00016 135 4XZ 0.00006 -0.01044 -0.01060 0.00092 -0.00442 136 4YZ -0.00005 -0.00070 -0.00319 0.00112 0.00286 137 17 C 1S -0.00005 -0.05712 0.04414 -0.02814 -0.12395 138 2S -0.00053 0.10708 -0.08862 0.05627 0.24973 139 2PX -0.00002 -0.06052 0.06135 0.01948 -0.01268 140 2PY 0.00001 -0.00948 -0.04419 -0.01453 -0.06763 141 2PZ -0.00025 0.03931 -0.04024 0.00291 -0.01590 142 3S 0.00404 0.03783 0.01211 0.03571 0.18054 143 3PX -0.00114 0.00416 -0.02072 0.00443 0.00663 144 3PY -0.00213 0.00030 -0.02078 -0.00258 -0.00919 145 3PZ 0.00234 -0.00373 0.02653 0.00032 -0.00719 146 4XX -0.00014 0.00451 -0.00719 -0.00177 -0.00949 147 4YY -0.00013 -0.00091 0.00795 0.00152 0.00707 148 4ZZ -0.00018 -0.00208 -0.00063 -0.00105 -0.00853 149 4XY -0.00005 -0.00217 0.00606 0.00017 0.00008 150 4XZ -0.00008 -0.01047 0.01071 0.00095 -0.00437 151 4YZ -0.00003 0.00063 -0.00296 -0.00107 -0.00265 152 18 H 1S -0.00006 0.02600 0.00001 -0.00799 -0.07215 153 2S 0.00001 -0.00135 0.00000 -0.00059 -0.01516 154 19 H 1S -0.00011 0.01405 0.01653 0.01695 0.07114 155 2S -0.00097 -0.00286 -0.00883 0.00423 0.01258 156 20 H 1S 0.00013 0.01407 -0.01653 0.01696 0.07148 157 2S 0.00113 -0.00289 0.00888 0.00420 0.01277 158 21 H 1S 0.00002 0.02570 0.00001 -0.01107 -0.07464 159 2S 0.00012 0.00171 -0.00001 -0.00204 -0.01601 160 22 O 1S 0.00001 -0.13151 0.15225 0.01152 0.01696 161 2S 0.00013 0.28418 -0.33379 -0.02607 -0.03943 162 2PX -0.00007 0.02315 -0.03122 0.02049 0.11869 163 2PY 0.00002 -0.08283 0.05757 0.00959 0.03410 164 2PZ -0.00006 -0.00901 0.01452 -0.00957 -0.09323 165 3S -0.00147 0.29363 -0.36253 -0.02951 -0.04623 166 3PX -0.00034 0.00974 -0.02453 0.00920 0.05451 167 3PY 0.00035 -0.05273 0.03685 0.00497 0.01580 168 3PZ 0.00030 -0.00312 0.01154 -0.00455 -0.04375 169 4XX -0.00006 -0.00100 -0.00078 0.00149 0.00428 170 4YY -0.00003 0.00689 0.00053 -0.00115 -0.00571 171 4ZZ 0.00001 -0.00536 0.00467 0.00054 0.00106 172 4XY 0.00003 -0.00023 0.00181 -0.00207 -0.01117 173 4XZ 0.00001 -0.00749 0.00803 -0.00015 -0.00369 174 4YZ -0.00003 -0.00176 0.00029 0.00119 0.00908 175 23 O 1S 0.00002 -0.13144 -0.15232 0.01151 0.01679 176 2S 0.00002 0.28404 0.33396 -0.02606 -0.03906 177 2PX 0.00007 0.02240 0.03072 0.02056 0.11869 178 2PY 0.00004 0.08312 0.05810 -0.00928 -0.03160 179 2PZ 0.00005 -0.00783 -0.01371 -0.00969 -0.09358 180 3S 0.00063 0.29343 0.36264 -0.02947 -0.04569 181 3PX 0.00025 0.00924 0.02416 0.00925 0.05455 182 3PY 0.00005 0.05283 0.03724 -0.00483 -0.01460 183 3PZ -0.00033 -0.00235 -0.01102 -0.00461 -0.04391 184 4XX 0.00014 -0.00101 0.00075 0.00146 0.00408 185 4YY 0.00006 0.00685 -0.00050 -0.00109 -0.00531 186 4ZZ 0.00007 -0.00531 -0.00465 0.00051 0.00082 187 4XY 0.00001 0.00026 0.00194 0.00210 0.01131 188 4XZ 0.00000 -0.00749 -0.00801 -0.00011 -0.00345 189 4YZ -0.00004 0.00189 0.00029 -0.00122 -0.00921 16 17 18 19 20 O O O O O Eigenvalues -- -0.73764 -0.73179 -0.63815 -0.60791 -0.60445 1 1 C 1S 0.10603 -0.06233 0.00967 -0.04029 0.07264 2 2S -0.20585 0.12444 -0.01830 0.08098 -0.14864 3 2PX 0.01054 0.01639 -0.00474 0.00385 0.01046 4 2PY 0.05087 0.07551 0.00380 0.05046 -0.09458 5 2PZ 0.00580 -0.05518 -0.00720 -0.00910 0.01794 6 3S -0.15088 0.07245 -0.01848 0.06633 -0.11047 7 3PX 0.00663 -0.00372 -0.00234 -0.00553 0.01107 8 3PY 0.00526 0.02414 -0.00017 0.00984 -0.03514 9 3PZ -0.00562 0.00783 -0.00088 0.00796 -0.01653 10 4XX 0.00954 -0.00383 0.00083 -0.00234 0.00451 11 4YY -0.00478 -0.00603 -0.00039 -0.00381 0.00660 12 4ZZ 0.00305 0.00512 0.00091 0.00112 -0.00293 13 4XY 0.00108 0.00105 0.00045 -0.00018 0.00194 14 4XZ 0.00319 -0.00501 0.00098 -0.00292 0.00341 15 4YZ -0.00171 -0.00490 0.00008 0.00013 0.00027 16 2 C 1S 0.10608 0.06210 0.00944 0.03983 -0.07292 17 2S -0.20601 -0.12403 -0.01781 -0.08006 0.14926 18 2PX 0.01098 -0.01709 -0.00455 -0.00459 -0.00975 19 2PY -0.05080 0.07468 -0.00406 0.05152 -0.09382 20 2PZ 0.00509 0.05623 -0.00739 0.01041 -0.01874 21 3S -0.15087 -0.07211 -0.01828 -0.06562 0.11094 22 3PX 0.00664 0.00348 -0.00231 0.00534 -0.01079 23 3PY -0.00504 0.02433 -0.00001 0.01028 -0.03535 24 3PZ -0.00573 -0.00751 -0.00082 -0.00761 0.01623 25 4XX 0.00956 0.00379 0.00082 0.00232 -0.00457 26 4YY -0.00483 0.00617 -0.00041 0.00383 -0.00656 27 4ZZ 0.00309 -0.00524 0.00092 -0.00115 0.00291 28 4XY -0.00097 0.00096 -0.00046 -0.00022 0.00202 29 4XZ 0.00317 0.00506 0.00094 0.00292 -0.00339 30 4YZ 0.00161 -0.00467 -0.00008 0.00017 0.00004 31 3 C 1S 0.01092 0.12396 -0.00191 0.01945 -0.01778 32 2S -0.02059 -0.24008 0.00301 -0.04110 0.03616 33 2PX 0.05999 -0.01721 -0.01216 0.00362 -0.09888 34 2PY -0.01104 -0.00605 0.00201 -0.00712 0.00141 35 2PZ -0.08855 -0.01756 -0.01274 -0.06632 0.12903 36 3S -0.02205 -0.20594 0.00984 -0.03462 0.04301 37 3PX 0.00886 -0.00466 0.00050 0.00043 -0.02477 38 3PY -0.00858 -0.00091 0.00391 0.00111 0.00162 39 3PZ -0.01483 0.00444 -0.00504 -0.02638 0.02911 40 4XX 0.00523 0.00611 -0.00102 0.00362 -0.00617 41 4YY -0.00046 0.00087 0.00023 -0.00034 0.00059 42 4ZZ -0.00220 0.00166 -0.00005 -0.00115 0.00276 43 4XY 0.00485 -0.00296 -0.00134 0.00051 -0.00336 44 4XZ -0.00200 0.00641 0.00108 0.00225 0.00335 45 4YZ -0.00757 -0.00262 -0.00109 -0.00255 0.00539 46 4 C 1S -0.11080 0.06795 0.01266 -0.01399 0.09743 47 2S 0.21332 -0.13181 -0.02448 0.02983 -0.19682 48 2PX 0.01378 0.03334 -0.01841 -0.00153 -0.01595 49 2PY 0.04128 0.06700 -0.00616 -0.01403 0.09997 50 2PZ -0.01682 -0.02993 -0.00475 -0.01667 0.01701 51 3S 0.18748 -0.10800 -0.02967 0.01891 -0.19582 52 3PX 0.00298 0.00108 -0.00779 0.00186 -0.00882 53 3PY 0.00639 0.01522 0.00031 -0.00459 0.04124 54 3PZ -0.00645 -0.00452 -0.00350 -0.00687 0.01316 55 4XX -0.00328 -0.00292 0.00103 0.00027 -0.00173 56 4YY 0.00372 0.00772 -0.00064 -0.00162 0.01115 57 4ZZ -0.00255 -0.00288 0.00000 -0.00004 -0.00292 58 4XY -0.00111 -0.00285 0.00009 0.00001 0.00189 59 4XZ 0.00289 0.00351 -0.00016 0.00160 -0.00334 60 4YZ 0.00107 0.00254 -0.00006 0.00143 -0.00187 61 5 C 1S -0.11087 -0.06787 0.01298 0.01368 -0.09757 62 2S 0.21344 0.13165 -0.02510 -0.02921 0.19710 63 2PX 0.01414 -0.03393 -0.01852 0.00212 0.01533 64 2PY -0.04085 0.06636 0.00572 -0.01512 0.09998 65 2PZ -0.01738 0.03095 -0.00484 0.01602 -0.01591 66 3S 0.18767 0.10791 -0.03043 -0.01829 0.19615 67 3PX 0.00301 -0.00122 -0.00776 -0.00172 0.00849 68 3PY -0.00628 0.01517 -0.00044 -0.00497 0.04140 69 3PZ -0.00655 0.00477 -0.00354 0.00664 -0.01269 70 4XX -0.00329 0.00296 0.00103 -0.00030 0.00169 71 4YY 0.00375 -0.00783 -0.00061 0.00160 -0.01106 72 4ZZ -0.00257 0.00294 -0.00001 0.00006 0.00287 73 4XY 0.00100 -0.00270 -0.00008 0.00006 0.00200 74 4XZ 0.00291 -0.00358 -0.00015 -0.00157 0.00341 75 4YZ -0.00094 0.00234 0.00003 0.00141 -0.00208 76 6 C 1S 0.01086 -0.12406 -0.00159 -0.01850 0.01830 77 2S -0.02044 0.24030 0.00229 0.03920 -0.03721 78 2PX 0.05994 0.01729 -0.01256 -0.00339 0.09895 79 2PY 0.01281 -0.00611 -0.00202 -0.00931 0.00363 80 2PZ -0.08837 0.01766 -0.01310 0.06642 -0.12893 81 3S -0.02203 0.20612 0.00944 0.03294 -0.04397 82 3PX 0.00883 0.00465 0.00042 -0.00039 0.02479 83 3PY 0.00889 -0.00076 -0.00386 0.00028 0.00205 84 3PZ -0.01473 -0.00442 -0.00527 0.02657 -0.02901 85 4XX 0.00531 -0.00607 -0.00101 -0.00357 0.00625 86 4YY -0.00072 -0.00086 0.00021 0.00038 -0.00079 87 4ZZ -0.00201 -0.00172 -0.00001 0.00115 -0.00259 88 4XY -0.00477 -0.00293 0.00135 0.00055 -0.00322 89 4XZ -0.00215 -0.00642 0.00115 -0.00224 -0.00345 90 4YZ 0.00758 -0.00268 0.00114 -0.00256 0.00540 91 7 H 1S -0.05987 0.03642 -0.00757 0.03854 -0.07313 92 2S -0.01152 0.00205 -0.00198 0.01419 -0.02288 93 8 H 1S -0.05992 -0.03628 -0.00740 -0.03820 0.07343 94 2S -0.01152 -0.00199 -0.00197 -0.01407 0.02299 95 9 H 1S -0.00331 -0.07754 0.00175 -0.00799 0.01425 96 2S -0.00310 -0.01796 -0.00145 0.00039 0.00607 97 10 H 1S 0.06644 -0.04328 -0.01517 0.00968 -0.09069 98 2S 0.01578 -0.00806 -0.00406 0.00386 -0.03415 99 11 H 1S 0.06650 0.04327 -0.01549 -0.00945 0.09084 100 2S 0.01580 0.00806 -0.00417 -0.00374 0.03423 101 12 H 1S -0.00327 0.07761 0.00149 0.00663 -0.01490 102 2S -0.00309 0.01795 -0.00162 -0.00099 -0.00634 103 13 H 1S 0.07029 0.04289 -0.00454 -0.02191 0.09522 104 2S 0.01618 0.01047 0.00187 -0.01232 0.03470 105 14 H 1S 0.07024 -0.04297 -0.00436 0.02217 -0.09504 106 2S 0.01617 -0.01051 0.00189 0.01244 -0.03461 107 15 C 1S -0.01181 -0.00081 -0.12890 -0.00001 -0.00003 108 2S 0.02445 0.00171 0.27262 0.00002 0.00007 109 2PX -0.00431 -0.00001 -0.06833 -0.00070 -0.00038 110 2PY 0.00001 -0.02169 -0.00079 0.18780 0.06778 111 2PZ -0.00502 -0.00005 0.06003 0.00134 0.00040 112 3S 0.01954 0.00131 0.25589 0.00001 0.00008 113 3PX -0.00213 -0.00006 -0.02485 -0.00017 -0.00013 114 3PY -0.00001 -0.00315 -0.00030 0.05012 0.01824 115 3PZ -0.00015 0.00005 0.02486 0.00036 0.00010 116 4XX -0.00106 -0.00001 0.00138 -0.00008 -0.00003 117 4YY 0.00040 -0.00004 -0.01364 0.00023 0.00009 118 4ZZ -0.00039 0.00001 0.00214 -0.00014 -0.00006 119 4XY -0.00001 -0.00166 0.00002 0.01247 0.00406 120 4XZ -0.00003 0.00002 0.00745 0.00013 0.00005 121 4YZ 0.00001 0.00219 -0.00010 -0.01210 -0.00478 122 16 C 1S 0.00721 0.01646 -0.06746 -0.09613 -0.02977 123 2S -0.01436 -0.02996 0.13749 0.19831 0.05920 124 2PX 0.00401 -0.01609 0.09067 -0.01401 -0.00696 125 2PY -0.00531 0.01953 0.14956 -0.13394 -0.04074 126 2PZ -0.00854 -0.00075 -0.06957 -0.03345 0.00015 127 3S -0.01283 -0.04512 0.12390 0.19304 0.07576 128 3PX 0.00276 -0.00443 0.02668 0.01101 -0.00850 129 3PY -0.00024 -0.00508 0.02763 -0.02747 -0.00464 130 3PZ -0.00294 -0.00859 -0.01757 -0.01585 0.00766 131 4XX 0.00154 0.00070 -0.01357 -0.00296 -0.00149 132 4YY -0.00034 0.00109 0.00675 -0.00511 -0.00161 133 4ZZ -0.00047 0.00025 -0.00476 -0.00165 0.00033 134 4XY -0.00022 0.00155 -0.00817 0.00213 0.00121 135 4XZ -0.00015 -0.00061 0.00552 -0.00704 -0.00201 136 4YZ -0.00009 -0.00053 0.00684 0.00633 0.00078 137 17 C 1S 0.00723 -0.01519 -0.06757 0.09584 0.02960 138 2S -0.01442 0.02732 0.13772 -0.19770 -0.05884 139 2PX 0.00396 0.01666 0.09196 0.01499 0.00729 140 2PY 0.00544 0.02005 -0.14765 -0.13541 -0.04108 141 2PZ -0.00845 0.00134 -0.07179 0.03160 -0.00113 142 3S -0.01265 0.04335 0.12429 -0.19275 -0.07556 143 3PX 0.00274 0.00455 0.02697 -0.01083 0.00862 144 3PY 0.00020 -0.00507 -0.02727 -0.02820 -0.00457 145 3PZ -0.00288 0.00869 -0.01805 0.01546 -0.00797 146 4XX 0.00153 -0.00063 -0.01369 0.00288 0.00146 147 4YY -0.00034 -0.00114 0.00703 0.00500 0.00163 148 4ZZ -0.00047 -0.00016 -0.00491 0.00177 -0.00036 149 4XY 0.00024 0.00155 0.00789 0.00203 0.00118 150 4XZ -0.00015 0.00075 0.00570 0.00700 0.00200 151 4YZ 0.00010 -0.00053 -0.00660 0.00643 0.00083 152 18 H 1S 0.00380 0.00058 0.11918 0.00003 -0.00003 153 2S -0.00157 0.00015 0.03574 0.00002 -0.00003 154 19 H 1S 0.00021 -0.01999 0.04690 0.12892 0.03336 155 2S 0.00302 -0.01133 0.01275 0.05630 0.01290 156 20 H 1S 0.00017 0.01915 0.04706 -0.12911 -0.03326 157 2S 0.00302 0.01112 0.01282 -0.05640 -0.01293 158 21 H 1S 0.00945 0.00057 0.12072 -0.00004 0.00007 159 2S 0.00224 0.00014 0.03930 -0.00002 0.00002 160 22 O 1S -0.00301 0.01009 0.07048 -0.02787 -0.01133 161 2S 0.00643 -0.02168 -0.16409 0.06451 0.02417 162 2PX -0.01573 0.01746 -0.07865 -0.17015 -0.06561 163 2PY -0.00432 0.00767 -0.08544 -0.05030 -0.01880 164 2PZ 0.00470 -0.00612 0.06408 0.13866 0.04197 165 3S 0.01041 -0.03395 -0.21775 0.08721 0.04558 166 3PX -0.00662 0.00552 -0.03200 -0.08076 -0.02833 167 3PY -0.00271 0.00545 -0.04690 -0.02239 -0.01079 168 3PZ 0.00086 -0.00258 0.02659 0.06733 0.01680 169 4XX -0.00079 0.00157 -0.00008 -0.00595 -0.00277 170 4YY 0.00047 0.00014 0.00993 0.00335 0.00054 171 4ZZ -0.00037 0.00105 0.00068 -0.00269 -0.00145 172 4XY 0.00134 -0.00047 0.00233 0.00670 0.00233 173 4XZ -0.00027 -0.00005 -0.00064 0.00492 0.00081 174 4YZ -0.00048 0.00034 -0.00286 -0.00575 -0.00170 175 23 O 1S -0.00302 -0.01006 0.07045 0.02806 0.01137 176 2S 0.00645 0.02165 -0.16403 -0.06497 -0.02429 177 2PX -0.01578 -0.01915 -0.07947 0.17069 0.06557 178 2PY 0.00413 0.00795 0.08382 -0.04632 -0.01752 179 2PZ 0.00473 0.00765 0.06541 -0.13943 -0.04235 180 3S 0.01050 0.03380 -0.21767 -0.08777 -0.04551 181 3PX -0.00663 -0.00634 -0.03244 0.08105 0.02839 182 3PY 0.00266 0.00559 0.04623 -0.02045 -0.01020 183 3PZ 0.00088 0.00333 0.02732 -0.06769 -0.01706 184 4XX -0.00077 -0.00160 -0.00005 0.00583 0.00272 185 4YY 0.00044 -0.00007 0.00982 -0.00307 -0.00046 186 4ZZ -0.00036 -0.00104 0.00075 0.00253 0.00140 187 4XY -0.00135 -0.00062 -0.00243 0.00691 0.00237 188 4XZ -0.00030 0.00009 -0.00070 -0.00478 -0.00077 189 4YZ 0.00049 0.00048 0.00301 -0.00590 -0.00176 21 22 23 24 25 O O O O O Eigenvalues -- -0.58790 -0.52714 -0.50063 -0.49188 -0.47285 1 1 C 1S 0.05785 -0.01361 0.00173 0.00808 0.06650 2 2S -0.11657 0.02835 -0.00727 -0.01875 -0.13687 3 2PX 0.04067 -0.03200 -0.08226 0.03787 0.03250 4 2PY 0.12995 -0.00340 0.06803 -0.09880 -0.07821 5 2PZ -0.11407 0.07528 0.10054 -0.12145 -0.08194 6 3S -0.10261 0.03281 0.01426 -0.02326 -0.14145 7 3PX 0.01432 -0.00805 -0.03287 0.00702 0.01738 8 3PY 0.02970 0.00199 0.01839 -0.03072 -0.02318 9 3PZ -0.03625 0.02309 0.02386 -0.04324 -0.04252 10 4XX 0.00368 -0.00089 0.00169 -0.00022 0.00212 11 4YY -0.00373 0.00188 0.00051 -0.00242 0.00879 12 4ZZ 0.00640 -0.00084 0.00097 -0.00089 -0.00148 13 4XY 0.00230 -0.00081 0.00044 0.00026 0.00429 14 4XZ 0.00116 -0.00115 0.00084 0.00282 0.00555 15 4YZ -0.00631 0.00028 -0.00080 0.00198 -0.01061 16 2 C 1S 0.05777 -0.01355 0.00144 0.00787 -0.06651 17 2S -0.11644 0.02818 -0.00661 -0.01832 0.13693 18 2PX 0.04180 -0.03212 -0.08158 0.03704 -0.03176 19 2PY -0.12809 0.00222 -0.07056 0.10062 -0.07919 20 2PZ -0.11599 0.07522 0.09969 -0.12019 0.08084 21 3S -0.10248 0.03288 0.01426 -0.02262 0.14151 22 3PX 0.01451 -0.00815 -0.03268 0.00681 -0.01711 23 3PY -0.02914 -0.00216 -0.01931 0.03140 -0.02381 24 3PZ -0.03666 0.02305 0.02403 -0.04282 0.04218 25 4XX 0.00371 -0.00090 0.00169 -0.00022 -0.00221 26 4YY -0.00392 0.00188 0.00045 -0.00240 -0.00846 27 4ZZ 0.00656 -0.00085 0.00101 -0.00092 0.00121 28 4XY -0.00223 0.00080 -0.00044 -0.00028 0.00443 29 4XZ 0.00108 -0.00112 0.00080 0.00282 -0.00539 30 4YZ 0.00615 -0.00025 0.00077 -0.00198 -0.01084 31 3 C 1S -0.10154 0.01291 0.00114 0.01354 0.06070 32 2S 0.20473 -0.02659 0.00021 -0.02983 -0.12581 33 2PX -0.00597 -0.01698 -0.04191 -0.00510 0.01695 34 2PY -0.07349 -0.04785 -0.12115 0.15817 0.11614 35 2PZ -0.00964 -0.02281 -0.03112 -0.00806 0.08068 36 3S 0.19240 -0.02819 -0.00745 -0.03414 -0.13822 37 3PX -0.00443 -0.01208 -0.01399 -0.00708 0.00518 38 3PY -0.03082 -0.02265 -0.05369 0.06474 0.04900 39 3PZ -0.01365 -0.00945 -0.00855 -0.00527 0.04337 40 4XX -0.00797 0.00081 0.00239 0.00154 0.00701 41 4YY 0.00379 -0.00033 0.00159 -0.00179 -0.01089 42 4ZZ -0.00804 0.00297 0.00141 -0.00051 0.01095 43 4XY 0.00194 0.00012 -0.00134 -0.00062 -0.00216 44 4XZ 0.00045 0.00121 -0.00070 0.00181 -0.00420 45 4YZ 0.00024 -0.00029 -0.00215 0.00043 0.00024 46 4 C 1S 0.04103 -0.00113 -0.00354 0.00094 -0.04748 47 2S -0.08273 0.00134 0.00724 -0.00126 0.09573 48 2PX -0.08610 0.00767 0.03210 -0.06934 0.09833 49 2PY -0.08221 -0.01518 -0.04626 0.07995 -0.03571 50 2PZ 0.06345 -0.05639 -0.08821 0.03883 -0.04601 51 3S -0.08365 0.00562 0.01460 -0.00489 0.13176 52 3PX -0.02822 -0.00164 0.01115 -0.02718 0.04102 53 3PY -0.02429 -0.00512 -0.01978 0.03215 -0.01573 54 3PZ 0.02123 -0.01761 -0.03545 0.01705 -0.02014 55 4XX 0.00392 -0.00077 -0.00001 -0.00090 0.00035 56 4YY -0.00227 -0.00001 0.00067 -0.00023 -0.00804 57 4ZZ 0.00117 0.00130 0.00218 -0.00207 0.00381 58 4XY 0.00385 0.00081 0.00173 -0.00246 -0.00883 59 4XZ -0.00657 0.00229 0.00349 -0.00367 0.00548 60 4YZ -0.00325 0.00001 -0.00074 0.00206 0.00456 61 5 C 1S 0.04077 -0.00097 -0.00344 0.00099 0.04744 62 2S -0.08220 0.00102 0.00704 -0.00135 -0.09563 63 2PX -0.08676 0.00753 0.03149 -0.06867 -0.09818 64 2PY 0.08081 0.01595 0.04772 -0.08112 -0.03753 65 2PZ 0.06464 -0.05609 -0.08764 0.03766 0.04550 66 3S -0.08305 0.00525 0.01451 -0.00517 -0.13181 67 3PX -0.02837 -0.00172 0.01088 -0.02694 -0.04088 68 3PY 0.02384 0.00536 0.02034 -0.03249 -0.01653 69 3PZ 0.02162 -0.01740 -0.03517 0.01652 0.01990 70 4XX 0.00399 -0.00076 0.00003 -0.00094 -0.00021 71 4YY -0.00243 0.00001 0.00064 -0.00012 0.00780 72 4ZZ 0.00126 0.00130 0.00219 -0.00213 -0.00371 73 4XY -0.00368 -0.00086 -0.00180 0.00248 -0.00884 74 4XZ -0.00665 0.00227 0.00345 -0.00361 -0.00565 75 4YZ 0.00313 0.00000 0.00074 -0.00206 0.00469 76 6 C 1S -0.10156 0.01279 0.00111 0.01349 -0.06060 77 2S 0.20480 -0.02625 0.00037 -0.02976 0.12557 78 2PX -0.00623 -0.01734 -0.04330 -0.00377 -0.01803 79 2PY 0.07363 0.04868 0.12160 -0.15755 0.11671 80 2PZ -0.00874 -0.02194 -0.02992 -0.01068 -0.07930 81 3S 0.19244 -0.02829 -0.00787 -0.03404 0.13812 82 3PX -0.00464 -0.01220 -0.01452 -0.00652 -0.00562 83 3PY 0.03109 0.02299 0.05407 -0.06484 0.04938 84 3PZ -0.01325 -0.00908 -0.00797 -0.00619 -0.04292 85 4XX -0.00792 0.00076 0.00239 0.00153 -0.00695 86 4YY 0.00377 -0.00030 0.00159 -0.00175 0.01082 87 4ZZ -0.00804 0.00299 0.00144 -0.00054 -0.01093 88 4XY -0.00208 -0.00017 0.00135 0.00060 -0.00240 89 4XZ 0.00041 0.00120 -0.00067 0.00183 0.00419 90 4YZ -0.00004 0.00021 0.00216 -0.00044 0.00064 91 7 H 1S -0.06460 0.04640 0.07287 -0.08933 -0.13004 92 2S -0.02656 0.02829 0.05500 -0.05683 -0.07895 93 8 H 1S -0.06455 0.04627 0.07326 -0.08917 0.12993 94 2S -0.02658 0.02821 0.05507 -0.05677 0.07884 95 9 H 1S 0.11531 0.01626 0.06574 -0.09253 -0.13084 96 2S 0.04972 0.01286 0.04020 -0.05355 -0.08095 97 10 H 1S -0.04457 -0.00248 0.01134 -0.04119 0.08888 98 2S -0.02048 0.00018 0.00801 -0.02956 0.05340 99 11 H 1S -0.04429 -0.00262 0.01114 -0.04128 -0.08899 100 2S -0.02039 0.00009 0.00788 -0.02961 -0.05350 101 12 H 1S 0.11533 0.01679 0.06606 -0.09213 0.13052 102 2S 0.04967 0.01326 0.04038 -0.05310 0.08072 103 13 H 1S -0.04296 0.03348 0.05402 -0.03160 -0.06959 104 2S -0.02030 0.02775 0.03502 -0.02087 -0.03858 105 14 H 1S -0.04315 0.03366 0.05406 -0.03156 0.06954 106 2S -0.02034 0.02776 0.03504 -0.02081 0.03853 107 15 C 1S -0.00180 -0.01364 -0.00434 -0.00363 0.00007 108 2S 0.00472 0.03053 0.00854 0.00729 -0.00015 109 2PX -0.01457 -0.17861 0.18571 0.06914 -0.00052 110 2PY 0.00103 -0.00095 -0.00046 -0.00180 0.08526 111 2PZ 0.00827 0.06640 0.23154 0.23383 -0.00042 112 3S 0.00627 0.04222 0.01017 0.01924 -0.00018 113 3PX -0.00628 -0.06480 0.07683 0.03082 -0.00022 114 3PY 0.00027 -0.00028 -0.00018 -0.00073 0.03357 115 3PZ 0.00466 0.01558 0.09200 0.09735 -0.00012 116 4XX -0.00086 -0.00194 -0.00407 -0.00475 -0.00002 117 4YY 0.00121 -0.00228 -0.00258 -0.00137 0.00013 118 4ZZ -0.00088 0.00081 0.00634 0.00505 -0.00010 119 4XY 0.00005 -0.00008 0.00002 -0.00009 0.00335 120 4XZ 0.00174 0.01347 -0.00016 0.00645 0.00002 121 4YZ -0.00004 0.00002 -0.00009 -0.00001 -0.00352 122 16 C 1S 0.01266 -0.00736 -0.00076 -0.00033 0.00069 123 2S -0.02863 0.01432 0.00125 -0.00014 0.00103 124 2PX 0.02821 0.06556 0.01830 0.06339 -0.06282 125 2PY -0.06014 -0.21523 -0.00140 -0.08656 0.00474 126 2PZ 0.00920 -0.14384 0.07579 0.02379 0.03160 127 3S -0.01374 0.03304 0.00148 0.00988 -0.00685 128 3PX 0.00767 0.01749 0.01726 0.02805 -0.02144 129 3PY -0.01802 -0.06536 -0.00226 -0.02574 0.00612 130 3PZ 0.00720 -0.04815 0.03364 0.01527 0.00044 131 4XX 0.00196 -0.00163 -0.00435 -0.00371 0.00245 132 4YY -0.00121 0.00175 -0.00020 -0.00028 -0.00173 133 4ZZ 0.00183 0.00360 0.00440 0.00571 -0.00096 134 4XY 0.00084 0.00457 0.00014 0.00567 0.00691 135 4XZ 0.00143 0.00120 -0.00329 -0.00048 -0.00356 136 4YZ -0.00091 0.00027 -0.00053 0.00034 -0.00343 137 17 C 1S 0.01363 -0.00722 -0.00069 -0.00037 -0.00052 138 2S -0.03069 0.01401 0.00097 0.00003 -0.00145 139 2PX 0.02832 0.06396 0.01888 0.06205 0.06362 140 2PY 0.05879 0.21770 0.00030 0.08680 0.00540 141 2PZ 0.01052 -0.14088 0.07595 0.02513 -0.03084 142 3S -0.01570 0.03268 0.00196 0.00940 0.00662 143 3PX 0.00756 0.01711 0.01754 0.02761 0.02170 144 3PY 0.01767 0.06643 0.00168 0.02612 0.00629 145 3PZ 0.00774 -0.04725 0.03399 0.01552 -0.00004 146 4XX 0.00202 -0.00159 -0.00435 -0.00359 -0.00249 147 4YY -0.00121 0.00169 -0.00022 -0.00036 0.00189 148 4ZZ 0.00189 0.00360 0.00442 0.00569 0.00087 149 4XY -0.00077 -0.00459 -0.00007 -0.00577 0.00682 150 4XZ 0.00153 0.00116 -0.00324 -0.00060 0.00376 151 4YZ 0.00094 -0.00031 0.00043 -0.00044 -0.00339 152 18 H 1S 0.00137 0.03253 0.13893 0.12727 -0.00069 153 2S -0.00328 0.03041 0.08882 0.07521 -0.00051 154 19 H 1S 0.00937 0.13783 -0.01880 0.02920 -0.03089 155 2S 0.00631 0.08820 -0.00722 0.01955 -0.02529 156 20 H 1S 0.00801 0.13780 -0.01893 0.02908 0.03043 157 2S 0.00573 0.08814 -0.00725 0.01940 0.02493 158 21 H 1S 0.00655 0.08812 -0.11901 -0.06370 0.00015 159 2S 0.00327 0.05503 -0.07494 -0.03738 0.00011 160 22 O 1S -0.00851 -0.02460 0.00666 -0.01384 0.00283 161 2S 0.02096 0.05575 -0.01547 0.03146 -0.00568 162 2PX -0.00493 -0.03873 0.12089 0.08236 -0.08005 163 2PY 0.02876 0.17257 -0.00303 0.10068 -0.01348 164 2PZ 0.01354 -0.03779 0.11686 0.08927 0.06941 165 3S 0.02333 0.08268 -0.02259 0.05014 -0.01716 166 3PX -0.00561 -0.02603 0.06980 0.04455 -0.04326 167 3PY 0.01726 0.10228 -0.00263 0.06007 -0.00505 168 3PZ 0.00830 -0.01762 0.06937 0.05363 0.03578 169 4XX 0.00160 0.00583 0.00036 0.00363 0.00001 170 4YY -0.00194 -0.01466 0.00002 -0.00855 0.00139 171 4ZZ 0.00069 0.00679 0.00046 0.00316 0.00038 172 4XY 0.00237 0.01048 -0.00825 -0.00233 0.00351 173 4XZ 0.00023 -0.00428 0.00140 -0.00086 0.00043 174 4YZ -0.00182 -0.00240 -0.00840 -0.00899 -0.00278 175 23 O 1S -0.00826 -0.02458 0.00663 -0.01381 -0.00293 176 2S 0.02038 0.05571 -0.01544 0.03140 0.00593 177 2PX -0.00263 -0.03663 0.12143 0.08260 0.07929 178 2PY -0.02958 -0.17242 0.00221 -0.10102 -0.01149 179 2PZ 0.01126 -0.04076 0.11606 0.08862 -0.06932 180 3S 0.02258 0.08261 -0.02238 0.04992 0.01747 181 3PX -0.00447 -0.02484 0.07010 0.04474 0.04276 182 3PY -0.01768 -0.10228 0.00217 -0.06037 -0.00399 183 3PZ 0.00714 -0.01933 0.06895 0.05317 -0.03571 184 4XX 0.00169 0.00599 0.00024 0.00360 -0.00007 185 4YY -0.00206 -0.01488 -0.00008 -0.00872 -0.00123 186 4ZZ 0.00076 0.00685 0.00067 0.00339 -0.00048 187 4XY -0.00226 -0.01018 0.00825 0.00245 0.00349 188 4XZ 0.00012 -0.00445 0.00143 -0.00089 -0.00033 189 4YZ 0.00170 0.00198 0.00837 0.00882 -0.00281 26 27 28 29 30 O O O O O Eigenvalues -- -0.45518 -0.44297 -0.42537 -0.41043 -0.39845 1 1 C 1S 0.00318 0.02232 0.00003 -0.00499 0.00824 2 2S -0.00841 -0.04639 -0.00136 0.00969 -0.02221 3 2PX 0.03906 0.03193 0.02105 0.01188 -0.09386 4 2PY 0.06005 -0.02650 -0.02510 0.17889 0.01207 5 2PZ -0.00854 -0.05424 0.05871 -0.16662 0.17619 6 3S -0.00465 -0.06630 0.00395 0.01751 -0.02963 7 3PX 0.01899 0.00385 0.01311 -0.00085 -0.02860 8 3PY 0.01639 -0.01619 -0.00989 0.06587 0.03328 9 3PZ -0.00339 -0.00669 0.02051 -0.06496 0.03084 10 4XX 0.00230 0.00104 0.00125 -0.00236 -0.00038 11 4YY -0.00093 0.00220 0.00039 -0.00272 0.00814 12 4ZZ -0.00079 -0.00146 -0.00132 0.00317 -0.00281 13 4XY -0.00024 0.00320 -0.00072 0.00056 -0.00665 14 4XZ -0.00206 0.00184 -0.00254 0.00232 0.00142 15 4YZ -0.00153 -0.00544 0.00003 -0.00156 0.01034 16 2 C 1S 0.00312 -0.02222 -0.00002 -0.00495 -0.00842 17 2S -0.00833 0.04623 -0.00126 0.00962 0.02264 18 2PX 0.03971 -0.03182 0.02060 0.01383 0.09449 19 2PY -0.05960 -0.02939 0.02442 -0.17640 0.01716 20 2PZ -0.00954 0.05398 0.05930 -0.16950 -0.17673 21 3S -0.00452 0.06587 0.00393 0.01745 0.03029 22 3PX 0.01913 -0.00372 0.01291 -0.00014 0.02868 23 3PY -0.01608 -0.01686 0.00967 -0.06495 0.03447 24 3PZ -0.00359 0.00664 0.02081 -0.06598 -0.03061 25 4XX 0.00229 -0.00106 0.00123 -0.00235 0.00047 26 4YY -0.00099 -0.00204 0.00040 -0.00276 -0.00843 27 4ZZ -0.00076 0.00137 -0.00132 0.00320 0.00299 28 4XY 0.00029 0.00324 0.00079 -0.00061 -0.00654 29 4XZ -0.00207 -0.00177 -0.00252 0.00229 -0.00158 30 4YZ 0.00151 -0.00550 -0.00004 0.00151 0.01016 31 3 C 1S 0.00126 0.02563 0.00171 0.00212 -0.02577 32 2S -0.00045 -0.05212 -0.00263 -0.00347 0.06172 33 2PX 0.03964 -0.03009 0.07137 -0.15991 0.06582 34 2PY -0.02092 0.02271 -0.00745 0.01740 0.26918 35 2PZ 0.08428 -0.00505 -0.03055 0.21088 0.07745 36 3S -0.01169 -0.08140 -0.00979 -0.01772 0.08117 37 3PX 0.01855 -0.00980 0.02658 -0.05696 0.02363 38 3PY -0.01662 -0.00082 -0.01090 -0.00107 0.07431 39 3PZ 0.03515 -0.01711 -0.00704 0.06819 0.03395 40 4XX 0.00490 0.00081 0.00152 -0.00324 0.00230 41 4YY -0.00159 -0.00317 -0.00057 -0.00211 -0.01242 42 4ZZ -0.00330 0.00603 -0.00110 0.00473 0.00233 43 4XY 0.00221 -0.00114 0.00229 -0.00445 0.00002 44 4XZ 0.00166 0.00083 0.00123 0.00177 -0.00055 45 4YZ 0.00267 -0.00097 -0.00049 0.00357 0.00217 46 4 C 1S -0.00088 -0.00452 0.00285 0.00587 -0.00811 47 2S 0.00146 0.00731 -0.00677 -0.01373 0.01331 48 2PX 0.19260 0.00357 0.02347 0.15251 -0.04467 49 2PY -0.00733 0.00000 -0.03956 0.11667 0.01398 50 2PZ 0.18067 -0.05783 0.11824 -0.12622 0.13503 51 3S 0.00596 0.02012 -0.00408 -0.02497 0.06395 52 3PX 0.08522 -0.00852 0.00463 0.06452 -0.01720 53 3PY -0.00361 0.00983 -0.01563 0.05876 0.04054 54 3PZ 0.08141 -0.02049 0.05637 -0.05412 0.06629 55 4XX 0.00804 -0.00092 0.00450 -0.00120 0.00367 56 4YY -0.00002 -0.00152 -0.00119 0.00111 -0.00512 57 4ZZ -0.00663 0.00137 -0.00396 0.00289 -0.00070 58 4XY -0.00093 -0.00070 0.00023 -0.00201 -0.00042 59 4XZ 0.00396 0.00205 0.00066 0.00426 -0.00577 60 4YZ -0.00198 0.00447 -0.00125 0.00101 -0.00666 61 5 C 1S -0.00082 0.00453 0.00291 0.00587 0.00824 62 2S 0.00132 -0.00735 -0.00688 -0.01374 -0.01357 63 2PX 0.19255 -0.00244 0.02304 0.15355 0.04503 64 2PY 0.00654 -0.00116 0.03809 -0.11348 0.01764 65 2PZ 0.18074 0.05824 0.11928 -0.12842 -0.13554 66 3S 0.00582 -0.01996 -0.00417 -0.02502 -0.06456 67 3PX 0.08515 0.00881 0.00447 0.06497 0.01718 68 3PY 0.00322 0.00949 0.01487 -0.05735 0.04210 69 3PZ 0.08146 0.02078 0.05688 -0.05519 -0.06592 70 4XX 0.00801 0.00097 0.00451 -0.00125 -0.00366 71 4YY -0.00004 0.00140 -0.00121 0.00116 0.00523 72 4ZZ -0.00658 -0.00129 -0.00394 0.00288 0.00061 73 4XY 0.00096 -0.00066 -0.00019 0.00192 -0.00059 74 4XZ 0.00396 -0.00206 0.00063 0.00431 0.00584 75 4YZ 0.00213 0.00452 0.00134 -0.00104 -0.00654 76 6 C 1S 0.00128 -0.02570 0.00159 0.00221 0.02578 77 2S -0.00043 0.05227 -0.00229 -0.00372 -0.06180 78 2PX 0.03940 0.02961 0.07169 -0.16019 -0.06819 79 2PY 0.02061 0.02338 0.00860 -0.02156 0.26991 80 2PZ 0.08450 0.00640 -0.03033 0.21041 -0.07357 81 3S -0.01196 0.08178 -0.00972 -0.01788 -0.08102 82 3PX 0.01847 0.00957 0.02667 -0.05726 -0.02420 83 3PY 0.01652 -0.00071 0.01145 -0.00045 0.07492 84 3PZ 0.03530 0.01768 -0.00683 0.06813 -0.03327 85 4XX 0.00492 -0.00077 0.00153 -0.00330 -0.00230 86 4YY -0.00152 0.00316 -0.00059 -0.00195 0.01238 87 4ZZ -0.00338 -0.00607 -0.00110 0.00466 -0.00228 88 4XY -0.00217 -0.00116 -0.00229 0.00443 -0.00012 89 4XZ 0.00165 -0.00084 0.00119 0.00188 0.00056 90 4YZ -0.00263 -0.00079 0.00050 -0.00366 0.00234 91 7 H 1S 0.00125 -0.06433 0.01451 -0.02290 0.10617 92 2S 0.00476 -0.05009 0.01407 -0.02153 0.10335 93 8 H 1S 0.00119 0.06488 0.01475 -0.02322 -0.10711 94 2S 0.00465 0.05054 0.01424 -0.02180 -0.10430 95 9 H 1S 0.00247 -0.03532 -0.00097 -0.01327 -0.15180 96 2S 0.00086 -0.02432 -0.00375 -0.01252 -0.15337 97 10 H 1S 0.13504 -0.00503 0.04185 0.02933 0.00762 98 2S 0.09988 -0.00075 0.03676 0.02957 0.00313 99 11 H 1S 0.13501 0.00565 0.04187 0.02918 -0.00736 100 2S 0.09988 0.00130 0.03675 0.02948 -0.00293 101 12 H 1S 0.00282 0.03556 -0.00080 -0.01318 0.15196 102 2S 0.00118 0.02440 -0.00368 -0.01239 0.15330 103 13 H 1S -0.10555 -0.04224 -0.06056 0.03901 0.07377 104 2S -0.08134 -0.04117 -0.04111 0.04042 0.06091 105 14 H 1S -0.10552 0.04184 -0.06020 0.03861 -0.07312 106 2S -0.08136 0.04079 -0.04086 0.04003 -0.06015 107 15 C 1S -0.01851 -0.00013 0.01926 0.01070 -0.00023 108 2S 0.03988 0.00028 -0.03893 -0.02336 0.00055 109 2PX -0.06721 -0.00038 0.28525 0.04026 0.00099 110 2PY -0.00056 -0.20330 0.00105 0.00068 -0.03633 111 2PZ 0.15617 -0.00090 -0.06776 -0.05681 -0.00113 112 3S 0.04836 0.00037 -0.05156 -0.02395 0.00057 113 3PX -0.02759 -0.00008 0.10739 0.01542 0.00043 114 3PY -0.00016 -0.09601 0.00034 0.00024 -0.01099 115 3PZ 0.06102 -0.00046 -0.02935 -0.01820 -0.00051 116 4XX 0.00353 0.00012 -0.02055 -0.00476 0.00004 117 4YY -0.01489 -0.00029 0.02795 0.01228 -0.00011 118 4ZZ 0.00961 0.00015 -0.00649 -0.00665 0.00005 119 4XY 0.00009 -0.00618 -0.00020 -0.00007 -0.00068 120 4XZ 0.00518 -0.00004 -0.00814 -0.00008 -0.00009 121 4YZ -0.00022 0.00892 0.00028 0.00016 0.00321 122 16 C 1S -0.01650 -0.03451 0.00140 -0.00266 -0.01385 123 2S 0.03802 0.06831 -0.00545 0.00156 0.02178 124 2PX -0.08025 0.14812 0.11851 0.07656 0.01639 125 2PY -0.02741 -0.06142 0.01150 0.03076 -0.01484 126 2PZ -0.00532 -0.17517 -0.17380 -0.04173 -0.03440 127 3S 0.04298 0.11449 -0.00757 0.01636 0.09483 128 3PX -0.03745 0.05114 0.04032 0.02747 -0.00059 129 3PY -0.01640 0.00326 0.00622 0.00862 0.03010 130 3PZ -0.00502 -0.05143 -0.07011 -0.01175 -0.00208 131 4XX -0.00319 -0.01107 -0.00596 -0.00599 -0.00083 132 4YY 0.00114 0.00330 0.00264 0.00183 -0.00163 133 4ZZ -0.00077 0.00326 0.00457 0.00267 -0.00003 134 4XY 0.00156 -0.01574 -0.00615 -0.00021 -0.00128 135 4XZ -0.00264 0.00503 0.00195 0.00319 0.00055 136 4YZ -0.00168 0.01971 0.00456 0.00085 0.00510 137 17 C 1S -0.01665 0.03433 0.00168 -0.00269 0.01403 138 2S 0.03822 -0.06791 -0.00605 0.00167 -0.02216 139 2PX -0.07938 -0.14868 0.11753 0.07691 -0.01710 140 2PY 0.02720 -0.06515 -0.00847 -0.02948 -0.01262 141 2PZ -0.00625 0.17528 -0.17293 -0.04208 0.03423 142 3S 0.04396 -0.11402 -0.00821 0.01634 -0.09543 143 3PX -0.03736 -0.05163 0.04008 0.02745 -0.00001 144 3PY 0.01586 0.00218 -0.00504 -0.00829 0.03102 145 3PZ -0.00478 0.05182 -0.06983 -0.01181 0.00244 146 4XX -0.00327 0.01132 -0.00599 -0.00601 0.00099 147 4YY 0.00113 -0.00402 0.00282 0.00185 0.00139 148 4ZZ -0.00071 -0.00283 0.00443 0.00270 0.00024 149 4XY -0.00143 -0.01556 0.00593 0.00010 -0.00111 150 4XZ -0.00264 -0.00545 0.00203 0.00321 -0.00071 151 4YZ 0.00156 0.01971 -0.00444 -0.00084 0.00507 152 18 H 1S 0.10160 0.00036 -0.03978 -0.04660 -0.00015 153 2S 0.06884 0.00023 -0.02568 -0.03991 -0.00019 154 19 H 1S 0.00926 0.17203 0.08860 0.02012 0.03440 155 2S -0.00707 0.13814 0.06951 0.01241 0.02567 156 20 H 1S 0.01051 -0.17252 0.08748 0.02020 -0.03346 157 2S -0.00581 -0.13868 0.06867 0.01256 -0.02487 158 21 H 1S 0.03537 0.00079 -0.18344 -0.02950 -0.00008 159 2S 0.02235 0.00057 -0.14292 -0.01985 -0.00018 160 22 O 1S 0.01258 -0.01416 -0.01935 -0.01181 -0.00394 161 2S -0.02740 0.03219 0.04252 0.02465 0.00554 162 2PX 0.09445 0.21278 -0.17957 -0.08050 0.04034 163 2PY 0.03598 0.03405 -0.04047 0.02839 0.02640 164 2PZ -0.05621 -0.12946 0.14637 0.07761 0.00656 165 3S -0.05799 0.06744 0.08747 0.05209 0.02958 166 3PX 0.04938 0.11173 -0.09739 -0.04528 0.02903 167 3PY 0.01947 0.01113 -0.02048 0.02226 0.01289 168 3PZ -0.02727 -0.06283 0.08236 0.04810 0.00630 169 4XX 0.00301 0.00041 -0.00905 -0.00118 -0.00031 170 4YY -0.00256 -0.00201 0.00357 -0.00228 -0.00210 171 4ZZ 0.00406 -0.00370 -0.00006 -0.00118 -0.00183 172 4XY -0.00335 -0.00876 0.00590 0.00354 -0.00139 173 4XZ -0.00312 0.00139 0.00252 0.00192 0.00111 174 4YZ 0.00113 0.00532 -0.00688 -0.00304 0.00004 175 23 O 1S 0.01248 0.01437 -0.01924 -0.01186 0.00458 176 2S -0.02720 -0.03267 0.04225 0.02476 -0.00687 177 2PX 0.09646 -0.21150 -0.18125 -0.08032 -0.03962 178 2PY -0.03453 0.02982 0.03703 -0.03043 0.02966 179 2PZ -0.05798 0.12864 0.14784 0.07695 -0.00699 180 3S -0.05732 -0.06834 0.08694 0.05230 -0.03236 181 3PX 0.05049 -0.11096 -0.09824 -0.04516 -0.02845 182 3PY -0.01862 0.00897 0.01855 -0.02348 0.01503 183 3PZ -0.02819 0.06228 0.08310 0.04759 -0.00663 184 4XX 0.00296 -0.00020 -0.00895 -0.00112 0.00032 185 4YY -0.00250 0.00170 0.00332 -0.00242 0.00234 186 4ZZ 0.00399 0.00384 0.00013 -0.00110 0.00181 187 4XY 0.00354 -0.00872 -0.00611 -0.00356 -0.00136 188 4XZ -0.00306 -0.00159 0.00236 0.00184 -0.00111 189 4YZ -0.00132 0.00521 0.00699 0.00303 0.00001 31 32 33 34 35 O O O O O Eigenvalues -- -0.39205 -0.38399 -0.35898 -0.35403 -0.34291 1 1 C 1S -0.01801 0.00574 0.00686 -0.00713 -0.00686 2 2S 0.04186 -0.01139 -0.00825 0.01762 0.01504 3 2PX 0.07050 0.01106 0.02368 0.11824 0.00468 4 2PY -0.17612 0.16620 0.00573 0.07919 0.00261 5 2PZ -0.12206 0.02699 0.04854 -0.00865 -0.02047 6 3S 0.06649 -0.02215 -0.08047 0.00438 0.02785 7 3PX 0.02774 0.01453 0.01153 0.06335 0.00618 8 3PY -0.04776 0.05092 0.02035 0.02673 0.00092 9 3PZ -0.04562 0.01217 0.04595 0.00459 -0.01433 10 4XX -0.00321 0.00213 0.00143 0.00064 -0.00111 11 4YY 0.00520 -0.00328 0.00434 -0.00076 -0.00251 12 4ZZ -0.00770 0.00548 -0.00311 -0.00096 0.00161 13 4XY 0.00140 -0.00135 0.00214 -0.00180 0.00002 14 4XZ 0.00460 -0.00506 -0.00202 -0.00498 -0.00104 15 4YZ -0.00212 0.00039 0.00176 -0.00119 -0.00041 16 2 C 1S -0.01806 0.00569 -0.00679 -0.00717 0.00693 17 2S 0.04195 -0.01127 0.00801 0.01769 -0.01520 18 2PX 0.06739 0.01171 -0.02410 0.11946 -0.00554 19 2PY 0.17822 -0.16652 0.00540 -0.07807 0.00226 20 2PZ -0.11745 0.02520 -0.04849 -0.01040 0.02046 21 3S 0.06595 -0.02260 0.08040 0.00457 -0.02781 22 3PX 0.02667 0.01453 -0.01205 0.06367 -0.00664 23 3PY 0.04808 -0.05120 0.02066 -0.02612 0.00063 24 3PZ -0.04426 0.01182 -0.04578 0.00416 0.01427 25 4XX -0.00321 0.00208 -0.00145 0.00061 0.00111 26 4YY 0.00517 -0.00327 -0.00438 -0.00077 0.00252 27 4ZZ -0.00766 0.00550 0.00316 -0.00096 -0.00160 28 4XY -0.00144 0.00154 0.00211 0.00186 -0.00004 29 4XZ 0.00459 -0.00501 0.00204 -0.00495 0.00107 30 4YZ 0.00223 -0.00063 0.00163 0.00120 -0.00035 31 3 C 1S -0.00028 -0.00519 -0.00427 -0.00877 0.00800 32 2S 0.00023 0.01227 0.01196 0.02290 -0.02127 33 2PX -0.01450 0.00779 -0.07789 0.09625 0.00236 34 2PY -0.02572 0.03997 0.10727 0.02558 -0.06636 35 2PZ 0.03529 0.05156 -0.04596 0.08589 0.02198 36 3S -0.00283 0.01546 -0.01281 0.00959 0.00256 37 3PX 0.01528 0.00037 -0.05412 0.05119 0.01376 38 3PY -0.01322 -0.00010 0.01581 0.00459 -0.01939 39 3PZ -0.01707 0.02275 -0.04479 0.05525 0.01679 40 4XX -0.00143 -0.00411 -0.00063 -0.00657 0.00371 41 4YY 0.00228 -0.00292 -0.00483 -0.00481 0.00272 42 4ZZ 0.00003 0.00371 0.00549 0.00587 -0.00439 43 4XY -0.00418 0.00549 -0.00246 0.00146 0.00002 44 4XZ 0.00068 -0.00060 -0.00181 -0.00279 0.00219 45 4YZ 0.00978 -0.00437 -0.00149 0.00200 0.00055 46 4 C 1S 0.01619 -0.01280 -0.00666 0.00089 0.00456 47 2S -0.03501 0.02973 0.01218 -0.00494 -0.00443 48 2PX 0.08095 -0.09633 -0.14340 -0.07058 0.12642 49 2PY -0.17147 0.17319 0.00395 -0.08488 -0.00065 50 2PZ -0.11189 0.00880 -0.15546 -0.07387 0.09032 51 3S -0.07077 0.03647 0.04801 0.00482 -0.04563 52 3PX 0.04931 -0.04670 -0.06477 -0.03745 0.07281 53 3PY -0.06697 0.07917 0.01995 -0.03994 -0.01399 54 3PZ -0.04624 0.00814 -0.06122 -0.03127 0.03916 55 4XX 0.00132 -0.00743 -0.00528 -0.00701 0.00582 56 4YY -0.00558 0.00524 -0.00263 -0.00310 0.00143 57 4ZZ 0.00932 -0.00158 0.00738 0.01022 -0.00515 58 4XY 0.00034 -0.00026 0.00803 -0.00013 -0.00736 59 4XZ 0.00259 -0.00387 -0.00392 -0.00349 0.00431 60 4YZ 0.00066 0.00049 0.01164 -0.00025 -0.00659 61 5 C 1S 0.01618 -0.01275 0.00670 0.00093 -0.00453 62 2S -0.03497 0.02967 -0.01224 -0.00508 0.00444 63 2PX 0.07977 -0.09374 0.14314 -0.07428 -0.12584 64 2PY 0.17363 -0.17416 0.00421 0.08528 -0.00109 65 2PZ -0.10663 0.00856 0.15519 -0.07450 -0.08991 66 3S -0.07029 0.03644 -0.04816 0.00487 0.04529 67 3PX 0.04904 -0.04539 0.06451 -0.03950 -0.07229 68 3PY 0.06770 -0.07981 0.02027 0.03994 -0.01438 69 3PZ -0.04375 0.00825 0.06122 -0.03162 -0.03921 70 4XX 0.00140 -0.00737 0.00517 -0.00714 -0.00565 71 4YY -0.00559 0.00528 0.00245 -0.00308 -0.00136 72 4ZZ 0.00926 -0.00164 -0.00705 0.01030 0.00494 73 4XY -0.00025 0.00025 0.00801 -0.00006 -0.00735 74 4XZ 0.00253 -0.00388 0.00392 -0.00357 -0.00432 75 4YZ -0.00071 -0.00027 0.01184 -0.00011 -0.00674 76 6 C 1S -0.00069 -0.00537 0.00420 -0.00899 -0.00798 77 2S 0.00134 0.01286 -0.01181 0.02329 0.02121 78 2PX -0.01302 0.00973 0.07737 0.09679 -0.00233 79 2PY 0.02306 -0.04034 0.10749 -0.02566 -0.06588 80 2PZ 0.03714 0.05211 0.04762 0.08424 -0.02316 81 3S -0.00219 0.01538 0.01302 0.01020 -0.00240 82 3PX 0.01602 0.00128 0.05432 0.05107 -0.01375 83 3PY 0.01371 0.00063 0.01558 -0.00484 -0.01924 84 3PZ -0.01624 0.02320 0.04511 0.05444 -0.01747 85 4XX -0.00148 -0.00403 0.00061 -0.00667 -0.00370 86 4YY 0.00253 -0.00305 0.00483 -0.00474 -0.00270 87 4ZZ -0.00024 0.00376 -0.00553 0.00584 0.00438 88 4XY 0.00408 -0.00557 -0.00248 -0.00140 0.00006 89 4XZ 0.00081 -0.00073 0.00172 -0.00286 -0.00218 90 4YZ -0.00980 0.00421 -0.00128 -0.00213 0.00045 91 7 H 1S -0.11559 0.06085 0.01307 0.00164 -0.00212 92 2S -0.11364 0.06068 0.00472 0.00695 -0.00117 93 8 H 1S -0.11402 0.06143 -0.01282 0.00115 0.00223 94 2S -0.11226 0.06112 -0.00446 0.00635 0.00120 95 9 H 1S 0.01937 -0.02435 -0.05834 -0.02628 0.03369 96 2S 0.01509 -0.03413 -0.06857 -0.02770 0.02974 97 10 H 1S 0.04122 -0.07867 -0.11751 -0.04566 0.09858 98 2S 0.03504 -0.07455 -0.11413 -0.04493 0.09331 99 11 H 1S 0.04203 -0.07766 0.11756 -0.04796 -0.09825 100 2S 0.03561 -0.07373 0.11420 -0.04693 -0.09298 101 12 H 1S 0.01837 -0.02407 0.05846 -0.02587 -0.03348 102 2S 0.01378 -0.03413 0.06872 -0.02734 -0.02954 103 13 H 1S 0.08751 -0.02479 -0.11608 0.07344 0.07221 104 2S 0.09194 -0.02088 -0.11218 0.07295 0.06954 105 14 H 1S 0.08926 -0.02332 0.11647 0.07211 -0.07266 106 2S 0.09332 -0.01972 0.11246 0.07168 -0.06992 107 15 C 1S -0.02246 -0.02781 0.00024 0.01584 -0.00013 108 2S 0.05438 0.06706 -0.00061 -0.03983 0.00032 109 2PX 0.11145 0.13504 -0.00053 0.02698 0.00093 110 2PY 0.00057 0.00083 -0.05249 -0.00196 -0.18082 111 2PZ -0.00835 0.00292 0.00025 0.21909 -0.00214 112 3S 0.06509 0.07480 -0.00073 -0.05030 0.00045 113 3PX 0.04251 0.05080 -0.00033 -0.02160 0.00032 114 3PY 0.00020 0.00045 -0.00592 -0.00068 -0.02513 115 3PZ -0.00705 -0.01385 0.00028 0.07496 -0.00052 116 4XX -0.00124 -0.00231 0.00007 -0.01587 0.00022 117 4YY -0.00633 -0.01018 0.00004 -0.00057 -0.00029 118 4ZZ 0.00659 0.01073 -0.00010 0.01706 0.00007 119 4XY 0.00005 0.00008 -0.01407 -0.00011 -0.02036 120 4XZ -0.00633 -0.00815 -0.00002 0.00198 -0.00021 121 4YZ -0.00016 -0.00025 -0.00545 -0.00009 0.00896 122 16 C 1S 0.00908 0.01322 -0.00820 -0.00093 -0.03518 123 2S -0.02087 -0.02853 0.01933 0.00742 0.07802 124 2PX -0.06839 -0.10482 0.02472 -0.11759 -0.03848 125 2PY -0.14482 -0.18761 0.01331 0.17993 -0.01401 126 2PZ -0.05299 -0.07246 0.11678 -0.10711 0.03966 127 3S -0.04120 -0.05513 0.02820 -0.00592 0.12699 128 3PX -0.03802 -0.04908 0.05729 -0.06773 0.02191 129 3PY -0.03035 -0.04262 0.02509 0.06000 0.03676 130 3PZ -0.01601 -0.03712 0.04308 -0.07628 -0.00087 131 4XX 0.00494 0.00984 -0.00072 0.00044 0.00017 132 4YY -0.00544 -0.00746 -0.00501 0.00493 -0.00943 133 4ZZ 0.00429 0.00396 0.00567 -0.00920 0.00469 134 4XY -0.00543 -0.00586 -0.00380 0.00085 -0.00508 135 4XZ -0.00541 -0.00661 -0.00286 0.00437 -0.00842 136 4YZ 0.00306 0.00344 -0.00784 -0.00724 0.00292 137 17 C 1S 0.00902 0.01306 0.00793 -0.00065 0.03530 138 2S -0.02083 -0.02826 -0.01867 0.00686 -0.07831 139 2PX -0.06991 -0.10655 -0.02444 -0.11594 0.03922 140 2PY 0.14510 0.18817 0.01015 -0.17956 -0.01049 141 2PZ -0.05157 -0.07126 -0.11647 -0.10949 -0.03917 142 3S -0.04059 -0.05433 -0.02722 -0.00693 -0.12741 143 3PX -0.03836 -0.04985 -0.05741 -0.06721 -0.02177 144 3PY 0.03024 0.04284 0.02404 -0.05966 0.03731 145 3PZ -0.01582 -0.03694 -0.04273 -0.07711 0.00185 146 4XX 0.00485 0.00968 0.00059 0.00042 -0.00003 147 4YY -0.00529 -0.00725 0.00534 0.00480 0.00918 148 4ZZ 0.00418 0.00385 -0.00599 -0.00904 -0.00452 149 4XY 0.00558 0.00612 -0.00389 -0.00097 -0.00531 150 4XZ -0.00531 -0.00650 0.00297 0.00429 0.00824 151 4YZ -0.00334 -0.00384 -0.00750 0.00758 0.00312 152 18 H 1S 0.03180 0.05393 0.00000 0.13173 -0.00038 153 2S 0.00921 0.04121 0.00013 0.13431 -0.00044 154 19 H 1S 0.06737 0.07796 -0.04192 -0.05738 0.02245 155 2S 0.07463 0.07510 -0.04134 -0.05781 -0.00196 156 20 H 1S 0.06768 0.07902 0.04036 -0.05769 -0.02160 157 2S 0.07473 0.07596 0.03974 -0.05785 0.00287 158 21 H 1S -0.04000 -0.05131 0.00005 -0.08555 0.00027 159 2S -0.04753 -0.06354 0.00019 -0.08390 0.00023 160 22 O 1S 0.02627 0.03265 -0.01304 -0.02215 -0.03604 161 2S -0.05180 -0.06634 0.02992 0.04174 0.07305 162 2PX 0.03906 0.05385 -0.16318 -0.08787 -0.10383 163 2PY -0.14456 -0.18448 0.11839 0.11948 0.35296 164 2PZ -0.05666 -0.10256 -0.16376 -0.09731 -0.07093 165 3S -0.12409 -0.14746 0.03268 0.11260 0.14210 166 3PX 0.02604 0.03768 -0.11913 -0.06048 -0.07740 167 3PY -0.08935 -0.11732 0.08053 0.07143 0.23626 168 3PZ -0.03810 -0.06872 -0.10813 -0.06246 -0.04873 169 4XX -0.00169 -0.00342 -0.00372 -0.00916 -0.00244 170 4YY 0.01118 0.01328 -0.00429 -0.00887 -0.01733 171 4ZZ 0.00296 0.00383 0.00463 0.00513 0.00119 172 4XY -0.00097 -0.00132 0.00840 0.00031 0.00830 173 4XZ -0.00082 -0.00166 -0.00198 -0.00355 0.00116 174 4YZ 0.00082 0.00256 0.00549 0.00525 0.00116 175 23 O 1S 0.02629 0.03259 0.01253 -0.02197 0.03633 176 2S -0.05189 -0.06628 -0.02893 0.04143 -0.07361 177 2PX 0.03855 0.05361 0.16090 -0.08736 0.10189 178 2PY 0.14559 0.18629 0.11426 -0.11712 0.35453 179 2PZ -0.05368 -0.09920 0.16662 -0.09954 0.07620 180 3S -0.12406 -0.14689 -0.03024 0.11167 -0.14351 181 3PX 0.02585 0.03762 0.11754 -0.06032 0.07616 182 3PY 0.09003 0.11860 0.07797 -0.06989 0.23725 183 3PZ -0.03620 -0.06657 0.11012 -0.06381 0.05219 184 4XX -0.00169 -0.00343 0.00357 -0.00915 0.00238 185 4YY 0.01119 0.01334 0.00407 -0.00863 0.01754 186 4ZZ 0.00292 0.00370 -0.00452 0.00503 -0.00119 187 4XY 0.00088 0.00123 0.00836 -0.00027 0.00817 188 4XZ -0.00078 -0.00160 0.00206 -0.00352 -0.00104 189 4YZ -0.00066 -0.00240 0.00565 -0.00553 0.00149 36 37 38 39 40 O O O O O Eigenvalues -- -0.33175 -0.32302 -0.31929 -0.27567 -0.19644 1 1 C 1S 0.00491 -0.00292 -0.00425 -0.00912 -0.00401 2 2S -0.01169 0.02092 0.01501 0.01059 0.00914 3 2PX 0.01259 0.05705 -0.00042 0.26910 0.17190 4 2PY -0.00275 0.02312 -0.21080 -0.01602 0.02505 5 2PZ -0.09364 -0.17743 0.00104 0.09930 0.03124 6 3S -0.03328 -0.08194 0.00071 0.06235 -0.02225 7 3PX -0.02025 0.00618 -0.00424 0.17525 0.11492 8 3PY 0.00338 0.04980 -0.07613 -0.00022 0.05237 9 3PZ -0.02455 -0.01351 0.01215 0.05270 0.04108 10 4XX -0.00039 -0.00229 -0.00243 0.00015 0.00324 11 4YY 0.00000 0.00141 0.00913 0.00197 0.00334 12 4ZZ -0.00255 -0.00291 -0.00918 -0.00692 -0.00885 13 4XY 0.00123 0.00471 0.00110 -0.00744 0.01318 14 4XZ 0.00479 0.00525 0.00537 -0.00149 -0.00560 15 4YZ -0.00791 -0.01464 -0.00440 -0.00563 0.00059 16 2 C 1S -0.00502 0.00307 -0.00421 -0.00904 0.00378 17 2S 0.01206 -0.02142 0.01454 0.01040 -0.00884 18 2PX -0.01143 -0.05738 -0.00363 0.26875 -0.18518 19 2PY -0.00272 0.01504 0.21120 0.01718 0.02569 20 2PZ 0.09383 0.17757 0.00726 0.09965 -0.03753 21 3S 0.03324 0.08193 0.00289 0.06180 0.02236 22 3PX 0.02098 -0.00667 -0.00530 0.17499 -0.12640 23 3PY 0.00365 0.04781 0.07713 0.00106 0.05325 24 3PZ 0.02489 0.01378 0.01314 0.05306 -0.04638 25 4XX 0.00034 0.00228 -0.00238 0.00005 -0.00341 26 4YY 0.00029 -0.00121 0.00895 0.00195 -0.00312 27 4ZZ 0.00229 0.00276 -0.00901 -0.00680 0.00861 28 4XY 0.00134 0.00483 -0.00118 0.00744 0.01260 29 4XZ -0.00470 -0.00517 0.00523 -0.00141 0.00562 30 4YZ -0.00795 -0.01486 0.00446 0.00576 0.00027 31 3 C 1S -0.00983 0.00270 -0.00050 0.01308 -0.01282 32 2S 0.02509 -0.00207 -0.00488 -0.02302 0.02288 33 2PX 0.09943 0.14939 -0.06525 0.09324 -0.24183 34 2PY 0.02040 0.04105 -0.18398 -0.07257 0.08473 35 2PZ -0.10052 -0.19384 -0.02607 0.07886 -0.16776 36 3S 0.02072 -0.05612 0.02244 -0.07739 0.07191 37 3PX 0.05382 0.04908 -0.02182 0.05733 -0.19446 38 3PY -0.00658 -0.02041 -0.05252 -0.06695 0.04542 39 3PZ -0.05561 -0.07844 -0.01360 0.05202 -0.13034 40 4XX -0.00391 0.00784 -0.00740 -0.00399 0.00727 41 4YY -0.00058 -0.00371 0.02040 0.00324 -0.00190 42 4ZZ 0.00236 -0.00222 -0.01004 0.00565 -0.00621 43 4XY 0.00259 0.00405 0.00384 0.00546 -0.00251 44 4XZ -0.00373 -0.00101 0.00383 0.01076 -0.00431 45 4YZ -0.00397 -0.00726 0.00245 0.00189 -0.00198 46 4 C 1S -0.00261 -0.00733 -0.00621 0.00340 -0.00815 47 2S 0.00958 0.01774 0.01746 -0.00878 0.01293 48 2PX -0.17791 -0.11388 0.03031 -0.00928 0.05884 49 2PY -0.00919 -0.01972 0.26472 0.07241 0.01221 50 2PZ -0.00128 0.19556 -0.01382 -0.04645 0.05646 51 3S 0.00291 0.05684 0.00521 -0.00952 0.07661 52 3PX -0.08771 -0.06979 0.02572 -0.00900 0.03623 53 3PY 0.00183 -0.00584 0.13004 0.04702 0.02279 54 3PZ -0.01020 0.10516 -0.01500 0.00080 0.01699 55 4XX -0.00532 0.00426 -0.00628 -0.00822 0.01414 56 4YY 0.00092 0.00042 0.01191 0.00250 -0.00383 57 4ZZ 0.00220 -0.00828 -0.00870 0.00539 -0.01156 58 4XY 0.01107 0.00669 0.00345 0.00117 -0.00432 59 4XZ -0.00576 -0.00443 0.00177 -0.00052 0.00275 60 4YZ 0.00038 -0.01226 -0.00185 -0.00174 -0.00124 61 5 C 1S 0.00254 0.00748 -0.00605 0.00336 0.00713 62 2S -0.00943 -0.01812 0.01709 -0.00874 -0.01069 63 2PX 0.17778 0.11309 0.03398 -0.00886 -0.06279 64 2PY -0.00947 -0.00966 -0.26442 -0.07185 0.01288 65 2PZ 0.00074 -0.19533 -0.02205 -0.04743 -0.05450 66 3S -0.00263 -0.05704 0.00369 -0.00881 -0.06905 67 3PX 0.08763 0.06916 0.02785 -0.00887 -0.03795 68 3PY 0.00165 -0.00068 -0.12966 -0.04723 0.02486 69 3PZ 0.01009 -0.10481 -0.01941 0.00026 -0.01484 70 4XX 0.00505 -0.00423 -0.00638 -0.00820 -0.01439 71 4YY -0.00067 -0.00029 0.01181 0.00243 0.00401 72 4ZZ -0.00220 0.00820 -0.00845 0.00544 0.01162 73 4XY 0.01103 0.00668 -0.00360 -0.00129 -0.00449 74 4XZ 0.00590 0.00458 0.00176 -0.00057 -0.00303 75 4YZ 0.00046 -0.01239 0.00191 0.00168 -0.00133 76 6 C 1S 0.00989 -0.00277 -0.00069 0.01315 0.01257 77 2S -0.02517 0.00233 -0.00467 -0.02282 -0.02161 78 2PX -0.09972 -0.14786 -0.06926 0.09276 0.24513 79 2PY 0.01899 0.03291 0.18491 0.07189 0.08514 80 2PZ 0.10099 0.19504 -0.01966 0.07999 0.17024 81 3S -0.02116 0.05594 0.02448 -0.07893 -0.07511 82 3PX -0.05379 -0.04814 -0.02288 0.05711 0.19526 83 3PY -0.00777 -0.02292 0.05211 0.06700 0.04699 84 3PZ 0.05583 0.07840 -0.01147 0.05325 0.13416 85 4XX 0.00381 -0.00777 -0.00758 -0.00389 -0.00728 86 4YY 0.00083 0.00349 0.02050 0.00321 0.00212 87 4ZZ -0.00247 0.00225 -0.01005 0.00565 0.00575 88 4XY 0.00249 0.00402 -0.00409 -0.00573 -0.00269 89 4XZ 0.00385 0.00102 0.00379 0.01068 0.00333 90 4YZ -0.00393 -0.00717 -0.00204 -0.00184 -0.00214 91 7 H 1S -0.06882 -0.11457 -0.07604 -0.02732 -0.03139 92 2S -0.06793 -0.14907 -0.08608 -0.02797 -0.04499 93 8 H 1S 0.06824 0.11633 -0.07388 -0.02734 0.03097 94 2S 0.06737 0.15103 -0.08309 -0.02807 0.04474 95 9 H 1S -0.00808 -0.03538 0.15438 0.03060 -0.01891 96 2S -0.02868 -0.04211 0.16912 0.03691 -0.05064 97 10 H 1S -0.11075 -0.01335 -0.04149 -0.04494 0.08505 98 2S -0.10806 -0.01286 -0.04553 -0.04645 0.10490 99 11 H 1S 0.11011 0.01420 -0.04208 -0.04507 -0.08676 100 2S 0.10734 0.01379 -0.04607 -0.04665 -0.10999 101 12 H 1S 0.00884 0.03196 0.15539 0.03037 0.01977 102 2S 0.02979 0.03817 0.17011 0.03678 0.05237 103 13 H 1S -0.01620 0.12127 -0.05393 0.01839 0.06512 104 2S -0.01070 0.12722 -0.06163 0.04636 0.10867 105 14 H 1S 0.01609 -0.11992 -0.05684 0.01833 -0.06482 106 2S 0.01063 -0.12566 -0.06463 0.04631 -0.10919 107 15 C 1S 0.00004 -0.00004 0.00452 -0.00563 0.00035 108 2S -0.00010 0.00009 -0.01313 0.01580 -0.00092 109 2PX 0.00029 -0.00038 0.03192 -0.06251 -0.00280 110 2PY -0.04854 0.02763 -0.00005 0.00036 -0.00272 111 2PZ 0.00008 -0.00034 0.07763 -0.06962 -0.00234 112 3S -0.00011 0.00011 -0.00959 0.02309 -0.00184 113 3PX -0.00016 0.00007 0.00168 -0.01797 0.00052 114 3PY 0.01876 -0.00865 -0.00031 -0.00030 -0.00951 115 3PZ 0.00030 -0.00010 0.01583 0.03284 0.00079 116 4XX -0.00006 0.00009 -0.00914 0.01525 0.00063 117 4YY -0.00020 0.00012 0.00034 0.00110 0.00008 118 4ZZ 0.00026 -0.00022 0.00911 -0.01815 -0.00067 119 4XY 0.00225 -0.00366 -0.00011 0.00005 0.00780 120 4XZ -0.00006 0.00003 -0.00053 0.00143 0.00015 121 4YZ 0.01919 -0.01172 -0.00027 0.00012 0.00900 122 16 C 1S -0.00154 -0.00091 0.00282 -0.01198 -0.00443 123 2S 0.00416 0.00416 -0.00444 0.03401 0.00412 124 2PX -0.10141 0.05151 -0.05191 0.03546 0.06593 125 2PY 0.02652 -0.01256 0.07236 -0.00670 0.01331 126 2PZ -0.01841 0.02829 -0.04939 0.03192 0.08938 127 3S 0.02670 -0.02122 -0.00511 0.01744 0.03603 128 3PX -0.04073 0.04874 -0.04143 0.04248 0.04637 129 3PY 0.05011 -0.03402 0.01946 -0.00664 -0.03263 130 3PZ -0.03385 0.00357 -0.03426 0.01836 0.05303 131 4XX 0.01398 -0.00568 0.00154 -0.01049 0.00857 132 4YY -0.00593 0.00187 0.00264 0.00267 -0.00288 133 4ZZ -0.00716 0.00342 -0.00436 0.00523 -0.00298 134 4XY 0.00365 -0.00195 -0.00151 -0.00022 -0.00553 135 4XZ -0.00129 -0.00033 0.00336 -0.00892 0.00945 136 4YZ 0.00362 -0.00286 -0.00345 0.00007 -0.00699 137 17 C 1S 0.00147 0.00087 0.00297 -0.01196 0.00512 138 2S -0.00400 -0.00414 -0.00475 0.03361 -0.00505 139 2PX 0.10085 -0.05062 -0.05299 0.03482 -0.08049 140 2PY 0.02592 -0.01139 -0.07261 0.00649 0.00782 141 2PZ 0.01827 -0.02774 -0.05085 0.03168 -0.10379 142 3S -0.02639 0.02132 -0.00564 0.01928 -0.04160 143 3PX 0.03996 -0.04789 -0.04258 0.04225 -0.05580 144 3PY 0.04977 -0.03410 -0.01964 0.00599 -0.03689 145 3PZ 0.03428 -0.00344 -0.03480 0.01902 -0.06363 146 4XX -0.01408 0.00564 0.00174 -0.01048 -0.00952 147 4YY 0.00595 -0.00187 0.00250 0.00268 0.00318 148 4ZZ 0.00723 -0.00340 -0.00441 0.00514 0.00369 149 4XY 0.00346 -0.00190 0.00142 0.00022 -0.00467 150 4XZ 0.00135 0.00027 0.00338 -0.00892 -0.00977 151 4YZ 0.00365 -0.00289 0.00357 -0.00020 -0.00617 152 18 H 1S 0.00021 -0.00043 0.05696 -0.08626 -0.00372 153 2S 0.00017 -0.00055 0.06593 -0.15890 -0.00481 154 19 H 1S -0.02239 0.00191 -0.02624 0.02065 -0.05734 155 2S -0.01771 -0.01625 -0.02816 0.02204 -0.10093 156 20 H 1S 0.02211 -0.00141 -0.02674 0.02059 0.05849 157 2S 0.01739 0.01688 -0.02842 0.02221 0.10386 158 21 H 1S -0.00021 0.00038 -0.04967 0.08321 0.00348 159 2S -0.00022 0.00044 -0.05307 0.09571 0.00591 160 22 O 1S -0.00970 0.00533 -0.00440 -0.00127 -0.00449 161 2S 0.01698 -0.00809 0.00849 0.00098 0.01252 162 2PX 0.10740 -0.09560 -0.07144 0.14983 0.12878 163 2PY 0.20535 -0.09074 0.02925 -0.00201 0.00736 164 2PZ 0.25656 -0.15571 -0.06931 0.19275 0.13869 165 3S 0.03166 -0.03278 0.01668 0.02373 0.02283 166 3PX 0.08127 -0.07449 -0.04977 0.10950 0.10394 167 3PY 0.14032 -0.05912 0.02192 -0.01254 0.00558 168 3PZ 0.17839 -0.10631 -0.04557 0.13458 0.10977 169 4XX 0.00479 -0.00269 -0.00445 0.00520 -0.00146 170 4YY -0.01033 0.00518 -0.00139 0.00054 0.00038 171 4ZZ -0.00178 0.00175 0.00297 -0.00673 0.00220 172 4XY -0.00157 0.00320 0.00160 -0.00486 -0.00425 173 4XZ 0.00296 -0.00139 -0.00077 -0.00041 -0.00213 174 4YZ -0.01066 0.00610 0.00354 -0.00695 -0.00524 175 23 O 1S 0.00960 -0.00526 -0.00454 -0.00136 0.00439 176 2S -0.01679 0.00803 0.00868 0.00109 -0.01280 177 2PX -0.10994 0.09744 -0.06810 0.15060 -0.11693 178 2PY 0.20736 -0.09177 -0.03188 -0.00016 0.00574 179 2PZ -0.25365 0.15547 -0.06445 0.19392 -0.12052 180 3S -0.03120 0.03236 0.01740 0.02453 -0.02089 181 3PX -0.08303 0.07563 -0.04715 0.11016 -0.09392 182 3PY 0.14171 -0.05973 -0.02378 0.01123 0.00425 183 3PZ -0.17631 0.10616 -0.04226 0.13556 -0.09477 184 4XX -0.00481 0.00273 -0.00433 0.00513 0.00140 185 4YY 0.01053 -0.00525 -0.00150 0.00038 -0.00060 186 4ZZ 0.00153 -0.00161 0.00284 -0.00661 -0.00240 187 4XY -0.00170 0.00328 -0.00153 0.00496 -0.00384 188 4XZ -0.00289 0.00139 -0.00072 -0.00041 0.00221 189 4YZ -0.01056 0.00611 -0.00341 0.00712 -0.00490 41 42 43 44 45 O V V V V Eigenvalues -- -0.18610 0.00043 0.01780 0.07882 0.10215 1 1 C 1S -0.00401 -0.00474 0.00331 0.02646 -0.01123 2 2S 0.00567 0.00727 -0.00396 -0.05928 0.01613 3 2PX -0.17654 -0.14751 -0.25725 0.02969 -0.04527 4 2PY -0.02527 -0.03029 0.00024 -0.02356 -0.00323 5 2PZ -0.09051 -0.06171 -0.13367 -0.05536 0.01183 6 3S 0.00857 0.05588 -0.02040 -0.25660 0.12816 7 3PX -0.15283 -0.20419 -0.34539 0.08890 -0.06269 8 3PY -0.02199 -0.01435 -0.05384 -0.06402 0.01853 9 3PZ -0.08424 -0.09041 -0.17514 -0.13246 0.01657 10 4XX 0.00064 0.00889 0.00001 0.00465 -0.00418 11 4YY 0.00043 0.00453 0.00132 -0.00576 0.00244 12 4ZZ -0.00384 -0.01471 0.00002 0.00426 -0.00362 13 4XY 0.00650 0.01638 -0.01447 -0.00492 0.00388 14 4XZ -0.00219 -0.00742 -0.00106 -0.00309 -0.00105 15 4YZ 0.00214 0.00109 -0.00657 0.00863 -0.00260 16 2 C 1S -0.00432 -0.00474 -0.00293 0.02635 -0.01072 17 2S 0.00642 0.00726 0.00320 -0.05923 0.01517 18 2PX -0.16248 -0.14040 0.26273 0.02968 -0.05019 19 2PY 0.02302 0.02967 -0.00023 0.02442 0.00240 20 2PZ -0.08712 -0.05725 0.13605 -0.05493 0.01003 21 3S 0.00610 0.05501 0.01666 -0.25620 0.12151 22 3PX -0.14326 -0.19450 0.35362 0.08790 -0.07084 23 3PY 0.01738 0.01238 -0.05352 0.06660 -0.01837 24 3PZ -0.07968 -0.08489 0.17783 -0.13078 0.01295 25 4XX 0.00102 0.00915 -0.00014 0.00451 -0.00396 26 4YY 0.00060 0.00431 -0.00156 -0.00548 0.00249 27 4ZZ -0.00459 -0.01478 0.00044 0.00400 -0.00380 28 4XY -0.00749 -0.01666 -0.01390 0.00506 -0.00377 29 4XZ -0.00269 -0.00764 0.00128 -0.00295 -0.00118 30 4YZ -0.00214 -0.00104 -0.00663 -0.00883 0.00281 31 3 C 1S -0.00326 0.03010 0.00810 0.02767 0.00231 32 2S 0.01686 -0.05126 -0.03554 -0.04976 -0.00854 33 2PX 0.07068 0.27516 0.00728 -0.02752 -0.00778 34 2PY -0.01252 -0.10267 -0.01381 0.09403 -0.03192 35 2PZ 0.03010 0.19793 -0.00785 -0.01353 0.02924 36 3S -0.04072 -0.23581 0.04661 -0.35354 0.00596 37 3PX 0.03204 0.36300 0.04714 -0.02250 0.07252 38 3PY -0.03257 -0.12435 -0.00776 0.16919 -0.13770 39 3PZ 0.05218 0.24339 -0.03902 -0.04783 0.09506 40 4XX -0.00009 0.00914 -0.00125 -0.00042 -0.00617 41 4YY 0.00189 0.00150 -0.00307 0.01014 0.00273 42 4ZZ -0.00446 -0.00085 0.00840 -0.00436 0.00311 43 4XY 0.00106 -0.00639 -0.00033 0.00463 -0.00431 44 4XZ -0.01184 0.00097 0.02262 0.00596 0.00039 45 4YZ 0.00219 -0.00301 -0.00143 0.00346 -0.00847 46 4 C 1S -0.01426 -0.00775 0.01807 0.05202 0.03902 47 2S 0.03211 0.01787 -0.03438 -0.07169 -0.05701 48 2PX -0.05535 -0.00658 0.04250 -0.03353 -0.15207 49 2PY -0.00372 0.03094 0.03176 0.06097 0.03645 50 2PZ 0.02136 0.03650 -0.04501 0.12053 -0.04252 51 3S 0.10222 0.04093 -0.17260 -0.73676 -0.58860 52 3PX -0.01919 -0.02022 0.01729 -0.09325 -0.44384 53 3PY -0.02871 0.01694 0.07774 0.18362 0.19595 54 3PZ 0.02572 0.05776 -0.05687 0.30969 -0.13190 55 4XX -0.00592 -0.01874 0.00234 0.00498 0.01271 56 4YY 0.00339 0.00630 -0.00062 -0.00168 -0.00245 57 4ZZ 0.00244 0.01137 0.00147 0.00862 -0.00145 58 4XY 0.00062 0.00010 -0.00214 -0.00300 -0.00951 59 4XZ -0.00324 0.00103 0.00241 0.00206 0.00933 60 4YZ -0.00098 -0.00632 0.00208 0.00993 -0.00653 61 5 C 1S -0.01492 -0.00826 -0.01756 0.05208 0.03982 62 2S 0.03305 0.01885 0.03327 -0.07188 -0.05819 63 2PX -0.05142 -0.00758 -0.04286 -0.03300 -0.15148 64 2PY 0.00201 -0.03076 0.03183 -0.06285 -0.03956 65 2PZ 0.02541 0.03771 0.04345 0.11965 -0.04264 66 3S 0.10945 0.04537 0.16889 -0.73711 -0.59930 67 3PX -0.01733 -0.02096 -0.01857 -0.09238 -0.44516 68 3PY 0.02624 -0.01593 0.07727 -0.18867 -0.20372 69 3PZ 0.02767 0.05956 0.05385 0.30718 -0.13280 70 4XX -0.00482 -0.01873 -0.00150 0.00489 0.01308 71 4YY 0.00307 0.00613 0.00031 -0.00137 -0.00255 72 4ZZ 0.00158 0.01143 -0.00191 0.00839 -0.00150 73 4XY -0.00036 -0.00044 -0.00200 0.00306 0.00956 74 4XZ -0.00308 0.00090 -0.00247 0.00215 0.00950 75 4YZ 0.00105 0.00630 0.00188 -0.01008 0.00653 76 6 C 1S -0.00433 0.02994 -0.00908 0.02780 0.00208 77 2S 0.01909 -0.05001 0.03681 -0.04963 -0.00772 78 2PX 0.05207 0.27322 -0.01683 -0.02628 -0.01260 79 2PY 0.00635 0.10119 -0.01731 -0.09420 0.02913 80 2PZ 0.01729 0.19890 0.00059 -0.01465 0.02627 81 3S -0.03615 -0.23954 -0.03764 -0.35606 0.00482 82 3PX 0.01610 0.36029 -0.06035 -0.01981 0.06647 83 3PY 0.02966 0.12278 -0.01477 -0.16770 0.13504 84 3PZ 0.04245 0.24525 0.02985 -0.04982 0.08983 85 4XX 0.00042 0.00906 0.00071 -0.00025 -0.00663 86 4YY 0.00188 0.00162 0.00329 0.01022 0.00271 87 4ZZ -0.00501 -0.00100 -0.00852 -0.00445 0.00355 88 4XY -0.00071 0.00638 -0.00010 -0.00476 0.00402 89 4XZ -0.01226 0.00033 -0.02271 0.00595 0.00062 90 4YZ -0.00202 0.00294 -0.00142 -0.00314 0.00833 91 7 H 1S -0.00625 -0.02359 0.00805 0.03244 -0.01502 92 2S -0.00646 -0.07793 0.03871 0.42811 -0.16998 93 8 H 1S -0.00859 -0.02374 -0.00708 0.03245 -0.01501 94 2S -0.01014 -0.07885 -0.03447 0.42728 -0.16800 95 9 H 1S 0.00946 0.00720 -0.01211 0.03470 0.00784 96 2S 0.01299 0.05466 -0.03243 0.47739 -0.09026 97 10 H 1S -0.02994 -0.05632 0.01338 0.01138 0.07110 98 2S -0.08366 -0.17626 0.11637 0.32549 0.91865 99 11 H 1S -0.02379 -0.05644 -0.01086 0.01120 0.07310 100 2S -0.07593 -0.17877 -0.10596 0.32573 0.93033 101 12 H 1S 0.00836 0.00749 0.01287 0.03474 0.00827 102 2S 0.00937 0.05670 0.03440 0.47812 -0.08709 103 13 H 1S 0.00371 0.02395 -0.00960 0.04191 -0.03118 104 2S -0.00716 0.12836 -0.05165 0.77649 0.02734 105 14 H 1S 0.00850 0.02442 0.00840 0.04184 -0.03027 106 2S 0.00106 0.12943 0.04525 0.77568 0.02137 107 15 C 1S 0.00986 0.00475 -0.00002 0.03010 -0.00045 108 2S -0.02535 -0.00879 0.00000 -0.05298 0.00673 109 2PX -0.06959 0.00630 0.00004 0.00718 -0.00825 110 2PY 0.00027 0.00002 -0.02598 0.00073 -0.00331 111 2PZ -0.05798 -0.03464 0.00027 -0.03710 0.02006 112 3S -0.05479 -0.06413 0.00054 -0.37979 0.00952 113 3PX 0.01971 0.05133 -0.00040 0.02299 0.00898 114 3PY 0.00030 0.00015 -0.01416 0.00192 -0.00815 115 3PZ 0.02230 -0.06300 0.00076 -0.13120 0.03760 116 4XX 0.01789 0.00185 -0.00007 0.00556 0.00488 117 4YY 0.00326 -0.00311 0.00005 0.00158 -0.01000 118 4ZZ -0.01971 0.00314 0.00001 0.00323 0.00305 119 4XY -0.00024 0.00022 0.01002 -0.00001 0.00034 120 4XZ 0.00379 0.00238 0.00003 -0.00117 -0.00249 121 4YZ -0.00012 0.00009 0.00623 -0.00003 -0.00024 122 16 C 1S 0.01192 -0.01530 -0.04060 0.03137 0.01924 123 2S -0.01952 0.03878 0.08628 -0.05622 -0.06075 124 2PX -0.19929 0.16449 0.22540 -0.05099 0.10792 125 2PY 0.06644 -0.02893 -0.05025 0.08668 -0.01245 126 2PZ -0.20382 0.12654 0.22469 0.06721 -0.13950 127 3S -0.08559 0.04235 0.22440 -0.47531 -0.06285 128 3PX -0.14215 0.19001 0.34389 -0.08234 0.33230 129 3PY 0.05941 -0.02019 -0.16965 0.22262 0.04581 130 3PZ -0.14487 0.14500 0.18261 0.13472 -0.28963 131 4XX -0.01204 -0.00699 0.00032 0.00417 0.01270 132 4YY 0.00120 0.00146 -0.00390 -0.00018 -0.01318 133 4ZZ 0.01281 -0.00235 -0.00839 0.00109 -0.00285 134 4XY -0.00987 0.01289 -0.01140 -0.00406 0.01520 135 4XZ -0.00311 -0.01126 0.00175 -0.00030 -0.01196 136 4YZ -0.01098 0.01475 -0.01010 0.00193 -0.01769 137 17 C 1S 0.01159 -0.01338 0.04132 0.03114 0.02079 138 2S -0.01926 0.03445 -0.08806 -0.05602 -0.06406 139 2PX -0.19303 0.15454 -0.23100 -0.04924 0.10666 140 2PY -0.06597 0.02696 -0.04993 -0.08759 0.01296 141 2PZ -0.19709 0.11787 -0.22954 0.06728 -0.14213 142 3S -0.08273 0.03304 -0.22729 -0.47270 -0.07419 143 3PX -0.13742 0.17634 -0.34988 -0.07900 0.32866 144 3PY -0.05570 0.01276 -0.17085 -0.22485 -0.04679 145 3PZ -0.14067 0.14043 -0.18970 0.13475 -0.28934 146 4XX -0.01154 -0.00685 0.00007 0.00409 0.01318 147 4YY 0.00084 0.00202 0.00390 -0.00001 -0.01376 148 4ZZ 0.01282 -0.00250 0.00827 0.00095 -0.00228 149 4XY 0.01019 -0.01322 -0.01100 0.00415 -0.01475 150 4XZ -0.00237 -0.01150 -0.00139 -0.00025 -0.01242 151 4YZ 0.01129 -0.01512 -0.00977 -0.00190 0.01736 152 18 H 1S -0.09402 0.01368 -0.00029 0.01165 0.01693 153 2S -0.11875 0.11718 -0.00178 0.34449 -0.03147 154 19 H 1S 0.02097 0.03896 -0.05685 0.00967 -0.05458 155 2S 0.04776 0.09047 -0.27369 0.57373 -0.37411 156 20 H 1S 0.01658 0.04137 0.05575 0.00943 -0.05339 157 2S 0.03989 0.10338 0.27184 0.57325 -0.35950 158 21 H 1S 0.08858 0.00173 0.00007 0.01695 0.02931 159 2S 0.15943 0.03940 0.00003 0.18125 0.05540 160 22 O 1S -0.00149 -0.00214 -0.00344 -0.00391 -0.03653 161 2S -0.00214 0.00405 0.00951 -0.01024 0.06321 162 2PX 0.14886 -0.03023 0.08235 0.00098 0.14684 163 2PY 0.02905 -0.00319 -0.01218 0.00081 -0.06043 164 2PZ 0.22202 -0.08761 0.06463 -0.00211 -0.07997 165 3S 0.02184 0.01961 0.00148 0.07993 0.41069 166 3PX 0.12594 -0.02566 0.08882 0.02156 0.21982 167 3PY 0.02407 -0.00391 0.01098 0.02721 -0.12079 168 3PZ 0.18672 -0.09178 0.08798 -0.00297 -0.13172 169 4XX -0.00172 0.00319 -0.01122 -0.00831 -0.01140 170 4YY -0.00371 -0.00056 -0.00025 -0.00621 -0.00612 171 4ZZ 0.00001 -0.00381 0.00885 -0.00767 -0.00883 172 4XY -0.00535 -0.00080 -0.00187 -0.00304 -0.00087 173 4XZ 0.00113 0.00144 0.00175 0.00306 -0.00164 174 4YZ -0.00370 -0.00174 -0.00148 0.00222 0.00149 175 23 O 1S -0.00184 -0.00198 0.00354 -0.00410 -0.03528 176 2S -0.00115 0.00341 -0.00974 -0.00999 0.06100 177 2PX 0.15808 -0.03426 -0.08136 0.00141 0.14582 178 2PY -0.03146 0.00330 -0.01242 -0.00069 0.06055 179 2PZ 0.23092 -0.09064 -0.06173 -0.00143 -0.08113 180 3S 0.02365 0.02002 -0.00262 0.08228 0.39819 181 3PX 0.13348 -0.02935 -0.08817 0.02250 0.21935 182 3PY -0.02603 0.00529 0.01084 -0.02654 0.12101 183 3PZ 0.19380 -0.09544 -0.08442 -0.00256 -0.13276 184 4XX -0.00193 0.00359 0.01111 -0.00848 -0.01078 185 4YY -0.00369 -0.00069 0.00024 -0.00616 -0.00604 186 4ZZ 0.00030 -0.00415 -0.00875 -0.00777 -0.00852 187 4XY 0.00566 0.00081 -0.00174 0.00302 0.00088 188 4XZ 0.00100 0.00143 -0.00178 0.00312 -0.00175 189 4YZ 0.00401 0.00171 -0.00138 -0.00216 -0.00155 46 47 48 49 50 V V V V V Eigenvalues -- 0.10578 0.11351 0.12918 0.13555 0.13729 1 1 C 1S 0.01583 0.03546 -0.00463 -0.02022 0.01329 2 2S -0.03286 -0.05932 0.03070 0.00539 -0.01959 3 2PX -0.09163 0.10076 0.15291 -0.00465 -0.17574 4 2PY 0.01022 -0.07057 -0.04847 0.06369 -0.02591 5 2PZ -0.03265 -0.09836 0.01444 0.09067 -0.11260 6 3S -0.17778 -0.67402 -0.18518 0.42920 -0.20070 7 3PX -0.15211 0.11653 0.26407 -0.06412 -0.24753 8 3PY -0.06144 -0.27488 0.06804 0.11605 0.07256 9 3PZ -0.09763 -0.20641 0.05519 0.17002 -0.27802 10 4XX 0.00298 0.00685 0.00125 0.00361 0.00703 11 4YY 0.00602 -0.00350 -0.01031 -0.00361 -0.00049 12 4ZZ -0.00659 -0.00047 0.00891 -0.00662 -0.00325 13 4XY -0.00245 -0.00180 0.00373 0.00242 -0.00629 14 4XZ -0.00108 -0.00168 0.00203 0.00501 -0.00562 15 4YZ -0.00273 0.00459 0.00315 -0.01241 -0.00431 16 2 C 1S -0.01658 0.03522 0.00518 -0.02198 -0.01029 17 2S 0.03405 -0.05906 -0.03039 0.00720 0.01900 18 2PX 0.08888 0.09852 -0.15253 0.01536 0.17483 19 2PY 0.01005 0.07253 -0.04784 -0.07106 -0.01538 20 2PZ 0.03415 -0.09743 -0.01860 0.10558 0.09691 21 3S 0.18884 -0.66933 0.17262 0.46616 0.13443 22 3PX 0.14894 0.11052 -0.26233 -0.03851 0.25390 23 3PY -0.06438 0.27848 0.06649 -0.10450 0.08828 24 3PZ 0.09927 -0.20093 -0.06022 0.20822 0.24846 25 4XX -0.00302 0.00674 -0.00161 0.00239 -0.00742 26 4YY -0.00587 -0.00335 0.01049 -0.00328 0.00108 27 4ZZ 0.00629 -0.00058 -0.00844 -0.00621 0.00397 28 4XY -0.00262 0.00199 0.00383 -0.00319 -0.00602 29 4XZ 0.00102 -0.00161 -0.00204 0.00555 0.00470 30 4YZ -0.00271 -0.00467 0.00279 0.01183 -0.00605 31 3 C 1S -0.00041 -0.00316 -0.01002 -0.03297 -0.03302 32 2S 0.00907 0.00017 0.01068 0.04700 0.05276 33 2PX -0.09484 0.04104 0.09155 -0.05347 -0.16631 34 2PY 0.07335 0.03070 -0.16331 -0.08935 -0.04378 35 2PZ -0.07411 0.00051 0.08158 -0.02893 -0.12628 36 3S -0.08350 0.07892 0.25141 0.47999 0.53818 37 3PX -0.06537 0.03097 0.09163 -0.10896 -0.29532 38 3PY 0.14143 0.06844 -0.48296 -0.30523 -0.18049 39 3PZ -0.20571 0.15070 0.16703 -0.13495 -0.09343 40 4XX -0.00719 -0.00455 0.00422 -0.00122 -0.01653 41 4YY 0.00228 0.00601 -0.00303 -0.01079 0.00404 42 4ZZ 0.00427 -0.00158 -0.00230 0.00388 0.00431 43 4XY 0.00359 -0.00218 -0.00955 0.00220 0.00824 44 4XZ 0.00440 0.00365 -0.00474 -0.00039 -0.00044 45 4YZ 0.00489 0.00329 -0.00725 -0.00129 0.00137 46 4 C 1S 0.02822 -0.01096 -0.01054 -0.00100 -0.04632 47 2S -0.02874 -0.00311 -0.00508 0.00696 0.03416 48 2PX 0.00019 0.04071 0.01203 0.00436 0.02025 49 2PY 0.05204 -0.03027 -0.07036 0.01351 0.01638 50 2PZ 0.03662 -0.09727 -0.02813 0.02158 -0.11772 51 3S -0.49093 0.31543 0.35733 -0.05750 0.91625 52 3PX -0.06282 0.05381 -0.00089 0.00877 0.06378 53 3PY 0.07847 -0.10728 -0.05913 0.12057 0.23841 54 3PZ 0.10391 -0.24930 -0.03555 0.08803 -0.35618 55 4XX 0.01150 -0.00053 -0.00845 0.00266 0.00691 56 4YY -0.00077 -0.00325 0.00599 0.00012 -0.00826 57 4ZZ -0.00433 -0.00053 0.00098 -0.00327 -0.00858 58 4XY -0.00037 -0.00075 0.00007 0.00565 0.00016 59 4XZ 0.00258 -0.00611 0.00077 0.00351 -0.00031 60 4YZ 0.00116 -0.00290 -0.00307 -0.00234 0.00587 61 5 C 1S -0.02724 -0.01116 0.00999 0.00663 0.04570 62 2S 0.02744 -0.00300 0.00576 0.00189 -0.03468 63 2PX -0.00497 0.04056 -0.01379 0.00057 -0.02158 64 2PY 0.05147 0.03156 -0.06966 -0.01509 0.01693 65 2PZ -0.03576 -0.09730 0.02345 0.04044 0.11282 66 3S 0.47450 0.31948 -0.34631 -0.21439 -0.89196 67 3PX 0.04943 0.05310 -0.00250 -0.00123 -0.06955 68 3PY 0.07397 0.10977 -0.05127 -0.08767 0.24966 69 3PZ -0.10292 -0.24894 0.02295 0.14207 0.34140 70 4XX -0.01125 -0.00053 0.00840 0.00206 -0.00728 71 4YY 0.00068 -0.00339 -0.00582 0.00091 0.00805 72 4ZZ 0.00440 -0.00044 -0.00115 -0.00186 0.00910 73 4XY -0.00027 0.00087 0.00073 -0.00557 0.00091 74 4XZ -0.00225 -0.00613 -0.00086 0.00334 -0.00019 75 4YZ 0.00130 0.00278 -0.00328 0.00315 0.00549 76 6 C 1S 0.00050 -0.00321 0.01200 -0.02692 0.03790 77 2S -0.00918 0.00014 -0.01364 0.03765 -0.05903 78 2PX 0.09451 0.04105 -0.08915 -0.03203 0.17343 79 2PY 0.07509 -0.03075 -0.16769 0.07303 -0.05643 80 2PZ 0.07676 -0.00007 -0.08353 -0.01192 0.12953 81 3S 0.08360 0.07864 -0.27972 0.37704 -0.61032 82 3PX 0.06626 0.03037 -0.08319 -0.06919 0.31193 83 3PY 0.14685 -0.07141 -0.50131 0.25103 -0.21922 84 3PZ 0.21053 0.15002 -0.16995 -0.12302 0.11239 85 4XX 0.00716 -0.00464 -0.00414 0.00114 0.01651 86 4YY -0.00248 0.00610 0.00366 -0.01113 -0.00235 87 4ZZ -0.00400 -0.00163 0.00204 0.00326 -0.00466 88 4XY 0.00379 0.00193 -0.00951 -0.00121 0.00861 89 4XZ -0.00437 0.00381 0.00451 -0.00010 0.00060 90 4YZ 0.00511 -0.00313 -0.00709 0.00092 0.00121 91 7 H 1S -0.00358 0.00900 0.00025 -0.05682 0.01440 92 2S 0.09367 0.76867 0.17556 -0.54753 0.20877 93 8 H 1S 0.00262 0.00916 0.00247 -0.05829 -0.00593 94 2S -0.10767 0.76433 -0.15797 -0.58493 -0.12262 95 9 H 1S 0.01172 0.01856 -0.02767 -0.03502 0.02828 96 2S 0.18970 0.12450 -0.66492 -0.65134 -0.44662 97 10 H 1S 0.04535 -0.00505 -0.02739 0.00579 0.03126 98 2S 0.29597 -0.09210 -0.20058 -0.00314 -0.07218 99 11 H 1S -0.04360 -0.00498 0.02801 0.00224 -0.03162 100 2S -0.27240 -0.09227 0.20712 0.01873 0.07304 101 12 H 1S -0.01231 0.01857 0.02986 -0.03732 -0.02314 102 2S -0.19828 0.12561 0.70275 -0.53976 0.53675 103 13 H 1S 0.02035 -0.01507 -0.00522 -0.00391 0.02713 104 2S -0.26254 -0.42820 0.17081 0.21871 0.63863 105 14 H 1S -0.02091 -0.01517 0.00470 -0.00784 -0.02651 106 2S 0.26748 -0.42609 -0.19116 0.10828 -0.66665 107 15 C 1S -0.00011 0.06195 -0.00220 0.08577 -0.00673 108 2S 0.00015 -0.08607 0.00371 -0.15285 0.01207 109 2PX -0.00167 0.11905 -0.00619 0.24852 -0.01972 110 2PY 0.34043 0.00453 0.29390 0.00768 0.01151 111 2PZ 0.00307 -0.20209 0.00376 -0.01348 0.00003 112 3S 0.00219 -1.06302 0.03272 -1.26534 0.09901 113 3PX -0.00326 0.29431 -0.01607 0.64858 -0.05115 114 3PY 0.81089 0.01093 0.64447 0.02104 0.06908 115 3PZ 0.00747 -0.53299 0.00915 -0.04183 0.00085 116 4XX 0.00022 0.00659 -0.00020 0.01027 -0.00070 117 4YY -0.00049 -0.00117 -0.00016 -0.00028 -0.00004 118 4ZZ 0.00021 0.00902 -0.00008 0.00826 -0.00068 119 4XY -0.02275 -0.00015 -0.01165 -0.00048 -0.00365 120 4XZ -0.00025 0.00732 -0.00031 0.00672 -0.00048 121 4YZ 0.01599 0.00006 0.01408 -0.00031 -0.00721 122 16 C 1S 0.06032 -0.01032 -0.04127 0.02003 -0.00600 123 2S -0.12982 -0.00390 0.06002 -0.05361 0.00463 124 2PX 0.03822 0.07721 0.18871 -0.01310 -0.14623 125 2PY 0.11657 -0.05056 0.01525 0.04636 0.01222 126 2PZ -0.05060 -0.08384 -0.02591 0.01921 -0.21562 127 3S -0.46863 0.32699 0.63509 -0.26542 0.19434 128 3PX -0.03076 0.10248 0.43050 -0.06965 -0.13875 129 3PY 0.37323 -0.17347 0.10296 0.14190 -0.10971 130 3PZ 0.15221 -0.16323 -0.24883 0.03310 -0.48488 131 4XX 0.01071 0.00229 -0.00763 0.00081 -0.00001 132 4YY -0.00114 -0.00379 -0.01210 -0.00382 -0.00372 133 4ZZ 0.00401 0.00099 0.00190 0.00476 0.00409 134 4XY -0.00429 0.00701 -0.00946 -0.00375 0.00551 135 4XZ -0.00740 -0.00268 -0.00332 0.00006 0.00628 136 4YZ -0.00067 -0.00524 0.00538 0.00335 0.00760 137 17 C 1S -0.06007 -0.01053 0.04033 0.02260 0.00289 138 2S 0.12904 -0.00346 -0.05770 -0.05630 0.00356 139 2PX -0.03634 0.07490 -0.19314 0.00181 0.15015 140 2PY 0.11552 0.05369 0.01460 -0.04507 0.01661 141 2PZ 0.05007 -0.08278 0.02796 0.05179 0.20894 142 3S 0.46784 0.32763 -0.62401 -0.32074 -0.15015 143 3PX 0.03612 0.09838 -0.43901 -0.06604 0.15795 144 3PY 0.37457 0.18044 0.10223 -0.15720 -0.09305 145 3PZ -0.15208 -0.16074 0.25522 0.11488 0.46909 146 4XX -0.01049 0.00233 0.00769 0.00117 -0.00020 147 4YY 0.00088 -0.00388 0.01217 -0.00273 0.00412 148 4ZZ -0.00411 0.00101 -0.00196 0.00403 -0.00463 149 4XY -0.00480 -0.00702 -0.00944 0.00416 0.00478 150 4XZ 0.00699 -0.00275 0.00352 -0.00071 -0.00657 151 4YZ -0.00021 0.00517 0.00535 -0.00205 0.00841 152 18 H 1S 0.00012 0.04925 -0.00159 0.05125 -0.00365 153 2S -0.00287 1.09227 -0.01822 0.48948 -0.03451 154 19 H 1S 0.04972 -0.01700 0.02051 0.01705 -0.00487 155 2S 0.68903 -0.46191 -0.49171 0.31720 -0.49814 156 20 H 1S -0.05065 -0.01758 -0.02011 0.01675 0.00146 157 2S -0.69663 -0.46534 0.48963 0.41347 0.43712 158 21 H 1S 0.00027 0.04663 -0.00184 0.06464 -0.00473 159 2S 0.00020 0.64574 -0.03122 1.42954 -0.11318 160 22 O 1S 0.06291 0.00012 0.04646 -0.00121 0.00391 161 2S -0.10399 -0.00227 -0.05371 -0.01387 -0.00563 162 2PX 0.01995 0.04346 0.09728 -0.02296 -0.03890 163 2PY 0.11525 -0.00650 0.05353 0.01226 -0.01604 164 2PZ -0.06531 0.00519 -0.04424 -0.01428 -0.08446 165 3S -0.65814 -0.01691 -0.61695 0.03110 -0.06202 166 3PX 0.07274 0.02115 0.09790 -0.06744 -0.04283 167 3PY 0.19063 0.00238 0.16832 0.03661 0.01381 168 3PZ -0.09753 0.05240 -0.06953 -0.02908 -0.10925 169 4XX 0.03038 -0.00407 0.01690 -0.00771 0.00725 170 4YY 0.00482 -0.00152 0.01389 -0.00675 0.00060 171 4ZZ 0.02223 -0.00068 0.02366 -0.00528 -0.00651 172 4XY -0.00118 0.00280 0.00308 -0.00551 0.00259 173 4XZ -0.00970 0.00816 -0.00632 0.01049 0.00328 174 4YZ 0.00244 0.00066 -0.00083 -0.00040 0.00086 175 23 O 1S -0.06369 -0.00074 -0.04540 -0.00355 -0.00401 176 2S 0.10530 -0.00100 0.05279 -0.01100 0.00825 177 2PX -0.01838 0.04244 -0.10002 -0.02081 0.04474 178 2PY 0.11523 0.00805 0.05120 -0.01265 -0.01473 179 2PZ 0.06473 0.00615 0.04713 -0.00005 0.08344 180 3S 0.66711 -0.00698 0.60337 0.06471 0.06026 181 3PX -0.07002 0.01967 -0.10218 -0.06369 0.05725 182 3PY 0.19122 -0.00018 0.16435 -0.02763 0.01849 183 3PZ 0.09651 0.05371 0.07520 -0.01025 0.10982 184 4XX -0.03055 -0.00439 -0.01634 -0.00941 -0.00609 185 4YY -0.00505 -0.00169 -0.01327 -0.00727 0.00044 186 4ZZ -0.02241 -0.00106 -0.02309 -0.00519 0.00710 187 4XY -0.00151 -0.00291 0.00270 0.00575 0.00168 188 4XZ 0.00960 0.00826 0.00593 0.01017 -0.00483 189 4YZ 0.00280 -0.00058 -0.00059 0.00053 0.00062 51 52 53 54 55 V V V V V Eigenvalues -- 0.14487 0.16588 0.17116 0.17658 0.18524 1 1 C 1S 0.01196 0.01774 0.05019 0.00660 -0.02826 2 2S -0.00986 -0.02849 -0.07058 -0.04950 0.02529 3 2PX -0.00928 -0.01193 0.04697 -0.01837 0.03755 4 2PY -0.02146 -0.03956 -0.05821 0.00090 0.06091 5 2PZ 0.01519 -0.00060 -0.08732 0.06089 0.04485 6 3S -0.20560 -0.30863 -0.97059 -0.01646 0.46188 7 3PX 0.01212 -0.02628 0.17495 -0.07194 0.01400 8 3PY -0.13890 -0.19937 -0.01989 -0.02309 0.13894 9 3PZ 0.01570 -0.01269 -0.37465 0.13176 0.05856 10 4XX -0.00037 0.00267 0.00202 0.00512 0.00137 11 4YY -0.00128 -0.00176 -0.00009 -0.00703 0.00073 12 4ZZ 0.00463 -0.00054 0.00318 -0.00533 -0.01043 13 4XY -0.00224 0.00838 0.00128 0.00260 -0.00468 14 4XZ -0.00567 -0.00230 -0.00104 0.00133 0.00529 15 4YZ -0.00455 -0.00722 -0.00136 -0.00451 -0.00900 16 2 C 1S 0.01186 0.01632 -0.05085 0.00830 -0.02822 17 2S -0.01002 -0.02647 0.07065 -0.05230 0.02549 18 2PX -0.01223 -0.01382 -0.04649 -0.01718 0.03709 19 2PY 0.02023 0.03743 -0.06155 -0.00038 -0.06076 20 2PZ 0.01581 0.00263 0.08815 0.05824 0.04338 21 3S -0.20215 -0.28210 0.98409 -0.04208 0.45333 22 3PX 0.00445 -0.03447 -0.17573 -0.06509 0.01111 23 3PY 0.13773 0.19773 -0.03427 0.02426 -0.14441 24 3PZ 0.02053 0.00304 0.37797 0.11674 0.05821 25 4XX -0.00034 0.00276 -0.00194 0.00512 0.00137 26 4YY -0.00122 -0.00202 0.00007 -0.00705 0.00045 27 4ZZ 0.00453 -0.00051 -0.00346 -0.00509 -0.01027 28 4XY 0.00238 -0.00827 0.00144 -0.00254 0.00466 29 4XZ -0.00566 -0.00241 0.00120 0.00120 0.00524 30 4YZ 0.00444 0.00712 -0.00134 0.00456 0.00919 31 3 C 1S -0.04282 -0.06120 -0.02670 -0.01644 0.04116 32 2S 0.06918 0.07277 0.01969 0.00515 -0.04451 33 2PX -0.03731 0.06993 -0.02338 0.02999 -0.09437 34 2PY -0.03701 -0.08283 -0.14667 -0.01113 -0.01649 35 2PZ -0.03519 -0.00570 -0.06099 -0.00576 0.03933 36 3S 0.61346 1.06954 0.62191 0.35162 -0.74781 37 3PX -0.14465 0.20422 0.03505 0.06451 -0.32640 38 3PY -0.21945 -0.31486 -0.38238 0.02146 -0.14136 39 3PZ -0.09836 -0.06455 -0.29458 0.04165 0.11809 40 4XX -0.00072 -0.00326 -0.00041 0.00576 0.00481 41 4YY 0.00102 -0.00455 -0.00847 -0.00335 -0.00694 42 4ZZ -0.00828 -0.00437 0.00303 -0.00623 0.01020 43 4XY 0.00615 -0.00312 -0.00706 0.00494 0.00405 44 4XZ 0.00110 0.00319 -0.00349 0.00410 -0.00176 45 4YZ 0.00472 -0.00107 0.00781 -0.00237 -0.00177 46 4 C 1S 0.01294 0.03949 0.06710 0.03372 -0.04090 47 2S -0.02667 -0.02995 -0.07530 -0.03315 0.03920 48 2PX 0.16999 -0.04650 -0.01856 -0.05231 -0.03335 49 2PY -0.00645 0.06654 -0.09923 0.04511 -0.04901 50 2PZ 0.15927 -0.06767 0.02353 0.06057 0.03295 51 3S -0.14305 -0.75141 -1.11416 -0.62875 0.73615 52 3PX 0.39745 -0.03039 -0.02691 0.00080 -0.23243 53 3PY 0.10664 0.30902 -0.26845 0.21037 -0.23987 54 3PZ 0.40916 -0.20558 0.13255 0.14686 0.22746 55 4XX 0.00159 0.00183 -0.00075 -0.00510 -0.00153 56 4YY -0.00557 0.00162 0.01912 -0.00136 0.00080 57 4ZZ 0.00534 0.00586 -0.00664 0.01337 -0.00751 58 4XY 0.00950 0.00632 0.00238 0.00101 -0.00526 59 4XZ -0.00348 -0.00480 0.00336 -0.00434 0.01120 60 4YZ 0.00490 -0.01136 -0.00128 0.00258 0.00514 61 5 C 1S 0.01325 0.03790 -0.06777 0.03562 -0.03959 62 2S -0.02696 -0.02786 0.07564 -0.03488 0.03721 63 2PX 0.16933 -0.04545 0.01861 -0.05289 -0.03482 64 2PY 0.00359 -0.06845 -0.09747 -0.04397 0.04898 65 2PZ 0.16013 -0.06873 -0.02112 0.06096 0.03288 66 3S -0.14844 -0.72678 1.12723 -0.66492 0.71933 67 3PX 0.39563 -0.02493 0.02593 0.00211 -0.24043 68 3PY -0.11332 -0.31125 -0.25998 -0.20390 0.23433 69 3PZ 0.41020 -0.21138 -0.12419 0.14682 0.22985 70 4XX 0.00206 0.00193 0.00048 -0.00513 -0.00148 71 4YY -0.00575 0.00077 -0.01910 -0.00082 0.00129 72 4ZZ 0.00518 0.00638 0.00669 0.01313 -0.00777 73 4XY -0.00937 -0.00616 0.00285 -0.00108 0.00501 74 4XZ -0.00359 -0.00515 -0.00310 -0.00420 0.01130 75 4YZ -0.00517 0.01118 -0.00218 -0.00281 -0.00492 76 6 C 1S -0.04284 -0.06038 0.02880 -0.01700 0.04007 77 2S 0.06979 0.07222 -0.02250 0.00490 -0.04241 78 2PX -0.04022 0.07009 0.02277 0.02929 -0.09658 79 2PY 0.03377 0.07855 -0.14947 0.01474 0.01773 80 2PZ -0.03660 -0.00297 0.05969 -0.00749 0.03768 81 3S 0.60724 1.04944 -0.65635 0.36951 -0.73394 82 3PX -0.15081 0.20058 -0.03838 0.06654 -0.32994 83 3PY 0.21421 0.30540 -0.39575 -0.01882 0.15043 84 3PZ -0.09874 -0.05390 0.29435 0.03348 0.11567 85 4XX -0.00084 -0.00321 0.00087 0.00581 0.00469 86 4YY 0.00118 -0.00431 0.00812 -0.00376 -0.00704 87 4ZZ -0.00833 -0.00448 -0.00270 -0.00608 0.01029 88 4XY -0.00641 0.00285 -0.00743 -0.00478 -0.00382 89 4XZ 0.00115 0.00333 0.00333 0.00386 -0.00182 90 4YZ -0.00465 0.00128 0.00806 0.00212 0.00142 91 7 H 1S 0.01270 -0.01341 0.02209 -0.01953 -0.06653 92 2S 0.12699 0.22435 0.85860 -0.15241 -0.43856 93 8 H 1S 0.01253 -0.01422 -0.02291 -0.01867 -0.06645 94 2S 0.11900 0.19754 -0.87352 -0.12307 -0.43944 95 9 H 1S 0.00224 -0.03447 -0.05600 -0.01181 -0.01520 96 2S -0.51765 -0.79191 -0.84445 -0.11143 0.10381 97 10 H 1S -0.03961 -0.00416 0.00875 -0.02901 0.02784 98 2S -0.67061 0.47938 0.30366 0.22511 -0.14156 99 11 H 1S -0.03857 -0.00467 -0.00895 -0.02872 0.02857 100 2S -0.66287 0.46998 -0.31107 0.23504 -0.12779 101 12 H 1S 0.00290 -0.03302 0.05644 -0.01305 -0.01611 102 2S -0.50690 -0.76566 0.86820 -0.12735 0.08087 103 13 H 1S 0.03805 -0.00926 0.01368 0.05546 -0.00152 104 2S 0.73386 0.07027 -0.36263 0.57777 -0.14659 105 14 H 1S 0.03828 -0.00983 -0.01196 0.05573 -0.00123 106 2S 0.72800 0.07650 0.37275 0.56677 -0.15077 107 15 C 1S 0.00623 0.04688 -0.00230 -0.09687 -0.01616 108 2S -0.00078 -0.08407 0.00389 0.15823 0.01910 109 2PX -0.10549 -0.27074 0.00546 0.18706 -0.15786 110 2PY 0.00249 -0.00259 -0.13787 0.00400 0.00272 111 2PZ -0.00974 -0.09694 -0.00461 -0.19264 -0.36112 112 3S -0.05067 -0.52215 0.02595 1.06250 0.17107 113 3PX -0.27897 -0.76118 0.01593 0.58052 -0.43801 114 3PY 0.00636 -0.00648 -0.31054 0.01035 0.00813 115 3PZ -0.04652 -0.22286 -0.01359 -0.59348 -1.01213 116 4XX -0.00148 -0.00847 -0.00003 -0.00356 -0.00196 117 4YY -0.00403 0.01717 -0.00033 -0.01272 -0.01180 118 4ZZ 0.00245 -0.00561 0.00011 0.00415 0.01471 119 4XY -0.00004 0.00004 0.00790 -0.00023 -0.00003 120 4XZ -0.00547 -0.00806 0.00057 0.02549 0.00696 121 4YZ 0.00013 0.00003 -0.00864 0.00008 -0.00010 122 16 C 1S 0.01301 -0.01754 0.02565 -0.04073 0.02207 123 2S -0.01189 0.04171 -0.04557 0.05377 -0.04852 124 2PX 0.11001 -0.10993 -0.06090 -0.03994 0.02880 125 2PY -0.00489 -0.04617 -0.00490 -0.08730 0.07729 126 2PZ -0.12155 0.10014 0.05891 -0.03154 0.00689 127 3S -0.13569 0.08540 -0.25585 0.77982 -0.32053 128 3PX 0.29688 -0.20629 -0.20474 -0.09943 0.05204 129 3PY 0.08580 0.00437 0.17977 -0.40460 0.13241 130 3PZ -0.30491 0.19512 0.23777 -0.10199 0.00880 131 4XX 0.00541 -0.00418 0.00211 -0.00746 0.00148 132 4YY -0.00735 0.00107 0.00994 0.00771 0.00106 133 4ZZ 0.00039 -0.00053 -0.00107 -0.00192 -0.00057 134 4XY 0.00634 -0.01581 0.00373 -0.00083 0.00112 135 4XZ -0.00691 0.00597 0.00014 0.01414 -0.00178 136 4YZ -0.01873 0.01217 -0.00525 -0.00373 -0.00934 137 17 C 1S 0.01379 -0.01834 -0.02604 -0.03987 0.02238 138 2S -0.01324 0.04336 0.04549 0.05237 -0.04983 139 2PX 0.10432 -0.10838 0.06384 -0.04266 0.02693 140 2PY 0.00678 0.04351 -0.00379 0.08748 -0.07775 141 2PZ -0.12369 0.09934 -0.06292 -0.02873 0.00472 142 3S -0.14498 0.09304 0.27238 0.76938 -0.31758 143 3PX 0.28621 -0.20181 0.20863 -0.11089 0.04882 144 3PY -0.07941 -0.00493 0.19561 0.40123 -0.13951 145 3PZ -0.30625 0.18920 -0.24349 -0.08886 0.00770 146 4XX 0.00578 -0.00447 -0.00225 -0.00738 0.00156 147 4YY -0.00790 0.00127 -0.00945 0.00788 0.00087 148 4ZZ 0.00090 -0.00076 0.00082 -0.00182 -0.00035 149 4XY -0.00641 0.01575 0.00331 0.00037 -0.00120 150 4XZ -0.00708 0.00630 0.00009 0.01408 -0.00180 151 4YZ 0.01854 -0.01224 -0.00479 0.00416 0.00937 152 18 H 1S 0.01580 -0.01232 0.00087 0.01948 0.08337 153 2S 0.19029 0.77779 -0.00404 -0.02864 1.33275 154 19 H 1S -0.04840 0.04879 0.00140 -0.05606 -0.01653 155 2S -0.34989 0.21142 0.45629 -0.76111 0.28873 156 20 H 1S -0.04896 0.04875 -0.00451 -0.05591 -0.01656 157 2S -0.34279 0.20010 -0.48174 -0.74646 0.29410 158 21 H 1S 0.00242 -0.05643 0.00071 0.00921 -0.01450 159 2S -0.30534 -0.78011 -0.00092 -0.15028 -1.05597 160 22 O 1S -0.03877 -0.00107 -0.01703 0.06873 0.00647 161 2S 0.05867 -0.00816 0.01100 -0.09004 -0.01659 162 2PX 0.11042 -0.09797 -0.05195 0.00194 0.09653 163 2PY -0.07491 -0.05356 -0.03995 0.21718 0.05866 164 2PZ -0.04889 0.13042 0.03076 0.01140 -0.00326 165 3S 0.48716 0.05702 0.26271 -0.91376 -0.07255 166 3PX 0.21805 -0.14459 -0.04723 -0.02487 0.20843 167 3PY -0.16837 -0.12888 -0.08676 0.41496 0.12968 168 3PZ -0.08182 0.22306 0.06379 0.03060 0.02118 169 4XX -0.00926 0.00275 -0.01223 0.02594 0.00088 170 4YY -0.00985 -0.00496 -0.00584 0.01793 0.00105 171 4ZZ -0.01311 -0.00343 -0.01171 0.03015 -0.00384 172 4XY 0.00005 -0.00239 -0.00046 0.01135 0.00663 173 4XZ -0.00453 -0.00653 0.00325 0.00737 0.00805 174 4YZ 0.00354 0.00509 0.00261 -0.00487 0.00590 175 23 O 1S -0.03965 -0.00052 0.01898 0.06826 0.00623 176 2S 0.05952 -0.00867 -0.01337 -0.08981 -0.01662 177 2PX 0.10670 -0.09685 0.05648 0.00239 0.09576 178 2PY 0.07806 0.04971 -0.04677 -0.21632 -0.05687 179 2PZ -0.04738 0.12998 -0.03532 0.00895 -0.00415 180 3S 0.49970 0.04936 -0.28941 -0.90594 -0.06799 181 3PX 0.21317 -0.14389 0.05481 -0.02216 0.20816 182 3PY 0.17534 0.12184 -0.10139 -0.41321 -0.12615 183 3PZ -0.07861 0.22259 -0.07095 0.02592 0.01980 184 4XX -0.00950 0.00306 0.01288 0.02579 0.00084 185 4YY -0.01003 -0.00465 0.00643 0.01742 0.00100 186 4ZZ -0.01384 -0.00322 0.01260 0.02994 -0.00431 187 4XY -0.00002 0.00252 -0.00089 -0.01133 -0.00678 188 4XZ -0.00438 -0.00654 -0.00282 0.00723 0.00807 189 4YZ -0.00351 -0.00511 0.00266 0.00463 -0.00575 56 57 58 59 60 V V V V V Eigenvalues -- 0.19359 0.20087 0.20279 0.24190 0.24374 1 1 C 1S -0.03389 -0.07109 0.02284 -0.02292 0.01760 2 2S 0.07541 0.13623 -0.01531 0.02590 -0.03108 3 2PX -0.01172 -0.05847 0.03772 0.00241 0.03353 4 2PY 0.04268 0.01716 -0.04295 -0.07918 -0.11024 5 2PZ 0.06999 0.04203 -0.05751 0.06741 -0.10363 6 3S 0.36466 0.56519 -0.45952 0.52638 -0.54930 7 3PX -0.16168 -0.44790 0.06815 -0.10041 0.31431 8 3PY 0.24103 0.32534 -0.21731 -0.32355 -0.38809 9 3PZ 0.39928 0.58857 -0.10489 0.27584 -0.43884 10 4XX 0.00305 0.00005 0.00039 0.00152 0.00016 11 4YY -0.00161 -0.01743 0.00112 -0.01282 0.01064 12 4ZZ -0.00287 -0.00245 0.00446 0.00733 -0.01250 13 4XY -0.00115 -0.00427 0.00406 -0.00058 -0.00493 14 4XZ -0.00111 0.00160 -0.00164 -0.00534 0.01022 15 4YZ 0.00240 0.00607 0.00338 0.00427 -0.00741 16 2 C 1S 0.03359 0.07290 0.01580 0.02423 0.01530 17 2S -0.07517 -0.13693 -0.00218 -0.02824 -0.02822 18 2PX 0.01155 0.06219 0.03106 0.00124 0.03300 19 2PY 0.04303 0.02268 0.04210 -0.06851 0.11868 20 2PZ -0.06861 -0.04781 -0.05321 -0.07707 -0.09673 21 3S -0.35975 -0.60678 -0.40070 -0.56935 -0.49751 22 3PX 0.15921 0.45055 0.02284 0.12976 0.30158 23 3PY 0.24720 0.35795 0.18582 -0.28490 0.42496 24 3PZ -0.39453 -0.59314 -0.04878 -0.31652 -0.41081 25 4XX -0.00304 0.00010 0.00040 -0.00148 0.00019 26 4YY 0.00153 0.01730 -0.00054 0.01357 0.00933 27 4ZZ 0.00285 0.00294 0.00410 -0.00826 -0.01158 28 4XY -0.00114 -0.00477 -0.00357 -0.00039 0.00470 29 4XZ 0.00107 -0.00185 -0.00153 0.00616 0.00973 30 4YZ 0.00258 0.00597 -0.00401 0.00522 0.00749 31 3 C 1S -0.02929 -0.05280 -0.04600 0.02379 0.03195 32 2S 0.04894 0.10831 0.06058 -0.03370 -0.03606 33 2PX -0.01714 -0.01975 0.06367 -0.01229 -0.16031 34 2PY 0.02830 -0.11448 -0.03209 -0.05236 -0.20722 35 2PZ -0.03779 0.02348 -0.03656 0.06136 0.09902 36 3S 0.23758 0.46283 0.78168 -0.53563 -0.58578 37 3PX 0.11408 -0.30094 0.08336 0.00011 -0.69929 38 3PY -0.12139 -0.83286 -0.10724 -0.20458 -1.01285 39 3PZ 0.02647 -0.05250 -0.07419 0.26967 0.47712 40 4XX -0.00709 -0.00203 -0.00937 -0.00035 0.00467 41 4YY 0.00343 0.00094 0.00041 -0.01155 0.00193 42 4ZZ -0.00316 -0.00930 -0.00008 0.01442 -0.00271 43 4XY -0.00552 0.00522 -0.00622 -0.00709 0.00546 44 4XZ 0.00332 0.00972 -0.00120 -0.00481 0.00085 45 4YZ -0.00373 -0.00713 0.00608 -0.00728 -0.00209 46 4 C 1S 0.08861 -0.01765 0.00880 -0.02647 -0.04310 47 2S -0.08644 -0.03423 -0.00903 0.01721 0.02649 48 2PX -0.14586 0.10541 0.06172 -0.17138 -0.08404 49 2PY 0.04211 0.05339 0.00093 -0.09645 -0.03782 50 2PZ -0.03818 0.05414 -0.09055 -0.20544 0.06406 51 3S -1.49321 0.82342 -0.12525 0.52162 0.97904 52 3PX -0.49270 0.14913 0.13930 -0.82877 -0.63497 53 3PY -0.05571 0.55335 0.06346 -0.28412 -0.23879 54 3PZ -0.19159 0.41207 -0.31501 -0.70368 0.58277 55 4XX 0.00802 0.00170 0.00887 -0.00658 -0.01287 56 4YY 0.00914 -0.00343 -0.00117 0.00445 0.00152 57 4ZZ 0.00648 0.00066 -0.00632 -0.00508 0.00419 58 4XY 0.00314 -0.00094 0.00957 0.00487 -0.00934 59 4XZ -0.00400 -0.00349 -0.00450 0.00573 0.02227 60 4YZ 0.00113 -0.00493 -0.01319 0.00474 0.00927 61 5 C 1S -0.08882 0.01794 0.00654 0.02247 -0.04579 62 2S 0.08663 0.03345 -0.01207 -0.01479 0.02850 63 2PX 0.14508 -0.09902 0.07319 0.16449 -0.10015 64 2PY 0.04331 0.05365 -0.00459 -0.09407 0.04173 65 2PZ 0.04000 -0.06188 -0.08497 0.20899 0.04789 66 3S 1.49689 -0.82166 -0.03501 -0.43129 1.03152 67 3PX 0.49154 -0.14228 0.15742 0.77272 -0.71126 68 3PY -0.05275 0.55161 -0.11492 -0.26521 0.23648 69 3PZ 0.19559 -0.43116 -0.27493 0.74791 0.52900 70 4XX -0.00804 -0.00081 0.00912 0.00537 -0.01344 71 4YY -0.00913 0.00331 -0.00206 -0.00435 0.00203 72 4ZZ -0.00647 -0.00145 -0.00598 0.00546 0.00363 73 4XY 0.00322 -0.00195 -0.00922 0.00580 0.00835 74 4XZ 0.00414 0.00320 -0.00508 -0.00372 0.02293 75 4YZ 0.00102 -0.00353 0.01363 0.00372 -0.00941 76 6 C 1S 0.02946 0.04841 -0.05108 -0.02060 0.03389 77 2S -0.04900 -0.10206 0.07072 0.02976 -0.03897 78 2PX 0.01524 0.02596 0.06096 -0.00111 -0.16282 79 2PY 0.02823 -0.10962 0.04475 -0.03431 0.20849 80 2PZ 0.03861 -0.02803 -0.03358 -0.05320 0.10709 81 3S -0.24093 -0.39122 0.82863 0.47730 -0.62916 82 3PX -0.11715 0.31181 0.05067 -0.06007 -0.70969 83 3PY -0.11888 -0.81200 0.18941 -0.11579 1.01607 84 3PZ -0.02784 0.03565 -0.07602 -0.22855 0.51630 85 4XX 0.00723 0.00104 -0.00966 0.00086 0.00469 86 4YY -0.00347 -0.00064 0.00075 0.01170 0.00081 87 4ZZ 0.00313 0.00918 -0.00117 -0.01475 -0.00145 88 4XY -0.00548 0.00594 0.00564 -0.00768 -0.00498 89 4XZ -0.00338 -0.00963 -0.00010 0.00486 0.00036 90 4YZ -0.00383 -0.00796 -0.00530 -0.00660 0.00292 91 7 H 1S -0.02247 -0.03186 0.02674 0.02389 -0.02721 92 2S -0.73417 -1.08966 0.48996 -0.23899 0.85909 93 8 H 1S 0.02171 0.03390 0.02365 -0.02620 -0.02501 94 2S 0.72854 1.13429 0.38421 0.31021 0.83814 95 9 H 1S -0.01809 -0.03175 -0.01574 -0.06206 -0.00740 96 2S -0.20566 -1.12189 -0.44390 -0.10813 -0.92546 97 10 H 1S 0.02556 0.00827 0.00901 0.02210 0.04051 98 2S 1.16178 -0.37492 0.02030 0.79106 0.05627 99 11 H 1S -0.02531 -0.00694 0.00979 -0.01840 0.04270 100 2S -1.16353 0.37246 -0.02234 -0.78426 0.12791 101 12 H 1S 0.01802 0.02998 -0.01836 0.06125 -0.01244 102 2S 0.20236 1.07078 -0.55242 0.03417 -0.93346 103 13 H 1S -0.01761 -0.02637 -0.05824 0.05191 0.06082 104 2S -0.35201 -0.40226 -0.33740 1.25648 0.04558 105 14 H 1S 0.01788 0.02043 -0.06031 -0.04663 0.06455 106 2S 0.35601 0.36443 -0.37318 -1.25017 0.14747 107 15 C 1S 0.00032 -0.00454 -0.09560 -0.00056 -0.01371 108 2S -0.00058 0.00826 0.17211 0.00072 0.01998 109 2PX -0.00122 0.00414 0.09678 0.00142 0.03187 110 2PY 0.02410 -0.02334 0.00227 -0.03333 0.00062 111 2PZ -0.00134 -0.00400 -0.05888 0.00356 0.09441 112 3S -0.00470 0.06009 1.27239 0.00760 0.18740 113 3PX -0.00312 0.01672 0.37977 0.00633 0.15317 114 3PY -0.08976 -0.15228 0.01164 -0.00842 0.00020 115 3PZ -0.00504 -0.01466 -0.23095 0.00835 0.21485 116 4XX -0.00002 0.00072 0.01426 -0.00008 -0.00158 117 4YY 0.00000 -0.00123 -0.02353 0.00007 0.00294 118 4ZZ 0.00003 0.00038 0.00626 -0.00017 -0.00523 119 4XY -0.00141 -0.00026 0.00008 -0.00008 0.00000 120 4XZ -0.00001 0.00060 0.01289 -0.00005 -0.00115 121 4YZ -0.00467 0.00158 -0.00024 0.00344 -0.00008 122 16 C 1S -0.04018 0.03814 0.05412 0.04265 -0.01115 123 2S 0.04067 -0.07444 -0.08799 -0.08797 0.02336 124 2PX -0.04594 -0.00549 0.04341 0.04649 -0.03656 125 2PY 0.02593 0.02684 0.16260 -0.01028 -0.02226 126 2PZ -0.14078 0.08644 0.03447 0.12564 0.03312 127 3S 0.81112 -0.36897 -0.87277 -0.66013 0.10813 128 3PX 0.10193 -0.10667 0.06045 -0.08001 0.02856 129 3PY 0.17273 0.36237 0.37521 -0.09460 -0.00847 130 3PZ -0.35428 0.25843 0.05142 0.44040 0.00905 131 4XX -0.00020 0.00410 0.00167 0.00467 -0.00365 132 4YY -0.01195 0.00987 0.00198 0.00831 0.00098 133 4ZZ -0.00082 -0.00148 0.00336 -0.00375 0.00014 134 4XY 0.00132 0.00068 0.01144 -0.00024 -0.00577 135 4XZ 0.00250 -0.00092 -0.00349 -0.00693 0.00102 136 4YZ 0.00523 -0.00558 -0.00247 -0.00423 0.00377 137 17 C 1S 0.04034 -0.03240 0.05752 -0.04340 -0.00736 138 2S -0.04090 0.06503 -0.09424 0.08947 0.01547 139 2PX 0.04721 0.01031 0.04441 -0.04992 -0.03315 140 2PY 0.02347 0.01078 -0.16490 -0.00693 0.02147 141 2PZ 0.14005 -0.08299 0.04076 -0.12238 0.04436 142 3S -0.81212 0.27927 -0.90668 0.66658 0.05203 143 3PX -0.10004 0.11153 0.05294 0.08212 0.01914 144 3PY 0.16704 0.32774 -0.40938 -0.08652 0.01024 145 3PZ 0.35379 -0.24728 0.07020 -0.44036 0.04692 146 4XX 0.00020 -0.00386 0.00227 -0.00502 -0.00331 147 4YY 0.01183 -0.00941 0.00260 -0.00812 0.00178 148 4ZZ 0.00092 0.00160 0.00331 0.00366 -0.00016 149 4XY 0.00126 -0.00037 -0.01142 0.00026 0.00568 150 4XZ -0.00266 0.00046 -0.00376 0.00707 0.00061 151 4YZ 0.00567 -0.00538 0.00296 -0.00474 -0.00334 152 18 H 1S 0.00058 0.00078 0.00982 -0.00154 -0.03855 153 2S 0.00912 -0.01825 -0.47249 -0.01632 -0.41007 154 19 H 1S -0.02523 0.02049 0.00314 0.03833 0.00094 155 2S -0.61295 0.69927 0.79813 0.68340 -0.05086 156 20 H 1S 0.02461 -0.02004 0.00508 -0.03816 0.00424 157 2S 0.60952 -0.61611 0.86352 -0.68555 0.01318 158 21 H 1S -0.00009 0.00240 0.04952 -0.00019 -0.00422 159 2S -0.00359 -0.01678 -0.28545 0.00648 0.16055 160 22 O 1S 0.00047 -0.00087 0.01056 -0.00059 0.00856 161 2S -0.00286 -0.00797 -0.00338 -0.01669 -0.02674 162 2PX -0.01824 -0.02107 0.14950 -0.02130 -0.05418 163 2PY -0.03214 0.01114 0.15633 0.03029 0.00578 164 2PZ -0.02594 0.02952 -0.11691 0.04437 -0.01652 165 3S -0.00378 0.05869 -0.18276 0.08849 -0.05465 166 3PX -0.04831 -0.03609 0.28114 0.02767 -0.06700 167 3PY -0.03601 -0.03249 0.30851 0.00717 0.01592 168 3PZ -0.02813 0.05873 -0.23632 0.04623 -0.02570 169 4XX 0.00237 -0.00390 0.00383 -0.00237 0.00232 170 4YY 0.00330 -0.00096 0.00908 -0.00888 -0.00364 171 4ZZ -0.00749 -0.00103 0.00527 0.00047 -0.00057 172 4XY 0.00508 -0.00054 0.00014 -0.00474 -0.00106 173 4XZ 0.00306 -0.00088 0.00646 -0.00459 -0.00186 174 4YZ -0.00410 -0.00024 -0.00572 0.00377 -0.00034 175 23 O 1S -0.00091 0.00162 0.01039 0.00132 0.00846 176 2S 0.00338 0.00783 -0.00408 0.01420 -0.02787 177 2PX 0.01971 0.03642 0.14764 0.01636 -0.05557 178 2PY -0.03137 -0.00269 -0.15347 0.03031 -0.00840 179 2PZ 0.02535 -0.04125 -0.11557 -0.04491 -0.01270 180 3S 0.00951 -0.07243 -0.17571 -0.09270 -0.04664 181 3PX 0.05112 0.06549 0.27817 -0.03311 -0.06475 182 3PY -0.03363 -0.05938 -0.29788 0.00619 -0.01607 183 3PZ 0.02804 -0.08259 -0.23343 -0.04771 -0.02172 184 4XX -0.00262 0.00407 0.00339 0.00259 0.00211 185 4YY -0.00322 0.00183 0.00880 0.00835 -0.00422 186 4ZZ 0.00713 0.00131 0.00528 -0.00047 -0.00051 187 4XY 0.00510 -0.00060 -0.00028 -0.00472 0.00148 188 4XZ -0.00289 0.00152 0.00631 0.00430 -0.00229 189 4YZ -0.00441 0.00028 0.00582 0.00394 -0.00005 61 62 63 64 65 V V V V V Eigenvalues -- 0.24685 0.30904 0.31352 0.32702 0.36142 1 1 C 1S -0.00876 -0.04300 -0.06270 0.02206 0.01072 2 2S 0.01270 0.04443 0.03327 -0.03203 -0.00441 3 2PX 0.11793 -0.07678 0.04542 -0.02986 0.01479 4 2PY -0.04435 -0.18891 0.04929 0.01203 -0.03059 5 2PZ -0.11366 -0.02013 -0.14419 0.04205 0.04448 6 3S 0.24694 1.29801 2.02230 -0.63095 -0.46901 7 3PX 0.36439 -0.27982 0.35099 -0.10823 -0.04696 8 3PY -0.28354 -1.35006 0.73531 0.23421 0.12715 9 3PZ -0.56048 0.08569 -1.15746 0.30764 0.37327 10 4XX -0.00398 0.00548 0.00314 0.00180 0.00622 11 4YY -0.00436 -0.02148 0.00629 0.00178 -0.00680 12 4ZZ 0.00800 0.01329 -0.02136 -0.00612 0.00023 13 4XY 0.00507 0.00154 -0.01212 -0.00264 0.00116 14 4XZ 0.00216 -0.01727 0.00134 0.00155 0.00984 15 4YZ -0.00470 0.00141 0.03107 0.00112 0.00236 16 2 C 1S 0.00896 0.04337 -0.06162 -0.02396 -0.01102 17 2S -0.01285 -0.04456 0.03197 0.03361 0.00486 18 2PX -0.11739 0.07804 0.04505 0.03186 -0.01516 19 2PY -0.04593 -0.18791 -0.04814 0.01117 -0.02907 20 2PZ 0.11224 0.01804 -0.14304 -0.04605 -0.04516 21 3S -0.25311 -1.30937 1.99090 0.69152 0.48021 22 3PX -0.35921 0.29073 0.35511 0.11668 0.04675 23 3PY -0.29080 -1.34148 -0.73084 0.21692 0.12868 24 3PZ 0.55365 -0.09916 -1.15512 -0.33860 -0.37875 25 4XX 0.00387 -0.00554 0.00299 -0.00171 -0.00622 26 4YY 0.00467 0.02147 0.00739 -0.00154 0.00688 27 4ZZ -0.00815 -0.01311 -0.02237 0.00554 -0.00034 28 4XY 0.00515 0.00095 0.01213 -0.00215 0.00131 29 4XZ -0.00198 0.01726 0.00196 -0.00159 -0.01000 30 4YZ -0.00447 0.00234 -0.03063 -0.00014 0.00258 31 3 C 1S 0.00610 0.05429 0.05260 0.01558 0.00321 32 2S -0.02568 -0.05978 -0.04744 0.00721 0.05326 33 2PX 0.03313 -0.17700 0.07963 -0.03149 0.00696 34 2PY -0.05218 -0.03235 -0.11815 0.01601 0.00476 35 2PZ 0.02755 -0.00129 -0.23291 -0.00538 0.01442 36 3S 0.17834 -1.38388 -1.49009 -0.50349 -0.37844 37 3PX -0.06733 -0.67819 0.51389 0.05412 0.04559 38 3PY -0.15970 -0.09827 -0.83662 -0.24355 -0.18971 39 3PZ 0.39810 0.19347 -1.40438 -0.21180 -0.19842 40 4XX -0.00241 0.00877 -0.00099 -0.01222 -0.00511 41 4YY 0.00593 -0.01939 -0.00213 0.00757 0.00231 42 4ZZ -0.00228 0.01681 0.01058 0.00652 0.00684 43 4XY 0.01324 0.00868 -0.00589 -0.01127 0.01161 44 4XZ 0.00357 -0.01153 0.00212 0.00106 -0.00298 45 4YZ -0.01962 -0.01577 0.01647 0.00331 0.00653 46 4 C 1S -0.05843 -0.01794 0.01243 -0.00755 0.00779 47 2S 0.05791 0.02166 -0.00936 -0.01091 -0.01315 48 2PX -0.14007 -0.10740 0.01110 0.09346 -0.00093 49 2PY 0.30090 -0.16123 0.06825 -0.02636 0.01697 50 2PZ 0.03893 0.22512 -0.02471 -0.03328 0.03786 51 3S 1.08535 0.28578 -0.51224 0.31092 -0.06616 52 3PX -0.56713 -0.50486 0.10840 0.06120 0.05897 53 3PY 1.33378 -0.62823 0.29890 -0.09229 0.08703 54 3PZ 0.19349 0.94762 0.15344 -0.02614 0.13731 55 4XX 0.00675 0.00270 -0.00218 0.01187 0.00276 56 4YY -0.02637 0.00957 0.01162 0.00052 -0.00016 57 4ZZ 0.01209 -0.01357 -0.00897 -0.01069 0.00114 58 4XY 0.00489 0.00244 0.02346 -0.00261 0.00115 59 4XZ 0.00490 0.01256 0.00490 0.00680 -0.00027 60 4YZ -0.00390 -0.00323 -0.00150 0.00138 0.00065 61 5 C 1S 0.05807 0.01787 0.01233 0.00797 -0.00760 62 2S -0.05777 -0.02155 -0.00980 0.01038 0.01323 63 2PX 0.13677 0.10845 0.01494 -0.09189 0.00037 64 2PY 0.30326 -0.15670 -0.06773 -0.02782 0.01645 65 2PZ -0.03380 -0.22700 -0.02771 0.03329 -0.03804 66 3S -1.07681 -0.28301 -0.50421 -0.32757 0.06117 67 3PX 0.54997 0.50928 0.11659 -0.05377 -0.05764 68 3PY 1.34362 -0.60880 -0.30055 -0.10350 0.08681 69 3PZ -0.16942 -0.95564 0.14409 0.02837 -0.13645 70 4XX -0.00691 -0.00277 -0.00146 -0.01157 -0.00286 71 4YY 0.02653 -0.00950 0.01118 -0.00046 0.00029 72 4ZZ -0.01215 0.01359 -0.00917 0.01032 -0.00103 73 4XY 0.00475 0.00287 -0.02359 -0.00306 0.00095 74 4XZ -0.00461 -0.01250 0.00468 -0.00667 0.00013 75 4YZ -0.00343 -0.00375 0.00179 0.00133 0.00081 76 6 C 1S -0.00590 -0.05456 0.05279 -0.01422 -0.00291 77 2S 0.02532 0.06019 -0.04639 -0.00869 -0.05271 78 2PX -0.03436 0.17669 0.07831 0.03385 -0.00632 79 2PY -0.05047 -0.03102 0.12134 0.02064 0.00326 80 2PZ -0.02737 0.00251 -0.23163 -0.00193 -0.01559 81 3S -0.18134 1.39181 -1.50038 0.46670 0.36589 82 3PX 0.06154 0.67581 0.51101 -0.03820 -0.03624 83 3PY -0.14581 -0.09134 0.86879 -0.22150 -0.18889 84 3PZ -0.39586 -0.18719 -1.40156 0.16307 0.18907 85 4XX 0.00221 -0.00885 -0.00152 0.01224 0.00535 86 4YY -0.00517 0.01992 -0.00127 -0.00759 -0.00267 87 4ZZ 0.00172 -0.01726 0.01034 -0.00622 -0.00662 88 4XY 0.01331 0.00814 0.00612 -0.01096 0.01158 89 4XZ -0.00322 0.01178 0.00239 -0.00132 0.00325 90 4YZ -0.01973 -0.01496 -0.01690 0.00277 0.00666 91 7 H 1S 0.01058 0.06706 0.07721 0.00951 -0.02499 92 2S 0.73611 0.16727 0.18774 -0.14099 -0.15620 93 8 H 1S -0.01066 -0.06755 0.07717 -0.00656 0.02509 94 2S -0.72881 -0.16666 0.18111 0.14541 0.15739 95 9 H 1S 0.04203 -0.08223 -0.02157 0.03605 0.00134 96 2S -0.07846 0.12783 -0.41797 0.05734 -0.10638 97 10 H 1S 0.04762 0.01611 -0.04357 0.03367 0.00765 98 2S 0.62952 -0.20974 0.06174 -0.25867 -0.02650 99 11 H 1S -0.04718 -0.01591 -0.04263 -0.03396 -0.00878 100 2S -0.62996 0.20982 0.05465 0.25674 0.02686 101 12 H 1S -0.04184 0.08226 -0.02012 -0.03540 -0.00299 102 2S 0.07080 -0.12904 -0.41743 -0.07554 0.11158 103 13 H 1S -0.04883 0.01759 -0.03244 0.05141 -0.00503 104 2S -0.30936 -0.55161 0.19695 0.27218 -0.20872 105 14 H 1S 0.04940 -0.01713 -0.03101 -0.05328 0.00474 106 2S 0.31140 0.55209 0.20752 -0.26489 0.21041 107 15 C 1S -0.00020 0.00005 0.00012 -0.00001 0.00001 108 2S 0.00047 0.00032 -0.01807 -0.00043 0.00013 109 2PX 0.00070 0.00007 -0.01438 0.00005 0.00140 110 2PY -0.05650 -0.00881 0.00168 -0.06807 -0.30152 111 2PZ 0.00013 0.00002 -0.03931 -0.00105 -0.00246 112 3S 0.00231 -0.00128 -0.00659 0.00038 -0.00068 113 3PX 0.00223 -0.00054 0.00327 0.00414 -0.00110 114 3PY -0.17123 -0.06119 0.01300 -0.85256 0.21297 115 3PZ -0.00011 0.00063 -0.07535 -0.00769 0.00172 116 4XX -0.00002 0.00006 -0.00017 -0.00010 -0.00007 117 4YY 0.00003 0.00000 -0.00636 0.00009 0.00022 118 4ZZ -0.00005 0.00000 -0.00035 -0.00012 -0.00015 119 4XY 0.00441 0.00202 -0.00007 0.00649 0.01143 120 4XZ 0.00006 -0.00001 0.00415 0.00016 0.00013 121 4YZ -0.00288 0.00168 0.00017 -0.01065 -0.01226 122 16 C 1S 0.00179 -0.01426 -0.00818 -0.00786 0.11237 123 2S -0.01233 0.01408 0.02918 -0.03059 -0.11157 124 2PX 0.02582 -0.02625 -0.01060 0.18240 0.15011 125 2PY 0.02892 0.02999 -0.00082 0.24142 -0.19540 126 2PZ 0.01231 -0.08211 -0.03677 -0.09848 -0.21709 127 3S 0.07860 0.32237 0.16782 0.94256 -2.59816 128 3PX 0.13543 0.15007 0.03517 0.73567 1.02340 129 3PY 0.18830 0.14767 -0.11256 1.64143 -2.04955 130 3PZ 0.00148 -0.19884 0.00878 -0.27953 -0.90828 131 4XX 0.00254 0.00050 0.00160 0.00907 -0.00565 132 4YY -0.00349 -0.00612 0.00541 -0.02355 0.02798 133 4ZZ -0.00136 -0.00120 -0.00291 0.00239 -0.01287 134 4XY 0.00071 -0.00120 -0.00761 -0.00438 0.00131 135 4XZ -0.00347 0.00146 -0.00453 -0.01539 -0.00932 136 4YZ -0.00182 0.00001 -0.00149 -0.00179 0.00594 137 17 C 1S -0.00177 0.01422 -0.00768 0.00783 -0.11250 138 2S 0.01267 -0.01353 0.02715 0.03102 0.11227 139 2PX -0.02588 0.02659 -0.00566 -0.18496 -0.14756 140 2PY 0.02881 0.02857 -0.00486 0.23843 -0.20008 141 2PZ -0.01257 0.08199 -0.03995 0.10156 0.21344 142 3S -0.07901 -0.32112 0.18185 -0.94070 2.60092 143 3PX -0.13620 -0.15097 0.05536 -0.74898 -1.00476 144 3PY 0.18727 0.14499 0.07161 1.63234 -2.06918 145 3PZ -0.00027 0.20161 0.00168 0.30175 0.87913 146 4XX -0.00251 -0.00049 0.00189 -0.00893 0.00562 147 4YY 0.00356 0.00625 0.00497 0.02362 -0.02800 148 4ZZ 0.00132 0.00114 -0.00295 -0.00246 0.01304 149 4XY 0.00068 -0.00141 0.00774 -0.00473 0.00141 150 4XZ 0.00352 -0.00159 -0.00489 0.01528 0.00918 151 4YZ -0.00171 0.00000 0.00163 -0.00117 0.00540 152 18 H 1S -0.00014 -0.00006 0.00544 0.00021 -0.00002 153 2S -0.00322 -0.00078 0.12456 0.00204 0.00044 154 19 H 1S -0.00511 -0.02713 0.00378 0.01444 0.07901 155 2S 0.08820 -0.26668 -0.26143 0.38871 -1.18668 156 20 H 1S 0.00500 0.02746 0.00414 -0.01469 -0.07847 157 2S -0.09082 0.26569 -0.24838 -0.39422 1.18330 158 21 H 1S 0.00013 0.00010 0.00579 0.00005 0.00005 159 2S 0.00103 0.00010 -0.04681 -0.00059 0.00007 160 22 O 1S -0.00100 0.00127 0.00112 0.02392 0.03901 161 2S 0.00489 0.01741 -0.00268 -0.05494 -0.03397 162 2PX -0.03795 -0.00355 0.00546 -0.21361 -0.16216 163 2PY -0.01539 0.00100 0.02322 -0.06752 0.02319 164 2PZ 0.04058 0.00933 -0.00989 0.17141 0.12928 165 3S -0.00710 -0.09095 -0.02888 -0.27634 -0.83971 166 3PX -0.07618 -0.05557 -0.00262 -0.48891 -0.33105 167 3PY -0.03641 -0.01416 0.00143 -0.17579 0.31730 168 3PZ 0.07831 0.02525 0.00180 0.39086 0.19362 169 4XX -0.00129 0.00601 -0.00174 0.00109 0.02048 170 4YY 0.00220 0.00770 0.00074 0.00979 -0.00155 171 4ZZ 0.00058 0.00414 0.00163 -0.00093 0.01889 172 4XY 0.00060 -0.00104 -0.00137 0.01634 -0.02232 173 4XZ 0.00058 0.00101 0.00090 -0.00081 0.01229 174 4YZ -0.00126 -0.00611 0.00162 -0.01243 0.01584 175 23 O 1S 0.00099 -0.00142 0.00190 -0.02389 -0.03906 176 2S -0.00484 -0.01685 -0.00455 0.05469 0.03428 177 2PX 0.03848 0.00392 -0.00152 0.21425 0.16216 178 2PY -0.01489 0.00153 -0.02131 -0.06400 0.02669 179 2PZ -0.04132 -0.00915 -0.00498 -0.17247 -0.12940 180 3S 0.00722 0.09208 -0.03767 0.27608 0.83981 181 3PX 0.07715 0.05543 -0.01790 0.49078 0.32799 182 3PY -0.03494 -0.01206 0.00265 -0.16619 0.32351 183 3PZ -0.07979 -0.02524 0.01361 -0.39332 -0.18917 184 4XX 0.00127 -0.00604 -0.00164 -0.00139 -0.02017 185 4YY -0.00212 -0.00736 0.00100 -0.00932 0.00092 186 4ZZ -0.00058 -0.00431 0.00151 0.00063 -0.01846 187 4XY 0.00064 -0.00103 0.00091 0.01647 -0.02240 188 4XZ -0.00060 -0.00106 0.00098 0.00121 -0.01272 189 4YZ -0.00127 -0.00610 -0.00135 -0.01266 0.01610 66 67 68 69 70 V V V V V Eigenvalues -- 0.43488 0.46853 0.47732 0.49644 0.50270 1 1 C 1S 0.09040 -0.00562 -0.04236 -0.00834 -0.00151 2 2S -0.02008 -0.05416 0.01950 -0.20781 -0.28896 3 2PX -0.08286 0.14281 0.03040 0.13464 -0.07157 4 2PY 0.17845 -0.08796 0.19879 0.26463 -0.09600 5 2PZ 0.06169 0.13513 -0.19352 -0.08034 0.12110 6 3S -3.42894 0.04572 1.73227 0.36387 0.29483 7 3PX -0.67546 -0.09113 0.61107 -0.13623 0.09992 8 3PY 2.40255 0.19315 1.49225 -0.33771 0.15339 9 3PZ 1.25296 -0.14789 -2.31897 0.05157 -0.12165 10 4XX -0.00371 0.00214 0.00315 0.01347 0.00786 11 4YY 0.01129 0.00759 0.01717 -0.06112 -0.02636 12 4ZZ -0.00616 -0.02536 -0.01337 -0.00149 -0.04374 13 4XY -0.00296 -0.00899 0.00264 0.00768 -0.00325 14 4XZ 0.00336 0.00339 -0.00491 0.01101 0.02826 15 4YZ 0.01057 0.01709 -0.00498 -0.01236 0.00338 16 2 C 1S -0.09039 -0.00539 0.04247 -0.00824 -0.00126 17 2S 0.02015 -0.05404 -0.01776 -0.20703 -0.28913 18 2PX 0.08061 0.14228 -0.03442 0.13725 -0.07352 19 2PY 0.18012 0.08958 0.19469 -0.26334 0.09375 20 2PZ -0.05956 0.13839 0.19436 -0.08384 0.12293 21 3S 3.43042 0.03691 -1.73647 0.36307 0.29007 22 3PX 0.65475 -0.09454 -0.62392 -0.14127 0.09966 23 3PY 2.42544 -0.16359 1.45737 0.34321 -0.14718 24 3PZ -1.21949 -0.12709 2.34237 0.06132 -0.11722 25 4XX 0.00375 0.00179 -0.00323 0.01335 0.00772 26 4YY -0.01156 0.00814 -0.01699 -0.06117 -0.02619 27 4ZZ 0.00642 -0.02557 0.01372 -0.00109 -0.04365 28 4XY -0.00280 0.00898 0.00263 -0.00704 0.00321 29 4XZ -0.00343 0.00378 0.00481 0.01053 0.02818 30 4YZ 0.01032 -0.01649 -0.00520 0.01158 -0.00287 31 3 C 1S 0.07666 0.00207 -0.04865 0.00875 -0.00309 32 2S -0.05687 -0.12007 -0.00557 0.00849 -0.01379 33 2PX -0.10374 0.15220 -0.14244 -0.12967 0.04706 34 2PY -0.12824 -0.05206 0.05964 0.02891 0.03441 35 2PZ 0.15459 -0.10227 0.13003 0.06586 -0.26464 36 3S -2.20139 0.10544 2.26545 -0.20332 -0.15495 37 3PX -0.76347 -0.20581 -0.93699 0.28403 -0.16913 38 3PY -1.79352 0.07683 1.03617 -0.20674 -0.11910 39 3PZ 0.17544 0.23059 2.18827 -0.19654 0.39120 40 4XX 0.00343 -0.00745 0.01506 -0.01126 0.02602 41 4YY 0.00177 0.00284 0.00771 0.00330 -0.00762 42 4ZZ -0.01124 -0.00911 -0.02424 0.01299 -0.01469 43 4XY 0.00483 -0.00167 0.00430 -0.02046 0.01943 44 4XZ 0.00908 0.01242 -0.00589 0.01490 0.00145 45 4YZ 0.01761 -0.01965 -0.01225 0.02622 -0.01837 46 4 C 1S -0.05440 -0.00156 0.00897 0.00336 -0.00029 47 2S -0.01905 -0.04709 0.00311 -0.04815 -0.01198 48 2PX -0.11169 0.07420 -0.10821 0.11207 -0.13062 49 2PY -0.04387 -0.15392 -0.19065 0.18124 -0.16204 50 2PZ 0.04066 0.07729 0.04284 -0.10033 -0.09418 51 3S 1.80191 0.14692 -0.14634 0.04837 0.14262 52 3PX -1.32624 -0.06486 -0.36571 -0.11266 0.09389 53 3PY 0.25955 0.12008 -1.18951 -0.19445 0.18485 54 3PZ 1.19824 -0.12964 -0.06115 0.15456 0.11841 55 4XX -0.01644 0.02610 -0.01883 -0.01005 -0.01047 56 4YY 0.00330 -0.02818 0.00723 0.02354 -0.03135 57 4ZZ 0.00982 -0.00474 0.01009 -0.01503 0.04262 58 4XY 0.00178 -0.00639 -0.00854 -0.00532 0.02725 59 4XZ 0.02445 -0.00033 -0.00879 0.01523 -0.03142 60 4YZ 0.00137 -0.01832 -0.00022 0.00711 0.00880 61 5 C 1S 0.05440 -0.00143 -0.00898 0.00345 -0.00034 62 2S 0.01947 -0.04827 -0.00263 -0.04859 -0.01124 63 2PX 0.11117 0.07685 0.10936 0.11471 -0.13325 64 2PY -0.04353 0.15114 -0.18962 -0.17960 0.16174 65 2PZ -0.04154 0.07691 -0.04609 -0.10394 -0.09097 66 3S -1.80268 0.14642 0.14536 0.04920 0.14004 67 3PX 1.32391 -0.05491 0.37687 -0.11264 0.09741 68 3PY 0.28962 -0.13337 -1.18663 0.19010 -0.18767 69 3PZ -1.19230 -0.13621 0.04545 0.15728 0.11605 70 4XX 0.01614 0.02635 0.01882 -0.00995 -0.01007 71 4YY -0.00304 -0.02862 -0.00727 0.02372 -0.03155 72 4ZZ -0.00972 -0.00456 -0.01005 -0.01519 0.04241 73 4XY 0.00232 0.00692 -0.00849 0.00470 -0.02666 74 4XZ -0.02447 -0.00047 0.00874 0.01532 -0.03168 75 4YZ 0.00107 0.01800 -0.00024 -0.00632 -0.01031 76 6 C 1S -0.07664 0.00229 0.04860 0.00886 -0.00287 77 2S 0.05683 -0.12149 0.00797 0.00836 -0.01338 78 2PX 0.10422 0.15610 0.14008 -0.12904 0.04696 79 2PY -0.12461 0.05386 0.06157 -0.03140 -0.02874 80 2PZ -0.15600 -0.10370 -0.12784 0.06286 -0.26600 81 3S 2.20030 0.08894 -2.26610 -0.21015 -0.16195 82 3PX 0.77976 -0.19217 0.92908 0.28632 -0.16762 83 3PY -1.78256 -0.07337 1.07545 0.21437 0.11225 84 3PZ -0.20216 0.20146 -2.17436 -0.19500 0.38772 85 4XX -0.00343 -0.00764 -0.01510 -0.01159 0.02624 86 4YY -0.00217 0.00202 -0.00728 0.00429 -0.00822 87 4ZZ 0.01164 -0.00843 0.02414 0.01233 -0.01421 88 4XY 0.00497 0.00189 0.00397 0.02035 -0.01930 89 4XZ -0.00916 0.01278 0.00575 0.01555 0.00070 90 4YZ 0.01733 0.01991 -0.01303 -0.02622 0.01840 91 7 H 1S 0.04661 0.00305 -0.05386 -0.08881 -0.10663 92 2S -0.99170 -0.05219 0.50042 -0.01310 -0.01935 93 8 H 1S -0.04681 0.00388 0.05411 -0.08772 -0.10597 94 2S 0.99216 -0.05323 -0.49981 -0.01371 -0.02171 95 9 H 1S 0.08833 0.03213 0.02528 0.01143 -0.05185 96 2S -0.73329 0.01859 0.29984 -0.06707 -0.04017 97 10 H 1S 0.04428 0.08417 -0.06112 -0.00043 -0.14147 98 2S 0.26681 -0.06765 0.04970 -0.04165 0.07105 99 11 H 1S -0.04514 0.08482 0.06078 -0.00060 -0.14146 100 2S -0.26584 -0.07017 -0.04919 -0.04325 0.07151 101 12 H 1S -0.08863 0.03058 -0.02531 0.01086 -0.05093 102 2S 0.73184 0.01905 -0.29953 -0.06743 -0.04165 103 13 H 1S -0.06652 -0.06528 -0.05349 -0.01251 0.14565 104 2S -0.27460 -0.04988 0.23737 0.04647 -0.05089 105 14 H 1S 0.06739 -0.06361 0.05401 -0.01253 0.14537 106 2S 0.27612 -0.04880 -0.23755 0.04704 -0.05297 107 15 C 1S 0.00004 0.00254 -0.00007 0.00421 0.01464 108 2S 0.00069 -0.28529 0.00230 -0.22372 -0.14118 109 2PX 0.00053 -0.28883 0.00371 -0.47984 -0.28243 110 2PY 0.11627 -0.00554 -0.24674 -0.00185 -0.00192 111 2PZ 0.00012 0.29655 -0.00433 0.26634 0.07780 112 3S -0.00258 0.76104 -0.00596 0.63351 0.22275 113 3PX -0.00197 0.60742 -0.00645 1.08073 0.45123 114 3PY -0.06919 0.01109 0.27508 0.00385 0.00165 115 3PZ 0.00059 -0.64194 0.00730 -0.42632 0.00862 116 4XX 0.00001 -0.02215 0.00010 0.02278 0.01800 117 4YY -0.00018 0.03043 -0.00012 0.02373 0.00632 118 4ZZ 0.00020 -0.00158 -0.00015 -0.02749 -0.00586 119 4XY -0.00446 -0.00026 0.00908 -0.00036 0.00013 120 4XZ -0.00016 0.01111 0.00005 0.02945 -0.00804 121 4YZ 0.00678 0.00025 -0.00579 0.00063 0.00007 122 16 C 1S -0.00708 -0.00311 0.00903 0.00998 0.02299 123 2S 0.03040 -0.20473 -0.07520 0.00632 -0.09473 124 2PX -0.05942 -0.02893 0.16342 -0.12853 0.13291 125 2PY -0.03967 -0.27895 0.07303 -0.01449 0.21160 126 2PZ 0.00386 0.24490 -0.02668 -0.12768 -0.22832 127 3S 0.06326 0.03766 0.06157 0.05645 0.13902 128 3PX 0.13916 0.01934 -0.12910 0.22644 -0.07514 129 3PY -0.11856 0.34988 0.19847 -0.08044 -0.25372 130 3PZ -0.03422 -0.37429 -0.01340 0.05611 0.22710 131 4XX -0.00325 0.00394 -0.00496 0.01409 -0.00570 132 4YY 0.00425 -0.06646 -0.00757 -0.01188 0.00369 133 4ZZ 0.00149 0.02214 0.00850 0.01467 0.01753 134 4XY -0.00211 0.00062 0.00487 -0.01303 0.01908 135 4XZ 0.00227 0.02790 -0.00236 -0.00966 -0.01556 136 4YZ 0.00150 0.00027 -0.00436 0.01030 -0.00528 137 17 C 1S 0.00711 -0.00334 -0.00906 0.00954 0.02325 138 2S -0.02983 -0.20236 0.07917 0.00666 -0.09572 139 2PX 0.06201 -0.02977 -0.16675 -0.13121 0.13305 140 2PY -0.04034 0.27527 0.06750 0.01572 -0.20532 141 2PZ -0.00642 0.25012 0.02592 -0.12623 -0.23155 142 3S -0.06073 0.03890 -0.06545 0.06814 0.13669 143 3PX -0.14164 0.02022 0.12917 0.22581 -0.07332 144 3PY -0.11663 -0.34929 0.20263 0.07401 0.25323 145 3PZ 0.03498 -0.38016 0.02190 0.06228 0.22939 146 4XX 0.00348 0.00409 0.00489 0.01390 -0.00564 147 4YY -0.00408 -0.06634 0.00887 -0.01127 0.00359 148 4ZZ -0.00157 0.02223 -0.00926 0.01424 0.01749 149 4XY -0.00238 -0.00015 0.00537 0.01331 -0.01898 150 4XZ -0.00235 0.02763 0.00198 -0.00921 -0.01570 151 4YZ 0.00151 -0.00153 -0.00419 -0.01077 0.00482 152 18 H 1S 0.00001 0.06543 -0.00072 0.00191 -0.02576 153 2S 0.00096 -0.00037 -0.00011 -0.14331 -0.10134 154 19 H 1S -0.00411 -0.13415 0.01522 0.06937 0.10706 155 2S -0.20806 0.01426 0.25597 -0.19011 0.02792 156 20 H 1S 0.00500 -0.13342 -0.01383 0.06852 0.10783 157 2S 0.20662 0.01417 -0.25368 -0.18563 0.02403 158 21 H 1S -0.00034 0.01377 -0.00014 0.20653 0.09461 159 2S 0.00000 -0.00270 -0.00016 0.15374 0.07909 160 22 O 1S -0.00348 0.01280 0.00665 0.00062 -0.00952 161 2S 0.02506 -0.01233 -0.00757 0.13321 0.11327 162 2PX 0.06450 -0.07708 -0.06408 -0.05410 0.00115 163 2PY 0.01819 -0.07629 -0.01894 -0.06277 -0.15331 164 2PZ -0.01191 0.05520 0.05288 -0.01002 -0.10454 165 3S -0.01253 -0.30646 -0.11110 -0.52179 -0.34060 166 3PX 0.02028 0.07991 -0.02711 -0.04041 -0.04502 167 3PY 0.01296 0.27888 0.00309 0.19128 0.07379 168 3PZ -0.00113 0.02718 -0.00057 -0.06316 -0.01279 169 4XX -0.00050 0.03700 0.00442 0.04313 0.00682 170 4YY 0.00911 -0.05843 -0.00555 -0.00978 0.00628 171 4ZZ 0.00360 0.02387 0.00952 0.06008 0.02674 172 4XY 0.00598 -0.01965 -0.02070 -0.02572 0.00311 173 4XZ -0.00204 0.01579 -0.00599 0.01072 0.03937 174 4YZ -0.00775 0.02048 0.01798 0.01330 0.00080 175 23 O 1S 0.00346 0.01280 -0.00677 0.00045 -0.00948 176 2S -0.02458 -0.01283 0.00626 0.13351 0.11335 177 2PX -0.06344 -0.07751 0.06454 -0.05444 0.00029 178 2PY 0.01809 0.07449 -0.02001 0.06369 0.15499 179 2PZ 0.01186 0.05637 -0.05348 -0.01027 -0.10245 180 3S 0.01131 -0.30359 0.11952 -0.52184 -0.34240 181 3PX -0.02132 0.08105 0.02617 -0.03594 -0.04459 182 3PY 0.01362 -0.27753 0.00816 -0.19011 -0.07475 183 3PZ 0.00204 0.02376 0.00008 -0.06691 -0.01353 184 4XX 0.00020 0.03651 -0.00491 0.04254 0.00682 185 4YY -0.00845 -0.05756 0.00545 -0.00921 0.00635 186 4ZZ -0.00368 0.02327 -0.00986 0.05966 0.02666 187 4XY 0.00574 0.01995 -0.02100 0.02635 -0.00369 188 4XZ 0.00233 0.01608 0.00492 0.01172 0.03945 189 4YZ -0.00770 -0.02149 0.01852 -0.01449 -0.00081 71 72 73 74 75 V V V V V Eigenvalues -- 0.52299 0.53458 0.53806 0.56816 0.57155 1 1 C 1S 0.00231 -0.00022 0.00257 0.01087 -0.02088 2 2S -0.19917 -0.04655 -0.19263 -0.10025 -0.11536 3 2PX -0.03940 0.09938 -0.28147 -0.02098 -0.24540 4 2PY -0.01165 -0.06998 0.12746 -0.19247 -0.27305 5 2PZ 0.10508 0.12317 0.01276 0.08562 -0.00243 6 3S 0.27525 -0.29981 0.21992 -0.03669 0.49209 7 3PX -0.01394 -0.31444 0.23748 -0.04820 0.29096 8 3PY 0.01593 -0.06042 -0.18308 0.21713 0.17122 9 3PZ -0.16841 0.37297 -0.08884 0.04833 -0.25388 10 4XX 0.00061 0.00595 0.00395 -0.00909 0.01574 11 4YY -0.02485 -0.01744 -0.04494 0.01226 -0.06256 12 4ZZ -0.00115 -0.00934 0.01297 -0.01045 0.00693 13 4XY 0.00129 0.00253 0.00266 0.02081 -0.00775 14 4XZ 0.01156 0.00287 -0.02070 0.02596 0.03117 15 4YZ 0.01672 0.00354 0.03229 -0.02800 0.00541 16 2 C 1S 0.00218 0.00024 0.00246 0.00976 0.01990 17 2S -0.19666 0.04596 -0.19388 -0.10634 0.10389 18 2PX -0.03817 -0.10140 -0.27897 -0.03368 0.28137 19 2PY 0.00689 -0.07286 -0.12831 0.20429 -0.27930 20 2PZ 0.10321 -0.12483 0.01244 0.08914 0.00991 21 3S 0.27613 0.29935 0.21756 -0.00922 -0.50178 22 3PX -0.01146 0.31733 0.23242 -0.03171 -0.32184 23 3PY -0.01468 -0.04752 0.18359 -0.22669 0.17585 24 3PZ -0.17216 -0.37240 -0.08410 0.02814 0.25787 25 4XX 0.00060 -0.00597 0.00411 -0.00796 -0.01488 26 4YY -0.02383 0.01684 -0.04467 0.00828 0.06004 27 4ZZ -0.00164 0.00992 0.01202 -0.00966 -0.00938 28 4XY -0.00121 0.00244 -0.00184 -0.02114 -0.00673 29 4XZ 0.01132 -0.00322 -0.02011 0.02682 -0.02883 30 4YZ -0.01684 0.00315 -0.03347 0.02828 0.00718 31 3 C 1S 0.00410 0.01778 -0.00650 -0.03747 0.00137 32 2S -0.01060 -0.01696 -0.10926 -0.01831 0.04153 33 2PX -0.11520 -0.04871 -0.04463 -0.06618 0.20334 34 2PY 0.06323 -0.03062 -0.04983 0.12838 -0.13849 35 2PZ -0.17923 0.05949 -0.01007 -0.12413 0.30037 36 3S -0.34824 -0.50568 -0.04755 -0.04099 0.85918 37 3PX 0.27793 0.13403 -0.05143 0.06625 -0.32130 38 3PY -0.30615 -0.27045 -0.12258 -0.01291 0.71125 39 3PZ 0.34391 -0.41411 -0.09808 0.38761 -0.45736 40 4XX -0.00371 -0.00766 -0.01399 0.02197 -0.02277 41 4YY 0.02404 0.00414 0.02701 -0.05399 0.01934 42 4ZZ -0.01409 0.00384 -0.04344 -0.01074 0.03161 43 4XY -0.01722 -0.01363 -0.02200 -0.04446 0.04670 44 4XZ 0.02537 -0.00430 0.03681 0.04397 -0.04029 45 4YZ -0.01764 0.00380 0.01708 -0.01558 0.00075 46 4 C 1S 0.00157 -0.01297 0.00311 0.01193 0.00001 47 2S -0.12016 0.03494 -0.13364 -0.06335 0.13163 48 2PX 0.22149 0.03390 0.16110 0.21288 -0.27771 49 2PY -0.14128 0.05362 0.03048 0.39973 0.00006 50 2PZ -0.07851 -0.00768 -0.33751 -0.02300 0.20579 51 3S 0.21074 0.08461 0.18759 0.38746 -0.67062 52 3PX -0.28667 -0.14354 -0.17662 -0.25533 0.67502 53 3PY 0.19399 0.15150 -0.05384 -0.60157 -0.19326 54 3PZ 0.04938 0.10768 0.41623 -0.06819 -0.52660 55 4XX 0.02740 0.00473 -0.04288 -0.01249 0.00366 56 4YY -0.04421 -0.00425 -0.01602 0.06031 0.00562 57 4ZZ 0.00398 -0.00222 0.03715 -0.02823 -0.01056 58 4XY -0.00855 -0.00066 0.00562 0.01347 -0.00199 59 4XZ 0.01420 0.01631 0.00342 -0.01389 -0.00428 60 4YZ -0.01386 0.00156 0.03421 -0.02584 0.00332 61 5 C 1S 0.00171 0.01297 0.00291 0.01189 0.00037 62 2S -0.12150 -0.03587 -0.13310 -0.05676 -0.12776 63 2PX 0.22293 -0.03391 0.16161 0.20356 0.26819 64 2PY 0.14453 0.05385 -0.02474 -0.39695 -0.02361 65 2PZ -0.07871 0.00556 -0.33778 -0.01827 -0.20054 66 3S 0.21622 -0.08553 0.18836 0.35415 0.68612 67 3PX -0.29000 0.14227 -0.17908 -0.23035 -0.66141 68 3PY -0.19345 0.15385 0.04541 0.60928 -0.15432 69 3PZ 0.04813 -0.10171 0.41891 -0.08514 0.51175 70 4XX 0.02747 -0.00514 -0.04280 -0.01204 -0.00642 71 4YY -0.04444 0.00398 -0.01532 0.05956 0.00056 72 4ZZ 0.00435 0.00258 0.03630 -0.02803 0.00877 73 4XY 0.00918 -0.00024 -0.00591 -0.01390 -0.00169 74 4XZ 0.01415 -0.01616 0.00389 -0.01444 0.00169 75 4YZ 0.01325 0.00078 -0.03503 0.02693 0.00212 76 6 C 1S 0.00397 -0.01772 -0.00632 -0.03736 -0.00193 77 2S -0.00987 0.01676 -0.11045 -0.01460 -0.04766 78 2PX -0.11698 0.04793 -0.04405 -0.05862 -0.19535 79 2PY -0.06376 -0.02676 0.04974 -0.12217 -0.12214 80 2PZ -0.18334 -0.05800 -0.00613 -0.11221 -0.30432 81 3S -0.35267 0.50791 -0.04839 0.00024 -0.84119 82 3PX 0.28018 -0.13186 -0.05576 0.05438 0.30188 83 3PY 0.30662 -0.28005 0.12629 -0.02461 0.66667 84 3PZ 0.36238 0.40592 -0.10279 0.36844 0.47925 85 4XX -0.00368 0.00731 -0.01452 0.02029 0.02231 86 4YY 0.02393 -0.00349 0.02764 -0.05244 -0.01944 87 4ZZ -0.01394 -0.00419 -0.04376 -0.00878 -0.03186 88 4XY 0.01716 -0.01359 0.02123 0.04232 0.04760 89 4XZ 0.02588 0.00396 0.03733 0.04231 0.04109 90 4YZ 0.01883 0.00344 -0.01562 0.01515 0.00045 91 7 H 1S -0.00584 -0.05445 0.14975 -0.13499 -0.12136 92 2S -0.05525 -0.21970 -0.08179 0.02253 0.02001 93 8 H 1S -0.00483 0.05729 0.14825 -0.14104 0.11498 94 2S -0.05253 0.21794 -0.08405 0.02521 -0.01880 95 9 H 1S 0.04201 0.03460 0.11388 -0.32939 0.15609 96 2S -0.09906 -0.08297 -0.21017 0.13912 0.18265 97 10 H 1S 0.09656 0.03708 -0.09888 -0.07484 0.04386 98 2S -0.09236 0.00758 0.05765 0.03799 -0.01216 99 11 H 1S 0.09599 -0.03719 -0.09820 -0.07268 -0.05330 100 2S -0.09438 -0.00758 0.05804 0.03746 0.01706 101 12 H 1S 0.04035 -0.03029 0.11448 -0.32126 -0.16002 102 2S -0.09820 0.07943 -0.21066 0.14725 -0.16844 103 13 H 1S 0.00247 0.01996 0.21931 -0.11830 0.08349 104 2S -0.04509 -0.02012 -0.09036 -0.04294 0.06455 105 14 H 1S 0.00210 -0.01720 0.21982 -0.11454 -0.08635 106 2S -0.04259 0.01942 -0.09075 -0.03988 -0.07139 107 15 C 1S -0.01589 0.00010 0.00399 -0.00222 -0.00069 108 2S 0.13547 -0.00073 -0.00002 -0.00121 0.00285 109 2PX 0.12065 0.00241 0.11144 0.08452 0.00402 110 2PY 0.00361 -0.82781 0.00295 -0.00488 0.04499 111 2PZ -0.38686 -0.00529 0.02934 -0.01087 -0.01863 112 3S -0.25240 0.00099 -0.01643 0.01825 0.00216 113 3PX -0.15591 -0.00441 -0.38329 -0.30887 -0.02476 114 3PY -0.00631 1.44122 -0.00580 0.00711 -0.10514 115 3PZ 0.80039 0.00819 -0.11146 0.15162 0.06919 116 4XX 0.02603 -0.00032 -0.01261 0.00043 0.00230 117 4YY -0.02757 0.00091 -0.00327 0.00094 -0.00130 118 4ZZ -0.03619 -0.00049 0.02056 -0.00311 -0.00251 119 4XY 0.00022 0.04962 -0.00019 0.00044 -0.00209 120 4XZ 0.00559 0.00065 -0.01733 -0.02418 -0.00267 121 4YZ 0.00005 -0.04527 -0.00009 -0.00027 -0.00061 122 16 C 1S -0.01453 -0.04977 -0.00857 -0.01218 0.00883 123 2S -0.01434 0.13925 -0.21285 -0.25984 0.17519 124 2PX -0.39480 -0.09721 0.18614 0.04633 0.20517 125 2PY -0.12066 0.07225 -0.12368 -0.01827 0.00673 126 2PZ -0.10685 0.11071 0.09640 -0.04448 0.16575 127 3S -0.06569 0.81275 0.19359 0.48497 -0.85594 128 3PX 0.44952 -0.20252 -0.33477 -0.11583 -0.33042 129 3PY 0.22919 0.61315 0.22216 -0.01804 -0.20284 130 3PZ 0.19942 0.15836 -0.00091 0.10777 -0.69861 131 4XX -0.01232 -0.00150 0.00505 0.01057 0.00367 132 4YY -0.01162 -0.00519 -0.04097 -0.03620 -0.00080 133 4ZZ -0.00438 -0.00068 0.00175 -0.01263 0.02079 134 4XY -0.02803 0.01431 0.02736 0.00452 -0.00300 135 4XZ 0.01195 0.01841 0.01932 0.01984 -0.00235 136 4YZ 0.02297 -0.01130 -0.01737 -0.04332 -0.00549 137 17 C 1S -0.01464 0.04995 -0.00899 -0.01052 -0.01013 138 2S -0.01680 -0.13950 -0.20731 -0.25276 -0.20846 139 2PX -0.39472 0.09848 0.18257 0.05347 -0.17198 140 2PY 0.11975 0.07505 0.12505 0.02734 0.02537 141 2PZ -0.10502 -0.11030 0.10278 -0.03499 -0.17408 142 3S -0.04671 -0.81382 0.18678 0.43275 0.87466 143 3PX 0.45446 0.19448 -0.32953 -0.12459 0.27375 144 3PY -0.24033 0.61627 -0.22720 0.02879 -0.25723 145 3PZ 0.20447 -0.14906 -0.01392 0.07145 0.71279 146 4XX -0.01284 0.00132 0.00534 0.01069 -0.00498 147 4YY -0.01035 0.00556 -0.04152 -0.03568 -0.00519 148 4ZZ -0.00496 0.00072 0.00225 -0.01096 -0.01779 149 4XY 0.02775 0.01421 -0.02717 -0.00405 -0.00854 150 4XZ 0.01257 -0.01811 0.01905 0.01940 0.00545 151 4YZ -0.02308 -0.01174 0.01693 0.04295 -0.00282 152 18 H 1S -0.17300 0.00082 0.03416 -0.09903 -0.02263 153 2S -0.18911 0.00067 0.11841 -0.03325 -0.02862 154 19 H 1S 0.05159 -0.10142 -0.10362 -0.16683 -0.02217 155 2S 0.10759 0.30493 0.20003 0.06612 -0.16538 156 20 H 1S 0.05335 0.10297 -0.10471 -0.16473 0.00930 157 2S 0.11266 -0.30488 0.19835 0.05350 0.20275 158 21 H 1S 0.04348 0.00047 -0.11357 -0.08662 -0.00451 159 2S 0.05827 -0.00024 -0.15897 -0.10317 -0.00389 160 22 O 1S 0.00131 -0.00884 0.00677 0.00554 0.00474 161 2S -0.13427 0.08054 0.02486 -0.05081 0.01704 162 2PX -0.08265 0.00724 0.08728 0.02254 -0.00159 163 2PY 0.17317 -0.25650 -0.00192 -0.06249 0.00603 164 2PZ -0.05967 -0.03966 0.06488 -0.02757 -0.02422 165 3S 0.54331 -0.40587 -0.18440 -0.03407 -0.17240 166 3PX -0.02780 0.24781 -0.03942 -0.05662 -0.15187 167 3PY -0.16916 0.06512 0.07725 0.03601 0.03425 168 3PZ -0.10890 -0.18641 0.07303 0.07020 0.00201 169 4XX -0.03314 -0.00438 0.00910 -0.02395 -0.00724 170 4YY -0.00048 -0.00675 0.01147 -0.01090 0.01087 171 4ZZ -0.03681 0.00787 0.01451 -0.00757 0.01621 172 4XY -0.00923 -0.04305 0.01034 0.01279 0.01253 173 4XZ -0.04167 0.04943 0.01248 0.01474 -0.00443 174 4YZ -0.00334 0.04471 -0.00518 -0.00256 0.00112 175 23 O 1S 0.00133 0.00879 0.00672 0.00588 -0.00451 176 2S -0.13510 -0.07849 0.02621 -0.05120 -0.02761 177 2PX -0.08150 -0.00406 0.08842 0.02258 0.00240 178 2PY -0.17313 -0.25724 0.00441 0.06078 0.00809 179 2PZ -0.06139 0.03678 0.06335 -0.02831 0.00641 180 3S 0.54596 0.40038 -0.19360 -0.04062 0.19416 181 3PX -0.02846 -0.24873 -0.03899 -0.06643 0.14390 182 3PY 0.17182 0.05914 -0.08006 -0.03911 0.03607 183 3PZ -0.10580 0.18727 0.07125 0.07231 0.00376 184 4XX -0.03350 0.00553 0.00891 -0.02455 0.00250 185 4YY -0.00064 0.00536 0.01142 -0.01055 -0.01202 186 4ZZ -0.03685 -0.00611 0.01494 -0.00702 -0.01893 187 4XY 0.00966 -0.04221 -0.01056 -0.01407 0.01026 188 4XZ -0.04159 -0.05020 0.01315 0.01440 0.00755 189 4YZ 0.00350 0.04452 0.00511 0.00284 0.00424 76 77 78 79 80 V V V V V Eigenvalues -- 0.57378 0.58139 0.60404 0.63683 0.65204 1 1 C 1S -0.01203 0.04819 -0.03187 0.00159 0.04239 2 2S -0.07914 0.01407 -0.21468 -0.03272 -0.16293 3 2PX 0.34261 -0.11761 -0.26251 -0.13745 -0.08086 4 2PY 0.18135 0.12432 0.19443 -0.06012 0.18243 5 2PZ 0.07166 -0.01706 -0.38695 -0.03026 0.05721 6 3S -0.05721 -0.75853 0.42045 -0.48187 0.33412 7 3PX -0.27170 -0.17292 0.28846 0.02850 0.02951 8 3PY -0.20386 -0.34236 -0.17660 0.12596 -0.26091 9 3PZ 0.00588 0.87842 0.37505 0.36662 0.04764 10 4XX 0.01053 -0.02863 0.00999 -0.02912 -0.03301 11 4YY -0.02494 0.03560 -0.04752 0.01118 0.04386 12 4ZZ -0.01825 0.03197 -0.05120 -0.00494 0.01724 13 4XY -0.01872 -0.00318 0.03267 -0.00318 0.00345 14 4XZ 0.01238 -0.01348 0.06028 0.05290 -0.01572 15 4YZ 0.00658 -0.00396 -0.00471 0.03698 -0.01954 16 2 C 1S -0.01407 -0.04846 -0.03179 0.00098 -0.04258 17 2S -0.09099 -0.01361 -0.21511 -0.02911 0.16121 18 2PX 0.31470 0.11911 -0.26129 -0.14039 0.08111 19 2PY -0.14958 0.12193 -0.19213 0.06216 0.18219 20 2PZ 0.06848 0.01728 -0.39002 -0.03355 -0.05450 21 3S -0.00961 0.75933 0.42167 -0.49419 -0.32705 22 3PX -0.24260 0.17493 0.28742 0.03273 -0.02893 23 3PY 0.18224 -0.32315 0.17398 -0.14119 -0.25838 24 3PZ -0.01331 -0.88336 0.37759 0.37006 -0.05476 25 4XX 0.01180 0.02903 0.01032 -0.02867 0.03338 26 4YY -0.03109 -0.03588 -0.04799 0.01135 -0.04386 27 4ZZ -0.01747 -0.03241 -0.05106 -0.00592 -0.01797 28 4XY 0.01980 -0.00264 -0.03289 0.00227 0.00414 29 4XZ 0.01606 0.01335 0.05988 0.05381 0.01574 30 4YZ -0.00734 -0.00374 0.00539 -0.03648 -0.01959 31 3 C 1S 0.01149 0.00951 0.03089 -0.00639 0.01658 32 2S -0.07662 -0.10429 -0.13974 -0.16150 0.01965 33 2PX 0.07892 0.26511 0.10765 -0.27999 0.26835 34 2PY -0.15693 -0.10822 0.00615 -0.22331 0.01999 35 2PZ 0.00610 -0.17445 -0.07391 -0.17817 -0.29730 36 3S 0.15265 -0.66352 0.21087 0.74241 0.02423 37 3PX -0.13150 -0.16155 -0.20061 0.26311 -0.37869 38 3PY 0.25918 -0.31363 -0.23441 1.05673 -0.07240 39 3PZ -0.01070 -0.47145 -0.14133 0.46775 0.29614 40 4XX -0.00707 0.01390 0.01664 -0.01060 -0.01208 41 4YY 0.01645 -0.02446 -0.04072 0.02566 0.02647 42 4ZZ -0.00108 -0.00826 0.04166 -0.02685 0.01206 43 4XY 0.00060 -0.00033 -0.01353 -0.01905 0.00878 44 4XZ -0.00844 0.01527 -0.04568 -0.04185 -0.03316 45 4YZ 0.01112 0.01575 0.01393 -0.02413 0.01409 46 4 C 1S -0.00063 0.00331 -0.01222 -0.00154 0.03085 47 2S 0.03522 -0.11516 0.05262 0.08023 -0.16817 48 2PX -0.12460 0.01877 -0.11296 -0.20806 -0.11878 49 2PY 0.08733 -0.04936 -0.15671 0.18121 -0.41116 50 2PZ 0.05042 -0.04296 0.07943 0.21788 0.05033 51 3S 0.04257 0.47138 -0.03293 0.05488 0.77628 52 3PX 0.13078 -0.03570 0.19736 0.50101 0.27434 53 3PY -0.19043 0.52876 0.21928 -0.55160 0.78820 54 3PZ -0.04468 0.19082 -0.06483 -0.59856 -0.13573 55 4XX -0.01355 -0.02160 0.01308 -0.01407 0.01001 56 4YY 0.02703 0.00986 -0.00243 0.05960 0.04309 57 4ZZ -0.00768 0.00064 -0.01018 -0.02609 -0.02712 58 4XY -0.01400 0.01296 0.02937 -0.04760 0.01136 59 4XZ -0.01359 -0.01658 0.00361 -0.03016 -0.02958 60 4YZ 0.01628 -0.00775 -0.01912 0.03174 -0.00722 61 5 C 1S -0.00074 -0.00354 -0.01209 -0.00187 -0.03079 62 2S 0.04934 0.11589 0.05078 0.08301 0.16711 63 2PX -0.15360 -0.02035 -0.11330 -0.20609 0.12451 64 2PY -0.08847 -0.04423 0.15619 -0.19289 -0.40856 65 2PZ 0.07141 0.04300 0.08112 0.21329 -0.05825 66 3S -0.03000 -0.47334 -0.02609 0.04398 -0.77594 67 3PX 0.20197 0.03048 0.19632 0.49688 -0.28574 68 3PY 0.21094 0.52136 -0.22026 0.58091 0.78065 69 3PZ -0.09723 -0.18186 -0.06668 -0.58425 0.15133 70 4XX -0.01327 0.02173 0.01349 -0.01445 -0.01016 71 4YY 0.02789 -0.01039 -0.00319 0.06037 -0.04310 72 4ZZ -0.00914 -0.00058 -0.00986 -0.02648 0.02717 73 4XY 0.01399 0.01239 -0.02930 0.04748 0.01111 74 4XZ -0.01355 0.01702 0.00285 -0.02880 0.02999 75 4YZ -0.01609 -0.00764 0.01933 -0.03065 -0.00768 76 6 C 1S 0.01183 -0.00900 0.03079 -0.00665 -0.01643 77 2S -0.07366 0.10551 -0.13980 -0.16358 -0.01841 78 2PX 0.10135 -0.25961 0.10974 -0.28196 -0.26737 79 2PY 0.17225 -0.11286 -0.00484 0.22222 0.01186 80 2PZ 0.04280 0.17491 -0.07471 -0.16811 0.29679 81 3S 0.24223 0.65881 0.21129 0.74227 -0.03118 82 3PX -0.16560 0.15967 -0.20719 0.27087 0.38025 83 3PY -0.33203 -0.31314 0.23653 -1.05633 -0.05591 84 3PZ -0.07174 0.46524 -0.13648 0.44829 -0.29890 85 4XX -0.00951 -0.01398 0.01643 -0.01101 0.01217 86 4YY 0.01860 0.02394 -0.04024 0.02477 -0.02678 87 4ZZ 0.00192 0.00926 0.04132 -0.02648 -0.01140 88 4XY -0.00575 -0.00115 0.01483 0.01943 0.00862 89 4XZ -0.01264 -0.01608 -0.04515 -0.04095 0.03363 90 4YZ -0.01091 0.01535 -0.01579 0.02533 0.01384 91 7 H 1S -0.00231 0.13650 -0.32185 0.03322 0.13035 92 2S -0.01282 -0.27687 0.04820 -0.14060 -0.04623 93 8 H 1S -0.01512 -0.13775 -0.32163 0.03128 -0.13156 94 2S -0.01351 0.27861 0.04852 -0.14190 0.04692 95 9 H 1S 0.09423 -0.04720 -0.07999 0.07761 0.14265 96 2S 0.02275 -0.15524 -0.02441 0.43059 -0.05662 97 10 H 1S -0.02790 -0.02857 -0.08007 -0.10905 0.07191 98 2S 0.00748 0.14886 -0.04706 -0.18340 0.02051 99 11 H 1S -0.02248 0.02945 -0.07979 -0.10932 -0.07113 100 2S 0.00579 -0.14695 -0.04566 -0.18816 -0.01963 101 12 H 1S 0.11175 0.04823 -0.08027 0.07526 -0.14302 102 2S 0.04141 0.15389 -0.02481 0.43033 0.05114 103 13 H 1S 0.00419 -0.04303 -0.13833 -0.08131 0.00159 104 2S -0.02613 -0.15614 0.04503 -0.28827 -0.08630 105 14 H 1S 0.01383 0.04348 -0.13825 -0.08013 -0.00135 106 2S -0.01942 0.15667 0.04437 -0.28802 0.08905 107 15 C 1S -0.01255 -0.00004 -0.01198 0.01014 -0.00004 108 2S 0.05548 0.00040 0.05017 -0.01544 -0.00018 109 2PX 0.02455 0.00116 0.03704 -0.01923 0.00042 110 2PY -0.00028 -0.21715 0.00012 0.00008 -0.09902 111 2PZ -0.35962 -0.00062 -0.05776 -0.00335 -0.00002 112 3S 0.00657 -0.00008 0.04129 -0.01513 0.00062 113 3PX -0.27872 -0.00042 -0.02124 0.02370 -0.00096 114 3PY -0.00351 0.45306 -0.00097 0.00133 0.12772 115 3PZ 1.26054 0.00033 0.21567 -0.18971 0.00088 116 4XX 0.04487 -0.00007 -0.00826 0.00149 -0.00009 117 4YY -0.02509 0.00010 0.01355 -0.03172 0.00047 118 4ZZ -0.05017 0.00009 -0.01122 0.03334 -0.00030 119 4XY 0.00064 -0.01566 0.00011 -0.00006 0.02456 120 4XZ -0.03480 0.00002 -0.01694 0.01674 0.00004 121 4YZ 0.00012 0.00053 0.00010 -0.00039 -0.00668 122 16 C 1S -0.00531 -0.01953 -0.01836 0.00170 0.01614 123 2S -0.20052 -0.11098 -0.04822 0.04885 0.06389 124 2PX 0.23047 0.39036 -0.01823 0.03887 -0.14736 125 2PY -0.12971 0.32963 -0.13889 -0.18481 -0.23688 126 2PZ -0.08309 -0.16869 0.07217 0.00886 0.14762 127 3S 0.04631 0.32719 -0.02850 -0.42686 0.01826 128 3PX -0.43446 -1.03989 0.01765 -0.04597 0.48354 129 3PY 0.36408 -0.36023 0.26334 0.51585 0.73850 130 3PZ 0.13504 0.20167 -0.05177 0.13861 -0.31094 131 4XX -0.01808 0.03311 -0.00864 -0.01635 -0.04029 132 4YY -0.03630 -0.05656 -0.02066 -0.02441 0.04523 133 4ZZ 0.03036 0.01967 -0.01365 0.03969 -0.00033 134 4XY 0.04671 0.00263 -0.00002 -0.00048 -0.00032 135 4XZ 0.01988 -0.00206 0.00279 -0.00622 0.00139 136 4YZ 0.00099 -0.01176 -0.02411 0.05129 0.00846 137 17 C 1S -0.00450 0.01947 -0.01812 0.00189 -0.01618 138 2S -0.17593 0.11475 -0.04896 0.05346 -0.06589 139 2PX 0.24867 -0.39699 -0.01689 0.03394 0.14917 140 2PY 0.13150 0.32376 0.13638 0.18602 -0.23526 141 2PZ -0.06111 0.17439 0.07452 0.01304 -0.15243 142 3S -0.05473 -0.33247 -0.03569 -0.44522 -0.01124 143 3PX -0.46163 1.05080 0.01356 -0.02731 -0.49100 144 3PY -0.34318 -0.34887 -0.25575 -0.51013 0.73474 145 3PZ 0.04949 -0.20920 -0.06206 0.11892 0.32419 146 4XX -0.01694 -0.03330 -0.00844 -0.01617 0.04084 147 4YY -0.03666 0.05741 -0.02150 -0.02287 -0.04542 148 4ZZ 0.03241 -0.02021 -0.01291 0.03863 0.00007 149 4XY -0.04605 0.00220 0.00018 0.00080 0.00046 150 4XZ 0.01855 0.00199 0.00263 -0.00539 -0.00129 151 4YZ -0.00147 -0.01035 0.02413 -0.05241 0.00824 152 18 H 1S -0.38496 0.00066 -0.11820 0.20541 -0.00149 153 2S -0.52424 0.00082 -0.07756 0.04264 0.00037 154 19 H 1S -0.04468 -0.14376 -0.14146 0.25225 0.16357 155 2S 0.26561 0.02379 0.13722 0.25245 0.09363 156 20 H 1S -0.04659 0.14335 -0.14247 0.25238 -0.16589 157 2S 0.24371 -0.02501 0.13457 0.24344 -0.09408 158 21 H 1S -0.02602 0.00012 -0.06542 0.06213 -0.00036 159 2S -0.00092 0.00094 0.07309 -0.06451 -0.00035 160 22 O 1S -0.00152 -0.00322 0.00509 -0.00423 0.00878 161 2S -0.08292 0.07757 -0.05925 0.10907 0.01806 162 2PX -0.01306 -0.05113 -0.02901 0.03885 0.09987 163 2PY 0.01443 0.07187 0.00354 0.14022 -0.10545 164 2PZ -0.15628 0.08958 -0.01149 0.04678 0.06761 165 3S 0.25796 0.21974 0.12303 -0.10197 -0.47921 166 3PX -0.03733 0.13793 0.02639 0.02826 -0.18584 167 3PY -0.05432 -0.03784 0.04689 0.02215 0.06025 168 3PZ 0.01797 -0.21247 -0.00515 -0.05381 0.03304 169 4XX -0.03536 0.06423 -0.00250 0.03758 -0.03205 170 4YY -0.00833 0.01049 -0.01727 0.03677 0.02158 171 4ZZ -0.02546 0.02437 -0.01632 0.02719 0.01280 172 4XY 0.01218 -0.03396 0.00554 -0.01810 0.00237 173 4XZ 0.01884 -0.05885 -0.01455 -0.00237 0.02932 174 4YZ -0.02617 0.02806 0.00030 0.00701 -0.00391 175 23 O 1S -0.00106 0.00320 0.00510 -0.00409 -0.00866 176 2S -0.08075 -0.07865 -0.05861 0.11014 -0.01950 177 2PX -0.01296 0.04889 -0.02943 0.04166 -0.09893 178 2PY -0.01242 0.07389 -0.00470 -0.13944 -0.10293 179 2PZ -0.15914 -0.08853 -0.01150 0.04486 -0.06961 180 3S 0.23715 -0.21501 0.12306 -0.11310 0.47791 181 3PX -0.05431 -0.13530 0.02608 0.02453 0.18383 182 3PY 0.04961 -0.04201 -0.04664 -0.02346 0.06077 183 3PZ 0.01932 0.21083 -0.00640 -0.05270 -0.03108 184 4XX -0.03608 -0.06357 -0.00208 0.03722 0.03126 185 4YY -0.00806 -0.01220 -0.01713 0.03757 -0.02195 186 4ZZ -0.02297 -0.02409 -0.01613 0.02732 -0.01310 187 4XY -0.01426 -0.03529 -0.00515 0.01785 0.00312 188 4XZ 0.01813 0.05765 -0.01508 -0.00149 -0.02909 189 4YZ 0.02649 0.02851 -0.00049 -0.00657 -0.00426 81 82 83 84 85 V V V V V Eigenvalues -- 0.65623 0.68629 0.70005 0.72793 0.74212 1 1 C 1S 0.03954 -0.01674 0.00148 0.00052 -0.01188 2 2S -0.08840 -0.06206 -0.07241 0.07280 -0.00393 3 2PX 0.17143 0.42699 -0.03642 0.14573 -0.29185 4 2PY 0.14515 -0.07911 0.02971 -0.00181 -0.19629 5 2PZ 0.18965 0.32989 -0.11672 0.07164 -0.05814 6 3S 0.37262 0.33373 -0.03744 0.35406 -0.22843 7 3PX -0.34382 -0.68270 -0.09196 -0.30052 0.51218 8 3PY -0.41553 -0.29590 0.07674 0.08617 -0.00943 9 3PZ -0.23090 -0.71397 0.30558 -0.33574 0.56607 10 4XX -0.01028 0.01068 0.00353 0.00214 0.00805 11 4YY 0.03206 -0.00860 -0.00763 0.01319 -0.02556 12 4ZZ 0.01638 -0.01519 0.00218 0.00417 -0.00810 13 4XY 0.00540 0.00676 0.00989 0.00105 0.00671 14 4XZ -0.05498 -0.00034 0.02740 -0.01047 0.00841 15 4YZ 0.00318 -0.00411 0.05094 -0.04149 -0.01796 16 2 C 1S -0.03952 0.01685 0.00200 0.00035 0.01145 17 2S 0.08929 0.06610 -0.07015 0.07289 0.00739 18 2PX -0.17122 -0.42655 -0.04981 0.14438 0.29618 19 2PY 0.14710 -0.07553 -0.03219 0.00223 -0.19675 20 2PZ -0.18621 -0.32804 -0.12951 0.07075 0.05264 21 3S -0.37601 -0.32881 -0.04215 0.35558 0.20697 22 3PX 0.34546 0.69080 -0.06737 -0.29860 -0.52055 23 3PY -0.41525 -0.29985 -0.08480 -0.08257 0.00059 24 3PZ 0.22429 0.69931 0.33188 -0.33672 -0.55531 25 4XX 0.01023 -0.01092 0.00312 0.00202 -0.00759 26 4YY -0.03195 0.00936 -0.00601 0.01211 0.02615 27 4ZZ -0.01641 0.01523 0.00149 0.00511 0.00671 28 4XY 0.00514 0.00657 -0.00999 -0.00098 0.00682 29 4XZ 0.05476 -0.00106 0.02785 -0.01082 -0.00803 30 4YZ 0.00379 -0.00202 -0.05096 0.04144 -0.01855 31 3 C 1S 0.02148 0.00805 0.01290 0.00670 0.00132 32 2S -0.22153 -0.00076 -0.17687 -0.17927 -0.05167 33 2PX -0.18114 0.00744 -0.04206 -0.59406 -0.28019 34 2PY -0.17753 0.02696 -0.25613 0.08232 0.14390 35 2PZ -0.16235 0.05365 0.00101 0.05776 -0.21714 36 3S 0.84964 0.26237 0.40734 0.50438 -0.33308 37 3PX 0.31334 -0.12002 0.49059 1.32684 0.53498 38 3PY 0.62084 0.01280 0.55238 -0.29375 -0.43980 39 3PZ -0.15490 -0.38976 0.13647 -0.52835 -0.02927 40 4XX 0.00011 -0.00244 -0.01269 0.01850 -0.01926 41 4YY 0.02670 0.00283 0.02640 -0.04785 0.01293 42 4ZZ -0.01512 0.00360 -0.00969 0.01049 -0.01285 43 4XY 0.00649 -0.02098 -0.01790 0.00370 -0.02596 44 4XZ -0.05191 -0.02402 0.00300 -0.00474 0.01465 45 4YZ -0.01357 0.02315 -0.00320 -0.01489 0.01313 46 4 C 1S -0.02683 0.01231 0.00236 -0.02362 0.00161 47 2S 0.34742 -0.12981 -0.06499 0.09678 -0.02308 48 2PX -0.28171 0.03848 0.15724 -0.06711 0.17829 49 2PY 0.32459 -0.37852 -0.07762 -0.30788 -0.05077 50 2PZ 0.22532 -0.00686 0.22234 0.10987 -0.08508 51 3S -1.24135 0.49709 -0.28521 -0.96342 0.04866 52 3PX 1.00981 -0.15646 -0.23601 0.25775 -0.63485 53 3PY -0.89633 1.12802 0.16559 0.72388 0.51477 54 3PZ -0.79886 0.20708 -0.55962 -0.33119 0.39893 55 4XX 0.01356 -0.02781 0.02239 -0.03323 -0.01818 56 4YY -0.02698 0.03655 -0.02360 -0.01731 0.00774 57 4ZZ 0.01238 -0.00784 -0.02416 0.01696 0.01359 58 4XY -0.00427 0.00513 -0.07159 0.01454 -0.00136 59 4XZ -0.00764 0.01577 0.03399 0.04263 0.01770 60 4YZ 0.00646 0.00256 -0.02913 0.02796 0.00435 61 5 C 1S 0.02691 -0.01230 0.00214 -0.02371 -0.00126 62 2S -0.34700 0.13149 -0.06337 0.09763 0.02452 63 2PX 0.27894 -0.03715 0.15998 -0.07077 -0.17361 64 2PY 0.32837 -0.38064 0.06563 0.30481 -0.05679 65 2PZ -0.22276 -0.00756 0.22090 0.11352 0.08385 66 3S 1.24590 -0.48784 -0.29785 -0.96523 -0.04334 67 3PX -1.00420 0.14676 -0.24361 0.26686 0.61743 68 3PY -0.91363 1.13284 -0.12683 -0.71478 0.53184 69 3PZ 0.79004 -0.16758 -0.55952 -0.34174 -0.39236 70 4XX -0.01359 0.02719 0.02161 -0.03298 0.01863 71 4YY 0.02695 -0.03622 -0.02422 -0.01692 -0.00764 72 4ZZ -0.01200 0.00887 -0.02304 0.01630 -0.01338 73 4XY -0.00561 0.00282 0.07159 -0.01532 -0.00142 74 4XZ 0.00720 -0.01657 0.03453 0.04251 -0.01802 75 4YZ 0.00708 0.00113 0.02956 -0.02806 0.00475 76 6 C 1S -0.02176 -0.00866 0.01221 0.00672 -0.00154 77 2S 0.22521 0.01048 -0.17591 -0.17802 0.05510 78 2PX 0.18251 -0.00170 -0.04488 -0.59178 0.27657 79 2PY -0.18072 0.01710 0.25797 -0.08807 0.14227 80 2PZ 0.15745 -0.05049 0.00240 0.05817 0.20597 81 3S -0.85573 -0.28663 0.38719 0.50268 0.33627 82 3PX -0.32240 0.09722 0.50007 1.32371 -0.53242 83 3PY 0.61779 0.03241 -0.55384 0.31205 -0.45326 84 3PZ 0.17026 0.38052 0.14367 -0.52647 0.05462 85 4XX -0.00011 0.00339 -0.01304 0.01884 0.01892 86 4YY -0.02643 -0.00507 0.02601 -0.04829 -0.01331 87 4ZZ 0.01515 -0.00239 -0.00998 0.01089 0.01413 88 4XY 0.00580 -0.02203 0.01699 -0.00308 -0.02547 89 4XZ 0.05227 0.02365 0.00443 -0.00487 -0.01546 90 4YZ -0.01399 0.02292 0.00431 0.01389 0.01171 91 7 H 1S 0.16260 -0.06269 0.04142 -0.02939 -0.11199 92 2S -0.10868 0.21476 -0.23314 0.12000 -0.00753 93 8 H 1S -0.16328 0.06100 0.04311 -0.02959 0.10934 94 2S 0.10937 -0.20677 -0.23979 0.12041 0.00457 95 9 H 1S 0.06649 0.12040 0.06575 -0.09739 0.13282 96 2S 0.07102 -0.02221 0.15859 -0.05670 -0.17659 97 10 H 1S -0.15510 0.07146 0.28848 -0.20218 0.01469 98 2S -0.29877 0.22086 -0.01898 0.12650 0.28366 99 11 H 1S 0.15383 -0.07940 0.28668 -0.20236 -0.01194 100 2S 0.30082 -0.21626 -0.02092 0.12603 -0.27871 101 12 H 1S -0.06758 -0.12441 0.06108 -0.09792 -0.13141 102 2S -0.07174 0.01638 0.16208 -0.05592 0.17887 103 13 H 1S 0.10038 -0.09878 -0.10689 0.00667 -0.15853 104 2S 0.29368 -0.24852 -0.08519 -0.07001 -0.22439 105 14 H 1S -0.09898 0.10322 -0.10586 0.00766 0.16040 106 2S -0.29395 0.25347 -0.07961 -0.06931 0.22388 107 15 C 1S 0.00000 0.00007 -0.00569 -0.01330 -0.00025 108 2S 0.00051 0.00198 -0.17031 0.04204 0.00277 109 2PX -0.00027 -0.00161 0.04543 0.02132 -0.00051 110 2PY 0.00297 0.15507 0.00178 -0.00057 -0.04762 111 2PZ -0.00029 -0.00121 0.13413 0.11072 -0.00081 112 3S -0.00169 -0.00458 0.36997 -0.03721 -0.00419 113 3PX 0.00135 0.00613 -0.36228 -0.08777 0.00419 114 3PY -0.04300 -0.32157 -0.00479 0.00032 0.17686 115 3PZ 0.00067 0.00303 -0.21649 -0.03875 0.00177 116 4XX 0.00012 0.00054 -0.01328 0.02471 -0.00043 117 4YY 0.00009 -0.00034 0.00238 0.01163 0.00068 118 4ZZ -0.00016 -0.00012 -0.00174 -0.04370 -0.00020 119 4XY -0.00179 -0.01451 -0.00025 0.00020 -0.01800 120 4XZ 0.00015 0.00050 -0.04585 -0.00936 0.00003 121 4YZ 0.00248 0.01467 0.00018 0.00029 -0.00594 122 16 C 1S -0.00003 -0.00827 0.00281 -0.01525 -0.00320 123 2S -0.13175 0.00186 -0.27491 -0.18570 -0.34104 124 2PX 0.21228 0.22327 0.06242 0.07755 0.32135 125 2PY -0.17645 -0.01760 0.16561 0.04063 -0.38009 126 2PZ 0.05215 0.02351 -0.27293 0.13870 0.16381 127 3S 0.96454 0.22945 0.75083 0.70401 1.98164 128 3PX -0.59757 -0.69117 -0.32874 -0.04487 -0.98732 129 3PY 0.85327 0.01952 -0.42801 -0.31596 1.22146 130 3PZ 0.35772 0.15310 0.52917 -0.04665 0.20539 131 4XX -0.02812 0.02285 0.03771 0.00819 -0.02661 132 4YY 0.03527 0.00499 -0.00727 -0.01750 0.05624 133 4ZZ -0.00477 -0.00990 -0.04467 -0.01883 -0.01595 134 4XY 0.00654 0.00160 0.03390 0.01537 0.01525 135 4XZ -0.01799 -0.01814 -0.00709 0.00048 0.00382 136 4YZ 0.00596 -0.00686 0.00108 -0.00517 -0.00031 137 17 C 1S 0.00012 0.00805 0.00286 -0.01513 0.00297 138 2S 0.13203 0.00459 -0.26713 -0.18878 0.34400 139 2PX -0.21263 -0.22362 0.05409 0.07753 -0.31946 140 2PY -0.17975 -0.01368 -0.16453 -0.03667 -0.38339 141 2PZ -0.05230 -0.01495 -0.27271 0.13484 -0.16306 142 3S -0.96255 -0.24768 0.72335 0.73242 -1.97358 143 3PX 0.59461 0.70059 -0.29610 -0.05394 0.98217 144 3PY 0.86914 0.01543 0.42616 0.28492 1.24558 145 3PZ -0.35055 -0.17220 0.52282 -0.02674 -0.19681 146 4XX 0.02784 -0.02400 0.03760 0.00849 0.02575 147 4YY -0.03501 -0.00477 -0.00832 -0.01667 -0.05533 148 4ZZ 0.00496 0.01113 -0.04370 -0.01898 0.01571 149 4XY 0.00692 0.00233 -0.03300 -0.01516 0.01523 150 4XZ 0.01813 0.01878 -0.00723 0.00044 -0.00400 151 4YZ 0.00558 -0.00649 -0.00085 0.00523 -0.00123 152 18 H 1S -0.00050 0.00000 -0.08755 -0.23987 -0.00107 153 2S -0.00015 -0.00253 0.11212 0.15139 0.00063 154 19 H 1S 0.10129 -0.10990 0.02069 -0.07817 0.01241 155 2S 0.38105 0.10712 -0.05408 -0.21259 0.29382 156 20 H 1S -0.10298 0.10599 0.02641 -0.07777 -0.01521 157 2S -0.38356 -0.10861 -0.06162 -0.19855 -0.30015 158 21 H 1S 0.00067 0.00353 -0.22858 -0.04247 -0.00180 159 2S 0.00088 0.00290 -0.23815 -0.07791 0.00587 160 22 O 1S -0.00077 -0.00846 0.01183 0.00648 -0.00582 161 2S -0.08945 -0.10017 -0.03631 -0.00925 -0.04918 162 2PX -0.05989 -0.14425 0.18863 0.08783 -0.06818 163 2PY -0.00224 0.09261 -0.14387 -0.01205 0.00467 164 2PZ 0.00412 -0.14405 0.08613 0.02119 -0.01857 165 3S 0.40118 0.60953 -0.45751 -0.17948 0.47261 166 3PX 0.08361 0.16022 -0.27137 -0.15712 0.18846 167 3PY -0.09002 -0.12428 0.17315 0.00517 -0.12078 168 3PZ -0.03951 0.03469 0.02800 0.06262 -0.12995 169 4XX -0.02562 -0.01502 -0.05541 -0.01819 -0.01325 170 4YY -0.01650 -0.03595 -0.00413 -0.00042 0.00602 171 4ZZ -0.01805 -0.02352 0.00825 0.01476 -0.02915 172 4XY -0.00819 0.00110 0.01232 -0.00841 -0.02045 173 4XZ -0.00972 -0.00766 0.03565 -0.00118 -0.02452 174 4YZ 0.01856 0.00526 -0.00318 -0.01897 0.04004 175 23 O 1S 0.00068 0.00800 0.01215 0.00644 0.00602 176 2S 0.08826 0.10004 -0.03303 -0.01040 0.04847 177 2PX 0.05802 0.13703 0.19336 0.08732 0.06859 178 2PY -0.00126 0.08750 0.14886 0.01179 0.00672 179 2PZ -0.00516 0.14224 0.09384 0.02150 0.01834 180 3S -0.39606 -0.59163 -0.48447 -0.17345 -0.47204 181 3PX -0.08146 -0.14989 -0.27771 -0.15589 -0.18919 182 3PY -0.08912 -0.11888 -0.18201 -0.00377 -0.12358 183 3PZ 0.03888 -0.03696 0.02494 0.06295 0.12898 184 4XX 0.02559 0.01630 -0.05523 -0.01857 0.01412 185 4YY 0.01544 0.03550 -0.00347 -0.00087 -0.00797 186 4ZZ 0.01801 0.02296 0.00934 0.01485 0.03013 187 4XY -0.00816 0.00129 -0.01390 0.00877 -0.02097 188 4XZ 0.00925 0.00660 0.03626 -0.00110 0.02316 189 4YZ 0.01877 0.00566 0.00395 0.01875 0.03997 86 87 88 89 90 V V V V V Eigenvalues -- 0.76644 0.77739 0.80266 0.81514 0.83441 1 1 C 1S -0.02425 -0.00185 -0.01787 0.00368 -0.01075 2 2S 0.25548 0.09066 0.03192 -0.07472 0.13616 3 2PX 0.17141 0.01739 0.07366 0.06179 0.02165 4 2PY 0.22201 0.03859 0.23279 0.01696 0.18491 5 2PZ -0.11018 -0.15991 0.03485 0.05839 0.17010 6 3S -0.98534 -0.79803 0.71197 -0.20615 -0.89769 7 3PX -0.28381 -0.26384 -0.25121 -0.06851 -0.02155 8 3PY -0.60496 -0.15563 -0.79148 -0.10069 -0.41866 9 3PZ 0.21488 0.55326 -0.73345 0.03188 -0.07847 10 4XX 0.03284 0.01359 -0.00432 0.00617 0.03303 11 4YY -0.00565 0.00523 0.03725 -0.01368 0.00301 12 4ZZ -0.02082 -0.02453 -0.02576 -0.00379 -0.01786 13 4XY -0.02542 -0.02151 -0.00330 -0.01621 -0.01501 14 4XZ 0.00339 -0.01072 0.01876 -0.00389 0.01207 15 4YZ 0.02607 0.06791 0.00127 0.01081 0.01448 16 2 C 1S -0.02437 -0.00188 0.01766 0.00362 -0.01058 17 2S 0.25458 0.08916 -0.03105 -0.07997 0.12656 18 2PX 0.16874 0.01256 -0.07336 0.05618 0.01907 19 2PY -0.21645 -0.03437 0.23052 -0.02321 -0.19827 20 2PZ -0.11487 -0.15875 -0.03011 0.05988 0.16663 21 3S -0.98823 -0.78124 -0.72218 -0.16730 -0.84121 22 3PX -0.28522 -0.24638 0.25386 -0.04830 -0.00621 23 3PY 0.59872 0.14855 -0.79430 0.11818 0.45561 24 3PZ 0.23568 0.54468 0.72296 0.01112 -0.09080 25 4XX 0.03240 0.01313 0.00474 0.00535 0.03189 26 4YY -0.00494 0.00705 -0.03741 -0.01236 0.00490 27 4ZZ -0.02168 -0.02573 0.02539 -0.00442 -0.01894 28 4XY 0.02563 0.02162 -0.00253 0.01653 0.01533 29 4XZ 0.00420 -0.01012 -0.01863 -0.00359 0.01253 30 4YZ -0.02541 -0.06733 0.00001 -0.01094 -0.01439 31 3 C 1S 0.00822 -0.00460 -0.01550 0.00149 0.00948 32 2S 0.10585 -0.10451 0.13370 0.00542 -0.13353 33 2PX 0.00916 -0.10658 0.32407 -0.00328 0.08464 34 2PY 0.19399 -0.19603 0.07088 -0.13250 -0.24460 35 2PZ -0.52960 -0.25798 0.18880 0.02955 -0.07755 36 3S 0.10912 0.67903 -0.49630 -0.05099 0.20341 37 3PX -0.25246 0.15849 -1.26885 -0.14764 -0.25811 38 3PY -0.31890 0.79295 0.02111 0.30095 0.40317 39 3PZ 1.16120 0.81806 -0.03620 0.19917 0.54710 40 4XX -0.02253 -0.01267 -0.03081 0.00310 0.00827 41 4YY 0.01034 0.00631 0.03138 0.00941 0.00428 42 4ZZ 0.03490 0.01398 -0.01101 -0.00556 -0.00289 43 4XY -0.00221 0.00293 -0.01587 0.00730 -0.00058 44 4XZ -0.02063 0.00629 0.01867 -0.00449 0.00035 45 4YZ 0.04070 0.02461 0.00216 0.00199 -0.00127 46 4 C 1S 0.01531 0.00686 -0.00087 -0.00944 -0.00508 47 2S 0.10805 -0.02305 0.00311 -0.08411 -0.14898 48 2PX 0.14177 0.01868 0.02922 -0.14089 -0.07884 49 2PY 0.09839 0.08175 0.23953 0.03581 0.04857 50 2PZ -0.02505 0.06757 -0.37922 -0.03502 0.03375 51 3S 0.17231 0.08805 -0.07331 0.48385 0.67729 52 3PX -0.57589 -0.03068 -0.35287 0.33549 0.21580 53 3PY -0.09563 -0.23343 -1.10861 -0.30518 -0.38056 54 3PZ 0.16453 -0.30181 1.25260 0.02876 -0.14302 55 4XX 0.01552 -0.00309 0.05274 -0.01648 -0.02305 56 4YY 0.00904 0.00477 -0.02100 0.01373 0.00668 57 4ZZ 0.01637 -0.00118 -0.02799 -0.01122 -0.00236 58 4XY 0.02917 -0.03309 -0.00049 0.00246 -0.00980 59 4XZ -0.00984 0.00402 -0.00351 -0.02596 -0.03260 60 4YZ -0.03202 -0.00077 -0.01010 0.02692 0.03407 61 5 C 1S 0.01531 0.00670 0.00073 -0.00956 -0.00523 62 2S 0.10875 -0.02110 -0.00234 -0.08393 -0.14824 63 2PX 0.14362 0.02334 -0.03160 -0.13638 -0.07377 64 2PY -0.09773 -0.08133 0.23359 -0.03762 -0.05054 65 2PZ -0.02973 0.06950 0.38306 -0.03091 0.03600 66 3S 0.17214 0.07556 0.07630 0.47722 0.66762 67 3PX -0.58248 -0.04158 0.36377 0.31866 0.19557 68 3PY 0.08737 0.23145 -1.08413 0.31354 0.39080 69 3PZ 0.17910 -0.31295 -1.27055 0.01315 -0.15600 70 4XX 0.01601 -0.00441 -0.05335 -0.01589 -0.02214 71 4YY 0.00778 0.00548 0.02175 0.01430 0.00771 72 4ZZ 0.01741 -0.00086 0.02800 -0.01272 -0.00461 73 4XY -0.02887 0.03282 -0.00176 -0.00249 0.00968 74 4XZ -0.01049 0.00479 0.00312 -0.02534 -0.03154 75 4YZ 0.03176 0.00080 -0.01064 -0.02665 -0.03387 76 6 C 1S 0.00833 -0.00480 0.01557 0.00134 0.00901 77 2S 0.10378 -0.10609 -0.13543 0.00678 -0.12732 78 2PX 0.00932 -0.11624 -0.32660 -0.00590 0.08217 79 2PY -0.19014 0.20115 0.07134 0.13541 0.25433 80 2PZ -0.53535 -0.26052 -0.19093 0.03095 -0.07273 81 3S 0.10272 0.69722 0.50246 -0.03609 0.20435 82 3PX -0.25578 0.18568 1.27064 -0.13678 -0.24723 83 3PY 0.31311 -0.81902 0.02833 -0.32412 -0.44275 84 3PZ 1.16386 0.81758 0.04741 0.20968 0.55219 85 4XX -0.02304 -0.01263 0.03121 0.00265 0.00799 86 4YY 0.01179 0.00668 -0.03180 0.00994 0.00441 87 4ZZ 0.03341 0.01351 0.01112 -0.00508 -0.00171 88 4XY 0.00257 -0.00306 -0.01489 -0.00685 0.00118 89 4XZ -0.01996 0.00629 -0.01900 -0.00475 0.00026 90 4YZ -0.04127 -0.02526 0.00116 -0.00195 0.00160 91 7 H 1S -0.10697 0.12163 -0.01347 0.07882 -0.06614 92 2S 0.11649 -0.32604 0.48902 -0.04173 0.28282 93 8 H 1S -0.10866 0.12102 0.01190 0.07816 -0.06529 94 2S 0.11388 -0.31948 -0.48705 -0.02794 0.29661 95 9 H 1S 0.12358 0.00237 0.00245 -0.02662 -0.04822 96 2S -0.17859 0.34398 -0.09435 0.16876 0.20023 97 10 H 1S 0.11340 0.09808 0.19823 -0.17761 -0.16932 98 2S 0.24168 -0.05752 -0.39173 -0.18004 -0.10997 99 11 H 1S 0.11375 0.09560 -0.20288 -0.17604 -0.16556 100 2S 0.24176 -0.04676 0.39482 -0.17241 -0.10250 101 12 H 1S 0.12639 0.00284 -0.00268 -0.02805 -0.05411 102 2S -0.18583 0.35125 0.09321 0.17759 0.22023 103 13 H 1S 0.10988 0.04410 0.20407 -0.04625 0.01086 104 2S 0.15240 -0.19239 -0.56257 -0.15258 -0.34502 105 14 H 1S 0.10847 0.04137 -0.20349 -0.04451 0.01505 106 2S 0.14637 -0.18626 0.55819 -0.14371 -0.33938 107 15 C 1S -0.03042 0.03974 -0.00031 -0.04305 -0.00529 108 2S 0.12257 0.32634 0.00082 0.21094 0.28719 109 2PX 0.07153 -0.16231 0.00256 -0.38584 0.50007 110 2PY -0.00057 0.00220 -0.00108 0.00010 -0.00183 111 2PZ 0.20487 -0.34472 0.00477 -0.21579 0.60270 112 3S -0.15533 -0.72120 -0.00079 -0.22985 -0.50104 113 3PX -0.32824 0.91308 -0.00861 0.83771 -1.04559 114 3PY 0.00005 -0.00215 -0.06083 0.00107 0.00502 115 3PZ -0.35564 0.65092 -0.01008 0.16016 -1.51235 116 4XX -0.04349 0.03244 0.00004 -0.17799 0.04373 117 4YY 0.00951 0.08542 -0.00021 0.08918 0.07123 118 4ZZ 0.00212 -0.00689 -0.00018 0.07300 -0.07837 119 4XY 0.00003 -0.00057 -0.00648 -0.00112 -0.00010 120 4XZ -0.02081 0.05040 -0.00034 -0.00168 0.02895 121 4YZ -0.00007 0.00104 0.01117 0.00005 0.00123 122 16 C 1S 0.00110 -0.01447 0.00808 0.01270 0.00564 123 2S 0.10482 0.09516 -0.07237 0.17933 0.15263 124 2PX 0.09829 -0.00100 0.14228 -0.27150 -0.24758 125 2PY 0.05650 0.17057 -0.44569 0.04068 0.03557 126 2PZ 0.19151 0.20742 -0.10702 0.02362 -0.08288 127 3S 0.07208 0.43077 0.93849 -0.30679 -0.40863 128 3PX 0.04951 0.01917 -0.56128 0.43804 0.36412 129 3PY -0.15213 -0.65464 1.66063 -0.05037 0.00442 130 3PZ -0.16951 -0.34257 0.09437 -0.16913 0.03379 131 4XX -0.02239 -0.02729 -0.01348 -0.01015 0.00596 132 4YY 0.01827 0.03930 0.07121 0.01903 0.02247 133 4ZZ 0.01643 -0.02627 -0.02432 0.02411 -0.01681 134 4XY 0.00514 0.06278 0.00474 0.03536 0.02338 135 4XZ -0.03904 0.04414 0.01576 -0.02427 0.02694 136 4YZ 0.03358 -0.03639 -0.01826 -0.04261 -0.04224 137 17 C 1S 0.00120 -0.01474 -0.00818 0.01242 0.00518 138 2S 0.09302 0.09143 0.07046 0.17700 0.15381 139 2PX 0.10472 0.00283 -0.14007 -0.26929 -0.24398 140 2PY -0.04738 -0.16989 -0.44578 -0.04070 -0.02969 141 2PZ 0.19186 0.20562 0.10235 0.02346 -0.08543 142 3S 0.13891 0.46120 -0.93781 -0.29518 -0.39637 143 3PX 0.02690 0.00562 0.55404 0.43256 0.35626 144 3PY 0.10384 0.64314 1.65905 0.05529 -0.01680 145 3PZ -0.15913 -0.32113 -0.07008 -0.16543 0.04337 146 4XX -0.02320 -0.02645 0.01346 -0.00945 0.00669 147 4YY 0.02088 0.03794 -0.07129 0.01758 0.02177 148 4ZZ 0.01508 -0.02545 0.02430 0.02455 -0.01661 149 4XY -0.00539 -0.06424 0.00642 -0.03551 -0.02419 150 4XZ -0.03836 0.04281 -0.01584 -0.02523 0.02612 151 4YZ -0.03378 0.03776 -0.02001 0.04244 0.04357 152 18 H 1S -0.15558 0.18638 -0.00327 0.13735 -0.37649 153 2S 0.27484 -0.34050 0.00826 -0.38499 1.53411 154 19 H 1S 0.18822 -0.29643 -0.17115 -0.07517 -0.12363 155 2S -0.25265 -0.15115 0.65133 0.05152 0.30493 156 20 H 1S 0.18923 -0.29480 0.17321 -0.07819 -0.13006 157 2S -0.23981 -0.14442 -0.65037 0.05304 0.31756 158 21 H 1S -0.30709 0.34608 -0.00199 -0.81186 0.22969 159 2S 0.00349 0.65490 -0.00580 1.29877 -0.98817 160 22 O 1S 0.00029 0.00596 0.00437 0.00598 0.00031 161 2S -0.05811 0.16987 0.00242 -0.15812 -0.00962 162 2PX 0.10979 -0.14131 0.01625 0.14713 -0.06409 163 2PY 0.03767 -0.15538 0.02618 -0.11792 -0.05584 164 2PZ -0.01702 0.07615 0.00040 -0.03985 -0.03783 165 3S 0.13904 -0.31974 0.00930 0.32832 0.19776 166 3PX -0.03901 -0.05019 -0.10742 -0.11502 0.22994 167 3PY -0.06935 0.00500 -0.12698 0.13562 0.00757 168 3PZ 0.07226 -0.07219 0.01762 -0.04492 0.13033 169 4XX -0.00081 0.06336 -0.01114 0.02389 0.00704 170 4YY -0.01661 0.03372 0.03744 -0.09517 -0.03182 171 4ZZ -0.03012 0.06346 -0.00607 -0.06494 0.02433 172 4XY -0.00117 0.03358 -0.03088 0.03738 0.00416 173 4XZ -0.00331 -0.03619 -0.00089 -0.03284 -0.04096 174 4YZ -0.00291 -0.04088 0.00647 0.01897 -0.03069 175 23 O 1S 0.00024 0.00581 -0.00442 0.00588 0.00022 176 2S -0.05952 0.16858 -0.00399 -0.15705 -0.00865 177 2PX 0.10872 -0.14372 -0.01513 0.14537 -0.06513 178 2PY -0.03670 0.15331 0.02418 0.11844 0.05419 179 2PZ -0.01720 0.07863 -0.00117 -0.03941 -0.03845 180 3S 0.14984 -0.31111 -0.00311 0.33019 0.19975 181 3PX -0.03664 -0.04570 0.11040 -0.11099 0.23246 182 3PY 0.07255 -0.00246 -0.12481 -0.13426 -0.00437 183 3PZ 0.07117 -0.07389 -0.01692 -0.04728 0.13064 184 4XX -0.00137 0.06358 0.01137 0.02498 0.00753 185 4YY -0.01623 0.03193 -0.03838 -0.09487 -0.03203 186 4ZZ -0.03074 0.06387 0.00555 -0.06536 0.02504 187 4XY 0.00219 -0.03258 -0.02998 -0.03548 -0.00273 188 4XZ -0.00397 -0.03720 0.00007 -0.03332 -0.04115 189 4YZ 0.00235 0.03963 0.00560 -0.02010 0.02904 91 92 93 94 95 V V V V V Eigenvalues -- 0.83671 0.84660 0.84796 0.86283 0.86539 1 1 C 1S -0.01673 0.01220 0.01062 0.02045 0.01494 2 2S 0.23125 -0.10192 0.11323 -0.19116 0.06673 3 2PX -0.06693 0.03210 0.31464 0.19619 0.23255 4 2PY -0.24975 -0.07231 -0.46953 -0.14929 0.01008 5 2PZ 0.06353 -0.00783 -0.26253 -0.43668 -0.19550 6 3S -1.09766 0.08936 -1.72478 -0.29391 -0.63206 7 3PX 0.07647 -0.14581 -1.41579 -0.65475 -0.32401 8 3PY 0.29343 0.07194 1.94654 0.84987 -0.31322 9 3PZ 0.09426 0.13570 1.49526 1.39017 0.52894 10 4XX 0.01296 0.01227 0.01376 -0.01411 -0.02290 11 4YY -0.02881 -0.01007 -0.06653 -0.04457 -0.00527 12 4ZZ 0.01989 -0.00309 0.02097 0.00801 0.04003 13 4XY 0.00242 -0.01962 0.00954 -0.01779 -0.03805 14 4XZ -0.01855 -0.02877 -0.00518 -0.03265 0.01040 15 4YZ 0.00415 0.01548 -0.00861 0.04379 0.06027 16 2 C 1S 0.01673 0.01278 -0.01024 -0.02072 0.01472 17 2S -0.22859 -0.10740 -0.11484 0.19102 0.06974 18 2PX 0.07024 0.03772 -0.31090 -0.19640 0.23045 19 2PY -0.24678 0.07594 -0.47161 -0.15955 -0.00480 20 2PZ -0.06764 -0.01505 0.25107 0.44043 -0.19028 21 3S 1.10130 0.08035 1.73921 0.28889 -0.64127 22 3PX -0.07803 -0.17198 1.39705 0.64784 -0.32521 23 3PY 0.28937 -0.10574 1.97282 0.87734 0.30283 24 3PZ -0.09060 0.16843 -1.46356 -1.38572 0.52303 25 4XX -0.01382 0.01174 -0.01465 0.01549 -0.02328 26 4YY 0.02938 -0.01013 0.06674 0.04324 -0.00302 27 4ZZ -0.01916 -0.00390 -0.02049 -0.00793 0.03849 28 4XY 0.00032 0.02022 0.00880 -0.01904 0.03742 29 4XZ 0.01941 -0.02812 0.00479 0.03180 0.01180 30 4YZ 0.00534 -0.01579 -0.00713 0.04546 -0.06018 31 3 C 1S 0.01110 -0.01138 0.01075 -0.02281 0.00810 32 2S -0.03646 -0.04156 0.02687 0.23958 -0.04079 33 2PX -0.15558 -0.13952 0.25522 -0.00288 0.01272 34 2PY -0.04221 0.03653 0.30397 -0.22375 -0.00816 35 2PZ -0.00153 -0.05072 -0.12734 0.08057 -0.12013 36 3S 0.30302 0.31859 -1.38260 -0.80368 0.56667 37 3PX 0.70404 0.13425 -1.36168 0.19987 -0.14116 38 3PY -0.08740 0.04437 -1.38266 0.17603 -0.05639 39 3PZ -0.73639 0.04163 0.20484 -0.18353 0.62295 40 4XX 0.03839 -0.01478 0.00890 0.05240 0.03736 41 4YY -0.03245 -0.00541 0.00584 -0.07953 -0.02176 42 4ZZ 0.00819 0.00834 -0.04029 0.03888 0.00495 43 4XY -0.00265 -0.00280 0.03158 -0.00463 -0.03645 44 4XZ -0.02533 -0.00093 0.00584 -0.00611 -0.03412 45 4YZ -0.00446 -0.00648 0.00050 -0.04934 0.02432 46 4 C 1S -0.00683 -0.00505 0.00888 0.00096 -0.01198 47 2S 0.16372 0.08891 -0.07184 0.05944 0.47388 48 2PX -0.36533 -0.35077 -0.02582 0.17443 0.19944 49 2PY -0.21433 -0.04108 0.16645 -0.13217 -0.16917 50 2PZ -0.31836 -0.49538 -0.19542 0.19097 -0.02853 51 3S -0.27549 -0.24584 0.77367 0.00767 -0.78784 52 3PX 1.33500 0.54482 -0.21732 -0.41181 -0.46133 53 3PY 1.10646 0.09566 -0.87551 0.45503 0.25711 54 3PZ 0.64298 0.69733 1.18330 -0.80400 0.12612 55 4XX -0.00503 0.06113 -0.02091 -0.00497 -0.02278 56 4YY 0.02741 0.01186 -0.02033 0.01447 0.07480 57 4ZZ -0.00420 -0.06566 0.05920 0.00331 0.01780 58 4XY -0.00318 -0.06103 -0.00030 0.01652 0.07385 59 4XZ 0.00195 0.02032 -0.05743 -0.00652 -0.00178 60 4YZ -0.00906 -0.09178 0.00417 -0.00596 -0.03841 61 5 C 1S 0.00709 -0.00479 -0.00876 -0.00099 -0.01197 62 2S -0.16107 0.08433 0.07918 -0.06761 0.47160 63 2PX 0.37409 -0.34317 0.02202 -0.17877 0.19415 64 2PY -0.21558 0.03887 0.16570 -0.13309 0.16842 65 2PZ 0.32576 -0.48728 0.18985 -0.19553 -0.03070 66 3S 0.26593 -0.22192 -0.79444 0.00766 -0.77761 67 3PX -1.35628 0.51230 0.22365 0.42054 -0.45401 68 3PY 1.09780 -0.07290 -0.86733 0.45394 -0.25397 69 3PZ -0.64060 0.68917 -1.18092 0.81012 0.14468 70 4XX 0.00432 0.05978 0.02223 0.00497 -0.02148 71 4YY -0.02738 0.00985 0.02047 -0.01484 0.07238 72 4ZZ 0.00547 -0.06229 -0.05959 -0.00428 0.01877 73 4XY -0.00454 0.06121 -0.00073 0.01834 -0.07459 74 4XZ -0.00174 0.01913 0.05825 0.00677 -0.00336 75 4YZ -0.01165 0.09278 0.00861 -0.00644 0.03929 76 6 C 1S -0.01103 -0.01127 -0.01095 0.02260 0.00872 77 2S 0.03605 -0.04025 -0.02100 -0.24538 -0.04349 78 2PX 0.15627 -0.13160 -0.26159 0.00318 0.01602 79 2PY -0.04513 -0.04447 0.29303 -0.22031 0.00575 80 2PZ 0.00221 -0.05240 0.13007 -0.08338 -0.12145 81 3S -0.29844 0.28841 1.37626 0.81238 0.56418 82 3PX -0.70180 0.10288 1.38119 -0.19878 -0.15412 83 3PY -0.09588 -0.01311 -1.35515 0.16608 0.06055 84 3PZ 0.72883 0.05598 -0.22950 0.18557 0.62666 85 4XX -0.03858 -0.01506 -0.00943 -0.05302 0.03634 86 4YY 0.03254 -0.00486 -0.00544 0.08058 -0.01940 87 4ZZ -0.00820 0.00771 0.04066 -0.04019 0.00373 88 4XY -0.00347 0.00202 0.03159 -0.00646 0.03746 89 4XZ 0.02544 -0.00038 -0.00580 0.00719 -0.03319 90 4YZ -0.00330 0.00653 -0.00055 -0.04686 -0.02570 91 7 H 1S -0.05249 0.10271 0.15767 0.32301 0.25012 92 2S 0.04476 -0.26629 -1.36926 -1.32922 -0.38893 93 8 H 1S 0.04982 0.10785 -0.15403 -0.32799 0.24632 94 2S -0.04228 -0.29758 1.36043 1.33826 -0.37868 95 9 H 1S -0.01406 -0.01924 0.20819 -0.27064 -0.06560 96 2S 0.05625 -0.00960 -0.77916 0.64430 -0.00701 97 10 H 1S -0.00754 0.35798 -0.12240 -0.08777 -0.32172 98 2S -0.52765 -0.82910 -0.17626 0.58651 0.72939 99 11 H 1S 0.00224 0.35495 0.13128 0.09177 -0.31972 100 2S 0.54651 -0.81507 0.17064 -0.60328 0.71736 101 12 H 1S 0.01558 -0.01610 -0.20669 0.26989 -0.06107 102 2S -0.06231 -0.02766 0.77288 -0.64482 -0.02135 103 13 H 1S 0.12209 -0.43701 -0.13383 0.00526 -0.09142 104 2S -0.76910 0.95005 -0.12337 0.40301 0.33474 105 14 H 1S -0.11084 -0.44209 0.12741 -0.00786 -0.09160 106 2S 0.75258 0.97047 0.14709 -0.40513 0.32477 107 15 C 1S 0.00021 -0.00342 0.00015 -0.00019 0.02255 108 2S -0.00108 0.04650 -0.01029 0.00631 -0.34577 109 2PX -0.00026 0.08217 0.00060 0.00042 0.20548 110 2PY -0.03366 -0.00100 0.00512 -0.00899 0.00121 111 2PZ -0.00267 0.14560 -0.00256 0.00325 -0.05568 112 3S 0.00116 -0.05051 0.02255 -0.01475 0.87737 113 3PX 0.00190 -0.21641 -0.00154 -0.00129 -0.57510 114 3PY 0.05989 0.00291 -0.09676 -0.01562 -0.00133 115 3PZ 0.00735 -0.37513 0.00654 -0.00636 -0.09000 116 4XX 0.00030 0.00323 0.00064 0.00004 -0.01614 117 4YY -0.00050 0.02139 -0.00131 0.00059 -0.03363 118 4ZZ 0.00019 -0.01744 -0.00020 -0.00039 0.05619 119 4XY -0.00018 -0.00030 0.02146 -0.00977 -0.00010 120 4XZ -0.00008 0.01103 -0.00013 -0.00001 0.00396 121 4YZ -0.00161 0.00032 0.00068 0.00446 -0.00077 122 16 C 1S -0.01643 -0.01083 0.00998 -0.00132 -0.01258 123 2S 0.21038 0.23200 0.00477 -0.01054 0.16980 124 2PX 0.01292 0.09624 0.01517 0.05852 0.00473 125 2PY -0.10189 -0.09407 0.08658 -0.32320 -0.18668 126 2PZ -0.45288 -0.06749 0.10648 -0.15925 -0.30786 127 3S 0.25688 -0.39688 0.00263 0.58310 -0.64219 128 3PX -0.34692 -0.05192 0.03741 -0.29293 -0.08836 129 3PY 1.03747 0.22470 0.14716 1.01923 0.51008 130 3PZ 1.66804 0.14510 -0.41681 0.48916 0.58807 131 4XX 0.00316 -0.02061 -0.02997 0.01543 0.01410 132 4YY 0.02913 0.01441 -0.00369 0.04233 -0.00474 133 4ZZ 0.01673 0.01919 0.03524 -0.02526 0.01103 134 4XY 0.00438 0.01227 -0.01026 0.00933 0.01303 135 4XZ -0.00421 0.00595 -0.00868 0.01956 0.01838 136 4YZ -0.00322 -0.03741 0.00772 -0.02005 -0.05052 137 17 C 1S 0.01672 -0.01022 -0.01052 0.00142 -0.01249 138 2S -0.21635 0.22621 -0.00576 0.00876 0.17004 139 2PX -0.01186 0.09430 -0.00802 -0.05716 0.00271 140 2PY -0.11208 0.09494 0.09379 -0.33056 0.18445 141 2PZ 0.45442 -0.05780 -0.10586 0.15895 -0.30158 142 3S -0.24425 -0.39349 -0.00049 -0.57351 -0.65264 143 3PX 0.33450 -0.04475 -0.04844 0.28902 -0.07652 144 3PY 1.07326 -0.21722 0.12969 1.03969 -0.50115 145 3PZ -1.65759 0.11052 0.42804 -0.48487 0.56630 146 4XX -0.00286 -0.02033 0.03041 -0.01664 0.01368 147 4YY -0.02902 0.01308 0.00265 -0.04131 -0.00697 148 4ZZ -0.01752 0.01994 -0.03471 0.02445 0.01309 149 4XY 0.00462 -0.01251 -0.00965 0.01017 -0.01281 150 4XZ 0.00426 0.00559 0.00737 -0.01889 0.01749 151 4YZ -0.00502 0.03736 0.00707 -0.02098 0.05000 152 18 H 1S 0.00204 -0.10488 0.00162 -0.00404 0.36802 153 2S -0.00597 0.35199 -0.01096 0.01106 -0.42281 154 19 H 1S -0.04100 -0.10192 0.20413 -0.22811 -0.18715 155 2S 1.23202 0.33095 -0.26493 0.73021 0.82924 156 20 H 1S 0.04541 -0.09979 -0.20075 0.22865 -0.18212 157 2S -1.24297 0.30912 0.26803 -0.74158 0.81242 158 21 H 1S 0.00233 -0.00135 0.00327 -0.00110 0.07933 159 2S 0.00072 -0.20203 -0.00905 0.00257 -0.60452 160 22 O 1S -0.00496 0.00157 0.00333 -0.00098 0.00270 161 2S -0.06497 -0.00041 -0.04045 -0.06213 0.00148 162 2PX 0.03747 -0.00110 0.02725 -0.02618 -0.02916 163 2PY -0.02445 -0.02543 -0.04674 -0.00274 -0.05587 164 2PZ 0.10662 -0.03222 0.06250 -0.05567 0.09485 165 3S 0.41826 0.00652 -0.06255 0.20810 -0.07910 166 3PX 0.12064 0.05625 -0.12422 0.04082 0.06772 167 3PY -0.08871 0.06935 0.04708 -0.07812 0.16880 168 3PZ -0.02310 0.03714 -0.02678 0.06785 -0.11680 169 4XX -0.01520 0.01797 -0.03545 -0.01558 0.00922 170 4YY -0.01440 -0.02172 -0.01217 0.00213 -0.00130 171 4ZZ -0.02640 0.00583 0.00905 -0.03303 -0.00922 172 4XY -0.01819 0.00335 0.00603 -0.01882 0.00450 173 4XZ -0.00396 -0.00541 -0.00657 0.01409 0.01185 174 4YZ 0.00164 -0.01151 -0.01055 0.01074 0.01396 175 23 O 1S 0.00491 0.00165 -0.00325 0.00087 0.00278 176 2S 0.06651 -0.00015 0.03865 0.06387 0.00276 177 2PX -0.03814 -0.00223 -0.02593 0.02554 -0.02896 178 2PY -0.02466 0.02592 -0.04565 -0.00543 0.05407 179 2PZ -0.10512 -0.03369 -0.06220 0.05425 0.09696 180 3S -0.42178 0.00038 0.05672 -0.20567 -0.08522 181 3PX -0.12109 0.05430 0.12142 -0.03814 0.06662 182 3PY -0.08678 -0.07066 0.04194 -0.07101 -0.16788 183 3PZ 0.02033 0.03669 0.02510 -0.06583 -0.12004 184 4XX 0.01514 0.01778 0.03380 0.01685 0.00944 185 4YY 0.01536 -0.02197 0.01288 -0.00251 -0.00101 186 4ZZ 0.02688 0.00642 -0.01012 0.03403 -0.00865 187 4XY -0.01812 -0.00309 0.00742 -0.01886 -0.00492 188 4XZ 0.00409 -0.00549 0.00795 -0.01497 0.01154 189 4YZ 0.00137 0.01115 -0.01068 0.01063 -0.01343 96 97 98 99 100 V V V V V Eigenvalues -- 0.87505 0.88414 0.89135 0.89298 0.90440 1 1 C 1S 0.01292 -0.00774 0.00888 0.00053 -0.01104 2 2S -0.05378 0.08004 -0.16066 -0.09876 0.27757 3 2PX -0.05232 -0.13015 -0.00012 -0.04631 -0.24192 4 2PY -0.25313 -0.23746 -0.10198 0.07844 0.18237 5 2PZ -0.23235 0.44255 0.08019 -0.04873 0.34134 6 3S 0.78349 0.41430 0.93574 -0.43903 -0.63986 7 3PX -0.06617 0.51950 0.23384 0.10845 0.57159 8 3PY 0.81053 1.37375 0.48328 -0.58589 -0.57857 9 3PZ 0.53678 -2.30226 -0.70662 -0.02375 -0.96672 10 4XX -0.04812 0.01997 -0.01486 -0.00410 0.01261 11 4YY 0.02535 -0.02541 -0.02048 -0.04765 0.00169 12 4ZZ 0.00784 0.04143 0.04161 0.02511 0.02998 13 4XY 0.01149 0.01140 0.00141 -0.06354 0.02853 14 4XZ -0.01354 -0.02619 -0.01239 -0.03621 0.03360 15 4YZ 0.01654 -0.02340 0.00729 0.03822 -0.05183 16 2 C 1S 0.01264 0.00778 -0.00933 0.00061 -0.01093 17 2S -0.04814 -0.08171 0.16562 -0.10208 0.27967 18 2PX -0.05212 0.13566 -0.00140 -0.04244 -0.23928 19 2PY 0.25715 -0.22994 -0.10902 -0.07970 -0.18902 20 2PZ -0.23141 -0.44610 -0.07420 -0.05524 0.33610 21 3S 0.74933 -0.41753 -0.95931 -0.43971 -0.64903 22 3PX -0.07142 -0.53824 -0.23041 0.09167 0.56233 23 3PY -0.81580 1.33619 0.49404 0.59182 0.60537 24 3PZ 0.54901 2.32644 0.69330 0.01112 -0.94294 25 4XX -0.04753 -0.01968 0.01612 -0.00508 0.01291 26 4YY 0.02568 0.02618 0.01994 -0.04558 -0.00003 27 4ZZ 0.00665 -0.04245 -0.04160 0.02329 0.03152 28 4XY -0.01195 0.01028 0.00172 0.06444 -0.02877 29 4XZ -0.01323 0.02666 0.01293 -0.03456 0.03265 30 4YZ -0.01603 -0.02271 0.00951 -0.03974 0.05141 31 3 C 1S -0.01220 0.00853 -0.02140 0.01070 0.01294 32 2S 0.37324 0.12577 0.29587 -0.13486 -0.05089 33 2PX -0.05847 0.21959 -0.03333 0.02325 -0.04616 34 2PY -0.10593 -0.20949 -0.49293 0.11918 0.35961 35 2PZ 0.01175 -0.24341 -0.22027 -0.01144 -0.00148 36 3S -0.57381 0.72514 -0.42854 0.19948 -0.03041 37 3PX 0.18212 -1.02521 -0.45008 -0.44466 -0.05347 38 3PY 0.75625 0.83235 1.44739 -0.46994 -1.04418 39 3PZ -0.34939 1.79462 0.92156 0.61684 0.02642 40 4XX -0.01764 0.01905 0.01433 0.01958 -0.01282 41 4YY 0.03099 -0.00220 -0.06734 0.00697 0.04124 42 4ZZ 0.02669 0.02779 0.07758 -0.04383 -0.05080 43 4XY 0.00419 -0.01395 -0.03262 0.01503 0.01309 44 4XZ -0.01087 -0.03023 -0.00254 -0.00997 -0.01756 45 4YZ -0.00301 0.06905 0.01788 0.03769 -0.00960 46 4 C 1S 0.01214 -0.00388 0.00471 -0.02382 -0.00064 47 2S 0.09859 0.18870 -0.06515 -0.13483 0.03517 48 2PX 0.03858 0.38164 -0.10609 -0.05310 -0.02027 49 2PY 0.05992 0.13847 0.06954 0.00826 0.04948 50 2PZ 0.00802 0.14501 -0.37195 0.01352 0.14196 51 3S -0.40285 -0.33966 -0.11172 0.88454 0.28562 52 3PX 0.07750 -1.40444 0.07307 -0.07777 -0.17820 53 3PY -0.02429 -1.14097 -0.67963 -0.32076 -0.06959 54 3PZ -0.00340 -0.13460 1.16547 0.06630 -0.26675 55 4XX 0.01074 -0.02642 0.02138 -0.03051 -0.00295 56 4YY -0.00009 -0.00015 -0.00548 0.01928 0.00524 57 4ZZ 0.00994 0.04936 -0.02751 -0.02328 0.00949 58 4XY 0.02729 0.03352 0.01693 -0.01356 -0.03129 59 4XZ 0.00181 -0.03000 0.03703 -0.03109 -0.03538 60 4YZ 0.04699 -0.00881 -0.03173 -0.04713 -0.01577 61 5 C 1S 0.01218 0.00394 -0.00493 -0.02375 -0.00061 62 2S 0.09575 -0.18950 0.06178 -0.13612 0.03317 63 2PX 0.03480 -0.38357 0.10850 -0.05523 -0.02313 64 2PY -0.05816 0.13721 0.06666 -0.01004 -0.05043 65 2PZ 0.01081 -0.14285 0.37598 0.01240 0.13759 66 3S -0.39016 0.33685 0.12499 0.89195 0.28506 67 3PX 0.09413 1.41793 -0.07657 -0.07750 -0.16461 68 3PY 0.00861 -1.13114 -0.66259 0.32265 0.06226 69 3PZ -0.01275 0.11656 -1.18114 0.07082 -0.25432 70 4XX 0.01115 0.02583 -0.02229 -0.02983 -0.00391 71 4YY 0.00050 0.00069 0.00635 0.01817 0.00537 72 4ZZ 0.00877 -0.04943 0.02700 -0.02274 0.00989 73 4XY -0.02622 0.03360 0.01778 0.01382 0.03183 74 4XZ 0.00161 0.03105 -0.03700 -0.03179 -0.03457 75 4YZ -0.04783 -0.00802 -0.03138 0.04740 0.01541 76 6 C 1S -0.01157 -0.00865 0.02181 0.01085 0.01264 77 2S 0.36174 -0.13201 -0.29823 -0.13089 -0.05246 78 2PX -0.05960 -0.21750 0.04001 0.02356 -0.04497 79 2PY 0.09059 -0.21282 -0.49487 -0.12389 -0.35796 80 2PZ 0.01837 0.24027 0.21263 -0.01286 -0.00508 81 3S -0.55999 -0.70778 0.42305 0.17727 -0.03667 82 3PX 0.19655 1.01986 0.43268 -0.44681 -0.05674 83 3PY -0.70693 0.86084 1.47871 0.47378 1.04009 84 3PZ -0.38669 -1.78039 -0.89177 0.61823 0.02427 85 4XX -0.01869 -0.01885 -0.01281 0.01915 -0.01234 86 4YY 0.03253 -0.00032 0.06593 0.00888 0.04001 87 4ZZ 0.02484 -0.02595 -0.07773 -0.04509 -0.05077 88 4XY -0.00492 -0.01435 -0.03368 -0.01539 -0.01324 89 4XZ -0.01053 0.03006 0.00179 -0.01018 -0.01740 90 4YZ 0.00401 0.06991 0.02000 -0.03642 0.01124 91 7 H 1S 0.08923 -0.10076 0.02083 0.29814 -0.18863 92 2S -0.73246 0.75264 -0.00638 -0.05674 1.16753 93 8 H 1S 0.08924 0.10060 -0.02476 0.29956 -0.18765 94 2S -0.73741 -0.75693 0.03365 -0.07045 1.16248 95 9 H 1S 0.01611 -0.05169 -0.30798 0.06728 0.33589 96 2S 0.56003 0.48968 1.33682 -0.40468 -0.94004 97 10 H 1S 0.01406 -0.25424 0.19573 -0.17506 0.03951 98 2S 0.08513 0.91584 -0.59693 -0.07601 0.07993 99 11 H 1S 0.01458 0.25518 -0.19753 -0.17274 0.04095 100 2S 0.07826 -0.91773 0.60230 -0.08280 0.07077 101 12 H 1S 0.02711 0.04918 0.30720 0.07001 0.33501 102 2S 0.52178 -0.48761 -1.34437 -0.41577 -0.93580 103 13 H 1S 0.21354 -0.14828 0.05852 -0.28063 -0.06050 104 2S -0.11801 0.43459 -0.73883 0.08857 -0.20525 105 14 H 1S 0.21332 0.14984 -0.06199 -0.27757 -0.06117 106 2S -0.11282 -0.43706 0.73462 0.08840 -0.21440 107 15 C 1S -0.02829 0.00021 0.00035 -0.01326 0.01325 108 2S -0.42729 0.00807 0.00189 -0.62850 -0.25440 109 2PX 0.05811 -0.00175 -0.00070 0.20767 0.01807 110 2PY 0.00028 0.00235 0.01769 0.00198 0.00116 111 2PZ 0.03434 0.00068 -0.00102 -0.08729 -0.18689 112 3S 1.09658 -0.01911 -0.00543 1.52149 0.75264 113 3PX 0.36229 0.00054 -0.00183 -0.24206 0.27877 114 3PY 0.00246 -0.03789 -0.07418 -0.00260 0.00018 115 3PZ -0.27059 0.00068 0.00366 -0.02080 0.18960 116 4XX 0.04682 -0.00033 -0.00020 0.00088 0.01012 117 4YY 0.01860 0.00051 -0.00024 -0.04978 0.01979 118 4ZZ -0.13094 0.00087 0.00109 -0.03046 -0.00538 119 4XY -0.00011 0.00023 0.00575 0.00007 -0.00039 120 4XZ 0.05692 -0.00039 -0.00043 -0.00016 0.03484 121 4YZ 0.00152 0.00583 0.00090 -0.00026 0.00072 122 16 C 1S 0.00587 0.00421 0.00727 0.01133 -0.00998 123 2S 0.33937 0.17803 -0.08875 -0.37521 0.24702 124 2PX -0.03805 -0.03162 -0.00954 -0.14428 0.04069 125 2PY -0.13004 -0.10093 0.13564 0.23381 -0.13020 126 2PZ 0.05458 -0.18054 0.30070 0.25885 -0.12370 127 3S -0.56440 -0.38859 -0.25716 0.94392 -0.46526 128 3PX -0.02233 -0.02697 0.38604 0.37224 -0.13113 129 3PY 0.28114 0.42722 -0.84706 -0.54581 0.34252 130 3PZ 0.05053 0.53932 -1.08243 -0.58682 0.36657 131 4XX 0.06428 0.00689 -0.02595 -0.04029 0.00790 132 4YY 0.00559 0.01667 -0.02746 -0.01100 0.00778 133 4ZZ 0.00583 0.00806 0.01362 0.00821 0.02096 134 4XY 0.04844 0.00126 -0.00368 -0.04988 0.05744 135 4XZ -0.05973 -0.00720 -0.00806 -0.06174 -0.01097 136 4YZ 0.00040 -0.00430 0.01758 0.03842 -0.04280 137 17 C 1S 0.00571 -0.00429 -0.00751 0.01112 -0.00965 138 2S 0.33191 -0.17962 0.08407 -0.37738 0.24556 139 2PX -0.03877 0.03302 0.00890 -0.14202 0.03929 140 2PY 0.12985 -0.10545 0.13835 -0.24082 0.12896 141 2PZ 0.05622 0.17804 -0.30323 0.25477 -0.11598 142 3S -0.53537 0.38987 0.26327 0.96022 -0.47471 143 3PX -0.02427 0.02198 -0.38102 0.36090 -0.12622 144 3PY -0.29526 0.43867 -0.86273 0.55255 -0.33041 145 3PZ 0.04868 -0.53271 1.07768 -0.56668 0.34075 146 4XX 0.06459 -0.00732 0.02540 -0.04142 0.00865 147 4YY 0.00512 -0.01621 0.02686 -0.00947 0.00535 148 4ZZ 0.00545 -0.00892 -0.01372 0.00770 0.02210 149 4XY -0.04708 0.00175 -0.00361 0.05044 -0.05719 150 4XZ -0.05990 0.00886 0.00863 -0.06131 -0.01202 151 4YZ -0.00087 -0.00364 0.01840 -0.03950 0.04201 152 18 H 1S -0.37208 0.00095 0.00403 0.02484 0.17689 153 2S 0.27340 0.00250 -0.00493 -0.32588 -0.43506 154 19 H 1S -0.02797 -0.03167 0.17850 0.24264 -0.19271 155 2S 0.31375 0.61100 -0.99564 -1.04486 0.64365 156 20 H 1S -0.02855 0.02912 -0.18062 0.24653 -0.18863 157 2S 0.31405 -0.60918 0.99950 -1.04285 0.62451 158 21 H 1S 0.22247 -0.00277 -0.00096 0.20060 0.15045 159 2S -0.42522 0.00844 0.00252 -0.69629 -0.11897 160 22 O 1S 0.01416 -0.00084 0.00375 -0.00553 0.01066 161 2S -0.18646 0.00019 -0.00896 -0.20024 -0.05669 162 2PX 0.14838 0.07050 -0.02788 -0.04918 0.05968 163 2PY -0.19824 0.02220 -0.00048 -0.13679 -0.21777 164 2PZ -0.17509 0.08128 -0.03458 -0.15172 0.00272 165 3S -0.01234 0.01219 -0.22115 0.27712 -0.15871 166 3PX -0.19720 -0.06593 -0.08534 0.14225 -0.14254 167 3PY 0.45932 -0.06096 0.07240 0.10309 0.41458 168 3PZ 0.13523 -0.01943 0.02024 0.13625 -0.05911 169 4XX -0.06119 -0.00773 -0.00764 -0.06996 -0.00652 170 4YY -0.09760 0.00173 -0.01422 -0.04535 -0.04272 171 4ZZ -0.01391 0.00496 0.01507 -0.09087 -0.01016 172 4XY -0.04918 -0.00884 0.02243 -0.03147 -0.00770 173 4XZ -0.02069 0.00706 0.00631 0.02677 -0.00619 174 4YZ -0.00940 -0.00928 -0.00279 0.02470 -0.01533 175 23 O 1S 0.01418 0.00068 -0.00386 -0.00570 0.01075 176 2S -0.18496 0.00406 0.01160 -0.20064 -0.05843 177 2PX 0.14674 -0.07233 0.02600 -0.05177 0.05834 178 2PY 0.20176 0.01952 -0.00287 0.13861 0.22061 179 2PZ -0.17200 -0.07743 0.03926 -0.14923 0.00667 180 3S -0.01195 -0.01300 0.21786 0.28414 -0.15972 181 3PX -0.19238 0.06838 0.08526 0.14868 -0.14166 182 3PY -0.46170 -0.05307 0.07834 -0.10254 -0.41959 183 3PZ 0.12756 0.01593 -0.02371 0.13306 -0.06739 184 4XX -0.06133 0.00929 0.00785 -0.07070 -0.00701 185 4YY -0.09634 -0.00011 0.01613 -0.04465 -0.04348 186 4ZZ -0.01355 -0.00403 -0.01482 -0.09137 -0.01048 187 4XY 0.05014 -0.00986 0.02180 0.03087 0.00774 188 4XZ -0.02059 -0.00744 -0.00544 0.02691 -0.00609 189 4YZ 0.00755 -0.00899 -0.00229 -0.02377 0.01481 101 102 103 104 105 V V V V V Eigenvalues -- 0.93648 0.94486 0.95485 0.96346 0.98277 1 1 C 1S -0.00497 -0.00176 0.00241 -0.00019 0.01536 2 2S 0.33773 -0.20405 -0.01629 -0.38480 0.53036 3 2PX 0.05945 0.19546 -0.01116 -0.05756 0.03968 4 2PY 0.18894 -0.06966 0.12465 -0.24522 -0.22001 5 2PZ 0.08765 -0.19948 -0.05304 0.06627 0.16148 6 3S -0.76367 0.39528 0.02287 0.99948 -2.20532 7 3PX -0.11209 -0.30473 -0.06304 0.50396 0.36002 8 3PY -0.31985 0.01798 -0.58256 2.15842 1.87220 9 3PZ -0.13377 0.30928 0.36002 -1.14395 -1.19118 10 4XX 0.02798 -0.00549 0.00050 -0.01628 0.02595 11 4YY 0.03870 -0.02892 0.01593 -0.04005 -0.01767 12 4ZZ -0.02430 0.00862 -0.00410 0.00627 0.06868 13 4XY 0.01713 0.00098 0.00525 -0.00336 -0.02532 14 4XZ 0.01257 -0.00447 0.01641 -0.02074 -0.03950 15 4YZ -0.05355 0.03663 0.00536 -0.01287 0.02297 16 2 C 1S -0.00484 -0.00178 -0.00247 0.00023 -0.01568 17 2S 0.33534 -0.21478 0.01201 0.38396 -0.53382 18 2PX 0.06209 0.19167 0.00812 0.06723 -0.03847 19 2PY -0.18338 0.07737 0.12493 -0.24242 -0.21602 20 2PZ 0.08436 -0.19681 0.05374 -0.07636 -0.16321 21 3S -0.76748 0.41649 -0.01563 -0.99598 2.22690 22 3PX -0.11705 -0.29547 0.07194 -0.53583 -0.37742 23 3PY 0.28450 -0.06523 -0.57518 2.13509 1.83797 24 3PZ -0.12912 0.29426 -0.37030 1.18912 1.21358 25 4XX 0.02814 -0.00588 -0.00059 0.01617 -0.02570 26 4YY 0.03617 -0.02873 -0.01678 0.04029 0.01695 27 4ZZ -0.02266 0.00725 0.00438 -0.00647 -0.06909 28 4XY -0.01721 -0.00097 0.00646 -0.00344 -0.02717 29 4XZ 0.01126 -0.00421 -0.01673 0.02043 0.03923 30 4YZ 0.05479 -0.03672 0.00431 -0.01240 0.02588 31 3 C 1S 0.00056 -0.00658 -0.00062 0.01375 -0.01732 32 2S 0.26155 -0.40514 -0.05009 -0.22095 -0.38267 33 2PX -0.03881 -0.03083 -0.00105 0.03168 -0.01005 34 2PY -0.30960 0.26196 0.02316 0.22862 0.08782 35 2PZ -0.10713 -0.02443 0.09453 -0.27448 0.08210 36 3S -0.56362 1.14232 -0.06398 1.80829 1.93307 37 3PX 0.10155 0.20014 -0.00670 -0.39111 0.09984 38 3PY 0.38057 -0.50060 -0.09327 -0.53769 -0.22153 39 3PZ 0.15552 -0.07395 -0.58455 2.06108 0.25808 40 4XX 0.00991 -0.02186 0.01693 -0.06614 -0.00382 41 4YY -0.04913 -0.00911 -0.01549 0.01527 -0.08528 42 4ZZ 0.08472 -0.02601 -0.00992 0.06381 0.04217 43 4XY -0.02568 -0.00600 0.03291 -0.03995 -0.03767 44 4XZ -0.00266 0.03063 -0.02030 -0.03637 0.00936 45 4YZ -0.00596 0.00989 0.00473 -0.02442 -0.03314 46 4 C 1S 0.00626 0.00779 -0.02771 -0.00823 -0.00513 47 2S -0.25762 -0.44031 0.72705 0.09348 -0.09927 48 2PX -0.12964 -0.31596 0.23533 -0.00692 -0.00888 49 2PY -0.01829 0.15363 -0.25100 0.03137 -0.08267 50 2PZ -0.16402 0.17438 -0.24707 -0.02635 0.08017 51 3S 0.37904 0.80547 -1.73858 0.36596 0.37758 52 3PX 0.24837 0.54807 -0.17853 -0.54038 0.17271 53 3PY 0.01896 -0.04319 0.64244 -0.42991 0.64267 54 3PZ 0.30114 -0.23635 0.64041 -0.31453 -0.56867 55 4XX 0.01723 -0.01371 0.00600 0.10312 0.03582 56 4YY -0.04425 -0.08088 0.05095 0.00358 0.00349 57 4ZZ -0.00726 0.02477 0.01008 -0.09235 -0.05256 58 4XY 0.02122 -0.00722 0.01810 -0.01045 -0.00307 59 4XZ 0.03811 0.04878 -0.06054 -0.01199 0.02851 60 4YZ 0.01094 0.04373 -0.01065 -0.02609 -0.00982 61 5 C 1S 0.00657 0.00743 0.02761 0.00817 0.00537 62 2S -0.26776 -0.43538 -0.72711 -0.10885 0.10578 63 2PX -0.13478 -0.31495 -0.23159 -0.00239 0.01419 64 2PY 0.01596 -0.15982 -0.25723 0.02806 -0.08052 65 2PZ -0.16213 0.17158 0.24807 0.02449 -0.08314 66 3S 0.41028 0.81660 1.74195 -0.33646 -0.40116 67 3PX 0.25108 0.53588 0.16754 0.56357 -0.18198 68 3PY -0.00873 0.06037 0.65375 -0.42548 0.62864 69 3PZ 0.29507 -0.23760 -0.64002 0.31807 0.57867 70 4XX 0.01851 -0.01216 -0.00697 -0.10304 -0.03527 71 4YY -0.04501 -0.07944 -0.05046 -0.00510 -0.00255 72 4ZZ -0.00862 0.02257 -0.00976 0.09121 0.05223 73 4XY -0.02065 0.00729 0.01841 -0.01266 -0.00273 74 4XZ 0.03872 0.04792 0.06050 0.01357 -0.02898 75 4YZ -0.01097 -0.04446 -0.01016 -0.02900 -0.01153 76 6 C 1S 0.00086 -0.00580 0.00069 -0.01388 0.01709 77 2S 0.25991 -0.40638 0.04637 0.21332 0.38667 78 2PX -0.04015 -0.02640 0.00146 -0.03296 0.00824 79 2PY 0.31006 -0.26873 0.02009 0.22209 0.09031 80 2PZ -0.10603 -0.03533 -0.09339 0.27634 -0.08027 81 3S -0.55892 1.16402 0.06930 -1.78489 -1.94602 82 3PX 0.10007 0.18372 0.00762 0.39191 -0.09115 83 3PY -0.37592 0.52833 -0.09169 -0.50042 -0.22764 84 3PZ 0.17251 -0.02378 0.58417 -2.06977 -0.27682 85 4XX 0.00886 -0.02266 -0.01707 0.06607 0.00368 86 4YY -0.04880 -0.00772 0.01628 -0.01600 0.08604 87 4ZZ 0.08557 -0.02530 0.00858 -0.06384 -0.04272 88 4XY 0.02726 0.00534 0.03155 -0.03844 -0.03856 89 4XZ -0.00224 0.02977 0.02083 0.03644 -0.00970 90 4YZ 0.00435 -0.00945 0.00459 -0.02357 -0.03044 91 7 H 1S -0.25088 0.12912 -0.04076 0.12972 0.19467 92 2S 0.59481 -0.46319 0.03595 -0.36632 0.26512 93 8 H 1S -0.24855 0.12945 0.04507 -0.12864 -0.20072 94 2S 0.57953 -0.47221 -0.03997 0.35199 -0.26450 95 9 H 1S -0.34706 0.06789 0.01897 0.05522 -0.13733 96 2S 0.73915 -0.62212 -0.10268 -0.57978 -0.12620 97 10 H 1S 0.13248 0.23787 -0.51312 0.13749 0.07504 98 2S -0.42829 -0.65841 0.93174 -0.10413 -0.08266 99 11 H 1S 0.14127 0.23633 0.51286 -0.13482 -0.07606 100 2S -0.44697 -0.65579 -0.92708 0.08074 0.09084 101 12 H 1S -0.34614 0.06941 -0.01466 -0.05789 0.13911 102 2S 0.73680 -0.64296 0.09033 0.57584 0.13149 103 13 H 1S 0.08914 0.39075 0.43429 0.40223 0.16750 104 2S 0.06690 -0.70120 -1.21410 -0.21904 0.00889 105 14 H 1S 0.08799 0.39878 -0.43424 -0.39454 -0.16835 106 2S 0.07726 -0.70567 1.20716 0.21150 -0.00176 107 15 C 1S 0.00415 -0.00495 0.00003 -0.00018 -0.00003 108 2S -0.70767 -0.34988 0.00449 -0.00680 -0.00267 109 2PX 0.22894 0.22012 -0.00205 0.00417 0.00028 110 2PY 0.00417 0.00097 0.02874 -0.09085 0.04182 111 2PZ -0.26818 0.04614 0.00185 -0.00099 -0.00157 112 3S 1.87640 0.91667 -0.01202 0.01725 0.00529 113 3PX -0.31477 -0.66515 0.00215 -0.00901 0.00156 114 3PY -0.00745 -0.00053 -0.06892 0.14666 -0.09531 115 3PZ 0.45429 -0.27459 -0.00296 -0.00170 0.00240 116 4XX -0.02802 -0.05007 0.00024 -0.00090 0.00000 117 4YY -0.07709 -0.03949 0.00058 -0.00169 0.00000 118 4ZZ 0.05118 0.04377 -0.00032 0.00141 -0.00061 119 4XY 0.00046 0.00002 0.00607 -0.01844 -0.06200 120 4XZ 0.00172 0.00098 -0.00018 0.00009 0.00062 121 4YZ -0.00155 -0.00151 -0.01384 0.07463 -0.07115 122 16 C 1S -0.00196 -0.00615 0.00929 -0.01340 -0.00999 123 2S -0.12328 0.01980 -0.02591 -0.00449 -0.59668 124 2PX -0.06943 -0.06616 0.01796 -0.09169 0.00142 125 2PY -0.01688 -0.06107 0.08731 0.02819 -0.03106 126 2PZ 0.04135 -0.09876 0.18363 -0.04890 0.16985 127 3S 0.22933 -0.32451 -0.35116 0.09462 1.54132 128 3PX 0.14202 0.17231 0.04335 0.68226 0.02535 129 3PY 0.00990 0.26289 -0.63124 -0.10420 0.15786 130 3PZ -0.05656 0.16352 -0.81603 0.07762 -0.98501 131 4XX 0.00274 -0.01522 -0.00457 0.00778 -0.02757 132 4YY -0.02292 -0.00800 -0.01268 -0.00566 -0.01047 133 4ZZ 0.01597 0.00980 0.00285 -0.01545 -0.04901 134 4XY -0.00141 -0.03723 -0.00930 0.00370 0.00222 135 4XZ -0.02195 0.00203 -0.00116 -0.01770 0.06383 136 4YZ 0.03349 -0.07564 0.00622 -0.01625 -0.00704 137 17 C 1S -0.00240 -0.00630 -0.00953 0.01368 0.01012 138 2S -0.13025 0.02525 0.02606 0.00547 0.60493 139 2PX -0.07070 -0.06857 -0.01677 0.08662 0.00174 140 2PY 0.01517 0.06110 0.09131 0.02850 -0.02694 141 2PZ 0.04187 -0.10282 -0.18395 0.04987 -0.16735 142 3S 0.26788 -0.34710 0.34910 -0.10204 -1.54892 143 3PX 0.14542 0.19054 -0.03898 -0.67552 -0.03236 144 3PY -0.02503 -0.25360 -0.64712 -0.11043 0.14194 145 3PZ -0.05019 0.16883 0.81065 -0.08267 0.98474 146 4XX 0.00242 -0.01517 0.00442 -0.00725 0.02838 147 4YY -0.02195 -0.00951 0.01234 0.00581 0.01106 148 4ZZ 0.01495 0.01151 -0.00278 0.01535 0.04914 149 4XY 0.00207 0.03699 -0.00919 0.00367 0.00296 150 4XZ -0.02186 0.00175 0.00132 0.01794 -0.06440 151 4YZ -0.03427 0.07588 0.00713 -0.01525 -0.00821 152 18 H 1S 0.44056 0.19430 -0.00246 0.00336 0.00245 153 2S -1.17977 -0.22994 0.00693 -0.00566 -0.00601 154 19 H 1S 0.07338 -0.14668 0.09233 -0.17864 -0.09656 155 2S -0.19564 0.47182 -0.77332 0.05383 -0.68872 156 20 H 1S 0.07434 -0.15319 -0.09416 0.17743 0.09696 157 2S -0.19464 0.48078 0.77899 -0.05083 0.68933 158 21 H 1S 0.16072 -0.03686 -0.00152 0.00047 0.00139 159 2S -0.66157 -0.61022 0.00470 -0.00968 -0.00107 160 22 O 1S -0.00123 -0.00192 0.00316 0.00059 0.00776 161 2S -0.06948 -0.02096 -0.01938 0.22934 0.01079 162 2PX 0.06878 -0.04353 0.00278 -0.09570 0.24752 163 2PY -0.10013 0.02485 -0.04367 0.23594 -0.06986 164 2PZ 0.05642 -0.01280 -0.01686 -0.15662 0.17819 165 3S 0.03511 0.09829 -0.09888 -0.56044 -0.06987 166 3PX -0.03781 0.17143 -0.09866 0.12340 -0.41877 167 3PY 0.17674 -0.00825 0.11712 -0.30246 0.12876 168 3PZ -0.10897 0.00248 -0.02017 0.25443 -0.28176 169 4XX -0.03323 0.02779 -0.00504 0.06377 0.04648 170 4YY -0.00120 -0.01127 -0.00419 0.03718 0.03327 171 4ZZ -0.05023 -0.03032 -0.00774 0.10522 -0.05881 172 4XY -0.02826 0.00433 0.01143 -0.00922 -0.01685 173 4XZ 0.01228 0.01124 0.00117 0.00492 -0.01352 174 4YZ 0.03106 0.02547 -0.00372 -0.00060 0.01538 175 23 O 1S -0.00129 -0.00194 -0.00315 -0.00064 -0.00769 176 2S -0.06550 -0.01741 0.02013 -0.22975 -0.00995 177 2PX 0.06684 -0.04526 -0.00414 0.09445 -0.24463 178 2PY 0.09607 -0.02959 -0.04550 0.23403 -0.06968 179 2PZ 0.05754 -0.01735 0.01591 0.15844 -0.18192 180 3S 0.03046 0.08884 0.09850 0.56327 0.06737 181 3PX -0.03256 0.17306 0.09899 -0.11816 0.41386 182 3PY -0.16845 0.01445 0.11948 -0.29902 0.12777 183 3PZ -0.11148 0.01058 0.02230 -0.25630 0.28811 184 4XX -0.03238 0.02866 0.00533 -0.06308 -0.04580 185 4YY 0.00069 -0.01023 0.00470 -0.03789 -0.03417 186 4ZZ -0.04929 -0.02915 0.00799 -0.10567 0.05963 187 4XY 0.02810 -0.00387 0.01112 -0.00936 -0.01687 188 4XZ 0.01250 0.01170 -0.00090 -0.00528 0.01294 189 4YZ -0.03014 -0.02492 -0.00349 -0.00052 0.01353 106 107 108 109 110 V V V V V Eigenvalues -- 1.02940 1.06021 1.07723 1.12122 1.13405 1 1 C 1S 0.00107 -0.01515 0.00780 0.00904 -0.00541 2 2S 0.31640 -0.33003 0.37671 0.13357 -0.01335 3 2PX 0.07625 0.22095 -0.12581 0.05826 -0.01777 4 2PY 0.00008 -0.16256 -0.05834 -0.08683 0.01698 5 2PZ -0.04041 -0.01197 0.07629 -0.09860 0.00548 6 3S -1.55973 1.03239 -1.66347 -0.17676 0.02119 7 3PX -0.35056 -0.54837 0.13128 -0.06950 0.54096 8 3PY -0.39076 0.89856 0.85404 0.14482 -0.17055 9 3PZ 0.54671 0.42258 -0.19816 0.28290 -0.94891 10 4XX 0.03443 0.02306 -0.00245 -0.02885 0.03917 11 4YY 0.00744 0.00778 -0.00488 0.03212 -0.00268 12 4ZZ -0.01636 -0.07221 0.03324 0.00829 -0.03228 13 4XY -0.01388 0.07667 -0.00337 0.00422 -0.03126 14 4XZ -0.02177 -0.00369 -0.03074 0.00118 -0.04686 15 4YZ 0.02042 -0.00199 0.00746 0.00114 0.03838 16 2 C 1S -0.00141 -0.01509 -0.00661 0.00880 0.00437 17 2S -0.32443 -0.33446 -0.34858 0.13201 -0.02323 18 2PX -0.07102 0.22599 0.11518 0.05896 0.01913 19 2PY 0.00222 0.16396 -0.06513 0.08935 0.01814 20 2PZ 0.04168 -0.01395 -0.07766 -0.10017 0.00019 21 3S 1.58342 1.05092 1.58484 -0.13260 0.07186 22 3PX 0.34098 -0.54304 -0.11395 -0.05825 -0.52661 23 3PY -0.40131 -0.88455 0.89831 -0.12492 -0.19309 24 3PZ -0.54368 0.41612 0.19972 0.26630 0.90105 25 4XX -0.03399 0.02524 -0.00022 -0.02884 -0.03659 26 4YY -0.00789 0.00682 0.00582 0.03218 -0.00416 27 4ZZ 0.01535 -0.07302 -0.02775 0.00843 0.03211 28 4XY -0.01702 -0.07587 -0.00153 -0.00433 -0.03092 29 4XZ 0.02176 -0.00453 0.03178 0.00037 0.04697 30 4YZ 0.02034 0.00256 0.00695 -0.00066 0.04097 31 3 C 1S 0.00538 -0.00712 0.01036 0.01619 -0.00168 32 2S 0.25990 -0.45588 -0.15329 0.11635 0.44636 33 2PX -0.01644 0.05902 0.18795 0.05577 -0.08959 34 2PY -0.03277 0.00975 0.01249 0.11774 0.20345 35 2PZ 0.20476 0.08347 0.06818 -0.03655 0.03829 36 3S -1.16938 0.86019 0.14815 -0.40029 -0.08289 37 3PX 0.42131 0.27641 -0.19146 -0.35560 0.48260 38 3PY -0.19742 0.71492 -0.47665 -0.10148 -0.16154 39 3PZ -1.08715 -0.58460 0.01301 0.30515 0.12553 40 4XX 0.01840 -0.11474 0.05511 -0.04050 -0.05999 41 4YY 0.00806 0.06273 -0.05944 0.02549 0.06233 42 4ZZ -0.00982 -0.00168 0.00021 0.02860 0.03837 43 4XY -0.02161 0.03022 -0.01514 -0.01185 -0.05178 44 4XZ -0.01662 0.03445 0.00922 -0.02541 -0.08357 45 4YZ -0.01703 -0.03248 -0.01008 -0.01180 -0.04139 46 4 C 1S 0.00348 -0.00059 -0.00361 -0.01568 0.03021 47 2S 0.06305 0.18718 -0.05826 -0.26946 0.38016 48 2PX 0.07032 0.10084 -0.02427 -0.16415 0.19330 49 2PY -0.07250 -0.00168 -0.01825 0.06828 0.01449 50 2PZ 0.05614 -0.18326 0.05883 -0.11862 0.04573 51 3S -0.25204 -0.96450 0.52792 1.06501 -1.39166 52 3PX -0.09597 0.27310 0.02084 0.27394 -1.05416 53 3PY 0.58456 0.05184 0.31070 -0.34400 -0.00030 54 3PZ -0.14350 0.14432 -0.09209 0.41655 -0.36516 55 4XX 0.00925 0.04000 -0.00319 0.02169 0.10312 56 4YY 0.00886 0.03326 0.00194 -0.01530 0.01062 57 4ZZ -0.00234 -0.05661 0.00295 -0.05122 -0.05683 58 4XY 0.00773 -0.03244 0.00824 0.06870 0.01440 59 4XZ 0.00708 -0.04169 0.00187 -0.00442 0.01922 60 4YZ 0.00517 0.10215 -0.01417 0.04704 -0.00901 61 5 C 1S -0.00334 -0.00030 0.00417 -0.01489 -0.03063 62 2S -0.05257 0.18895 0.05850 -0.26053 -0.38169 63 2PX -0.06554 0.10320 0.01971 -0.15730 -0.19932 64 2PY -0.07054 0.00599 -0.01590 -0.06884 0.01095 65 2PZ -0.06225 -0.18333 -0.05199 -0.12083 -0.03893 66 3S 0.21388 -0.98969 -0.51468 1.01159 1.44135 67 3PX 0.09371 0.27304 -0.03340 0.24016 1.04231 68 3PY 0.57788 -0.05792 0.30049 0.37217 0.01743 69 3PZ 0.15553 0.13471 0.09180 0.41273 0.36712 70 4XX -0.00810 0.04018 0.00152 0.02544 -0.10288 71 4YY -0.00739 0.03626 -0.00232 -0.01544 -0.01087 72 4ZZ 0.00126 -0.05986 -0.00002 -0.05383 0.05687 73 4XY 0.00864 0.03323 0.00664 -0.06732 0.01031 74 4XZ -0.00801 -0.03956 0.00188 -0.00443 -0.02083 75 4YZ 0.00288 -0.10159 -0.00896 -0.04691 -0.00865 76 6 C 1S -0.00563 -0.00821 -0.01052 0.01628 0.00365 77 2S -0.26753 -0.44976 0.16611 0.12526 -0.40506 78 2PX 0.01620 0.04752 -0.19278 0.05397 0.08872 79 2PY -0.02793 -0.01211 0.01201 -0.11505 0.20037 80 2PZ -0.20388 0.08405 -0.07317 -0.04038 -0.03321 81 3S 1.18694 0.86633 -0.14302 -0.41366 -0.06914 82 3PX -0.40970 0.30495 0.18604 -0.34444 -0.48847 83 3PY -0.23660 -0.71596 -0.44071 0.05694 -0.12683 84 3PZ 1.07055 -0.61331 0.00810 0.32575 -0.13236 85 4XX -0.02059 -0.11691 -0.04970 -0.04384 0.06385 86 4YY -0.00654 0.06311 0.05562 0.02959 -0.06034 87 4ZZ 0.01000 -0.00078 0.00008 0.02887 -0.03947 88 4XY -0.02237 -0.03196 -0.01210 0.01210 -0.05478 89 4XZ 0.01734 0.03271 -0.01086 -0.02638 0.08147 90 4YZ -0.01593 0.03435 -0.01017 0.01308 -0.04092 91 7 H 1S 0.05743 -0.35219 0.00359 0.02742 0.35476 92 2S 0.01812 -0.49895 0.14918 -0.21709 0.29713 93 8 H 1S -0.06739 -0.34559 0.01300 0.03389 -0.34742 94 2S -0.02718 -0.50430 -0.12231 -0.21336 -0.29723 95 9 H 1S 0.00152 0.32532 -0.12689 0.16701 0.03035 96 2S 0.16745 -0.16967 -0.09392 -0.14329 -0.09030 97 10 H 1S 0.02460 -0.14209 -0.01422 -0.10735 0.34118 98 2S 0.25454 0.08259 0.02504 -0.42045 0.51542 99 11 H 1S -0.02806 -0.13838 0.02339 -0.09916 -0.34063 100 2S -0.24690 0.08465 -0.02629 -0.41076 -0.51580 101 12 H 1S 0.00377 0.32861 0.10822 0.17960 -0.02675 102 2S -0.16722 -0.16761 0.09722 -0.13283 0.09589 103 13 H 1S -0.00589 -0.11713 0.01682 -0.02699 0.04515 104 2S -0.07083 0.38623 0.05544 0.02791 -0.30463 105 14 H 1S 0.00211 -0.11756 -0.00810 -0.02399 -0.04746 106 2S 0.08572 0.38541 -0.06460 0.02404 0.29385 107 15 C 1S -0.00015 -0.00938 0.00056 0.01629 -0.00048 108 2S -0.00532 -0.29160 0.01321 0.30918 -0.00822 109 2PX 0.00594 0.30922 -0.00998 -0.09093 0.00516 110 2PY -0.22698 0.00555 0.02522 -0.00173 0.06290 111 2PZ -0.00389 -0.11242 0.00224 0.02934 0.00168 112 3S 0.01717 1.02758 -0.04380 -0.32705 0.03442 113 3PX -0.00953 -0.36299 0.01124 0.38947 -0.00452 114 3PY 0.96058 -0.01123 0.22050 0.00553 -0.08378 115 3PZ 0.00986 0.21606 -0.00468 0.25546 -0.00222 116 4XX -0.00106 -0.08064 0.00108 0.15398 -0.00007 117 4YY -0.00035 0.01282 -0.00038 0.00450 0.00176 118 4ZZ 0.00041 0.01185 0.00147 -0.04190 -0.00203 119 4XY -0.02832 0.00351 0.14413 0.00222 0.00688 120 4XZ 0.00088 0.06670 -0.00101 -0.15666 -0.00032 121 4YZ 0.01481 0.00236 0.07571 0.00006 -0.03624 122 16 C 1S 0.00092 0.02150 -0.00592 -0.01440 -0.00736 123 2S -0.29612 0.12448 -0.52072 -0.22001 0.38152 124 2PX -0.10084 -0.07430 -0.09755 -0.10333 0.20748 125 2PY -0.08982 0.14699 -0.02698 -0.04038 0.22230 126 2PZ 0.04247 0.15742 -0.11267 -0.06019 -0.07693 127 3S 2.33255 0.00854 1.81233 -0.16587 -1.18406 128 3PX -0.62137 -0.02487 -0.06855 0.53270 -0.91358 129 3PY 1.42442 -0.27912 0.85004 0.34733 -0.92063 130 3PZ 0.76291 -0.28742 0.75236 0.01232 1.05634 131 4XX 0.00297 0.04092 -0.06420 -0.02327 -0.02804 132 4YY 0.01676 0.03538 -0.00066 -0.02239 0.00685 133 4ZZ 0.03520 -0.04619 0.02899 -0.02340 0.03448 134 4XY -0.00927 0.04027 -0.01783 -0.00811 0.00898 135 4XZ -0.08423 0.03056 0.00706 -0.00458 -0.02291 136 4YZ 0.04156 0.01588 -0.00461 0.10896 0.06146 137 17 C 1S -0.00028 0.02180 0.00495 -0.01402 0.00645 138 2S 0.29786 0.14614 0.51376 -0.19847 -0.39096 139 2PX 0.09887 -0.07014 0.10297 -0.09805 -0.21673 140 2PY -0.09385 -0.14557 -0.01864 0.03330 0.21580 141 2PZ -0.03687 0.16024 0.10535 -0.06355 0.08408 142 3S -2.32293 -0.03772 -1.81060 -0.25918 1.20275 143 3PX 0.61025 -0.03846 0.05397 0.52163 0.95273 144 3PY 1.45392 0.28942 0.84174 -0.28950 -0.88501 145 3PZ -0.75557 -0.30250 -0.72450 0.03053 -1.08177 146 4XX -0.00207 0.04483 0.06283 -0.02336 0.02291 147 4YY -0.01707 0.03555 -0.00195 -0.01950 -0.00772 148 4ZZ -0.03483 -0.04723 -0.02569 -0.02519 -0.03278 149 4XY -0.01112 -0.04142 -0.01337 0.00731 0.00344 150 4XZ 0.08400 0.02741 -0.00921 -0.00388 0.02276 151 4YZ 0.04235 -0.01543 -0.00271 -0.11087 0.05897 152 18 H 1S 0.00381 0.20313 -0.00327 -0.21331 -0.00346 153 2S -0.01049 -0.63831 0.01877 0.23301 -0.00122 154 19 H 1S 0.40450 0.11669 0.21512 0.01869 0.32250 155 2S 0.06048 -0.33429 0.07087 -0.00998 0.11794 156 20 H 1S -0.39976 0.11198 -0.21757 0.02458 -0.32504 157 2S -0.07897 -0.32920 -0.05374 -0.00530 -0.13920 158 21 H 1S 0.00284 0.15843 -0.00389 0.02581 0.00044 159 2S -0.00853 -0.52251 0.01990 0.29341 -0.01292 160 22 O 1S -0.00030 0.00300 0.00827 -0.01483 -0.01299 161 2S 0.42164 0.10720 0.06965 -0.29846 -0.17224 162 2PX -0.15471 0.13043 -0.30319 -0.04926 0.05467 163 2PY 0.27188 -0.03003 -0.24147 -0.14372 -0.18300 164 2PZ 0.22549 0.05889 -0.30805 0.44653 0.00621 165 3S -0.55288 -0.16724 0.02899 0.85522 0.87848 166 3PX 0.57104 -0.08868 0.56302 0.17872 0.13450 167 3PY -0.55335 -0.01437 0.32440 0.20779 0.28022 168 3PZ -0.49197 -0.04228 0.37707 -0.86171 -0.06743 169 4XX 0.15397 0.03822 -0.06534 -0.15951 -0.05350 170 4YY 0.08021 -0.01208 0.08941 -0.00145 -0.05241 171 4ZZ 0.15703 0.06140 0.05777 -0.10275 -0.06483 172 4XY 0.02864 0.02382 -0.02147 -0.05434 0.00829 173 4XZ -0.04729 -0.03092 -0.09377 0.02011 -0.02989 174 4YZ -0.00258 0.00524 0.00577 -0.05476 0.02583 175 23 O 1S 0.00038 0.00278 -0.00844 -0.01523 0.01310 176 2S -0.41891 0.11797 -0.07560 -0.30490 0.17113 177 2PX 0.15636 0.14384 0.29718 -0.04644 -0.05362 178 2PY 0.27809 0.01003 -0.24209 0.13988 -0.18308 179 2PZ -0.22200 0.08273 0.29205 0.44735 0.01212 180 3S 0.54771 -0.19362 -0.01884 0.87690 -0.87582 181 3PX -0.56938 -0.10642 -0.56251 0.17565 -0.12741 182 3PY -0.56536 0.04510 0.31982 -0.20073 0.27798 183 3PZ 0.48615 -0.07582 -0.35438 -0.86063 0.03440 184 4XX -0.15314 0.04711 0.06305 -0.16202 0.05436 185 4YY -0.08017 -0.01341 -0.08818 -0.00461 0.04946 186 4ZZ -0.15583 0.06294 -0.06187 -0.10355 0.06674 187 4XY 0.02672 -0.02500 -0.02016 0.05206 0.00806 188 4XZ 0.04697 -0.02767 0.09506 0.02081 0.02935 189 4YZ -0.00122 -0.00677 0.00519 0.05556 0.03005 111 112 113 114 115 V V V V V Eigenvalues -- 1.14130 1.19081 1.21700 1.22006 1.23909 1 1 C 1S 0.02536 -0.01495 0.00891 0.01764 0.00838 2 2S 0.69581 -0.55797 0.08358 0.48523 0.03441 3 2PX -0.01401 0.08935 -0.03646 0.08356 0.07671 4 2PY -0.02571 -0.04670 0.05740 -0.06748 -0.00091 5 2PZ -0.12467 0.06067 0.02389 -0.12764 -0.05366 6 3S -1.70028 1.94270 -0.74786 -0.39171 -0.60978 7 3PX -0.19917 0.05445 0.15806 -0.05055 -0.11179 8 3PY -0.06534 0.42203 -0.33491 -0.61277 -0.24914 9 3PZ 0.86956 -0.61768 -0.11204 0.68804 0.35122 10 4XX -0.06608 0.00455 -0.01200 -0.05553 -0.01543 11 4YY 0.10541 -0.08347 0.01163 0.01413 0.02572 12 4ZZ 0.04545 0.03886 0.01922 0.09301 0.00962 13 4XY 0.07063 -0.00371 -0.00669 -0.01231 -0.17892 14 4XZ 0.00899 0.07832 0.06371 0.01235 -0.03744 15 4YZ 0.07205 -0.04797 0.04193 -0.02748 -0.02668 16 2 C 1S 0.02572 -0.01495 0.01589 -0.01315 0.00672 17 2S 0.70093 -0.55283 0.28495 -0.42637 -0.00339 18 2PX -0.01590 0.08807 -0.00584 -0.08939 0.08161 19 2PY 0.02807 0.04781 -0.02737 -0.08620 0.00279 20 2PZ -0.12199 0.05940 -0.02618 0.12807 -0.05443 21 3S -1.74370 1.95461 -0.90244 0.11435 -0.47384 22 3PX -0.22354 0.06994 0.15355 0.12179 -0.14720 23 3PY 0.01757 -0.39184 0.54722 -0.43624 0.24079 24 3PZ 0.90858 -0.63152 0.12953 -0.71235 0.37609 25 4XX -0.06632 0.00448 -0.03291 0.04709 -0.01766 26 4YY 0.10582 -0.08439 0.01782 -0.00969 0.02704 27 4ZZ 0.04504 0.04046 0.05530 -0.07839 0.00632 28 4XY -0.07401 0.00431 0.00970 -0.00813 0.17884 29 4XZ 0.01033 0.07609 0.06229 0.01536 -0.03364 30 4YZ -0.06961 0.04677 -0.03068 -0.03934 0.02957 31 3 C 1S -0.02465 0.00678 0.00472 0.01929 -0.01810 32 2S -0.72440 0.31506 -0.20206 0.06582 -0.32323 33 2PX 0.03933 -0.03763 0.18753 -0.00674 0.08818 34 2PY -0.00316 0.07863 0.17584 -0.33921 0.04165 35 2PZ -0.00413 0.13110 0.01625 -0.04923 -0.00781 36 3S 2.73800 -1.26515 0.88902 -1.37536 0.46402 37 3PX 0.12320 0.42946 -0.42225 0.43175 -0.84879 38 3PY 0.62062 -0.62817 -0.71538 1.71926 -0.35253 39 3PZ 0.13965 -0.99783 0.27628 0.37508 0.53898 40 4XX -0.07165 0.06559 0.10821 -0.04200 -0.00619 41 4YY -0.02991 -0.00366 -0.10609 0.11454 -0.00694 42 4ZZ 0.02742 -0.04326 0.00522 -0.02579 -0.04560 43 4XY -0.07604 -0.07047 -0.04115 0.01537 -0.00862 44 4XZ 0.02393 -0.05318 -0.00904 0.07817 -0.05165 45 4YZ -0.01682 0.00297 -0.00324 -0.06171 0.02222 46 4 C 1S 0.01586 0.01546 0.01632 0.01052 -0.05168 47 2S 0.25501 0.17646 0.32551 0.09881 -1.02453 48 2PX 0.01264 -0.00270 -0.19208 0.10769 0.15393 49 2PY -0.01425 -0.02555 0.06271 -0.03659 -0.08202 50 2PZ -0.15232 0.08257 -0.02639 -0.00758 0.00245 51 3S -1.24800 -0.68173 -0.15341 -1.15673 2.28574 52 3PX 0.33574 -0.08643 0.26811 -0.50164 -0.46106 53 3PY 0.24820 0.39118 0.24514 -1.09310 -0.26233 54 3PZ 0.09374 0.00012 0.29346 -0.47305 0.12923 55 4XX 0.03134 -0.00569 -0.03106 0.05641 -0.06356 56 4YY 0.02918 0.01662 0.04070 -0.01627 -0.08432 57 4ZZ -0.02330 0.02164 0.04223 -0.02983 -0.01920 58 4XY -0.01565 0.06512 0.05428 -0.05619 0.03325 59 4XZ 0.04751 0.07090 0.03669 0.02041 0.02976 60 4YZ 0.05141 -0.06539 -0.07537 0.02695 -0.06773 61 5 C 1S 0.01435 0.01620 0.01935 -0.00319 -0.05191 62 2S 0.23641 0.18507 0.33743 0.03654 -1.02154 63 2PX 0.00283 0.00314 -0.13518 -0.17561 0.15385 64 2PY 0.01726 0.02552 -0.04552 -0.06041 0.08413 65 2PZ -0.15150 0.08381 -0.03183 -0.00364 0.00686 66 3S -1.16214 -0.73880 -0.59784 1.01136 2.28711 67 3PX 0.38625 -0.10177 0.06316 0.57882 -0.47361 68 3PY -0.26422 -0.38450 0.19526 -1.10392 0.25559 69 3PZ 0.10378 -0.02381 0.10261 0.54115 0.12234 70 4XX 0.02645 -0.00232 -0.00790 -0.06245 -0.06195 71 4YY 0.03040 0.01409 0.02909 0.02838 -0.08597 72 4ZZ -0.02196 0.02162 0.03023 0.04514 -0.01899 73 4XY 0.01487 -0.06570 -0.02924 -0.07597 -0.03374 74 4XZ 0.04724 0.07112 0.03988 -0.00624 0.03067 75 4YZ -0.05009 0.06585 0.05941 0.05369 0.06780 76 6 C 1S -0.02443 0.00663 0.01105 -0.01520 -0.01831 77 2S -0.74688 0.31161 -0.16054 -0.11692 -0.34212 78 2PX 0.04693 -0.03700 0.16865 0.08055 0.09345 79 2PY 0.00864 -0.07783 -0.03464 -0.38189 -0.03722 80 2PZ -0.00363 0.13245 -0.00326 0.04791 -0.01044 81 3S 2.74726 -1.25404 0.32159 1.54499 0.51008 82 3PX 0.10155 0.44486 -0.21998 -0.57237 -0.87106 83 3PY -0.59651 0.61496 -0.02049 1.86968 0.34058 84 3PZ 0.12067 -0.99459 0.39777 -0.23034 0.56643 85 4XX -0.06852 0.06299 0.08257 0.08147 -0.00625 86 4YY -0.03384 -0.00023 -0.05465 -0.14366 -0.00799 87 4ZZ 0.02641 -0.04410 -0.00423 0.02437 -0.04542 88 4XY 0.07331 0.07491 0.03090 0.03451 0.01322 89 4XZ 0.02832 -0.05261 0.02110 -0.07629 -0.04995 90 4YZ 0.01423 -0.00074 0.02565 -0.05815 -0.02202 91 7 H 1S -0.06458 0.02677 0.14045 0.02063 0.03133 92 2S -0.07407 -0.15590 0.20221 -0.04822 -0.18943 93 8 H 1S -0.08133 0.03183 0.15335 0.03908 0.01126 94 2S -0.08466 -0.15020 0.19348 0.12534 -0.21831 95 9 H 1S 0.03763 -0.05657 -0.16273 0.53390 -0.12412 96 2S -0.17010 -0.05434 -0.37790 0.79170 -0.31044 97 10 H 1S 0.02922 0.13569 0.09071 0.09699 -0.16496 98 2S -0.03878 0.14789 -0.11716 0.12169 -0.17088 99 11 H 1S 0.01340 0.14298 0.12000 -0.05407 -0.16364 100 2S -0.06007 0.16014 -0.06566 -0.15964 -0.16595 101 12 H 1S 0.02939 -0.04772 0.05642 -0.55371 -0.13028 102 2S -0.17828 -0.04554 -0.04536 -0.86627 -0.31468 103 13 H 1S 0.06242 0.10542 0.04561 0.18801 -0.17037 104 2S 0.36206 0.11171 0.21478 0.25181 -0.38291 105 14 H 1S 0.06002 0.10778 0.11040 -0.15470 -0.16710 106 2S 0.37719 0.10743 0.29239 -0.15056 -0.38443 107 15 C 1S 0.04512 0.05564 0.00182 0.00087 0.03370 108 2S 0.78965 0.92199 0.06826 0.02293 0.55823 109 2PX -0.14956 0.32602 -0.03975 -0.00660 -0.03455 110 2PY 0.00060 0.00078 -0.00054 0.00879 -0.00022 111 2PZ -0.01869 0.01898 -0.08995 -0.01785 -0.06646 112 3S -2.15443 -1.57897 -0.62528 -0.14099 -1.69395 113 3PX 0.15904 -0.66847 0.45730 0.09265 0.09456 114 3PY -0.00386 0.00204 0.05714 -0.30038 0.00057 115 3PZ -0.08443 -0.50584 0.55030 0.11067 0.38477 116 4XX 0.06145 -0.02389 0.03892 0.00994 0.03027 117 4YY -0.00739 0.10671 0.06375 0.01223 0.00560 118 4ZZ 0.06270 0.07278 -0.15027 -0.02996 -0.00072 119 4XY -0.00101 -0.00005 0.00963 -0.05661 -0.00048 120 4XZ -0.05081 -0.03466 0.18171 0.03404 0.05250 121 4YZ -0.00283 0.00058 0.00062 0.00677 0.00033 122 16 C 1S 0.00504 -0.01489 -0.00397 -0.00155 0.02126 123 2S -0.23862 -0.19355 -0.40775 -0.21722 0.50088 124 2PX -0.06303 -0.07259 -0.18597 -0.11987 0.19546 125 2PY -0.04216 -0.07412 0.03172 0.08676 -0.09628 126 2PZ -0.08643 0.09930 0.04571 -0.10990 -0.00441 127 3S 0.16165 0.43334 1.28694 -0.42044 -0.92374 128 3PX -0.28651 -0.27409 0.00739 0.58896 -0.59133 129 3PY 0.24087 0.37029 -0.18943 -0.66404 0.38687 130 3PZ 0.22949 0.16141 0.10738 0.21288 0.19459 131 4XX 0.05495 -0.10540 0.04520 -0.00613 0.12189 132 4YY -0.05928 -0.03886 -0.06373 -0.02408 0.00908 133 4ZZ 0.03522 0.10863 0.03483 -0.00689 -0.05390 134 4XY -0.07195 0.12842 0.07037 0.03546 0.03272 135 4XZ 0.01790 0.02540 0.03343 0.06092 0.02695 136 4YZ -0.00541 0.04409 -0.02819 0.02836 0.07392 137 17 C 1S 0.00558 -0.01451 -0.00312 -0.00009 0.02098 138 2S -0.25768 -0.18723 -0.43413 0.04604 0.47905 139 2PX -0.07423 -0.07105 -0.21527 0.03699 0.19003 140 2PY 0.05429 0.06748 -0.06454 0.06464 0.09709 141 2PZ -0.08567 0.09504 0.00249 0.12277 -0.00795 142 3S 0.21464 0.39957 0.92436 0.85721 -0.85338 143 3PX -0.24008 -0.29274 0.24179 -0.52371 -0.59633 144 3PY -0.29493 -0.35852 0.47464 -0.54010 -0.42420 145 3PZ 0.18947 0.18993 0.16111 -0.17058 0.20168 146 4XX 0.05370 -0.10348 0.04327 0.02183 0.12055 147 4YY -0.05874 -0.03910 -0.06953 -0.00349 0.01041 148 4ZZ 0.03506 0.10822 0.02873 0.02161 -0.05450 149 4XY 0.07345 -0.12959 -0.07921 0.01058 -0.03133 150 4XZ 0.01961 0.02454 0.05183 -0.04475 0.02857 151 4YZ 0.00684 -0.04830 0.01339 0.03797 -0.07163 152 18 H 1S 0.12729 0.26042 -0.08461 -0.01685 0.11198 153 2S 0.47773 0.58534 -0.03412 -0.00314 0.07350 154 19 H 1S 0.14521 0.26678 0.03077 0.00803 0.08724 155 2S 0.06919 -0.15674 -0.32628 -0.16769 0.52862 156 20 H 1S 0.13374 0.27616 0.02676 0.00608 0.09018 157 2S 0.06846 -0.14847 -0.37007 0.02589 0.52963 158 21 H 1S 0.03675 0.12491 0.20090 0.04226 0.18196 159 2S 0.62097 -0.11976 0.21858 0.04618 0.36964 160 22 O 1S -0.00554 0.01231 0.01227 0.00714 -0.00775 161 2S -0.07353 0.19968 0.18992 0.16248 0.01916 162 2PX -0.01575 -0.00180 0.34740 0.19648 0.19818 163 2PY -0.15489 -0.27167 0.12906 0.01452 -0.01660 164 2PZ -0.24763 -0.03293 0.12312 -0.12424 -0.03840 165 3S 0.27484 -0.34470 -0.51006 -0.35212 0.24049 166 3PX -0.14159 -0.05681 -0.82120 -0.47562 -0.42442 167 3PY 0.20198 0.47675 -0.26650 0.01908 -0.04855 168 3PZ 0.46492 0.22698 -0.17111 0.36632 0.16983 169 4XX -0.07007 0.08538 0.08434 0.07635 -0.05583 170 4YY 0.06122 0.07999 -0.04713 0.02688 -0.00153 171 4ZZ -0.07176 -0.00780 0.14057 0.02728 0.03592 172 4XY -0.00350 0.04644 -0.03878 -0.02006 -0.01687 173 4XZ 0.00891 -0.04251 -0.02392 -0.03631 -0.03802 174 4YZ 0.04070 -0.04682 -0.09398 0.03774 0.01696 175 23 O 1S -0.00449 0.01211 0.01440 -0.00237 -0.00801 176 2S -0.06017 0.19837 0.23944 -0.08442 0.01662 177 2PX -0.02492 -0.00243 0.39382 -0.04793 0.20157 178 2PY 0.15440 0.27521 -0.12593 -0.03339 0.01832 179 2PZ -0.25068 -0.02952 0.05840 0.16850 -0.03319 180 3S 0.22070 -0.32904 -0.63130 0.15249 0.25891 181 3PX -0.13732 -0.05143 -0.94502 0.12277 -0.42690 182 3PY -0.20535 -0.48508 0.23148 0.12095 0.04642 183 3PZ 0.47245 0.22130 -0.00343 -0.41632 0.16325 184 4XX -0.06855 0.08625 0.10745 -0.04057 -0.05756 185 4YY 0.06784 0.07761 -0.03530 -0.04474 -0.00131 186 4ZZ -0.06662 -0.00782 0.14424 0.02609 0.03479 187 4XY 0.00270 -0.04578 0.04392 -0.00271 0.01841 188 4XZ 0.00840 -0.04472 -0.03349 0.02523 -0.03916 189 4YZ -0.03696 0.04698 0.06896 0.07187 -0.01699 116 117 118 119 120 V V V V V Eigenvalues -- 1.28202 1.33729 1.37545 1.42229 1.43453 1 1 C 1S 0.03474 0.01292 0.00934 0.00397 -0.02577 2 2S 0.71183 0.38687 0.20817 -0.04668 -0.47295 3 2PX -0.18932 -0.04530 0.00477 -0.05709 -0.07552 4 2PY 0.01277 -0.06938 0.06339 0.06906 -0.02180 5 2PZ 0.06711 -0.09663 -0.03138 0.01076 0.04932 6 3S -2.18922 -0.60311 -2.00995 -0.47447 2.41656 7 3PX 1.15509 -0.02737 -0.59867 0.20462 0.36299 8 3PY -0.14902 0.14334 0.04311 -0.55030 -0.83625 9 3PZ -1.24845 0.40794 1.15469 -0.14172 -1.02758 10 4XX -0.04255 -0.16392 0.06921 0.03094 0.06630 11 4YY 0.01166 0.06313 0.00511 0.02601 -0.00155 12 4ZZ 0.11246 0.08475 -0.06458 -0.08200 -0.09286 13 4XY 0.00954 0.00568 0.01905 0.10184 0.00485 14 4XZ -0.02966 0.04894 -0.03439 -0.14465 -0.08828 15 4YZ 0.07934 -0.02269 0.00623 0.02869 -0.01251 16 2 C 1S -0.03491 0.01215 -0.00948 0.00392 0.02571 17 2S -0.70851 0.37096 -0.21165 -0.04747 0.47011 18 2PX 0.18597 -0.04719 -0.00427 -0.05508 0.07845 19 2PY 0.01529 0.07206 0.06243 -0.06975 -0.01910 20 2PZ -0.06609 -0.09477 0.03235 0.00900 -0.04740 21 3S 2.20026 -0.50450 2.01749 -0.47415 -2.40105 22 3PX -1.14777 -0.00419 0.59770 0.19234 -0.36045 23 3PY -0.18375 -0.14904 0.06472 0.55598 -0.86528 24 3PZ 1.23455 0.35253 -1.15687 -0.12090 1.01634 25 4XX 0.04493 -0.16420 -0.06628 0.03299 -0.07230 26 4YY -0.01485 0.06220 -0.00572 0.02510 0.00225 27 4ZZ -0.11153 0.08541 0.06274 -0.08329 0.09851 28 4XY 0.00299 -0.00840 0.01650 -0.09939 0.00545 29 4XZ 0.03100 0.04828 0.03290 -0.14595 0.09498 30 4YZ 0.07968 0.02282 0.00503 -0.02772 -0.01413 31 3 C 1S -0.00656 0.00784 0.00596 -0.00446 0.00384 32 2S 0.16071 0.08457 0.27172 -0.02635 -0.18022 33 2PX -0.07577 -0.02907 -0.01173 0.02761 0.10965 34 2PY 0.06974 0.03790 0.10551 0.04534 -0.00096 35 2PZ 0.07369 -0.01647 0.05449 -0.01836 0.07291 36 3S 0.11774 -0.17443 -1.38992 -0.02488 1.16146 37 3PX 0.15293 -0.03197 0.00379 -0.45679 -0.14219 38 3PY 0.36092 0.17859 -1.24141 -0.58695 0.54483 39 3PZ -0.42694 0.24563 -0.99955 0.48844 0.06867 40 4XX 0.01072 -0.06804 0.06438 -0.20059 0.08929 41 4YY -0.00552 0.02365 -0.03824 0.00040 0.01112 42 4ZZ -0.00582 0.01652 -0.04777 0.18602 -0.06974 43 4XY 0.10050 -0.10587 -0.04344 0.05670 -0.11385 44 4XZ -0.00246 -0.08717 -0.09330 0.04662 -0.04037 45 4YZ 0.01329 0.00531 0.03544 -0.07360 0.00816 46 4 C 1S -0.00322 -0.01736 -0.00373 -0.01982 0.00375 47 2S -0.17177 -0.37853 -0.07129 -0.25883 0.04074 48 2PX -0.05239 0.02344 -0.08441 0.10845 -0.04778 49 2PY 0.02691 -0.01945 -0.00382 -0.05155 0.02877 50 2PZ -0.14667 -0.07060 0.03118 0.10168 -0.07943 51 3S 0.19132 0.74045 0.87675 0.92507 -0.41929 52 3PX 0.65720 -0.06286 0.39777 -0.45136 0.44620 53 3PY 0.05500 -0.12602 0.74528 -0.10353 -0.10651 54 3PZ 0.60490 0.19763 0.25258 -0.09299 0.30401 55 4XX -0.07580 0.02676 -0.03427 0.17744 -0.07077 56 4YY -0.01290 -0.01708 0.01557 -0.03728 0.01059 57 4ZZ 0.06363 -0.05369 0.03423 -0.15908 0.05518 58 4XY -0.00914 0.10190 0.05538 0.08730 -0.00587 59 4XZ -0.04386 0.08047 -0.01761 0.00455 0.01898 60 4YZ 0.01398 0.00186 -0.02216 0.18650 -0.04568 61 5 C 1S 0.00575 -0.01754 0.00405 -0.01938 -0.00368 62 2S 0.22093 -0.38023 0.07823 -0.25287 -0.04639 63 2PX 0.04177 0.02576 0.08303 0.10889 0.04927 64 2PY 0.01970 0.02042 -0.00333 0.05163 0.02928 65 2PZ 0.14557 -0.07130 -0.03092 0.10365 0.07759 66 3S -0.29805 0.72119 -0.89052 0.90445 0.41702 67 3PX -0.62929 -0.05957 -0.40016 -0.46005 -0.44466 68 3PY 0.04762 0.11704 0.74353 0.10541 -0.11038 69 3PZ -0.60697 0.18810 -0.24301 -0.09755 -0.30196 70 4XX 0.07617 0.02807 0.03096 0.18015 0.07072 71 4YY 0.01663 -0.01848 -0.01367 -0.03410 -0.00909 72 4ZZ -0.06058 -0.05499 -0.03206 -0.16419 -0.05680 73 4XY -0.00700 -0.10249 0.05915 -0.08492 -0.00540 74 4XZ 0.04271 0.08151 0.01688 0.00547 -0.01759 75 4YZ 0.01518 -0.00005 -0.02016 -0.18454 -0.04445 76 6 C 1S 0.00764 0.00596 -0.00608 -0.00424 -0.00418 77 2S -0.15557 0.05568 -0.27296 -0.02332 0.18147 78 2PX 0.07668 -0.02827 0.01022 0.02818 -0.11007 79 2PY 0.07111 -0.03822 0.10606 -0.04398 0.00043 80 2PZ -0.07098 -0.01531 -0.05403 -0.01973 -0.07166 81 3S -0.11946 -0.04734 1.39683 -0.03952 -1.16401 82 3PX -0.12232 -0.03294 0.00896 -0.45693 0.14227 83 3PY 0.33923 -0.21203 -1.25198 0.57529 0.54244 84 3PZ 0.40944 0.26038 0.97689 0.49626 -0.07148 85 4XX -0.00760 -0.07133 -0.06125 -0.19998 -0.08767 86 4YY 0.00429 0.02336 0.03531 -0.00139 -0.00927 87 4ZZ 0.00671 0.01684 0.04824 0.18765 0.06560 88 4XY 0.09875 0.10900 -0.04945 -0.05857 -0.10866 89 4XZ 0.00756 -0.08510 0.09523 0.04508 0.03351 90 4YZ 0.01270 -0.00557 0.03462 0.07169 0.00883 91 7 H 1S 0.53597 -0.03403 -0.11605 0.16106 0.09573 92 2S 0.88706 -0.06652 -0.17875 0.17425 0.23721 93 8 H 1S -0.53503 -0.03130 0.11633 0.15868 -0.10047 94 2S -0.87856 -0.06057 0.17831 0.16911 -0.24131 95 9 H 1S 0.09796 0.15553 -0.18405 -0.15146 0.04433 96 2S 0.11655 0.00996 -0.26046 -0.23827 0.05176 97 10 H 1S -0.15233 -0.06916 -0.07666 -0.08341 -0.04910 98 2S -0.29804 -0.18250 -0.08420 0.14015 -0.15659 99 11 H 1S 0.16112 -0.06784 0.07731 -0.08075 0.04919 100 2S 0.30073 -0.18229 0.08532 0.14516 0.15525 101 12 H 1S -0.09076 0.15327 0.18132 -0.15066 -0.04490 102 2S -0.10817 0.00382 0.25652 -0.23590 -0.04974 103 13 H 1S -0.11619 -0.06107 -0.08487 -0.11451 -0.10236 104 2S -0.05331 0.02204 0.03330 -0.16983 -0.09777 105 14 H 1S 0.12481 -0.05999 0.08666 -0.11445 0.10328 106 2S 0.07347 0.01903 -0.03244 -0.17106 0.10007 107 15 C 1S -0.00037 -0.02796 0.00027 0.01105 -0.00016 108 2S -0.00708 -0.55989 0.00497 0.14983 -0.00187 109 2PX -0.00141 -0.00879 0.00070 0.02769 0.00050 110 2PY -0.06521 -0.00100 -0.21509 -0.00077 -0.05291 111 2PZ -0.00090 0.00094 -0.00111 -0.01911 -0.00084 112 3S 0.01011 1.55499 -0.01680 -0.41320 0.00886 113 3PX 0.00687 -0.07923 0.00432 -0.02955 0.00364 114 3PY 0.01830 -0.00626 -1.21191 -0.00526 -0.17397 115 3PZ 0.00494 -0.42457 -0.00672 0.12676 0.00072 116 4XX 0.00045 -0.12295 0.00134 0.07156 0.00317 117 4YY -0.00011 0.13381 -0.00471 0.02380 0.00212 118 4ZZ -0.00148 -0.03718 0.00347 -0.08192 -0.00537 119 4XY -0.01446 -0.00400 -0.07935 -0.00061 -0.35629 120 4XZ 0.00198 0.14772 -0.00312 0.06178 -0.00103 121 4YZ 0.03597 0.00250 0.19500 0.00194 -0.35939 122 16 C 1S 0.02143 -0.01228 -0.02226 -0.00006 0.00455 123 2S 0.49360 -0.27119 -0.08870 0.05009 -0.10025 124 2PX -0.01772 -0.03102 0.03258 0.06955 -0.08096 125 2PY -0.03580 0.01846 0.00317 -0.03408 -0.02673 126 2PZ 0.18444 -0.11112 0.01370 -0.05469 -0.05451 127 3S -2.10312 0.34251 0.93889 0.01796 0.21044 128 3PX 0.79812 -0.06611 0.49723 -0.29358 0.31257 129 3PY -0.88039 0.01015 1.84593 0.10756 0.70874 130 3PZ -1.12620 0.19166 -0.20111 0.23786 0.49539 131 4XX 0.07488 -0.10768 -0.17703 -0.23452 0.10722 132 4YY -0.00844 0.01140 0.01833 -0.00660 0.00730 133 4ZZ -0.06351 0.03427 0.09699 0.24997 -0.10538 134 4XY 0.00765 0.27094 -0.02367 -0.00486 -0.04173 135 4XZ -0.03694 0.12006 0.00594 -0.03360 0.06037 136 4YZ -0.00304 0.10024 0.01965 -0.09045 0.07138 137 17 C 1S -0.02237 -0.01078 0.02229 -0.00014 -0.00440 138 2S -0.52485 -0.25596 0.09070 0.04757 0.10745 139 2PX 0.00529 -0.02948 -0.03301 0.06856 0.08526 140 2PY -0.03713 -0.01568 0.00435 0.03427 -0.02734 141 2PZ -0.18738 -0.11089 -0.01312 -0.05478 0.05823 142 3S 2.16557 0.28833 -0.93699 0.02116 -0.21785 143 3PX -0.76584 -0.09291 -0.51151 -0.29495 -0.32375 144 3PY -0.88025 0.01555 1.84130 -0.09858 0.71357 145 3PZ 1.11648 0.19299 0.22597 0.23928 -0.48898 146 4XX -0.07599 -0.10003 0.18207 -0.23308 -0.11060 147 4YY 0.00564 0.01012 -0.02009 -0.00885 -0.00714 148 4ZZ 0.06586 0.03136 -0.09896 0.25089 0.10745 149 4XY 0.00409 -0.27401 -0.01865 0.00301 -0.03624 150 4XZ 0.03856 0.11594 -0.00780 -0.03404 -0.06495 151 4YZ -0.00142 -0.09974 0.02022 0.08661 0.07514 152 18 H 1S -0.00207 -0.07983 0.00149 0.00630 -0.00118 153 2S -0.00214 -0.03408 0.00088 0.10248 -0.00263 154 19 H 1S -0.19620 0.05613 0.13481 0.04653 0.15517 155 2S -0.30922 0.00361 0.23348 0.13546 0.32501 156 20 H 1S 0.19194 0.05815 -0.13752 0.04425 -0.15396 157 2S 0.28660 0.00645 -0.23339 0.13256 -0.32542 158 21 H 1S 0.00027 -0.20499 0.00148 0.04313 0.00001 159 2S 0.00042 -0.30103 0.00275 -0.00863 -0.00036 160 22 O 1S 0.00967 0.02349 -0.00662 0.00760 0.00615 161 2S 0.03690 0.17034 -0.01406 0.11910 0.12915 162 2PX -0.09120 -0.17775 0.36674 0.08879 0.00171 163 2PY 0.08665 0.05074 0.17184 -0.00566 -0.01994 164 2PZ -0.15343 -0.08352 -0.30545 -0.00907 -0.15193 165 3S -0.76032 -0.89143 0.07228 -0.32779 -0.28963 166 3PX -0.13292 0.37793 -1.17217 -0.28727 -0.06919 167 3PY -0.04791 0.11264 -0.65103 0.02072 -0.05170 168 3PZ 0.29147 0.09000 0.98438 -0.01383 0.45168 169 4XX 0.04385 0.12226 -0.04827 0.22536 0.28203 170 4YY -0.02210 -0.11714 -0.10876 -0.01866 0.01434 171 4ZZ 0.03358 0.20133 0.12462 -0.09579 -0.19674 172 4XY 0.03739 0.12239 -0.05825 -0.06073 0.14816 173 4XZ 0.08965 0.00577 -0.06621 0.07719 -0.00237 174 4YZ 0.00272 -0.05007 0.07612 -0.14153 0.13438 175 23 O 1S -0.00927 0.02335 0.00625 0.00758 -0.00600 176 2S -0.03487 0.16385 0.01127 0.11848 -0.12561 177 2PX 0.09452 -0.18498 -0.36574 0.08639 -0.00081 178 2PY 0.07894 -0.05024 0.16391 0.00773 -0.02133 179 2PZ 0.15934 -0.07836 0.30718 -0.00624 0.15271 180 3S 0.74522 -0.88008 -0.05823 -0.32486 0.28037 181 3PX 0.11877 0.39832 1.17035 -0.27788 0.06938 182 3PY -0.03109 -0.11567 -0.62231 -0.02780 -0.04807 183 3PZ -0.30120 0.06981 -0.98859 -0.02269 -0.45685 184 4XX -0.04170 0.12214 0.04503 0.22447 -0.28006 185 4YY 0.01953 -0.12148 0.10903 -0.02029 -0.01437 186 4ZZ -0.02987 0.20121 -0.12503 -0.09381 0.19720 187 4XY 0.03891 -0.12097 -0.05791 0.06213 0.14608 188 4XZ -0.08777 0.00623 0.06371 0.07730 0.00371 189 4YZ 0.00593 0.04752 0.07762 0.14433 0.13288 121 122 123 124 125 V V V V V Eigenvalues -- 1.46225 1.46872 1.47200 1.53521 1.56176 1 1 C 1S -0.00080 -0.03700 0.01215 0.00159 0.01397 2 2S -0.18448 -0.54559 0.27866 -0.14189 0.47756 3 2PX -0.09383 -0.08782 0.09442 0.05881 -0.05116 4 2PY 0.10822 -0.05597 -0.03625 0.07334 -0.02119 5 2PZ 0.13761 0.04777 -0.00639 0.19697 -0.08943 6 3S -0.40131 3.94764 -1.19189 -0.41218 -1.71271 7 3PX 0.11046 0.93140 -0.58964 0.17056 -0.38893 8 3PY -0.56582 -2.01985 1.27902 -0.51402 0.97074 9 3PZ -0.28794 -1.73808 0.92123 -0.29162 1.01941 10 4XX -0.01123 0.01568 -0.22394 -0.11970 -0.08579 11 4YY -0.00737 0.02365 0.02238 -0.06500 -0.00300 12 4ZZ 0.01847 -0.05459 0.21168 0.21442 0.04388 13 4XY -0.25841 -0.06670 -0.10299 0.37689 0.02578 14 4XZ 0.04202 -0.07033 0.23261 0.09593 -0.08798 15 4YZ -0.02624 -0.01152 0.02834 0.27294 -0.02672 16 2 C 1S -0.00130 0.03578 -0.01568 0.00103 -0.01396 17 2S -0.19424 0.58829 -0.15731 -0.15709 -0.47484 18 2PX -0.09256 0.12872 0.01355 0.06014 0.04989 19 2PY -0.11005 -0.01611 0.06580 -0.07513 -0.01963 20 2PZ 0.13642 -0.03966 0.02754 0.19759 0.08591 21 3S -0.34673 -3.73884 1.74641 -0.34338 1.71628 22 3PX 0.11025 -1.06621 0.16051 0.17515 0.37479 23 3PY 0.58140 -2.39077 0.37917 0.54988 0.97569 24 3PZ -0.29829 1.87423 -0.44583 -0.31224 -0.99441 25 4XX -0.01456 -0.15816 -0.15881 -0.11039 0.08803 26 4YY -0.00399 -0.00279 0.03493 -0.06421 0.00490 27 4ZZ 0.01813 0.17880 0.12100 0.20491 -0.04876 28 4XY 0.25817 0.01280 0.11775 -0.37812 0.03232 29 4XZ 0.04485 0.20555 0.12929 0.09261 0.08404 30 4YZ 0.02682 -0.02636 -0.01295 -0.27614 -0.01946 31 3 C 1S -0.04130 -0.00162 -0.01221 -0.00548 -0.02044 32 2S -0.44658 -0.21026 -0.03740 0.08551 -0.46594 33 2PX 0.05081 0.02410 0.01825 0.02615 0.16711 34 2PY 0.05018 -0.13028 -0.04772 0.02199 -0.01856 35 2PZ 0.05618 0.19541 -0.01162 -0.00605 -0.00134 36 3S 1.70021 1.91042 -0.38953 -0.34578 0.46415 37 3PX 0.15912 0.65967 0.05406 -0.65086 -0.08325 38 3PY -0.39204 1.97102 -0.20814 -0.49992 -0.25640 39 3PZ -0.12698 -0.43825 -0.26915 0.51990 -0.18829 40 4XX -0.11723 0.05001 0.02147 -0.04562 0.11248 41 4YY 0.03024 0.13509 0.06113 0.03570 -0.04824 42 4ZZ 0.04234 -0.13739 -0.11789 0.00611 -0.04479 43 4XY -0.13118 -0.27976 -0.08348 -0.08362 -0.08072 44 4XZ -0.12310 -0.06707 -0.10884 0.00813 0.02775 45 4YZ -0.17602 -0.00929 -0.01147 -0.01155 -0.09189 46 4 C 1S 0.03838 0.01919 -0.00031 -0.01777 0.02446 47 2S 0.51037 0.18885 -0.18114 -0.24607 0.29823 48 2PX -0.00309 0.03201 0.08492 -0.05728 0.08226 49 2PY 0.04584 -0.02625 -0.03084 -0.05037 -0.01951 50 2PZ 0.03183 -0.14442 -0.04589 0.06437 0.08191 51 3S -1.40891 -2.08589 0.30368 1.09921 -1.09466 52 3PX 0.13723 0.72578 -0.15335 -0.28255 -0.42118 53 3PY 0.35276 -0.12130 0.24514 -0.20108 -0.04269 54 3PZ -0.27325 0.20445 -0.00485 0.06939 -0.57537 55 4XX 0.18968 -0.07239 -0.00804 -0.00342 0.06450 56 4YY 0.03669 0.01178 0.00370 0.03888 0.00355 57 4ZZ -0.18141 0.06959 0.01302 -0.04835 -0.04934 58 4XY 0.11768 -0.05750 -0.06293 0.17474 0.00006 59 4XZ -0.02797 0.07622 -0.01840 0.11782 0.04170 60 4YZ 0.22209 -0.05350 -0.02143 -0.00549 -0.00417 61 5 C 1S 0.03853 -0.01539 0.01229 -0.01784 -0.02400 62 2S 0.51246 -0.27157 -0.01269 -0.24731 -0.29192 63 2PX -0.00241 0.03026 0.08413 -0.05988 -0.07994 64 2PY -0.04621 -0.00029 0.04282 0.04873 -0.02007 65 2PZ 0.03067 0.07976 -0.12983 0.06289 -0.08239 66 3S -1.42634 1.81122 -1.14464 1.09703 1.06178 67 3PX 0.14434 -0.65407 0.36711 -0.26966 0.42822 68 3PY -0.34172 -0.24371 -0.09479 0.20386 -0.05395 69 3PZ -0.27912 -0.15743 0.12948 0.08354 0.56781 70 4XX 0.19134 0.05076 -0.05665 -0.00250 -0.06630 71 4YY 0.04020 -0.00624 0.01077 0.03592 -0.00436 72 4ZZ -0.18659 -0.04690 0.05861 -0.04628 0.05221 73 4XY -0.11523 -0.00624 0.08780 -0.17615 0.00341 74 4XZ -0.02666 -0.06692 0.03626 0.11505 -0.04299 75 4YZ -0.21866 -0.02590 0.05157 0.00836 -0.00282 76 6 C 1S -0.04161 -0.00589 -0.01006 -0.00521 0.01988 77 2S -0.45290 0.14650 -0.17171 0.09164 0.45560 78 2PX 0.05165 -0.00670 0.03110 0.02419 -0.16849 79 2PY -0.04887 -0.06437 0.12456 -0.02038 -0.01896 80 2PZ 0.05575 -0.15811 0.12120 -0.00631 0.00197 81 3S 1.73410 -1.73759 0.97386 -0.33680 -0.43031 82 3PX 0.15480 -0.48488 0.48115 -0.65382 0.10007 83 3PY 0.37645 1.61628 -1.14826 0.46611 -0.27320 84 3PZ -0.11415 0.19637 -0.49719 0.53211 0.17124 85 4XX -0.11978 -0.02261 0.04755 -0.04812 -0.11051 86 4YY 0.02849 -0.06315 0.14016 0.03883 0.04749 87 4ZZ 0.04662 0.02752 -0.18163 0.00558 0.04186 88 4XY 0.13315 -0.15242 0.24901 0.08408 -0.08635 89 4XZ -0.12235 -0.02497 -0.12108 0.00832 -0.02805 90 4YZ 0.17512 0.00068 0.01819 0.01115 -0.09568 91 7 H 1S 0.08952 0.25517 -0.31310 0.05623 -0.22825 92 2S 0.29746 0.60667 -0.43662 0.27102 -0.34436 93 8 H 1S 0.08992 -0.39591 -0.07123 0.06077 0.22580 94 2S 0.29861 -0.74324 0.06542 0.27812 0.33624 95 9 H 1S -0.24850 0.25361 -0.08662 -0.13559 -0.04298 96 2S -0.32864 0.54209 0.00247 -0.13681 -0.20170 97 10 H 1S 0.20082 -0.04583 -0.00647 -0.00614 0.18720 98 2S 0.16012 -0.07523 0.03212 -0.04809 0.35368 99 11 H 1S 0.20074 0.02889 -0.03685 -0.00945 -0.18618 100 2S 0.15969 0.07346 -0.02818 -0.05574 -0.34999 101 12 H 1S -0.24736 -0.24374 0.10293 -0.13350 0.04385 102 2S -0.32486 -0.40097 0.36560 -0.12779 0.20198 103 13 H 1S 0.13973 -0.14433 0.08720 -0.08291 0.02826 104 2S 0.11203 -0.24797 0.20650 -0.12591 0.01275 105 14 H 1S 0.13857 0.16470 -0.02701 -0.08572 -0.02588 106 2S 0.11135 0.32015 -0.00190 -0.12641 -0.01292 107 15 C 1S -0.02057 -0.00515 -0.01475 -0.00820 0.00010 108 2S -0.26568 -0.06322 -0.18005 -0.06693 0.00100 109 2PX -0.02675 -0.00586 -0.01662 -0.01507 0.00065 110 2PY -0.00090 -0.02585 0.00850 -0.00199 -0.16083 111 2PZ -0.03239 -0.01321 -0.03584 -0.03008 -0.00102 112 3S 0.92063 0.22646 0.64647 0.28739 -0.00400 113 3PX 0.22594 0.08825 0.24471 0.22597 -0.00272 114 3PY -0.00267 -0.08276 0.02564 -0.00422 -0.32923 115 3PZ 0.01300 0.06972 0.18954 0.12102 -0.00339 116 4XX -0.04683 0.01991 0.05906 -0.03823 0.00115 117 4YY 0.03139 0.00403 0.01472 0.03858 -0.00073 118 4ZZ 0.00394 -0.02655 -0.08079 -0.01173 0.00003 119 4XY -0.00064 0.17159 -0.05905 -0.00069 -0.04407 120 4XZ 0.00143 0.01103 0.02771 0.00655 0.00035 121 4YZ 0.00090 0.22285 -0.07561 0.00084 -0.01534 122 16 C 1S 0.01861 -0.00732 0.01152 0.00826 0.02055 123 2S 0.24408 -0.37676 0.28239 0.28312 0.08661 124 2PX 0.04792 -0.11700 0.09551 0.12107 0.00025 125 2PY 0.01927 0.09485 0.01553 -0.01454 -0.00612 126 2PZ 0.07884 0.00094 0.09925 0.10397 0.03445 127 3S -0.68742 1.27371 -0.70043 -0.46960 0.63931 128 3PX 0.12767 -0.18602 0.03645 -0.06249 -1.03251 129 3PY 0.16363 0.15051 -0.14034 0.11367 0.27105 130 3PZ -0.32767 0.18604 -0.23854 -0.18857 0.50914 131 4XX 0.06426 -0.00566 -0.18231 0.06165 0.04854 132 4YY 0.05916 0.03446 0.05629 0.06921 0.00219 133 4ZZ -0.13027 -0.01281 0.09301 -0.17068 0.04534 134 4XY -0.03242 -0.06285 -0.16955 -0.08738 0.03490 135 4XZ 0.01651 0.02988 -0.12252 -0.03989 0.01197 136 4YZ 0.05300 -0.11256 -0.20136 0.00144 0.05449 137 17 C 1S 0.01885 0.01275 0.00396 0.00823 -0.02065 138 2S 0.24262 0.46564 -0.04068 0.27933 -0.08909 139 2PX 0.04682 0.15163 -0.00819 0.11899 -0.00329 140 2PY -0.02097 0.06187 -0.07340 0.01427 -0.00393 141 2PZ 0.07537 0.06350 0.07205 0.10079 -0.03837 142 3S -0.70034 -1.41139 0.30277 -0.49673 -0.64686 143 3PX 0.12638 0.16760 -0.07001 -0.02965 1.03241 144 3PY -0.15094 0.21298 0.00473 -0.10612 0.27623 145 3PZ -0.31958 -0.28460 -0.05004 -0.20047 -0.50095 146 4XX 0.06498 -0.11344 -0.14057 0.06016 -0.05305 147 4YY 0.06124 0.01062 0.06171 0.07032 -0.00636 148 4ZZ -0.13302 0.06885 0.06424 -0.17141 -0.03571 149 4XY 0.03256 0.06351 0.16916 0.08935 0.02387 150 4XZ 0.01830 -0.10014 -0.07080 -0.03660 -0.01016 151 4YZ -0.05005 0.04327 0.22409 0.00362 0.04822 152 18 H 1S -0.09263 -0.03557 -0.09950 -0.07342 0.00097 153 2S -0.19903 -0.06684 -0.18661 -0.09931 0.00126 154 19 H 1S 0.05701 0.02531 0.05638 0.04852 0.14388 155 2S -0.03448 -0.10708 -0.08100 0.04460 0.15765 156 20 H 1S 0.05904 0.01606 0.06059 0.04609 -0.14340 157 2S -0.03044 0.03229 -0.12996 0.04426 -0.15305 158 21 H 1S -0.05018 -0.00766 -0.02378 0.03117 -0.00111 159 2S -0.00345 0.00036 -0.00064 0.08744 -0.00139 160 22 O 1S -0.00821 -0.01638 0.00691 -0.00270 -0.04604 161 2S -0.08397 -0.24423 0.10626 -0.00102 -0.88448 162 2PX -0.04710 0.01507 -0.00684 0.01932 -0.10162 163 2PY -0.02995 0.05402 -0.02267 -0.00261 0.18569 164 2PZ 0.03888 0.07352 0.04542 0.02574 -0.00601 165 3S 0.29605 0.80196 -0.37505 0.09411 2.34943 166 3PX 0.34145 0.06916 0.01025 0.07948 0.35576 167 3PY 0.09446 -0.17305 0.10385 0.02869 -0.61369 168 3PZ -0.19685 -0.28952 -0.17173 -0.11364 -0.11228 169 4XX -0.10524 -0.04957 0.19010 -0.07314 -0.16302 170 4YY -0.03293 -0.10895 0.01072 0.00035 -0.36385 171 4ZZ 0.05815 -0.04073 -0.11504 0.06166 -0.11943 172 4XY 0.04577 -0.16115 0.01405 0.03988 0.09210 173 4XZ -0.03791 0.06225 0.05653 -0.05156 0.22064 174 4YZ 0.05005 -0.16869 -0.06153 0.05790 0.04846 175 23 O 1S -0.00785 0.01714 -0.00463 -0.00123 0.04585 176 2S -0.07765 0.26043 -0.06512 0.02461 0.87882 177 2PX -0.04802 -0.01525 0.00250 0.02131 0.09785 178 2PY 0.03153 0.05756 -0.01559 0.00752 0.18588 179 2PZ 0.04063 -0.02767 0.08063 0.02575 0.00999 180 3S 0.28320 -0.86615 0.20386 0.02390 -2.33470 181 3PX 0.34548 -0.04822 0.05866 0.06955 -0.34638 182 3PY -0.09616 -0.20232 0.02799 -0.04394 -0.61666 183 3PZ -0.20142 0.11260 -0.31386 -0.10866 0.10147 184 4XX -0.10241 0.16622 0.12103 -0.06668 0.16211 185 4YY -0.02921 0.09204 -0.05980 0.01177 0.35999 186 4ZZ 0.05656 -0.04690 -0.11512 0.06306 0.12069 187 4XY -0.04539 -0.13230 0.09233 -0.03775 0.09493 188 4XZ -0.03971 -0.01321 0.08207 -0.05820 -0.21672 189 4YZ -0.05073 -0.08725 0.15610 -0.05780 0.05347 126 127 128 129 130 V V V V V Eigenvalues -- 1.62882 1.64556 1.64955 1.71460 1.72714 1 1 C 1S -0.02494 -0.01817 -0.00416 -0.00675 0.00922 2 2S -0.48437 -0.37729 -0.03124 -0.08466 0.07855 3 2PX 0.02561 -0.02318 -0.03317 -0.07993 -0.03645 4 2PY 0.02058 0.01781 0.04542 -0.07196 0.04065 5 2PZ 0.10963 0.07915 0.07367 0.10188 -0.03642 6 3S 2.87637 2.25561 -0.12171 0.05160 -0.35926 7 3PX 0.70224 0.72894 0.11753 -0.05169 0.07989 8 3PY -0.67365 -1.24135 -0.29694 0.28490 -0.08484 9 3PZ -1.92898 -1.38918 0.02934 0.15291 0.14729 10 4XX -0.13017 0.00444 -0.08993 0.10520 0.05061 11 4YY -0.01938 -0.00617 0.03365 -0.09525 0.13857 12 4ZZ 0.15739 0.01986 0.04333 -0.00763 -0.19164 13 4XY -0.09471 -0.06534 0.04088 -0.06384 -0.01970 14 4XZ 0.19850 0.06257 -0.07096 -0.21614 -0.05117 15 4YZ 0.03432 -0.00237 0.13482 -0.01467 0.00499 16 2 C 1S 0.02503 0.01863 -0.00204 -0.00618 0.01070 17 2S 0.48604 0.37908 0.01053 -0.07144 0.08971 18 2PX -0.02731 0.02798 -0.02631 -0.08207 -0.03359 19 2PY 0.01973 0.02494 -0.04779 0.07122 -0.04187 20 2PZ -0.10567 -0.09062 0.06578 0.10158 -0.03382 21 3S -2.90449 -2.21726 -0.39457 -0.01067 -0.49242 22 3PX -0.69646 -0.72530 0.01930 -0.05699 0.04179 23 3PY -0.69548 -1.29335 0.10978 -0.30308 0.07468 24 3PZ 1.93368 1.35607 0.17812 0.17974 0.24689 25 4XX 0.12399 0.01042 -0.09947 0.10280 0.04695 26 4YY 0.02114 0.00159 0.03488 -0.09394 0.13787 27 4ZZ -0.15388 -0.02812 0.04916 -0.00770 -0.18934 28 4XY -0.09133 -0.05880 -0.04527 0.06686 0.02351 29 4XZ -0.20342 -0.05405 -0.06459 -0.21830 -0.05197 30 4YZ 0.02806 0.01694 -0.13807 0.01157 0.00208 31 3 C 1S -0.03936 0.01291 -0.07024 -0.01295 0.00430 32 2S -0.59907 0.05723 -0.80071 -0.15144 -0.14795 33 2PX 0.02049 -0.00285 0.08085 -0.02328 -0.06168 34 2PY 0.00799 -0.00770 0.03091 -0.09864 -0.02014 35 2PZ 0.09396 0.06997 0.10343 -0.01646 0.07356 36 3S 3.30569 0.88389 2.73968 0.53521 0.31648 37 3PX -0.15332 0.31516 -0.23084 0.05295 -0.21155 38 3PY 1.01538 0.95094 -0.28274 0.74658 0.39463 39 3PZ -0.00683 -0.00738 -0.72744 -0.05410 0.05285 40 4XX -0.15096 -0.06314 0.04554 0.01204 0.04308 41 4YY -0.07702 0.02864 -0.04212 -0.00544 -0.09104 42 4ZZ 0.23574 0.08049 -0.07120 -0.00637 0.09489 43 4XY 0.12732 0.01748 0.13089 -0.07518 0.07197 44 4XZ 0.23547 0.10399 0.04564 0.06063 0.03651 45 4YZ -0.00540 0.02063 0.12235 0.12480 -0.12919 46 4 C 1S 0.02113 0.01857 0.02992 0.01307 -0.00722 47 2S 0.29135 0.25572 0.30598 0.18969 -0.07283 48 2PX 0.02307 -0.02713 0.06535 -0.06693 0.03057 49 2PY -0.03377 -0.02506 -0.01223 -0.01342 0.11465 50 2PZ -0.03015 -0.04950 -0.01221 0.08352 -0.00092 51 3S -1.82311 -1.43484 -1.44064 -0.54617 0.34069 52 3PX 0.55743 0.44855 0.31283 0.23768 0.04186 53 3PY -0.24782 -0.36005 0.47332 -0.04528 -0.24198 54 3PZ 0.09529 0.20701 -0.11209 -0.26748 0.03285 55 4XX 0.01554 -0.00747 -0.10093 -0.10249 -0.00038 56 4YY -0.02157 -0.01499 0.02447 0.14838 -0.09558 57 4ZZ 0.00491 0.03856 0.11015 -0.03679 0.08676 58 4XY -0.02592 -0.02578 -0.21587 0.16507 0.14027 59 4XZ 0.05047 0.04168 -0.07569 0.20959 0.07517 60 4YZ 0.10084 0.02362 -0.02647 -0.09064 -0.22018 61 5 C 1S -0.01952 -0.02287 0.02944 0.01238 0.00172 62 2S -0.27681 -0.30025 0.29823 0.18060 0.04256 63 2PX -0.01721 0.01840 0.06755 -0.06615 0.01802 64 2PY -0.03506 -0.02697 0.01103 0.01165 -0.10951 65 2PZ 0.02812 0.05000 -0.00486 0.08470 0.00064 66 3S 1.74540 1.63839 -1.34491 -0.50508 -0.02708 67 3PX -0.54045 -0.48758 0.27955 0.22343 0.07650 68 3PY -0.27696 -0.29300 -0.50112 0.04472 0.32065 69 3PZ -0.10840 -0.18941 -0.13227 -0.27109 0.03832 70 4XX -0.02044 0.02151 -0.09972 -0.09959 0.00133 71 4YY 0.01850 0.00937 0.02780 0.14352 -0.10525 72 4ZZ 0.00454 -0.05156 0.10402 -0.03487 0.10016 73 4XY -0.01508 -0.05165 0.20876 -0.17018 -0.13109 74 4XZ -0.05683 -0.03303 -0.07775 0.20576 0.06111 75 4YZ 0.10342 0.02184 0.02088 0.09661 0.21615 76 6 C 1S 0.03496 -0.00269 -0.07322 -0.01226 0.00665 77 2S 0.54826 0.05786 -0.82516 -0.14451 -0.11210 78 2PX -0.01724 -0.00793 0.08472 -0.02455 -0.05576 79 2PY 0.00771 -0.00322 -0.03925 0.10054 0.01026 80 2PZ -0.08847 -0.08421 0.09452 -0.01567 0.06377 81 3S -3.13349 -1.27017 2.71590 0.48018 0.22813 82 3PX 0.13236 -0.29439 -0.29797 0.06093 -0.16928 83 3PY 1.02833 0.90726 0.42825 -0.73339 -0.34196 84 3PZ -0.01186 0.12017 -0.73385 -0.06575 -0.00622 85 4XX 0.14965 0.05710 0.04888 0.01433 0.05011 86 4YY 0.07674 -0.02304 -0.05427 0.00021 -0.09220 87 4ZZ -0.24006 -0.06899 -0.06821 -0.01324 0.09407 88 4XY 0.12153 0.03766 -0.13855 0.07619 -0.07574 89 4XZ -0.23422 -0.10842 0.04186 0.06153 0.03957 90 4YZ -0.00894 0.03846 -0.11603 -0.12311 0.13263 91 7 H 1S 0.17261 0.25077 -0.06248 -0.19389 0.04667 92 2S 0.50771 0.52481 0.10164 -0.06810 0.04064 93 8 H 1S -0.17745 -0.23768 -0.09649 -0.19597 0.03740 94 2S -0.50664 -0.53497 0.03689 -0.07448 0.01611 95 9 H 1S -0.07295 0.12913 -0.43559 0.06132 0.13804 96 2S 0.03187 0.26389 -0.42489 0.32689 0.12240 97 10 H 1S -0.03401 -0.04098 0.07964 0.05303 -0.07340 98 2S 0.00014 -0.06485 0.15489 0.02655 -0.05121 99 11 H 1S 0.03930 0.02720 0.08725 0.05241 -0.04407 100 2S 0.00926 0.04158 0.16610 0.02863 -0.03726 101 12 H 1S 0.04761 -0.06720 -0.46006 0.06377 0.13196 102 2S -0.05936 -0.20453 -0.47320 0.32969 0.11243 103 13 H 1S -0.16620 -0.13261 0.13320 0.07227 0.05096 104 2S -0.16597 -0.21071 0.07568 -0.11676 -0.05035 105 14 H 1S 0.17311 0.11393 0.13606 0.07682 0.02023 106 2S 0.16918 0.20005 0.08968 -0.11190 -0.07646 107 15 C 1S -0.00122 0.00315 -0.04667 0.01463 -0.05652 108 2S -0.01447 0.03274 -0.49135 0.32247 -0.73710 109 2PX 0.00071 -0.00047 0.00625 0.00205 0.06235 110 2PY -0.16817 0.02479 0.00830 -0.00079 -0.00063 111 2PZ -0.00331 0.00660 -0.09297 -0.02914 -0.12766 112 3S 0.06326 -0.14854 2.22535 -1.09977 3.40095 113 3PX 0.01328 -0.02656 0.39589 -0.25359 0.59561 114 3PY -0.46812 0.07230 0.02281 -0.00828 0.00400 115 3PZ -0.01155 0.00960 -0.15953 0.54790 -0.47263 116 4XX 0.00066 -0.00053 0.01896 -0.03165 -0.09244 117 4YY 0.00042 -0.00304 0.05814 -0.04991 0.28581 118 4ZZ -0.00032 0.00181 -0.05156 0.07991 -0.15892 119 4XY -0.02366 -0.13689 -0.00867 -0.00238 -0.00124 120 4XZ -0.00128 -0.00259 0.02700 0.20257 0.05130 121 4YZ 0.10245 -0.12759 -0.00974 -0.00078 0.00446 122 16 C 1S 0.02501 -0.02028 0.04540 0.02674 0.02319 123 2S 0.11390 -0.41330 0.61767 0.29456 0.14311 124 2PX 0.01705 -0.15575 0.00342 0.02233 0.00958 125 2PY -0.12194 0.03464 -0.07167 0.05530 -0.09273 126 2PZ -0.05666 -0.08720 0.05162 0.03791 0.02373 127 3S -0.00574 1.44693 -1.97997 -1.13162 -0.85170 128 3PX -0.60492 0.06190 0.06084 0.25080 -0.06955 129 3PY 1.39605 -0.12465 0.84551 0.31417 0.63303 130 3PZ 0.55727 0.07620 -0.45084 -0.21737 0.09287 131 4XX 0.07091 -0.23607 -0.15267 0.00404 0.05654 132 4YY -0.00763 -0.01038 0.02894 -0.02869 0.01400 133 4ZZ 0.00954 0.26440 0.14025 0.07837 -0.02803 134 4XY -0.10274 0.02666 0.13024 -0.12587 -0.26482 135 4XZ 0.11804 -0.06200 -0.00996 0.16802 0.13017 136 4YZ 0.07804 -0.11577 0.17071 -0.08451 -0.05527 137 17 C 1S -0.02309 0.01381 0.04936 0.02657 0.02117 138 2S -0.08339 0.32646 0.67392 0.29653 0.11578 139 2PX -0.01453 0.15446 0.02379 0.02390 0.00015 140 2PY -0.11611 0.02481 0.08218 -0.05792 0.08989 141 2PZ 0.05735 0.07990 0.06133 0.03845 0.03017 142 3S -0.08958 -1.16529 -2.15297 -1.13954 -0.78457 143 3PX 0.58997 -0.06827 0.01670 0.25524 0.02320 144 3PY 1.36057 -0.00495 -0.92039 -0.28711 -0.62833 145 3PZ -0.55751 -0.01574 -0.43987 -0.22376 0.02721 146 4XX -0.07783 0.25359 -0.11265 0.00309 0.05391 147 4YY 0.00711 0.01037 0.03194 -0.02852 0.01629 148 4ZZ -0.00320 -0.28479 0.09913 0.07811 -0.03004 149 4XY -0.11452 0.04547 -0.11918 0.12047 0.26694 150 4XZ -0.12433 0.06310 0.00503 0.16792 0.13399 151 4YZ 0.06268 -0.08713 -0.18950 0.08347 0.06499 152 18 H 1S -0.00483 0.01364 -0.20048 -0.03817 -0.19629 153 2S -0.00575 0.01851 -0.26245 -0.06996 -0.33875 154 19 H 1S 0.30700 -0.21131 0.16735 0.17665 0.21081 155 2S 0.68579 -0.20167 0.25679 0.17009 0.31692 156 20 H 1S -0.30014 0.18444 0.20979 0.17538 0.19404 157 2S -0.67090 0.16411 0.31819 0.16193 0.27819 158 21 H 1S -0.00581 0.01410 -0.20800 0.06535 -0.24955 159 2S -0.00477 0.00981 -0.14985 0.14225 -0.27689 160 22 O 1S -0.00964 -0.01136 -0.00242 -0.04404 0.03250 161 2S -0.11471 -0.22100 -0.02039 -0.53959 0.53010 162 2PX 0.06183 -0.02840 -0.10659 -0.01894 -0.04020 163 2PY 0.04040 0.04931 -0.09621 -0.01814 -0.16922 164 2PZ -0.07094 0.08066 0.13163 0.06096 0.02534 165 3S 0.45977 0.60767 0.18751 1.91509 -1.61945 166 3PX -0.34033 0.25270 0.74518 0.25290 0.55807 167 3PY -0.34269 -0.11737 0.48161 -0.36484 0.93832 168 3PZ 0.28525 -0.13372 -0.58841 -0.26304 -0.45597 169 4XX 0.09977 -0.27942 -0.02279 -0.10848 0.10228 170 4YY -0.20145 -0.00277 -0.05542 -0.30803 0.16338 171 4ZZ -0.00718 0.13251 0.05728 0.02913 0.10706 172 4XY -0.02640 0.17172 -0.00651 0.06154 0.09695 173 4XZ -0.06628 -0.03764 0.03668 0.24097 -0.10221 174 4YZ -0.11641 0.32228 -0.06603 0.00640 -0.09292 175 23 O 1S 0.01013 0.01181 -0.00196 -0.04404 0.03355 176 2S 0.12026 0.22632 -0.00899 -0.54097 0.55071 177 2PX -0.06795 0.04278 -0.10123 -0.02046 -0.04079 178 2PY 0.04343 0.03838 0.09448 0.01689 0.16947 179 2PZ 0.07748 -0.09753 0.11683 0.06150 0.02615 180 3S -0.47397 -0.64048 0.15846 1.91700 -1.68878 181 3PX 0.37859 -0.35053 0.69406 0.25605 0.55621 182 3PY -0.36508 -0.06174 -0.45196 0.36817 -0.93601 183 3PZ -0.31592 0.21154 -0.55645 -0.26222 -0.46131 184 4XX -0.09927 0.27666 0.01931 -0.10845 0.11036 185 4YY 0.20413 0.00807 -0.07422 -0.30658 0.16674 186 4ZZ 0.00792 -0.13054 0.03977 0.02752 0.10901 187 4XY -0.02914 0.17134 0.02874 -0.06188 -0.09214 188 4XZ 0.06465 0.03029 0.04033 0.24384 -0.10648 189 4YZ -0.10839 0.31225 0.11370 -0.01035 0.09510 131 132 133 134 135 V V V V V Eigenvalues -- 1.74022 1.76629 1.78313 1.85433 1.86805 1 1 C 1S -0.02315 0.00087 0.00766 0.01737 0.00578 2 2S -0.23438 0.09291 0.10764 0.01984 0.04750 3 2PX -0.01688 0.03238 -0.08637 -0.05188 -0.00966 4 2PY -0.02002 -0.02165 -0.12850 0.09011 0.05057 5 2PZ -0.03434 -0.09772 0.08698 0.04918 -0.03541 6 3S 2.05523 0.16333 -0.44428 -1.20965 -0.22323 7 3PX 0.42947 0.19820 -0.05850 -0.27590 0.15359 8 3PY -0.18323 -0.15757 0.27010 0.47610 -0.26081 9 3PZ -1.33128 -0.32416 0.34594 0.59153 -0.07702 10 4XX 0.06800 0.09231 0.05790 0.08780 0.05981 11 4YY 0.00704 -0.08703 -0.09631 -0.12719 0.07266 12 4ZZ -0.04377 -0.01926 0.05988 0.00306 -0.14053 13 4XY 0.03559 0.09031 -0.11974 0.03494 0.02929 14 4XZ 0.02273 0.07436 -0.17486 -0.11436 0.10088 15 4YZ 0.01631 -0.16909 0.00350 0.02385 0.00311 16 2 C 1S 0.02240 0.00120 0.00743 -0.01735 0.00622 17 2S 0.22931 0.09567 0.10188 -0.01876 0.04856 18 2PX 0.01950 0.03225 -0.08662 0.05122 -0.00895 19 2PY -0.01580 0.02327 0.12585 0.09013 -0.05332 20 2PZ 0.03607 -0.09671 0.08921 -0.04857 -0.03549 21 3S -2.02660 0.13047 -0.42506 1.20867 -0.26251 22 3PX -0.43850 0.18983 -0.05870 0.27327 0.13649 23 3PY -0.21966 0.16099 -0.27500 0.49059 0.25266 24 3PZ 1.32067 -0.30179 0.33730 -0.58648 -0.04819 25 4XX -0.07512 0.09438 0.05709 -0.08709 0.06065 26 4YY -0.01683 -0.09255 -0.09459 0.12765 0.06994 27 4ZZ 0.06040 -0.01606 0.05933 -0.00401 -0.13883 28 4XY 0.03665 -0.08959 0.12449 0.03053 -0.02990 29 4XZ -0.01742 0.07080 -0.17216 0.11718 0.09955 30 4YZ 0.01706 0.16886 -0.00754 0.02501 -0.00012 31 3 C 1S -0.02518 0.00621 -0.01211 -0.00082 -0.00054 32 2S -0.43729 0.36127 -0.10797 -0.20184 0.09077 33 2PX -0.06354 0.10617 0.10209 0.03434 0.06976 34 2PY -0.12203 0.13865 -0.02414 -0.07666 0.10581 35 2PZ 0.13253 -0.15658 -0.06182 0.06730 0.01603 36 3S 1.00927 -0.81052 0.56847 -0.32040 -0.10577 37 3PX -0.62907 -0.27205 -0.11893 -0.26192 -0.35599 38 3PY 0.71494 -0.86696 0.59838 -0.49029 -0.23146 39 3PZ 0.74775 0.06240 0.30114 -0.63053 0.04657 40 4XX -0.10100 0.01254 0.01236 -0.30546 0.05850 41 4YY -0.02692 -0.05002 0.02252 0.17177 -0.09121 42 4ZZ 0.07640 0.01991 -0.01586 0.14473 0.07470 43 4XY -0.08982 -0.16241 -0.11220 -0.08141 -0.13214 44 4XZ -0.04704 0.08637 0.09702 -0.15408 0.10116 45 4YZ 0.07484 0.06288 0.18055 -0.40307 -0.12403 46 4 C 1S -0.12303 -0.00900 0.00579 0.01233 -0.00349 47 2S -1.56463 -0.23281 -0.00697 -0.11568 -0.14670 48 2PX 0.16744 -0.03408 -0.06632 0.00922 0.01665 49 2PY 0.05835 -0.19400 -0.11670 -0.03119 -0.05833 50 2PZ -0.04151 0.02623 0.05419 -0.13624 0.02402 51 3S 5.06473 0.65436 -0.11144 0.15302 0.40327 52 3PX -0.45532 -0.13292 0.11209 0.57273 -0.02870 53 3PY 1.02048 0.26375 0.02303 0.20049 -0.00058 54 3PZ 0.13337 0.17806 -0.20172 1.29413 0.11527 55 4XX 0.01238 -0.05952 -0.12729 0.19275 -0.01383 56 4YY 0.03492 0.15722 0.28057 -0.04874 0.07167 57 4ZZ -0.11018 -0.07918 -0.15044 -0.12373 -0.03428 58 4XY 0.12194 -0.33680 0.06776 0.02014 -0.13414 59 4XZ 0.15282 -0.07649 0.22084 -0.21326 0.07444 60 4YZ -0.00018 0.21027 0.07126 0.25351 -0.03180 61 5 C 1S 0.12267 -0.00866 0.00607 -0.01252 -0.00254 62 2S 1.56088 -0.22828 -0.00292 0.11398 -0.13698 63 2PX -0.16953 -0.03779 -0.06819 -0.00836 0.01370 64 2PY 0.06276 0.19348 0.11485 -0.03344 0.05837 65 2PZ 0.04225 0.02930 0.05552 0.13583 0.02319 66 3S -5.05727 0.65226 -0.12198 -0.14634 0.37705 67 3PX 0.43645 -0.13236 0.11383 -0.57598 -0.00847 68 3PY 1.01658 -0.26256 -0.01434 0.21470 0.00197 69 3PZ -0.12569 0.17790 -0.20061 -1.28961 0.14196 70 4XX -0.01249 -0.06564 -0.12717 -0.19139 -0.01363 71 4YY -0.02847 0.16738 0.28111 0.04128 0.07246 72 4ZZ 0.10385 -0.08269 -0.15121 0.13009 -0.03496 73 4XY 0.12860 0.33674 -0.07517 0.01558 0.13020 74 4XZ -0.15411 -0.07176 0.22004 0.21202 0.07254 75 4YZ -0.01873 -0.20603 -0.06176 0.25360 0.03028 76 6 C 1S 0.02582 0.00719 -0.01216 0.00091 -0.00029 77 2S 0.45389 0.37405 -0.10832 0.20405 0.09211 78 2PX 0.06720 0.10710 0.10262 -0.03322 0.07258 79 2PY -0.11709 -0.13622 0.02441 -0.07762 -0.10721 80 2PZ -0.14007 -0.16024 -0.06224 -0.06696 0.01518 81 3S -1.06066 -0.85895 0.57838 0.31501 -0.12533 82 3PX 0.64641 -0.27679 -0.11747 0.26302 -0.36536 83 3PY 0.73475 0.87923 -0.60011 -0.49168 0.24992 84 3PZ -0.72142 0.07247 0.29717 0.62244 0.02961 85 4XX 0.09733 0.01168 0.01081 0.30827 0.05287 86 4YY 0.03242 -0.04507 0.02736 -0.16357 -0.09343 87 4ZZ -0.08159 0.01653 -0.01947 -0.15456 0.08266 88 4XY -0.08399 0.16098 0.10900 -0.07698 0.13380 89 4XZ 0.04018 0.08884 0.10029 0.15831 0.10026 90 4YZ 0.06783 -0.06315 -0.17998 -0.39915 0.12867 91 7 H 1S 0.11572 0.24604 -0.19365 -0.13311 0.16173 92 2S 0.30115 0.09910 -0.09330 -0.20587 0.10180 93 8 H 1S -0.12124 0.24515 -0.19457 0.13437 0.15656 94 2S -0.30813 0.09502 -0.09445 0.20783 0.09398 95 9 H 1S 0.09302 -0.06583 0.07209 -0.17290 0.05306 96 2S 0.15493 -0.23972 0.16334 -0.15803 -0.08191 97 10 H 1S -0.44235 -0.06187 0.03910 -0.18578 -0.11372 98 2S -0.21822 -0.03099 -0.00254 -0.31731 -0.01477 99 11 H 1S 0.44558 -0.06053 0.04049 0.18368 -0.11544 100 2S 0.22041 -0.03162 -0.00329 0.31747 -0.02171 101 12 H 1S -0.09436 -0.06505 0.07090 0.17348 0.05103 102 2S -0.15073 -0.23937 0.15977 0.15582 -0.08878 103 13 H 1S 0.39693 -0.01861 -0.00650 -0.31458 0.02740 104 2S 0.31599 -0.02089 -0.04061 -0.40953 -0.00127 105 14 H 1S -0.40345 -0.01921 -0.00746 0.31377 0.01820 106 2S -0.31621 -0.02095 -0.04170 0.40926 -0.01060 107 15 C 1S 0.00232 0.00333 -0.04330 -0.00039 -0.03278 108 2S 0.02979 0.03878 -0.66067 -0.00393 -0.31437 109 2PX -0.00140 0.06501 -0.06129 -0.00023 -0.06912 110 2PY -0.01937 -0.00076 0.00030 -0.00174 -0.00193 111 2PZ 0.00519 -0.06890 -0.01206 -0.00020 0.00029 112 3S -0.13455 0.38978 2.16471 0.01507 1.06078 113 3PX -0.02635 -0.06034 0.52570 0.00536 0.67175 114 3PY 0.00119 -0.00271 0.00755 -0.00450 -0.00068 115 3PZ 0.01676 -0.01627 -0.59031 -0.00092 0.04270 116 4XX 0.00183 -0.14720 0.12517 0.00145 0.24062 117 4YY -0.00999 0.27778 0.01176 -0.00216 -0.42897 118 4ZZ 0.00673 -0.12103 -0.11835 0.00108 0.22605 119 4XY 0.03157 -0.00313 0.00199 -0.01014 0.00471 120 4XZ -0.00149 0.18230 -0.18375 -0.00117 -0.21598 121 4YZ -0.00353 0.00460 0.00018 -0.03910 -0.00490 122 16 C 1S 0.02904 -0.00280 0.00514 0.00777 0.01802 123 2S 0.40447 -0.07268 0.03536 0.02419 0.30058 124 2PX 0.11435 0.07871 -0.04904 -0.02960 -0.13462 125 2PY -0.01870 -0.08947 -0.00123 -0.00797 -0.06203 126 2PZ -0.07227 -0.03200 -0.01483 0.02125 0.19390 127 3S -1.23759 -0.36622 0.23092 -0.32991 -0.39198 128 3PX -1.02813 -0.01513 -0.10843 0.24965 0.04599 129 3PY -0.16669 0.57445 -0.22745 -0.07927 0.11256 130 3PZ 0.62462 0.26420 -0.02906 -0.45724 -0.12519 131 4XX -0.03455 0.08010 -0.00201 -0.00627 -0.10350 132 4YY -0.00185 -0.03113 0.02698 0.00366 0.14842 133 4ZZ 0.05939 -0.04243 -0.02030 0.00925 -0.06534 134 4XY 0.07351 -0.19916 0.05413 -0.02869 0.19705 135 4XZ -0.01433 0.09677 -0.08480 -0.00852 0.25382 136 4YZ 0.10168 -0.00075 0.04358 -0.02459 -0.23333 137 17 C 1S -0.03147 -0.00284 0.00492 -0.00734 0.01866 138 2S -0.42689 -0.07251 0.03044 -0.01619 0.30459 139 2PX -0.11666 0.07661 -0.05006 0.02858 -0.13732 140 2PY -0.02933 0.08816 0.00202 -0.00659 0.05175 141 2PZ 0.06885 -0.02957 -0.01468 -0.01852 0.19573 142 3S 1.32854 -0.38291 0.25009 0.31857 -0.40982 143 3PX 1.03746 0.01366 -0.10691 -0.24787 0.07418 144 3PY -0.09354 -0.55914 0.21870 -0.09177 -0.11919 145 3PZ -0.62654 0.23677 -0.02533 0.45542 -0.14076 146 4XX 0.03094 0.07614 -0.00011 0.00532 -0.10151 147 4YY -0.00366 -0.02774 0.02689 -0.00280 0.14156 148 4ZZ -0.05238 -0.04205 -0.02184 -0.00838 -0.05921 149 4XY 0.05284 0.19774 -0.05237 -0.03090 -0.21150 150 4XZ 0.00680 0.09887 -0.08432 0.01387 0.25440 151 4YZ 0.09678 0.00408 -0.04346 -0.02253 0.24204 152 18 H 1S 0.00806 0.00472 -0.03918 -0.00264 -0.30918 153 2S 0.01430 -0.00357 -0.10477 -0.00198 -0.15276 154 19 H 1S 0.20112 0.13052 -0.11198 -0.05819 0.28549 155 2S 0.44130 0.33247 -0.04104 -0.16860 -0.04852 156 20 H 1S -0.21908 0.12643 -0.11266 0.06244 0.29171 157 2S -0.47088 0.32041 -0.04112 0.17075 -0.05269 158 21 H 1S 0.01026 -0.01451 -0.21595 -0.00130 -0.08660 159 2S 0.00924 -0.07672 -0.15184 0.00012 0.16272 160 22 O 1S -0.00925 0.00124 0.03490 0.00547 0.00769 161 2S -0.21022 0.06858 0.51589 0.06016 0.22520 162 2PX -0.00700 0.00880 -0.00292 -0.00091 0.05235 163 2PY 0.00708 -0.07645 0.00554 0.00023 -0.06142 164 2PZ 0.02808 0.02595 -0.02727 -0.00521 0.02192 165 3S 0.70063 -0.11441 -1.73267 -0.34119 -0.55423 166 3PX 0.08448 0.21129 0.02030 -0.08813 -0.13794 167 3PY -0.07172 0.29099 0.42625 0.04640 0.22453 168 3PZ -0.09203 -0.24453 0.02681 0.04859 -0.07451 169 4XX -0.09964 -0.01779 0.09843 -0.01323 -0.00496 170 4YY -0.04016 -0.05998 0.28091 0.01746 0.08448 171 4ZZ 0.01053 0.12071 -0.04835 0.03190 0.06307 172 4XY 0.04572 0.11379 -0.12114 0.02436 0.00681 173 4XZ 0.01498 -0.03527 -0.18278 -0.02592 0.09843 174 4YZ 0.04508 -0.05469 -0.07069 0.00656 0.13150 175 23 O 1S 0.00686 0.00173 0.03479 -0.00532 0.00864 176 2S 0.16876 0.07703 0.51429 -0.05413 0.23206 177 2PX 0.00976 0.00826 -0.00303 0.00199 0.05117 178 2PY -0.00498 0.07665 -0.00557 0.00145 0.05576 179 2PZ -0.03073 0.02737 -0.02777 0.00542 0.02168 180 3S -0.57697 -0.14363 -1.72812 0.32661 -0.59068 181 3PX -0.12824 0.21159 0.02409 0.08789 -0.14039 182 3PY -0.00176 -0.29222 -0.42407 0.04163 -0.22114 183 3PZ 0.12964 -0.24814 0.02191 -0.05084 -0.07163 184 4XX 0.09003 -0.01687 0.09778 0.01238 -0.00836 185 4YY 0.02703 -0.05710 0.27900 -0.01508 0.10434 186 4ZZ -0.01572 0.12266 -0.04702 -0.03004 0.05338 187 4XY 0.05151 -0.11174 0.12189 0.02442 -0.00176 188 4XZ -0.00706 -0.03789 -0.18143 0.02761 0.10360 189 4YZ 0.03747 0.04932 0.07554 0.00542 -0.13510 136 137 138 139 140 V V V V V Eigenvalues -- 1.88729 1.90084 1.93620 1.96264 1.98262 1 1 C 1S 0.00102 -0.01027 -0.00057 0.00181 -0.00086 2 2S -0.00513 -0.28063 0.04212 -0.14227 -0.03213 3 2PX 0.01191 -0.00251 -0.00464 0.02536 -0.01351 4 2PY 0.07794 0.07114 -0.04964 0.11227 -0.19780 5 2PZ -0.00397 0.05441 -0.00455 0.00212 0.05379 6 3S -0.26504 0.51604 -0.01741 0.21855 0.05140 7 3PX -0.12266 0.11781 0.12621 -0.03728 0.20740 8 3PY -0.06305 -0.04743 -0.05133 -0.09701 0.40576 9 3PZ 0.13255 -0.26833 -0.12702 0.04728 -0.55631 10 4XX -0.04357 -0.23651 -0.00508 0.06432 0.08833 11 4YY -0.01064 0.18447 0.02828 0.19735 0.04812 12 4ZZ 0.06884 -0.03536 -0.02500 -0.24368 -0.15553 13 4XY -0.04867 0.10393 -0.00641 -0.03223 0.08357 14 4XZ 0.03474 -0.20127 0.02228 0.03503 0.06643 15 4YZ 0.05330 -0.11003 -0.03051 0.17399 -0.15864 16 2 C 1S -0.00143 -0.01034 0.00050 0.00187 0.00166 17 2S -0.01116 -0.27993 -0.04513 -0.14328 0.04284 18 2PX -0.01332 -0.00014 0.00542 0.02565 0.01157 19 2PY 0.07222 -0.07547 -0.05104 -0.11099 -0.19733 20 2PZ 0.00733 0.05180 0.00406 0.00151 -0.05767 21 3S 0.28798 0.51710 0.02210 0.22571 -0.08214 22 3PX 0.13569 0.11115 -0.12536 -0.03140 -0.20728 23 3PY -0.04825 0.05876 -0.05315 0.09707 0.39848 24 3PZ -0.15198 -0.26517 0.12471 0.03805 0.57936 25 4XX 0.03085 -0.23780 0.00351 0.06393 -0.08494 26 4YY 0.02180 0.18034 -0.02509 0.20192 -0.03940 27 4ZZ -0.07356 -0.02857 0.02290 -0.24776 0.14441 28 4XY -0.05559 -0.10027 -0.00671 0.02850 0.09082 29 4XZ -0.04694 -0.20110 -0.02367 0.03736 -0.06672 30 4YZ 0.06380 0.10940 -0.03124 -0.16633 -0.16536 31 3 C 1S 0.00550 0.00049 -0.00633 -0.00045 -0.03066 32 2S 0.05931 -0.11282 -0.02536 0.16511 -0.50581 33 2PX 0.03990 -0.02832 -0.01454 -0.00323 0.00530 34 2PY 0.08098 -0.01415 -0.02246 0.11462 -0.12904 35 2PZ 0.01637 -0.05690 0.00297 0.12616 0.05912 36 3S -0.16302 -0.09564 0.27559 -0.15476 1.62978 37 3PX -0.10049 0.11082 0.10576 -0.08203 -0.04927 38 3PY -0.24189 -0.32092 0.04866 0.04042 -0.28574 39 3PZ -0.29562 -0.21475 -0.08300 -0.28680 -0.10975 40 4XX -0.02939 -0.15637 -0.04194 -0.00775 -0.07203 41 4YY -0.14131 0.00301 0.08919 -0.00171 0.41082 42 4ZZ 0.16123 0.08637 -0.04924 0.06904 -0.27814 43 4XY -0.02431 0.05915 -0.01615 -0.19910 0.15331 44 4XZ 0.00778 -0.24375 0.03456 0.06291 0.06106 45 4YZ -0.02617 0.03184 0.04511 -0.28521 0.13335 46 4 C 1S 0.01215 0.02523 0.00061 0.00923 -0.00388 47 2S 0.17413 -0.13641 0.07203 -0.13742 -0.08668 48 2PX -0.05782 0.02153 -0.01677 0.00111 0.04124 49 2PY 0.01297 -0.10863 -0.02818 -0.10300 -0.10490 50 2PZ -0.00340 0.00873 0.01516 0.02214 0.01277 51 3S -0.45097 -0.22407 -0.23295 0.00709 0.19167 52 3PX 0.43278 -0.05845 0.04934 0.18081 -0.31219 53 3PY -0.09497 0.31210 0.11096 0.11426 0.68564 54 3PZ 0.31658 0.08950 -0.08170 0.18066 -0.26879 55 4XX -0.00171 -0.19549 -0.01269 -0.09497 -0.00843 56 4YY 0.01729 0.33150 0.00438 0.25252 -0.03642 57 4ZZ -0.02054 -0.14583 0.00805 -0.14431 0.07150 58 4XY 0.09860 -0.00581 -0.04937 -0.11482 -0.25845 59 4XZ 0.02345 -0.23652 0.00305 0.07598 -0.15540 60 4YZ 0.02383 -0.15465 0.02736 -0.19748 0.11925 61 5 C 1S -0.01040 0.02645 -0.00041 0.00955 0.00294 62 2S -0.18453 -0.11338 -0.07407 -0.13682 0.09446 63 2PX 0.05900 0.01530 0.01740 0.00162 -0.03936 64 2PY 0.02146 0.10827 -0.02668 0.10334 -0.10764 65 2PZ 0.00492 0.01139 -0.01535 0.02309 -0.01096 66 3S 0.44175 -0.29402 0.23190 -0.00635 -0.19565 67 3PX -0.43274 -0.01813 -0.05071 0.17693 0.31766 68 3PY -0.11449 -0.30012 0.10712 -0.11845 0.69149 69 3PZ -0.30860 0.09600 0.08477 0.17023 0.27544 70 4XX -0.01288 -0.19672 0.01195 -0.09753 0.01777 71 4YY 0.00693 0.32864 -0.00252 0.24878 0.01916 72 4ZZ 0.01103 -0.14237 -0.00921 -0.13792 -0.06376 73 4XY 0.10315 -0.00239 -0.04928 0.11297 -0.25156 74 4XZ -0.03510 -0.23208 -0.00601 0.07288 0.17055 75 4YZ 0.03417 0.15830 0.03009 0.20550 0.12614 76 6 C 1S -0.00584 0.00007 0.00649 -0.00086 0.02930 77 2S -0.06571 -0.11586 0.02447 0.16012 0.50166 78 2PX -0.04065 -0.02387 0.01419 -0.00356 0.00000 79 2PY 0.07808 0.00931 -0.02211 -0.11505 -0.13173 80 2PZ -0.02026 -0.05600 -0.00301 0.12517 -0.05918 81 3S 0.16542 -0.06808 -0.27835 -0.13221 -1.58414 82 3PX 0.09809 0.09932 -0.10533 -0.07428 0.03407 83 3PY -0.21439 0.32631 0.04715 -0.04286 -0.29949 84 3PZ 0.27985 -0.23046 0.08127 -0.28776 0.09898 85 4XX 0.02023 -0.15590 0.04116 -0.01018 0.06679 86 4YY 0.13780 -0.00690 -0.09054 -0.00294 -0.41319 87 4ZZ -0.15316 0.09555 0.05167 0.07249 0.28679 88 4XY -0.02680 -0.05256 -0.01353 0.19538 0.16409 89 4XZ -0.02140 -0.23898 -0.03686 0.06166 -0.04580 90 4YZ -0.02220 -0.03595 0.04425 0.28393 0.12576 91 7 H 1S -0.05217 0.04681 0.08384 -0.04372 0.23055 92 2S -0.00414 0.01847 0.04374 -0.01909 0.04235 93 8 H 1S 0.06141 0.04376 -0.08353 -0.04129 -0.23340 94 2S 0.00802 0.01864 -0.04387 -0.01599 -0.04093 95 9 H 1S 0.07205 -0.04963 -0.08350 0.11596 -0.58901 96 2S -0.11724 -0.13550 0.02095 0.01031 -0.12498 97 10 H 1S -0.03926 0.21240 0.01216 -0.09544 0.09024 98 2S -0.13149 -0.00664 0.03875 -0.06929 0.23143 99 11 H 1S 0.04977 0.21074 -0.01086 -0.09192 -0.10738 100 2S 0.12980 -0.01283 -0.03894 -0.06580 -0.22903 101 12 H 1S -0.07527 -0.04536 0.08428 0.11229 0.58814 102 2S 0.10238 -0.14134 -0.02109 0.01104 0.12437 103 13 H 1S -0.12733 0.25520 0.01008 0.20780 0.11440 104 2S -0.08616 0.02550 -0.02742 0.00858 -0.03445 105 14 H 1S 0.14513 0.24560 -0.00708 0.20862 -0.11778 106 2S 0.08748 0.01947 0.02745 0.00944 0.03533 107 15 C 1S -0.00011 0.01178 0.00008 0.00363 0.00172 108 2S -0.00095 0.11350 0.00072 0.11987 0.00833 109 2PX -0.00120 0.00211 0.00150 0.04085 -0.00252 110 2PY 0.03409 -0.00002 -0.35187 0.00128 0.02487 111 2PZ 0.00019 0.00870 -0.00248 0.02006 0.00057 112 3S 0.00570 -0.36239 -0.00305 -0.45954 -0.04210 113 3PX 0.01293 0.09210 -0.00201 -0.24213 0.00726 114 3PY 0.15785 -0.00579 0.26223 -0.00217 -0.05565 115 3PZ 0.00704 0.14970 0.00202 0.11746 0.01905 116 4XX 0.00324 -0.01035 -0.00436 -0.13747 -0.00688 117 4YY -0.00472 0.01255 0.01057 0.05338 0.01035 118 4ZZ 0.00207 -0.00544 -0.00631 0.06571 -0.00329 119 4XY 0.05845 -0.00332 0.54509 -0.00322 -0.05987 120 4XZ -0.00352 -0.05575 0.00603 0.09657 -0.00523 121 4YZ -0.07384 0.00394 -0.46606 0.00119 0.09755 122 16 C 1S 0.00336 0.00055 0.00442 -0.00141 0.01378 123 2S 0.06618 -0.23214 -0.12308 0.13757 0.22863 124 2PX -0.01622 -0.03061 0.08043 0.06421 0.05200 125 2PY 0.18747 -0.01980 -0.04983 0.11109 0.01159 126 2PZ 0.01623 0.00615 -0.05932 -0.05711 0.02820 127 3S 0.40875 0.22302 0.03330 -0.05187 -0.23325 128 3PX 0.34122 -0.07008 -0.06056 0.03680 -0.38671 129 3PY 0.92553 0.04659 0.14419 -0.29867 0.60459 130 3PZ 0.25218 0.16031 0.02223 -0.24115 0.14909 131 4XX -0.03010 0.10212 0.03529 -0.04131 -0.04552 132 4YY 0.07097 0.02030 -0.08981 -0.10105 0.02021 133 4ZZ -0.03894 -0.09713 0.01650 0.14273 0.02042 134 4XY 0.27468 0.04252 -0.05805 -0.01721 0.13050 135 4XZ 0.17378 -0.02726 -0.12221 -0.19136 0.04981 136 4YZ -0.05681 -0.18115 -0.00162 0.24441 0.04143 137 17 C 1S -0.00275 0.00111 -0.00446 -0.00115 -0.01318 138 2S -0.07162 -0.21767 0.12110 0.12968 -0.24748 139 2PX 0.00827 -0.02915 -0.07939 0.06337 -0.03753 140 2PY 0.19335 0.00808 -0.05191 -0.10761 0.01609 141 2PZ -0.00656 0.00795 0.05799 -0.06012 -0.03066 142 3S -0.41147 0.21324 -0.03098 -0.03847 0.18808 143 3PX -0.35137 -0.04375 0.05843 0.02951 0.35632 144 3PY 0.90970 -0.11166 0.14587 0.30394 0.55471 145 3PZ -0.23029 0.16170 -0.01945 -0.23200 -0.11581 146 4XX 0.02817 0.09923 -0.03327 -0.04005 0.05115 147 4YY -0.05724 0.01822 0.08838 -0.09595 -0.01996 148 4ZZ 0.02736 -0.09479 -0.01685 0.13917 -0.02786 149 4XY 0.27103 -0.05854 -0.06135 0.02141 0.11557 150 4XZ -0.16094 -0.02142 0.11947 -0.18673 -0.07141 151 4YZ -0.04002 0.18640 0.00159 -0.25116 0.06859 152 18 H 1S -0.00508 -0.00256 0.00068 -0.00304 0.00457 153 2S -0.00252 -0.00064 0.00038 0.00989 -0.00335 154 19 H 1S 0.31202 0.16404 -0.00929 -0.29939 0.22441 155 2S 0.21909 -0.03239 0.03668 -0.07226 0.19338 156 20 H 1S -0.29003 0.18496 0.00926 -0.30042 -0.18638 157 2S -0.21789 -0.01596 -0.03713 -0.07409 -0.17080 158 21 H 1S 0.00147 0.10415 0.00032 0.07083 0.01444 159 2S 0.00595 0.09786 0.00008 -0.04400 0.01013 160 22 O 1S 0.01943 0.00747 0.02559 -0.00983 0.00192 161 2S 0.04445 -0.03753 -0.16361 -0.17793 -0.04065 162 2PX -0.00470 -0.00931 0.19491 -0.03845 -0.03213 163 2PY 0.21056 0.00732 0.23103 0.04366 0.03859 164 2PZ -0.05503 0.04945 -0.16379 -0.00603 0.00856 165 3S -0.46016 -0.03297 -0.04887 0.55575 0.06725 166 3PX -0.04966 -0.13131 -0.25045 0.10028 -0.03435 167 3PY -0.29300 0.01822 -0.20782 -0.25568 -0.14993 168 3PZ 0.17594 -0.03754 0.20208 0.04297 0.02206 169 4XX -0.08552 0.05126 -0.08016 -0.00280 -0.02125 170 4YY 0.45661 -0.01901 0.18031 -0.05188 0.09192 171 4ZZ -0.26068 -0.02626 -0.08105 -0.04911 -0.05881 172 4XY -0.25027 0.05760 0.18076 -0.04188 -0.08648 173 4XZ 0.17634 -0.05584 -0.08490 0.02701 0.05296 174 4YZ 0.13250 0.05184 -0.15468 0.01353 0.08122 175 23 O 1S -0.01875 0.00924 -0.02554 -0.00986 -0.00084 176 2S -0.03720 -0.02963 0.16190 -0.18272 -0.00035 177 2PX 0.00525 -0.00687 -0.19760 -0.03772 0.02083 178 2PY 0.21185 -0.02322 0.22631 -0.04496 0.03098 179 2PZ 0.06133 0.04337 0.16739 -0.00625 0.00394 180 3S 0.43632 -0.08439 0.05139 0.56791 -0.00075 181 3PX 0.03864 -0.14434 0.25233 0.09963 0.04099 182 3PY -0.30056 0.00016 -0.20131 0.25783 -0.14207 183 3PZ -0.18543 -0.01987 -0.20469 0.04435 -0.04542 184 4XX 0.09174 0.04710 0.07769 -0.00497 0.02434 185 4YY -0.46081 0.01548 -0.17410 -0.05326 -0.10779 186 4ZZ 0.26464 -0.04553 0.07660 -0.04768 0.05885 187 4XY -0.24666 -0.04011 0.18229 0.03886 -0.09577 188 4XZ -0.18011 -0.04624 0.08790 0.02557 -0.07242 189 4YZ 0.11200 -0.05776 -0.15799 -0.01337 0.07107 141 142 143 144 145 V V V V V Eigenvalues -- 1.98455 2.00532 2.02010 2.02698 2.06541 1 1 C 1S -0.01094 0.01595 0.01073 0.00338 -0.00699 2 2S -0.12649 0.05252 0.52814 0.05135 -0.19510 3 2PX 0.03167 0.06969 0.05234 0.01837 -0.02710 4 2PY -0.00192 -0.10750 -0.09710 -0.03066 -0.02568 5 2PZ 0.01407 -0.02686 -0.16467 -0.00254 0.05783 6 3S 0.39256 -0.57042 -1.79109 -0.08060 -0.13246 7 3PX -0.03586 -0.10003 -0.34905 0.01439 0.14665 8 3PY 0.05212 0.07484 0.82529 -0.04663 -0.04022 9 3PZ -0.23172 0.19249 0.83611 -0.03976 -0.24140 10 4XX -0.08541 0.24997 -0.00664 0.08772 -0.14865 11 4YY -0.01497 -0.11697 0.11580 -0.08257 -0.02527 12 4ZZ 0.07724 -0.05944 -0.12330 0.01283 0.15595 13 4XY 0.05087 0.17406 -0.06834 0.06294 0.09514 14 4XZ 0.03561 0.12012 0.06633 0.05069 -0.03126 15 4YZ -0.02680 -0.23906 -0.10107 -0.01944 -0.34253 16 2 C 1S -0.01058 0.01554 -0.01128 0.00412 -0.00723 17 2S -0.11649 0.03289 -0.52377 0.08587 -0.20493 18 2PX 0.03308 0.06596 -0.05243 0.02119 -0.02737 19 2PY -0.01515 0.10125 -0.10239 0.03890 0.02352 20 2PZ 0.00679 -0.01876 0.16304 -0.01229 0.05985 21 3S 0.37326 -0.50223 1.81715 -0.20157 -0.08827 22 3PX -0.05367 -0.08612 0.34367 -0.01005 0.15285 23 3PY -0.02167 -0.03643 0.83935 -0.01346 0.05414 24 3PZ -0.17521 0.16357 -0.83434 0.01767 -0.26272 25 4XX -0.09091 0.24862 0.00209 0.08806 -0.14408 26 4YY -0.01933 -0.13087 -0.11359 -0.07633 -0.03683 27 4ZZ 0.08901 -0.04410 0.12282 0.00466 0.16408 28 4XY -0.04293 -0.17365 -0.06361 -0.05936 -0.09664 29 4XZ 0.02706 0.11194 -0.06796 0.05267 -0.03571 30 4YZ 0.01257 0.23114 -0.11785 0.02672 0.33851 31 3 C 1S 0.01962 -0.00987 -0.01195 0.00066 -0.00315 32 2S 0.15433 -0.52556 0.17053 -0.05706 -0.39818 33 2PX -0.04496 -0.00243 0.15260 -0.02998 0.14897 34 2PY -0.03466 -0.12145 0.05213 -0.01841 -0.12800 35 2PZ -0.03406 -0.00145 -0.12296 0.01711 -0.19056 36 3S -0.75499 1.07562 -0.56665 0.03921 0.43495 37 3PX 0.22519 -0.08996 -0.55950 -0.01677 -0.27659 38 3PY -0.13766 0.60018 -0.66761 0.00311 0.29403 39 3PZ 0.16477 0.00796 0.02733 0.04494 0.13641 40 4XX -0.00802 0.08496 -0.21322 0.01157 -0.17080 41 4YY 0.06190 -0.10846 0.15294 0.01682 -0.04576 42 4ZZ -0.06681 0.04825 0.03668 -0.01984 0.20173 43 4XY 0.03664 -0.07377 -0.30371 -0.02911 -0.12063 44 4XZ -0.14117 -0.06384 0.13489 -0.05526 0.01615 45 4YZ 0.02755 -0.02651 0.14399 -0.02931 0.03108 46 4 C 1S 0.00561 0.01466 -0.01566 -0.00540 -0.00217 47 2S -0.11659 -0.01376 0.38420 -0.12276 0.29677 48 2PX -0.01777 0.05721 -0.21349 0.05926 -0.01307 49 2PY -0.04085 0.02670 -0.02948 -0.01261 0.11589 50 2PZ -0.02440 -0.02134 0.10010 -0.00484 0.07231 51 3S 0.22666 -0.39510 0.09389 0.13122 -0.18068 52 3PX -0.17192 0.12520 0.58282 -0.18493 0.27041 53 3PY 0.05518 -0.00380 0.00217 0.01868 -0.25242 54 3PZ 0.01264 0.01556 0.38855 0.00996 -0.04428 55 4XX -0.06836 0.08122 -0.01467 0.06835 0.12138 56 4YY 0.11073 0.05701 0.09956 -0.02945 -0.18334 57 4ZZ -0.04032 -0.11321 -0.12015 -0.04072 0.05257 58 4XY 0.07822 0.06437 0.12229 0.01742 -0.12860 59 4XZ -0.19084 -0.04861 0.26415 -0.03928 0.18827 60 4YZ 0.05021 -0.16040 0.27129 -0.02062 -0.18134 61 5 C 1S 0.00554 0.01584 0.01492 -0.00666 -0.00186 62 2S -0.10654 -0.02217 -0.39710 -0.10150 0.29030 63 2PX -0.02417 0.06532 0.21513 0.04646 -0.00793 64 2PY 0.03178 -0.02836 -0.02229 0.01518 -0.11701 65 2PZ -0.02378 -0.02627 -0.10153 0.00188 0.06920 66 3S 0.21414 -0.42538 -0.06750 0.14908 -0.18656 67 3PX -0.13308 0.10958 -0.60776 -0.15343 0.25747 68 3PY 0.00801 0.01796 -0.00542 -0.02633 0.25510 69 3PZ 0.04102 0.00207 -0.38731 0.03258 -0.05233 70 4XX -0.06486 0.08155 0.01224 0.06867 0.11930 71 4YY 0.11403 0.04803 -0.10324 -0.02362 -0.18748 72 4ZZ -0.04955 -0.10397 0.12492 -0.04913 0.05964 73 4XY -0.10255 -0.06102 0.12187 -0.02266 0.13141 74 4XZ -0.17198 -0.06020 -0.27432 -0.02301 0.18448 75 4YZ -0.04206 0.17600 0.25505 0.00259 0.18326 76 6 C 1S 0.02205 -0.00903 0.01314 -0.00031 -0.00352 77 2S 0.19891 -0.52497 -0.14555 -0.05051 -0.40905 78 2PX -0.04320 -0.00966 -0.15897 -0.02025 0.14594 79 2PY 0.02326 0.12064 0.04519 0.01582 0.13390 80 2PZ -0.04051 0.00482 0.12764 0.00965 -0.18695 81 3S -0.89850 1.08186 0.49771 0.00847 0.47241 82 3PX 0.22029 -0.05776 0.58161 -0.05575 -0.26822 83 3PY 0.10630 -0.63231 -0.63001 0.04013 -0.31464 84 3PZ 0.18076 -0.00647 -0.03724 0.04739 0.13707 85 4XX -0.00434 0.09546 0.21863 -0.00175 -0.17013 86 4YY 0.02682 -0.12170 -0.15378 0.02893 -0.04437 87 4ZZ -0.04037 0.05092 -0.04113 -0.01908 0.20023 88 4XY -0.01367 0.06597 -0.30170 0.04931 0.11299 89 4XZ -0.14355 -0.06913 -0.14577 -0.04548 0.01552 90 4YZ -0.01513 0.03155 0.14006 0.02148 -0.03486 91 7 H 1S 0.01828 0.25870 0.03327 0.06149 0.20936 92 2S -0.01311 -0.09573 -0.29258 0.03536 0.07147 93 8 H 1S -0.00218 0.25372 -0.04300 0.06375 0.20978 94 2S -0.01865 -0.08205 0.29705 0.01344 0.07621 95 9 H 1S 0.02006 0.09388 -0.19007 0.00191 0.05600 96 2S 0.02521 0.10629 -0.17136 -0.03049 0.00036 97 10 H 1S 0.16449 -0.00373 -0.16648 -0.00065 -0.24325 98 2S -0.02647 0.01079 -0.15645 0.06361 0.00588 99 11 H 1S 0.15121 0.00387 0.17567 -0.01148 -0.23965 100 2S -0.05048 0.01450 0.15993 0.05582 0.00998 101 12 H 1S 0.07337 0.11040 0.18676 -0.01276 0.05569 102 2S 0.03701 0.11455 0.16551 -0.04214 0.00280 103 13 H 1S 0.01357 0.18631 -0.04206 -0.00750 0.06387 104 2S -0.03661 0.01058 -0.17466 0.03228 -0.02450 105 14 H 1S 0.00258 0.18468 0.03404 -0.00799 0.06536 106 2S -0.03290 0.01689 0.17638 0.02091 -0.02045 107 15 C 1S -0.03943 0.00886 -0.00190 -0.05080 -0.02348 108 2S -0.17143 0.06041 -0.00647 -0.09688 -0.09672 109 2PX 0.07262 -0.08016 0.00492 0.11435 0.01971 110 2PY 0.00074 0.00193 0.07189 -0.00092 0.00101 111 2PZ -0.00163 -0.02575 -0.00406 -0.15078 0.01644 112 3S 0.95065 -0.49711 0.06960 1.61131 0.52913 113 3PX -0.04153 -0.64185 0.01131 -0.08867 0.58519 114 3PY -0.00012 -0.00050 -0.03880 0.00327 -0.00065 115 3PZ -0.30581 -0.54248 -0.00162 -0.33828 0.40004 116 4XX 0.09120 0.33697 0.00057 0.16087 -0.19727 117 4YY -0.26371 -0.08557 -0.00336 -0.11304 -0.08551 118 4ZZ 0.16837 -0.25559 0.00472 -0.00548 0.27344 119 4XY -0.00057 -0.00176 -0.10880 0.00275 -0.00277 120 4XZ 0.10185 0.03495 0.00754 0.27363 0.07991 121 4YZ 0.00085 0.00318 0.04531 -0.00160 -0.00294 122 16 C 1S -0.01127 0.00710 0.00559 0.00810 0.00573 123 2S 0.16288 0.14373 0.20488 0.27723 0.23086 124 2PX -0.16401 0.02426 0.02847 0.03738 -0.01383 125 2PY 0.07938 -0.07188 0.00778 0.27026 0.05243 126 2PZ 0.03889 0.00444 0.07199 0.06725 0.03365 127 3S 0.71575 -0.44577 -0.93415 -0.16998 -0.16801 128 3PX 0.32194 -0.08309 0.49613 -0.17150 0.11891 129 3PY -0.67956 0.11480 -0.33921 -0.22776 -0.22252 130 3PZ -0.23080 -0.26341 -0.80336 0.04446 -0.30431 131 4XX -0.05321 -0.09223 0.02962 0.33319 -0.08724 132 4YY -0.06388 0.20352 -0.01266 -0.46353 -0.02113 133 4ZZ 0.15144 -0.18742 -0.07808 0.17823 0.07167 134 4XY -0.18121 0.01556 -0.01326 0.11471 -0.03875 135 4XZ 0.26337 -0.10797 -0.15625 -0.04248 -0.14931 136 4YZ 0.28812 0.07843 -0.05692 -0.19129 0.11773 137 17 C 1S -0.01258 0.00654 -0.00562 0.00858 0.00599 138 2S 0.14757 0.12577 -0.19781 0.29153 0.22843 139 2PX -0.16620 0.02073 -0.02872 0.04290 -0.01507 140 2PY -0.08045 0.07181 -0.01015 -0.27014 -0.05227 141 2PZ 0.03707 0.00145 -0.06820 0.06763 0.03135 142 3S 0.72142 -0.38613 0.95399 -0.24038 -0.15521 143 3PX 0.35732 -0.09608 -0.50113 -0.14483 0.10414 144 3PY 0.73665 -0.12197 -0.33398 0.25206 0.21972 145 3PZ -0.24630 -0.23021 0.82120 -0.00682 -0.28231 146 4XX -0.05294 -0.09056 -0.00121 0.33631 -0.08785 147 4YY -0.05525 0.20446 -0.02550 -0.46985 -0.01814 148 4ZZ 0.14088 -0.18664 0.09590 0.17658 0.07161 149 4XY 0.18803 -0.01634 -0.01924 -0.10546 0.03876 150 4XZ 0.26068 -0.10167 0.16635 -0.05888 -0.13977 151 4YZ -0.28367 -0.07392 -0.03960 0.18239 -0.12335 152 18 H 1S -0.19441 0.40446 -0.01326 -0.16160 -0.45639 153 2S 0.03838 0.26807 -0.00822 -0.04493 -0.09353 154 19 H 1S -0.41751 -0.05552 -0.08967 0.24032 -0.19840 155 2S -0.31001 0.05376 -0.24377 -0.09900 -0.09496 156 20 H 1S -0.43695 -0.05401 0.10966 0.23331 -0.19458 157 2S -0.32789 0.05970 0.23632 -0.11528 -0.08832 158 21 H 1S -0.24520 -0.35956 -0.00902 -0.45459 0.16888 159 2S -0.18050 -0.16664 -0.00330 -0.18775 0.18371 160 22 O 1S -0.00891 -0.01316 0.00631 0.02776 -0.00356 161 2S 0.47023 -0.16121 0.23073 0.25415 0.13262 162 2PX 0.12646 -0.06974 -0.01468 -0.23536 0.04346 163 2PY -0.08025 0.01126 -0.08201 -0.04651 -0.01635 164 2PZ -0.10972 -0.09689 -0.04183 0.11767 0.08216 165 3S -0.81986 0.56881 -0.80652 -0.96046 -0.18207 166 3PX -0.12149 0.24351 -0.13262 0.41426 -0.08233 167 3PY 0.06900 -0.16208 0.20693 0.38018 0.02591 168 3PZ 0.18594 0.30010 0.13790 -0.16896 -0.25087 169 4XX -0.00718 -0.08882 0.05541 0.00582 0.00891 170 4YY 0.15486 -0.08559 0.03786 0.05171 0.07183 171 4ZZ 0.01217 0.07261 0.02695 0.10862 -0.06476 172 4XY -0.09574 -0.18873 -0.00543 -0.21153 0.04561 173 4XZ 0.18982 0.05298 0.06226 -0.03135 -0.01389 174 4YZ -0.00896 -0.24177 0.00527 0.05385 0.16286 175 23 O 1S -0.00887 -0.01340 -0.00380 0.02804 -0.00357 176 2S 0.47662 -0.17172 -0.19788 0.26977 0.12481 177 2PX 0.12809 -0.06855 0.00502 -0.23568 0.04211 178 2PY 0.08697 -0.01438 -0.07787 0.04908 0.01266 179 2PZ -0.10945 -0.09587 0.05020 0.11510 0.08417 180 3S -0.83858 0.60436 0.69413 -1.01129 -0.16206 181 3PX -0.12091 0.24941 0.14260 0.40751 -0.07817 182 3PY -0.08803 0.16817 0.17292 -0.38862 -0.01667 183 3PZ 0.18471 0.29622 -0.15511 -0.16527 -0.25515 184 4XX -0.00547 -0.09364 -0.04774 0.00616 0.00843 185 4YY 0.14890 -0.09123 -0.02834 0.05792 0.07430 186 4ZZ 0.01737 0.07769 -0.02497 0.10979 -0.06977 187 4XY 0.08482 0.18618 0.00045 0.21056 -0.04654 188 4XZ 0.18605 0.05164 -0.06390 -0.02307 -0.01502 189 4YZ 0.01972 0.23999 -0.00717 -0.05467 -0.16210 146 147 148 149 150 V V V V V Eigenvalues -- 2.08437 2.11812 2.14654 2.15144 2.19100 1 1 C 1S 0.02466 0.01694 0.00390 0.00462 0.00307 2 2S 0.18022 0.51756 0.29262 0.14321 0.09398 3 2PX -0.02459 -0.00408 0.01296 -0.00984 -0.05085 4 2PY -0.06092 -0.18681 -0.03678 -0.02575 -0.03544 5 2PZ -0.00892 -0.04984 -0.14751 -0.01956 0.04848 6 3S -1.05104 -0.59217 -0.60251 0.06259 -0.64477 7 3PX -0.13728 -0.02468 -0.00929 0.02128 -0.13480 8 3PY -0.06383 0.23417 -0.03683 0.07380 0.26593 9 3PZ 0.45974 0.34833 0.22629 0.07509 0.04580 10 4XX 0.07904 0.23651 0.02398 0.06136 -0.24296 11 4YY 0.05931 -0.30064 0.09551 -0.05827 -0.01312 12 4ZZ -0.13385 0.09093 -0.07048 0.00277 0.18117 13 4XY 0.02766 0.02175 0.12961 -0.07011 0.20175 14 4XZ 0.25616 -0.03692 0.24912 -0.10357 0.00679 15 4YZ -0.09593 0.10482 0.09260 0.10286 -0.00926 16 2 C 1S 0.02463 0.01684 -0.00257 0.00492 -0.00336 17 2S 0.18509 0.51850 -0.26467 0.17593 -0.09880 18 2PX -0.02423 -0.00467 -0.01498 -0.00783 0.05198 19 2PY 0.06191 0.18792 -0.03266 0.02928 -0.03629 20 2PZ -0.01041 -0.04912 0.14400 -0.03762 -0.04892 21 3S -1.07521 -0.59879 0.57524 0.00625 0.65191 22 3PX -0.14534 -0.02692 0.01327 0.02159 0.13405 23 3PY 0.05030 -0.24027 -0.03717 -0.06839 0.27173 24 3PZ 0.47368 0.35324 -0.20524 0.09514 -0.04874 25 4XX 0.07949 0.24000 -0.01213 0.06296 0.23966 26 4YY 0.05840 -0.29690 -0.10455 -0.04300 0.01748 27 4ZZ -0.13299 0.08476 0.06952 -0.00803 -0.18235 28 4XY -0.03140 -0.01448 0.14127 0.05791 0.20144 29 4XZ 0.25981 -0.03311 -0.25408 -0.07128 -0.00393 30 4YZ 0.10114 -0.11130 0.07338 -0.11496 -0.00435 31 3 C 1S -0.02086 0.00276 0.02603 -0.00184 -0.01123 32 2S -0.45940 -0.12327 0.27949 0.16901 0.13449 33 2PX -0.00196 -0.08217 -0.05513 -0.02799 0.01838 34 2PY -0.03513 -0.04831 -0.06237 0.05779 0.08110 35 2PZ 0.04822 0.12310 -0.06188 0.04425 0.01926 36 3S 1.48588 0.30767 -1.14536 -0.12870 -0.07774 37 3PX 0.10856 -0.13348 0.32204 -0.03409 -0.29694 38 3PY 0.87804 0.07102 -0.04789 -0.30318 -0.29632 39 3PZ 0.28571 0.04018 0.37575 -0.12724 -0.19007 40 4XX 0.32542 0.11067 -0.10744 -0.06329 0.02752 41 4YY -0.27884 0.01702 0.09637 0.06981 0.13089 42 4ZZ 0.03259 -0.12299 -0.03178 -0.04734 -0.15370 43 4XY 0.12235 0.02477 0.03907 0.04179 -0.15441 44 4XZ 0.04628 -0.05835 -0.28134 0.03526 0.03496 45 4YZ 0.11852 0.02676 0.26211 -0.01822 -0.16118 46 4 C 1S 0.02511 -0.00248 -0.00051 -0.00943 -0.00988 47 2S -0.18363 -0.20070 0.10789 0.01481 -0.10897 48 2PX 0.09960 0.03681 -0.04487 -0.03721 -0.00151 49 2PY -0.03292 -0.03349 0.05965 -0.01026 -0.02836 50 2PZ -0.09045 -0.00386 0.01109 0.00258 0.02866 51 3S -0.46633 0.19257 0.04420 0.12435 0.57916 52 3PX -0.13438 -0.00504 -0.06730 0.04777 0.07688 53 3PY 0.06855 0.05569 -0.15319 0.05406 0.18583 54 3PZ -0.37566 0.35642 0.09062 0.16074 -0.04365 55 4XX -0.12233 0.37139 0.06594 0.04189 -0.04332 56 4YY 0.19155 0.04786 0.08418 -0.03790 -0.00155 57 4ZZ 0.00943 -0.41078 -0.18037 -0.03981 0.06922 58 4XY 0.24024 -0.04340 0.21866 -0.07254 -0.06893 59 4XZ -0.02487 -0.15175 -0.09252 -0.00209 0.18544 60 4YZ 0.20204 -0.23602 0.10645 -0.04268 -0.08355 61 5 C 1S 0.02473 -0.00266 -0.00002 -0.00882 0.00985 62 2S -0.18376 -0.19994 -0.10283 0.03641 0.11011 63 2PX 0.09728 0.03489 0.04104 -0.04274 0.00133 64 2PY 0.03421 0.03302 0.06053 0.00235 -0.02778 65 2PZ -0.08926 -0.00346 -0.01150 0.00358 -0.02887 66 3S -0.44413 0.20433 -0.04897 0.09258 -0.57855 67 3PX -0.13564 -0.00572 0.08024 0.04733 -0.08094 68 3PY -0.06618 -0.05987 -0.16064 -0.03062 0.18536 69 3PZ -0.36892 0.36490 -0.07334 0.16735 0.04202 70 4XX -0.11831 0.37207 -0.06314 0.04671 0.03533 71 4YY 0.19428 0.04403 -0.08599 -0.02729 0.00262 72 4ZZ 0.00230 -0.40803 0.17578 -0.05964 -0.06258 73 4XY -0.24678 0.04536 0.22573 0.04712 -0.06830 74 4XZ -0.02713 -0.15566 0.09571 -0.01311 -0.18676 75 4YZ -0.20141 0.23832 0.10671 0.03082 -0.08660 76 6 C 1S -0.02018 0.00346 -0.02769 0.00075 0.01143 77 2S -0.44901 -0.11713 -0.27125 0.19473 -0.13361 78 2PX -0.00277 -0.08272 0.05294 -0.03278 -0.01846 79 2PY 0.03433 0.04652 -0.07134 -0.05078 0.08205 80 2PZ 0.04695 0.12251 0.06818 0.03556 -0.01933 81 3S 1.44558 0.27851 1.18553 -0.23727 0.06681 82 3PX 0.11545 -0.13192 -0.33507 0.00249 0.30137 83 3PY -0.86381 -0.06299 -0.01253 0.29964 -0.29526 84 3PZ 0.27884 0.04591 -0.39153 -0.08010 0.18562 85 4XX 0.32368 0.10804 0.10366 -0.07528 -0.03008 86 4YY -0.27560 0.01825 -0.09861 0.07830 -0.12549 87 4ZZ 0.02964 -0.12225 0.03243 -0.04926 0.15069 88 4XY -0.11731 -0.02466 0.02799 -0.04821 -0.14854 89 4XZ 0.04220 -0.06141 0.28296 0.00090 -0.03768 90 4YZ -0.12784 -0.02958 0.25961 -0.01191 -0.16152 91 7 H 1S 0.20927 -0.08704 0.14110 -0.12584 0.00962 92 2S -0.10507 -0.04488 -0.00306 -0.00087 -0.01989 93 8 H 1S 0.21060 -0.08615 -0.15106 -0.10913 -0.00683 94 2S -0.10882 -0.04770 0.00309 -0.00088 0.02152 95 9 H 1S 0.19775 -0.05703 0.02783 -0.09964 -0.10854 96 2S 0.20576 -0.00642 0.15723 -0.10522 -0.09753 97 10 H 1S 0.28894 -0.18196 0.08734 -0.07347 -0.13429 98 2S 0.10229 -0.04172 -0.10031 -0.05421 0.03552 99 11 H 1S 0.28869 -0.18136 -0.09542 -0.05984 0.13966 100 2S 0.09920 -0.04522 0.09389 -0.06593 -0.03520 101 12 H 1S 0.19643 -0.05746 -0.04370 -0.09531 0.10818 102 2S 0.20445 -0.00622 -0.17340 -0.08594 0.09871 103 13 H 1S -0.13489 0.38203 -0.07249 0.06102 0.06939 104 2S -0.04685 0.02648 0.01688 0.06657 0.06222 105 14 H 1S -0.13502 0.38069 0.08098 0.04939 -0.07561 106 2S -0.04803 0.02410 -0.00578 0.06537 -0.06278 107 15 C 1S -0.00556 -0.00184 0.00042 0.01084 0.00004 108 2S -0.03544 -0.29382 0.02272 0.47754 0.00037 109 2PX -0.01398 -0.07964 0.00317 0.07545 0.00027 110 2PY 0.00019 -0.00063 -0.05921 0.00387 -0.02589 111 2PZ 0.00769 0.04076 -0.00307 -0.05479 -0.00011 112 3S 0.19313 0.45970 -0.02745 -0.61624 -0.00132 113 3PX 0.52115 0.77514 -0.00990 -0.40882 -0.00070 114 3PY -0.00217 0.00029 0.06918 -0.00895 0.00546 115 3PZ 0.59342 0.40155 0.03769 0.50191 -0.00083 116 4XX -0.20772 -0.20348 0.00872 0.21253 0.00312 117 4YY -0.00807 0.13943 -0.01553 -0.30408 0.00221 118 4ZZ 0.23134 0.10599 0.00672 0.07970 -0.00547 119 4XY -0.00116 -0.00074 -0.01743 0.00017 -0.26897 120 4XZ 0.14437 -0.11916 0.03565 0.62783 -0.00136 121 4YZ -0.00045 -0.00047 -0.11088 0.00657 -0.33390 122 16 C 1S 0.01131 0.00612 -0.02097 -0.02833 0.02606 123 2S 0.20040 0.01471 -0.51415 -0.52653 0.68026 124 2PX 0.08599 -0.00498 -0.18416 0.00820 -0.06744 125 2PY 0.00038 -0.01275 0.00428 -0.23555 -0.00334 126 2PZ -0.01729 -0.01399 -0.02596 -0.09568 0.14011 127 3S -0.48770 -0.18753 1.74005 0.49216 -2.13231 128 3PX -0.24327 0.05130 0.40296 -0.33675 0.33418 129 3PY 0.08582 0.09392 0.06339 0.47389 -0.76080 130 3PZ -0.04246 0.06272 0.50118 0.36457 -0.78157 131 4XX -0.08596 -0.06833 0.06365 0.10945 -0.23653 132 4YY 0.00946 -0.02887 0.01885 0.22965 0.02834 133 4ZZ 0.04608 0.11717 0.03536 -0.37048 0.15887 134 4XY 0.01319 0.00610 -0.10711 0.03958 -0.11506 135 4XZ -0.17242 0.06867 0.32084 -0.12408 0.16114 136 4YZ 0.00911 -0.01517 -0.08545 0.06648 -0.16333 137 17 C 1S 0.01054 0.00541 0.01853 -0.03033 -0.02604 138 2S 0.18643 0.00062 0.46308 -0.57879 -0.68146 139 2PX 0.08311 -0.00628 0.18526 -0.01511 0.06676 140 2PY 0.00028 0.01189 0.03054 0.23407 -0.00044 141 2PZ -0.01807 -0.01535 0.01461 -0.09413 -0.13981 142 3S -0.43506 -0.13811 -1.69938 0.67335 2.13510 143 3PX -0.23467 0.05519 -0.44400 -0.28118 -0.32616 144 3PY -0.09468 -0.10425 0.01405 -0.48545 -0.77537 145 3PZ -0.03078 0.07281 -0.46793 0.40436 0.77078 146 4XX -0.08400 -0.06526 -0.05420 0.11649 0.24087 147 4YY 0.00937 -0.02895 0.00968 0.23180 -0.02607 148 4ZZ 0.04583 0.11532 -0.07730 -0.36628 -0.16452 149 4XY -0.00941 -0.00648 -0.10793 -0.02592 -0.11013 150 4XZ -0.16926 0.06735 -0.34058 -0.08815 -0.15864 151 4YZ -0.00864 0.01479 -0.09805 -0.04465 -0.16236 152 18 H 1S -0.41141 -0.25102 -0.02013 -0.23888 0.00124 153 2S -0.17975 -0.21568 -0.00367 -0.00591 0.00021 154 19 H 1S 0.00915 0.02475 -0.05827 0.03932 0.02057 155 2S 0.13777 0.09088 -0.08018 0.20386 -0.23550 156 20 H 1S 0.00749 0.02345 0.05836 0.03360 -0.01906 157 2S 0.13669 0.09020 0.10478 0.19185 0.23374 158 21 H 1S 0.20594 0.30341 -0.01221 -0.29637 -0.00016 159 2S 0.24755 0.24917 0.01094 0.10267 -0.00025 160 22 O 1S -0.00024 0.00416 0.00131 -0.00971 0.01654 161 2S -0.02516 0.01452 -0.32331 0.25887 -0.04328 162 2PX -0.03231 0.07635 -0.12935 -0.05851 -0.10894 163 2PY -0.01780 0.02975 0.06087 -0.13813 0.06639 164 2PZ 0.07787 0.03630 0.04063 0.06537 0.03114 165 3S 0.01726 -0.17023 0.68364 -0.36975 -0.51559 166 3PX 0.00908 -0.14279 0.37614 -0.14122 -0.00723 167 3PY 0.05808 0.05824 -0.11731 0.18252 0.02611 168 3PZ -0.21981 -0.24320 -0.06511 0.04689 0.10324 169 4XX 0.11302 0.05042 0.04302 0.25432 -0.03292 170 4YY 0.01162 0.05751 -0.10909 0.00510 0.04443 171 4ZZ -0.14581 -0.09004 -0.03413 -0.23173 0.02588 172 4XY 0.11539 0.15421 0.01325 0.04688 -0.21148 173 4XZ 0.00576 -0.05305 -0.03822 0.09192 -0.21670 174 4YZ 0.15397 0.10950 -0.02162 0.08085 -0.19197 175 23 O 1S -0.00045 0.00391 -0.00242 -0.00942 -0.01651 176 2S -0.03130 0.01147 0.34835 0.22310 0.04298 177 2PX -0.03452 0.07616 0.12139 -0.07363 0.10880 178 2PY 0.01612 -0.02911 0.07653 0.12873 0.06779 179 2PZ 0.07795 0.03479 -0.03021 0.07069 -0.03058 180 3S 0.03533 -0.15633 -0.71744 -0.29890 0.51647 181 3PX 0.01846 -0.13631 -0.38778 -0.09886 0.00647 182 3PY -0.05247 -0.05440 -0.14018 -0.16982 0.02761 183 3PZ -0.22084 -0.24372 0.06069 0.03954 -0.10176 184 4XX 0.11608 0.05378 -0.00963 0.25722 0.03869 185 4YY 0.01066 0.05573 0.11069 -0.00468 -0.04343 186 4ZZ -0.15071 -0.09309 0.00074 -0.23514 -0.03244 187 4XY -0.11433 -0.15447 0.00351 -0.04503 -0.21475 188 4XZ 0.00711 -0.05024 0.04835 0.08709 0.21665 189 4YZ -0.14999 -0.10756 -0.03194 -0.07277 -0.18985 151 152 153 154 155 V V V V V Eigenvalues -- 2.24341 2.24843 2.28568 2.29224 2.31823 1 1 C 1S 0.00789 -0.02496 0.00429 0.00072 -0.02366 2 2S 0.27169 -0.24506 0.05880 0.31926 -0.49411 3 2PX -0.00833 -0.02308 0.01721 0.04737 -0.05513 4 2PY -0.10529 -0.02692 -0.00001 -0.04641 -0.05497 5 2PZ -0.04153 0.01251 -0.02854 -0.11414 0.05904 6 3S -0.57569 1.89649 -0.87404 -0.14593 3.16565 7 3PX 0.09913 0.44963 -0.60706 0.13076 0.44778 8 3PY -0.07345 -0.83216 0.15769 0.10931 -1.08785 9 3PZ 0.14310 -0.87313 0.32817 0.21382 -1.73540 10 4XX 0.22880 -0.00106 -0.16156 0.20113 -0.14662 11 4YY -0.21489 0.04656 -0.02799 -0.09239 0.05573 12 4ZZ -0.00895 -0.02910 0.18653 -0.15204 0.17379 13 4XY 0.06384 -0.01260 0.11141 0.10707 0.48758 14 4XZ 0.03520 -0.01358 0.39445 -0.23972 0.10520 15 4YZ -0.06711 0.00085 0.08520 -0.02984 0.10772 16 2 C 1S 0.00899 0.02497 -0.00376 0.00134 0.02296 17 2S 0.28338 0.24183 -0.03536 0.32692 0.47906 18 2PX -0.00861 0.02364 -0.01518 0.04857 0.05758 19 2PY 0.10588 -0.02858 0.00477 0.04655 -0.05950 20 2PZ -0.04064 -0.01275 0.02167 -0.11516 -0.05705 21 3S -0.66403 -1.88064 0.84868 -0.23107 -3.14541 22 3PX 0.07105 -0.44777 0.60788 0.09536 -0.43495 23 3PY 0.02516 -0.85313 0.15915 -0.13352 -1.11232 24 3PZ 0.18134 0.86255 -0.30404 0.24908 1.70824 25 4XX 0.22489 -0.00543 0.17397 0.19775 0.13478 26 4YY -0.21917 -0.04086 0.01988 -0.09799 -0.04157 27 4ZZ -0.00240 0.02990 -0.19246 -0.14401 -0.17671 28 4XY -0.06754 -0.00682 0.11555 -0.09879 0.48559 29 4XZ 0.03654 0.01206 -0.40162 -0.22205 -0.10621 30 4YZ 0.06378 -0.00512 0.08622 0.02602 0.11052 31 3 C 1S -0.01519 -0.00353 0.01665 0.00970 -0.03248 32 2S -0.31776 -0.26747 0.09020 -0.12602 -0.52212 33 2PX 0.00320 -0.06158 -0.01734 -0.01066 -0.00276 34 2PY -0.04001 -0.08572 0.00182 -0.02864 -0.03149 35 2PZ 0.01867 0.11064 0.02791 0.01847 0.12962 36 3S 0.87547 1.05100 -0.92859 0.10977 2.91192 37 3PX -0.36781 0.37970 -0.44351 -0.30066 0.19851 38 3PY 0.07902 0.81264 -0.67773 -0.13534 1.54192 39 3PZ 0.02665 0.03506 -0.39317 -0.04961 -0.04043 40 4XX -0.22496 0.11780 -0.17960 0.00425 0.37100 41 4YY 0.19093 -0.05936 0.16579 0.25694 -0.07099 42 4ZZ 0.06177 -0.01214 0.00855 -0.21844 -0.19017 43 4XY -0.13623 0.14671 -0.25887 -0.21106 -0.05430 44 4XZ -0.01185 -0.00142 -0.15220 -0.09633 0.01801 45 4YZ -0.16697 0.11727 -0.10868 -0.11001 0.01560 46 4 C 1S -0.00428 0.00695 -0.03144 -0.00978 0.03261 47 2S 0.03096 -0.12194 -0.11950 -0.03990 0.33324 48 2PX -0.01960 0.08949 -0.03247 -0.01959 0.06226 49 2PY -0.00508 -0.00208 0.05367 -0.00664 0.01676 50 2PZ -0.01195 -0.03602 0.03914 -0.01741 -0.04955 51 3S -0.02252 -0.49250 1.24742 0.19882 -2.27781 52 3PX 0.01424 -0.13256 -0.08631 -0.13055 0.48667 53 3PY -0.03666 0.01314 0.44676 -0.03651 -0.35432 54 3PZ 0.02292 -0.18896 0.41138 0.10244 -0.29319 55 4XX -0.32625 0.16682 -0.16040 -0.19095 0.20368 56 4YY -0.00309 -0.04103 0.15427 -0.06078 -0.01074 57 4ZZ 0.30694 -0.09930 -0.02821 0.23970 -0.23970 58 4XY 0.08747 0.07753 -0.20930 0.10874 0.12055 59 4XZ -0.09855 -0.08677 -0.09631 -0.15641 0.04992 60 4YZ -0.02417 0.07957 -0.36720 0.05595 0.19144 61 5 C 1S -0.00456 -0.00699 0.03096 -0.01159 -0.03284 62 2S 0.03911 0.11363 0.11397 -0.04889 -0.32915 63 2PX -0.02400 -0.08821 0.03137 -0.02203 -0.06209 64 2PY 0.00504 -0.00165 0.05587 0.00444 0.01301 65 2PZ -0.00984 0.03613 -0.03998 -0.01494 0.05111 66 3S -0.00410 0.50532 -1.23498 0.28428 2.27863 67 3PX 0.02420 0.12551 0.07595 -0.13712 -0.48687 68 3PY 0.03552 0.00851 0.45360 0.00591 -0.35971 69 3PZ 0.03017 0.19125 -0.39896 0.12923 0.28287 70 4XX -0.33351 -0.15305 0.15150 -0.19984 -0.19690 71 4YY -0.00230 0.04196 -0.14916 -0.05384 0.00220 72 4ZZ 0.31170 0.08646 0.03223 0.24076 0.24033 73 4XY -0.08648 0.07685 -0.21352 -0.09388 0.12005 74 4XZ -0.09306 0.08784 0.08904 -0.16244 -0.04861 75 4YZ 0.02160 0.07858 -0.37090 -0.03954 0.18469 76 6 C 1S -0.01560 0.00436 -0.01652 0.01084 0.03289 77 2S -0.30784 0.28386 -0.09828 -0.11686 0.52285 78 2PX 0.00663 0.05997 0.01561 -0.01080 0.00347 79 2PY 0.03451 -0.08569 0.00341 0.02765 -0.02887 80 2PZ 0.01449 -0.11096 -0.02585 0.01881 -0.13224 81 3S 0.84510 -1.08944 0.95024 0.03125 -2.93133 82 3PX -0.39408 -0.37335 0.43313 -0.32837 -0.21246 83 3PY -0.04238 0.81582 -0.67690 0.18825 1.53740 84 3PZ 0.02177 -0.01861 0.38501 -0.07031 0.06049 85 4XX -0.23079 -0.10957 0.18008 -0.01400 -0.35753 86 4YY 0.19433 0.05104 -0.15178 0.26664 0.06614 87 4ZZ 0.06282 0.01132 -0.02070 -0.21151 0.18210 88 4XY 0.14137 0.13607 -0.24976 0.22168 -0.04838 89 4XZ -0.01188 0.00397 0.14597 -0.10205 -0.02333 90 4YZ 0.17617 0.10952 -0.10347 0.12296 0.01030 91 7 H 1S 0.12918 0.07468 0.04171 0.00438 0.16520 92 2S 0.02771 0.30376 -0.16560 -0.08021 0.45432 93 8 H 1S 0.12585 -0.08228 -0.04115 0.00460 -0.16500 94 2S 0.01126 -0.30664 0.15829 -0.09368 -0.45128 95 9 H 1S -0.16446 0.07551 -0.11754 -0.14830 0.09993 96 2S -0.06969 0.24477 -0.16612 -0.08503 0.28434 97 10 H 1S 0.16438 0.05841 -0.11286 0.15086 0.06272 98 2S -0.04328 0.08321 0.00507 -0.02072 0.05239 99 11 H 1S 0.16117 -0.06455 0.12109 0.14306 -0.06552 100 2S -0.04639 -0.08118 -0.00698 -0.02132 -0.04819 101 12 H 1S -0.17191 -0.07031 0.10780 -0.15662 -0.09416 102 2S -0.08311 -0.24238 0.16153 -0.09786 -0.28298 103 13 H 1S -0.14927 -0.03099 -0.13025 -0.14864 -0.18721 104 2S 0.07104 0.01332 -0.01835 0.07241 -0.05593 105 14 H 1S -0.14727 0.03768 0.12231 -0.15392 0.18718 106 2S 0.07002 -0.01713 0.02227 0.07068 0.05212 107 15 C 1S -0.00814 0.00030 0.00028 0.00885 -0.00013 108 2S -0.35529 0.00951 0.00195 0.02025 0.00107 109 2PX -0.08738 0.00189 -0.00173 -0.07099 0.00137 110 2PY -0.00066 -0.00735 0.01646 -0.00067 0.02461 111 2PZ 0.01556 -0.00047 0.00049 0.02472 -0.00078 112 3S 0.61561 -0.01724 -0.00966 -0.26861 0.00298 113 3PX 0.71301 -0.01694 0.00117 0.10739 -0.00144 114 3PY 0.00060 -0.05370 -0.08523 -0.00004 -0.07945 115 3PZ 0.17442 -0.00239 0.00643 0.28132 -0.00459 116 4XX 0.14776 -0.00001 -0.00488 -0.25470 0.00819 117 4YY 0.15625 -0.00271 -0.00321 -0.09191 0.00038 118 4ZZ -0.25323 0.00159 0.00860 0.37279 -0.00901 119 4XY -0.00661 -0.42871 -0.05482 0.00191 0.13015 120 4XZ -0.19316 0.00492 0.00493 0.19901 -0.00305 121 4YZ -0.00422 -0.38832 0.04794 -0.00026 0.22523 122 16 C 1S 0.02310 -0.02462 -0.00726 0.00199 0.01808 123 2S 0.30307 -0.47275 -0.43804 -0.24976 0.15640 124 2PX -0.00225 0.08397 0.08800 0.02882 0.00713 125 2PY 0.08668 0.08557 0.00358 -0.10387 -0.03054 126 2PZ 0.00406 -0.15553 -0.12442 -0.04461 -0.00684 127 3S -0.57519 2.14352 1.52707 0.06470 -1.02579 128 3PX -0.01191 -0.92599 -0.57043 -0.09309 -0.10410 129 3PY 0.06332 1.24059 1.01414 0.16910 -0.14515 130 3PZ -0.25758 1.13047 0.68967 0.21651 -0.35850 131 4XX 0.15978 0.03459 0.15386 -0.27855 0.05560 132 4YY -0.09883 0.07285 -0.00436 0.16528 -0.04655 133 4ZZ -0.05206 -0.07247 -0.07424 0.16211 -0.02360 134 4XY 0.07460 -0.07894 0.03003 0.00624 0.02523 135 4XZ 0.10054 -0.28525 -0.12954 -0.10992 -0.14651 136 4YZ 0.10229 -0.25467 -0.00381 -0.09043 0.03759 137 17 C 1S 0.02495 0.02332 0.00730 0.00175 -0.01801 138 2S 0.33288 0.45290 0.42474 -0.27176 -0.14323 139 2PX -0.00653 -0.08392 -0.08608 0.03139 -0.00578 140 2PY -0.08225 0.08795 0.00743 0.10428 -0.03523 141 2PZ 0.01092 0.15554 0.12234 -0.04905 0.00776 142 3S -0.71718 -2.11080 -1.52315 0.13910 1.01253 143 3PX 0.03487 0.91237 0.55498 -0.11364 0.10816 144 3PY 0.01672 1.25966 1.01579 -0.21952 -0.14822 145 3PZ -0.32448 -1.09375 -0.66209 0.24617 0.34846 146 4XX 0.15792 -0.04211 -0.16983 -0.27214 -0.04741 147 4YY -0.10042 -0.06196 0.01353 0.16296 0.03890 148 4ZZ -0.05032 0.06904 0.08350 0.16236 0.02009 149 4XY -0.07690 -0.08095 0.02556 -0.00985 0.02031 150 4XZ 0.11500 0.28073 0.12215 -0.11490 0.15176 151 4YZ -0.11280 -0.24876 0.00092 0.09158 0.03430 152 18 H 1S 0.00032 -0.00091 -0.00677 -0.30961 0.00803 153 2S -0.21395 0.00512 0.00224 0.07765 -0.00229 154 19 H 1S 0.06036 0.23417 0.12602 0.00374 0.00258 155 2S -0.02409 0.49572 0.33257 0.09138 0.02100 156 20 H 1S 0.04918 -0.23523 -0.12516 0.00986 -0.00163 157 2S -0.05166 -0.49130 -0.32617 0.10523 -0.02223 158 21 H 1S 0.10810 -0.00293 0.00159 0.09745 -0.00383 159 2S 0.23318 -0.00463 0.00292 0.11515 -0.00059 160 22 O 1S 0.00725 -0.02311 -0.01658 -0.00928 -0.00790 161 2S -0.10468 -0.01582 0.04406 0.07088 0.21133 162 2PX 0.02394 0.07067 0.07380 0.01667 0.09650 163 2PY 0.04781 -0.04022 -0.05292 -0.01790 -0.02966 164 2PZ 0.00475 -0.10831 -0.04162 0.04324 0.02339 165 3S 0.12025 0.83694 0.45170 -0.07953 -0.39579 166 3PX 0.09982 0.21992 0.00054 -0.16531 -0.30903 167 3PY 0.01527 -0.17743 -0.08109 -0.01861 0.04868 168 3PZ -0.15511 0.13733 0.01919 -0.10483 -0.06487 169 4XX 0.33385 -0.21400 -0.09274 -0.28724 -0.00826 170 4YY 0.00594 -0.02609 -0.00651 0.06295 0.07802 171 4ZZ -0.32390 0.17176 0.04973 0.18804 -0.07430 172 4XY 0.14553 -0.23768 0.03319 -0.05694 0.07552 173 4XZ 0.08827 0.20867 0.17127 -0.18516 -0.06869 174 4YZ 0.05908 -0.23991 0.02989 0.01182 0.13241 175 23 O 1S 0.00856 0.02273 0.01622 -0.00982 0.00813 176 2S -0.10326 0.02093 -0.04215 0.06991 -0.21500 177 2PX 0.01982 -0.07189 -0.07329 0.01787 -0.09627 178 2PY -0.04977 -0.03934 -0.05314 0.01933 -0.03056 179 2PZ 0.00940 0.10817 0.04291 0.04027 -0.02455 180 3S 0.07107 -0.84238 -0.45256 -0.05632 0.40370 181 3PX 0.08853 -0.22389 -0.00714 -0.16017 0.31496 182 3PY -0.02282 -0.17800 -0.07992 0.02270 0.04917 183 3PZ -0.16052 -0.13350 -0.02487 -0.09953 0.06548 184 4XX 0.34412 0.20097 0.07667 -0.29261 0.01859 185 4YY 0.00645 0.02844 0.00873 0.06219 -0.08356 186 4ZZ -0.33043 -0.16186 -0.03716 0.19265 0.07011 187 4XY -0.15256 -0.22682 0.03838 0.05732 0.07059 188 4XZ 0.07428 -0.21508 -0.17929 -0.17406 0.07387 189 4YZ -0.06139 -0.23681 0.02748 -0.01210 0.12486 156 157 158 159 160 V V V V V Eigenvalues -- 2.31893 2.36279 2.40615 2.40834 2.44684 1 1 C 1S -0.01462 0.00274 -0.00488 0.01844 -0.01167 2 2S -0.24419 0.21192 0.01742 0.15675 0.04276 3 2PX 0.05807 0.01131 -0.01777 0.01600 0.02985 4 2PY 0.14813 0.05118 0.01145 0.12588 -0.04904 5 2PZ 0.04133 -0.13474 0.01282 -0.11063 -0.02076 6 3S 0.29324 -0.09713 0.01634 -0.26670 -0.02287 7 3PX 0.16671 -0.00650 0.11542 -0.10739 -0.15877 8 3PY -0.10887 -0.16121 -0.08725 0.29756 0.07152 9 3PZ -0.16833 0.27179 -0.10354 0.19947 0.21864 10 4XX -0.02096 0.09751 -0.02464 0.23786 -0.06963 11 4YY 0.23338 0.07204 -0.02534 -0.15090 0.08377 12 4ZZ -0.25802 -0.12287 0.02387 -0.07883 -0.04700 13 4XY 0.17945 0.06890 0.02020 0.40207 -0.04650 14 4XZ -0.28790 -0.10566 -0.07226 -0.09880 -0.09702 15 4YZ -0.03787 0.25997 0.02375 0.29578 -0.02763 16 2 C 1S -0.01552 -0.00303 -0.00471 -0.01840 0.01237 17 2S -0.26358 -0.21328 0.02533 -0.15412 -0.03910 18 2PX 0.05685 -0.01181 -0.01681 -0.01773 -0.03029 19 2PY -0.14496 0.04888 -0.01326 0.12444 -0.04960 20 2PZ 0.04395 0.13460 0.00932 0.11246 0.02149 21 3S 0.38944 0.10978 -0.00923 0.26016 -0.00702 22 3PX 0.17890 0.00743 0.10860 0.10731 0.15580 23 3PY 0.14425 -0.16027 0.07145 0.30412 0.08401 24 3PZ -0.22035 -0.27931 -0.08356 -0.19483 -0.20739 25 4XX -0.02500 -0.10162 -0.02113 -0.24349 0.07456 26 4YY 0.23164 -0.07838 -0.02550 0.14879 -0.08101 27 4ZZ -0.25019 0.13349 0.01950 0.08591 0.03890 28 4XY -0.19506 0.06837 -0.02614 0.39596 -0.04793 29 4XZ -0.29049 0.10437 -0.07988 0.10071 0.10258 30 4YZ 0.04166 0.25765 -0.03317 0.29734 -0.02784 31 3 C 1S 0.00431 -0.00891 0.00491 -0.04177 -0.01730 32 2S -0.02847 -0.18854 0.00679 -0.24236 -0.02366 33 2PX 0.01547 0.05341 -0.01933 0.18646 -0.00738 34 2PY 0.00875 -0.05965 0.00405 -0.00401 0.01345 35 2PZ -0.05586 -0.05165 0.00368 -0.18929 0.02500 36 3S -0.24149 -0.19264 -0.16991 1.42327 0.07337 37 3PX -0.20213 -0.15726 -0.17716 0.46866 -0.19554 38 3PY -0.14042 0.13148 -0.16043 0.59970 -0.21330 39 3PZ -0.07148 0.08776 0.00638 -0.08395 -0.14355 40 4XX 0.40005 0.03385 0.08941 -0.21629 -0.02542 41 4YY -0.05808 -0.27068 -0.11896 -0.01960 -0.03071 42 4ZZ -0.33549 0.20811 0.02282 0.19471 0.01461 43 4XY -0.31717 -0.18662 -0.12008 0.21272 0.04217 44 4XZ -0.18599 0.08255 0.02696 -0.11190 0.03524 45 4YZ 0.10752 0.22421 -0.02004 -0.00872 0.04270 46 4 C 1S -0.00715 -0.03190 -0.01033 0.06829 -0.01367 47 2S 0.13798 -0.00867 -0.01108 0.41936 -0.14623 48 2PX -0.00110 -0.00854 -0.00785 0.05741 0.02679 49 2PY 0.07991 0.08223 0.00808 -0.11853 0.00366 50 2PZ 0.01991 0.04383 0.01924 -0.02016 0.01234 51 3S 0.05096 0.62523 0.22277 -2.58381 0.59895 52 3PX -0.09290 -0.34850 -0.12482 0.56097 -0.13986 53 3PY -0.05988 0.37333 -0.02283 -0.58124 0.29199 54 3PZ -0.07402 0.28414 0.05557 -0.87322 0.08845 55 4XX 0.19309 0.05423 0.03062 -0.07791 0.10414 56 4YY -0.19861 0.19585 -0.06592 -0.26977 0.02594 57 4ZZ -0.03282 -0.30858 0.01084 0.37344 -0.11828 58 4XY -0.02873 -0.45786 0.00473 -0.17538 -0.13493 59 4XZ 0.01196 -0.22915 -0.07593 0.36930 0.03767 60 4YZ 0.10581 0.03166 0.01038 0.06792 -0.08262 61 5 C 1S -0.00633 0.03174 -0.00945 -0.06842 0.01440 62 2S 0.14742 0.00727 -0.00437 -0.41909 0.14890 63 2PX -0.00025 0.00705 -0.00748 -0.05628 -0.02458 64 2PY -0.08026 0.08376 -0.00624 -0.11959 0.00274 65 2PZ 0.01708 -0.04196 0.01946 0.01858 -0.01403 66 3S -0.00353 -0.61965 0.19450 2.58581 -0.61802 67 3PX -0.07713 0.34278 -0.12318 -0.55642 0.14676 68 3PY 0.07181 0.38085 0.02735 -0.59846 0.29215 69 3PZ -0.07751 -0.27736 0.03662 0.86582 -0.09303 70 4XX 0.19828 -0.04834 0.02367 0.08068 -0.10171 71 4YY -0.19639 -0.20294 -0.06973 0.26410 -0.02344 72 4ZZ -0.04162 0.30973 0.02172 -0.37111 0.11371 73 4XY 0.02404 -0.46041 0.00190 -0.17158 -0.13166 74 4XZ 0.01728 0.21975 -0.06897 -0.37256 -0.02770 75 4YZ -0.12089 0.02664 -0.01837 0.07467 -0.08633 76 6 C 1S 0.00373 0.00966 0.00401 0.04152 0.01564 77 2S -0.03275 0.19305 0.01017 0.24034 0.02018 78 2PX 0.01545 -0.05316 -0.01538 -0.18622 0.00932 79 2PY -0.01004 -0.05948 -0.00570 -0.00902 0.01124 80 2PZ -0.05206 0.05077 -0.00243 0.18921 -0.02557 81 3S -0.17145 0.16661 -0.16453 -1.41450 -0.02618 82 3PX -0.19978 0.16196 -0.17097 -0.48050 0.20267 83 3PY 0.10540 0.13620 0.16204 0.59756 -0.22602 84 3PZ -0.06707 -0.08714 0.01343 0.09238 0.14794 85 4XX 0.40875 -0.03389 0.08008 0.21343 0.01998 86 4YY -0.05191 0.26214 -0.11930 0.02182 0.03790 87 4ZZ -0.34755 -0.19962 0.02887 -0.19429 -0.01764 88 4XY 0.32575 -0.18885 0.11713 0.21471 0.03619 89 4XZ -0.17738 -0.08460 0.02678 0.11501 -0.04372 90 4YZ -0.10303 0.23350 0.01633 -0.00365 0.04090 91 7 H 1S 0.02807 -0.10144 0.00137 -0.07575 -0.08255 92 2S 0.05605 0.03478 0.07403 -0.12514 -0.09269 93 8 H 1S 0.03263 0.09954 -0.00476 0.07661 0.08862 94 2S 0.06976 -0.03445 0.06755 0.12666 0.09233 95 9 H 1S 0.06577 0.18464 0.06049 -0.02108 -0.07944 96 2S -0.08066 -0.00082 -0.07966 0.10853 -0.04350 97 10 H 1S -0.04714 -0.08774 0.01043 0.05648 -0.12281 98 2S 0.09911 0.17053 0.02576 0.06182 0.09417 99 11 H 1S -0.04511 0.08879 0.01426 -0.05663 0.11949 100 2S 0.09694 -0.17127 0.02745 -0.06157 -0.09381 101 12 H 1S 0.06795 -0.18224 0.05945 0.02009 0.07172 102 2S -0.07477 0.00337 -0.08012 -0.11136 0.04514 103 13 H 1S -0.04340 -0.17163 -0.03253 0.14758 -0.05282 104 2S -0.03942 -0.04471 0.00935 0.05731 -0.00097 105 14 H 1S -0.04538 0.17181 -0.02342 -0.14805 0.05372 106 2S -0.04236 0.04429 0.00960 -0.05679 -0.00054 107 15 C 1S -0.00467 0.00013 -0.00096 -0.00001 0.00008 108 2S -0.13168 0.00178 -0.06855 -0.00152 -0.00112 109 2PX -0.03076 0.00027 0.01097 -0.00030 -0.00023 110 2PY -0.00080 -0.00286 -0.00035 0.03130 -0.07968 111 2PZ 0.00070 0.00017 0.01946 0.00053 -0.00020 112 3S 0.18962 -0.00430 0.19435 0.00303 -0.00043 113 3PX 0.22909 -0.00338 0.08929 0.00222 0.00149 114 3PY 0.00118 0.00599 0.00040 -0.00134 -0.07509 115 3PZ 0.06593 0.00031 -0.12132 -0.00051 -0.00017 116 4XX 0.20476 -0.00072 -0.66585 -0.00852 -0.00415 117 4YY 0.06265 -0.00032 -0.00209 0.00081 -0.00101 118 4ZZ -0.24418 0.00081 0.68398 0.00819 0.00561 119 4XY -0.00298 -0.06986 -0.00204 0.01460 0.01728 120 4XZ -0.05338 0.00117 -0.18048 -0.00157 -0.00079 121 4YZ -0.00277 -0.08799 -0.00517 -0.03043 0.10918 122 16 C 1S 0.01004 0.01516 0.00374 0.00344 -0.02445 123 2S 0.22496 0.40990 0.06309 -0.20055 0.31290 124 2PX 0.02710 -0.01387 -0.00245 0.02098 -0.07145 125 2PY 0.07140 -0.03993 -0.00820 0.01872 0.15746 126 2PZ 0.00858 0.08192 0.00121 -0.07023 0.04936 127 3S -0.29947 -1.52119 -0.13837 0.32511 0.87197 128 3PX 0.05174 0.20106 -0.17027 -0.03450 -0.81496 129 3PY -0.08771 -0.72359 0.11250 0.22767 0.96215 130 3PZ -0.21695 -0.49363 -0.06537 0.11845 0.02246 131 4XX 0.06123 -0.12881 0.29354 0.07876 0.26904 132 4YY -0.05229 -0.02534 -0.02354 0.00627 0.23646 133 4ZZ -0.04236 0.07844 -0.27262 -0.03710 -0.59206 134 4XY 0.00980 0.06599 0.06380 -0.03037 -0.34987 135 4XZ 0.05379 -0.00309 0.07471 0.00444 0.05865 136 4YZ 0.08589 0.07380 0.00767 -0.05343 -0.21662 137 17 C 1S 0.01043 -0.01554 0.00366 -0.00320 0.02439 138 2S 0.22691 -0.41860 0.06224 0.20272 -0.31691 139 2PX 0.02663 0.01392 -0.00324 -0.02054 0.06818 140 2PY -0.07003 -0.03669 0.00615 0.01750 0.16016 141 2PZ 0.00826 -0.08329 0.00105 0.06988 -0.04725 142 3S -0.32956 1.53339 -0.13611 -0.33297 -0.86819 143 3PX 0.05928 -0.19466 -0.16764 0.02785 0.80860 144 3PY 0.10589 -0.73542 -0.10814 0.22516 0.96674 145 3PZ -0.23263 0.48977 -0.07018 -0.11754 -0.00829 146 4XX 0.06236 0.12803 0.29794 -0.07171 -0.26021 147 4YY -0.05177 0.02609 -0.02184 -0.00523 -0.23539 148 4ZZ -0.04372 -0.07723 -0.27792 0.02898 0.58335 149 4XY -0.01027 0.06683 -0.05987 -0.03324 -0.34980 150 4XZ 0.05060 0.00450 0.07687 -0.00274 -0.06004 151 4YZ -0.08768 0.07675 -0.00188 -0.05586 -0.23054 152 18 H 1S 0.09491 -0.00056 -0.34867 -0.00480 -0.00245 153 2S -0.12331 0.00089 0.16841 0.00163 0.00097 154 19 H 1S -0.02970 -0.07589 0.12557 0.04966 0.25981 155 2S -0.05682 -0.16298 0.00529 0.06668 0.20029 156 20 H 1S -0.03339 0.07678 0.12595 -0.04711 -0.25895 157 2S -0.06217 0.16357 0.00170 -0.06495 -0.20066 158 21 H 1S -0.03953 0.00000 0.36529 0.00469 0.00230 159 2S 0.10721 -0.00094 -0.14743 -0.00127 -0.00012 160 22 O 1S -0.00445 0.00753 0.01060 -0.00020 -0.00667 161 2S -0.07256 -0.00555 0.01211 0.07379 -0.22131 162 2PX 0.02014 -0.04191 -0.05355 0.02785 0.02055 163 2PY 0.02554 0.00457 0.00239 0.00034 0.07894 164 2PZ 0.00035 0.00712 -0.04150 -0.01756 0.05731 165 3S 0.22566 -0.30713 -0.19310 -0.07934 0.62788 166 3PX 0.06568 -0.01609 0.16209 -0.05193 -0.07796 167 3PY -0.06724 0.08881 0.11247 0.00540 -0.37385 168 3PZ -0.07186 0.03423 0.20485 0.03720 -0.24213 169 4XX 0.14571 0.02378 0.19951 -0.03619 -0.29303 170 4YY -0.01142 -0.00500 -0.03355 -0.00786 0.12613 171 4ZZ -0.17587 0.01524 -0.11496 0.04646 0.11108 172 4XY 0.06581 -0.05647 -0.24351 0.00045 -0.00114 173 4XZ 0.02757 -0.09894 0.10503 0.09084 -0.19337 174 4YZ 0.08832 -0.08206 -0.40126 0.00197 0.28578 175 23 O 1S -0.00463 -0.00763 0.01075 0.00040 0.00677 176 2S -0.06497 0.00708 0.01149 -0.07376 0.22070 177 2PX 0.02319 0.04192 -0.05387 -0.02893 -0.02132 178 2PY -0.02428 0.00567 -0.00279 -0.00041 0.07948 179 2PZ 0.00144 -0.00692 -0.04096 0.01670 -0.05691 180 3S 0.20803 0.30477 -0.19409 0.07611 -0.62787 181 3PX 0.05528 0.01277 0.16357 0.05626 0.08143 182 3PY 0.06492 0.08913 -0.11458 0.00415 -0.37684 183 3PZ -0.07445 -0.03154 0.20102 -0.03346 0.23938 184 4XX 0.14954 -0.02454 0.19226 0.04106 0.29418 185 4YY -0.00822 0.00639 -0.04023 0.00738 -0.13256 186 4ZZ -0.18285 -0.01611 -0.10070 -0.04987 -0.10503 187 4XY -0.06882 -0.05722 0.24410 0.00863 0.00242 188 4XZ 0.02407 0.09762 0.10372 -0.08912 0.19276 189 4YZ -0.09080 -0.07940 0.40216 0.01161 0.29200 161 162 163 164 165 V V V V V Eigenvalues -- 2.45728 2.45897 2.50798 2.54196 2.58812 1 1 C 1S 0.00231 0.02398 -0.03006 0.02225 0.00528 2 2S 0.13364 0.16764 -0.47559 0.23206 -0.34317 3 2PX 0.00793 -0.00829 -0.04183 0.00787 0.00431 4 2PY -0.01026 0.01588 -0.08262 0.08033 -0.04698 5 2PZ -0.02768 0.00049 0.18741 -0.09984 0.15264 6 3S -0.21257 -0.99887 -0.18255 0.18830 0.10957 7 3PX 0.03926 -0.07690 -0.28846 0.19345 -0.12910 8 3PY -0.14197 -0.23592 -0.39763 0.31828 -0.04800 9 3PZ 0.20109 0.43522 0.22739 -0.30632 -0.03861 10 4XX 0.05553 0.17462 -0.21276 0.16398 0.06436 11 4YY -0.00718 0.13412 0.12800 -0.12637 0.01543 12 4ZZ -0.08642 -0.32641 0.14443 -0.04793 0.02241 13 4XY -0.05720 0.09094 0.03503 -0.01738 -0.01780 14 4XZ -0.00809 0.19580 -0.13120 0.14157 0.05336 15 4YZ -0.08296 -0.09566 0.12137 0.02635 0.12343 16 2 C 1S -0.00775 0.02334 0.03008 -0.02229 0.00672 17 2S -0.17090 0.14657 0.48128 -0.23730 -0.32090 18 2PX -0.00589 -0.00750 0.04227 -0.00753 0.00454 19 2PY -0.00690 -0.01938 -0.07674 0.07566 0.04221 20 2PZ 0.02722 -0.00009 -0.18804 0.10018 0.14737 21 3S 0.43637 -0.91249 0.17792 -0.18576 0.07948 22 3PX -0.02081 -0.08265 0.29627 -0.19996 -0.12140 23 3PY -0.18727 0.17585 -0.39274 0.31477 0.02736 24 3PZ -0.29754 0.37564 -0.22998 0.30766 -0.03074 25 4XX -0.09438 0.16302 0.21361 -0.16497 0.07271 26 4YY -0.02077 0.12666 -0.13483 0.12922 0.01417 27 4ZZ 0.15699 -0.30001 -0.13993 0.04813 0.01193 28 4XY -0.03517 -0.10118 0.03905 -0.02066 0.01934 29 4XZ -0.03507 0.19392 0.12364 -0.13807 0.05940 30 4YZ -0.10549 0.08526 0.11849 0.03006 -0.12130 31 3 C 1S 0.00252 -0.05964 0.06199 -0.02303 -0.01768 32 2S -0.03668 -0.16274 1.30469 -0.88543 0.00900 33 2PX 0.03055 0.09443 -0.07243 -0.01551 0.00852 34 2PY -0.05444 0.07851 0.22073 -0.19845 0.03508 35 2PZ 0.01443 -0.04459 0.04226 -0.03847 0.04739 36 3S -0.12386 1.80044 -3.62399 1.75383 0.28652 37 3PX 0.12761 0.21766 -0.16619 -0.02257 0.06884 38 3PY 0.16201 0.46887 -1.92007 1.16344 0.21537 39 3PZ -0.34068 0.04762 0.07637 0.28035 -0.00656 40 4XX -0.02744 -0.14582 -0.03396 0.09070 -0.02183 41 4YY 0.00333 0.39671 -0.06137 -0.02123 -0.19863 42 4ZZ 0.01837 -0.28356 -0.14471 0.14409 0.20783 43 4XY 0.12497 0.31220 -0.04375 -0.12813 -0.02856 44 4XZ -0.00393 -0.33313 0.10131 -0.00967 -0.16732 45 4YZ 0.00460 0.09135 0.02880 -0.03286 0.04857 46 4 C 1S 0.03204 0.03630 -0.07661 0.00516 0.01189 47 2S 0.10627 0.18913 -0.78831 0.00009 0.04453 48 2PX 0.00024 0.06638 -0.06858 0.11856 0.03434 49 2PY -0.07832 0.04152 0.01784 0.04011 0.05027 50 2PZ -0.00733 -0.08916 0.04968 0.00322 -0.02301 51 3S -1.01204 -1.00930 4.30177 -0.83745 -0.22938 52 3PX 0.57246 0.54508 -0.90547 -0.45786 0.15086 53 3PY -0.40819 0.06733 1.12362 -0.19694 0.00575 54 3PZ 0.24238 -0.24768 0.73977 -0.72533 -0.06964 55 4XX 0.50235 0.05234 -0.00870 -0.31597 -0.02690 56 4YY -0.20393 0.08454 0.08246 0.09141 -0.00984 57 4ZZ -0.25528 -0.13032 0.04059 0.22904 0.05582 58 4XY -0.10130 -0.12379 -0.18410 0.11653 -0.08603 59 4XZ 0.17519 0.46152 -0.08658 -0.19306 0.06328 60 4YZ -0.34056 0.01500 0.27918 0.03786 0.02452 61 5 C 1S -0.03942 0.02987 0.07587 -0.00449 0.01351 62 2S -0.14815 0.17480 0.78178 0.00053 0.05929 63 2PX -0.01481 0.06896 0.06785 -0.11737 0.03757 64 2PY -0.06727 -0.05620 0.02003 0.03930 -0.04866 65 2PZ 0.02615 -0.08707 -0.04871 -0.00339 -0.02386 66 3S 1.22179 -0.85288 -4.27653 0.82461 -0.32342 67 3PX -0.67772 0.41594 0.88236 0.46529 0.15809 68 3PY -0.38979 -0.12667 1.14327 -0.20497 0.02692 69 3PZ -0.18309 -0.32451 -0.71495 0.71410 -0.09527 70 4XX -0.49836 -0.06802 0.01357 0.31498 -0.03130 71 4YY 0.18679 0.13111 -0.09568 -0.08675 -0.01141 72 4ZZ 0.26881 -0.06796 -0.03150 -0.23166 0.05985 73 4XY -0.12977 0.08608 -0.18506 0.11953 0.07946 74 4XZ -0.27340 0.41305 0.07279 0.20175 0.06234 75 4YZ -0.33333 -0.07642 0.27770 0.04149 -0.01895 76 6 C 1S 0.01139 -0.06085 -0.06160 0.02286 -0.01870 77 2S 0.07805 -0.19028 -1.30304 0.88506 -0.03020 78 2PX -0.05095 0.08727 0.06778 0.01973 0.01006 79 2PY -0.03617 -0.08029 0.22083 -0.19756 -0.02628 80 2PZ -0.00455 -0.04885 -0.03763 0.03303 0.04392 81 3S -0.30199 1.89007 3.61438 -1.75117 0.35950 82 3PX -0.17115 0.18781 0.16482 0.02520 0.07545 83 3PY 0.26426 -0.47222 -1.90276 1.15806 -0.26703 84 3PZ 0.32276 0.11649 -0.09703 -0.26354 -0.00855 85 4XX 0.05614 -0.13336 0.04337 -0.08996 -0.02063 86 4YY -0.08956 0.38522 0.04784 0.02746 -0.19601 87 4ZZ 0.04614 -0.27664 0.14819 -0.15022 0.21382 88 4XY 0.18931 -0.27843 -0.03568 -0.13658 0.03447 89 4XZ 0.08209 -0.33138 -0.09841 0.00376 -0.16657 90 4YZ 0.02296 -0.08023 0.02422 -0.02900 -0.05498 91 7 H 1S 0.05021 0.24918 -0.14684 0.07347 -0.05194 92 2S -0.02695 -0.08310 0.06233 0.02499 -0.00825 93 8 H 1S -0.10565 0.23237 0.14231 -0.07015 -0.04701 94 2S 0.04484 -0.07876 -0.06107 -0.02536 -0.01202 95 9 H 1S 0.00565 -0.34812 -0.00433 0.10565 0.10506 96 2S 0.06636 0.13811 -0.36429 0.28739 0.05506 97 10 H 1S -0.35871 -0.15522 -0.19588 0.38001 -0.03243 98 2S -0.03954 -0.03665 -0.01849 0.20212 -0.00474 99 11 H 1S 0.38367 -0.06214 0.19741 -0.38178 -0.02322 100 2S 0.04619 -0.02273 0.01985 -0.20123 -0.00092 101 12 H 1S 0.07244 -0.34236 0.00964 -0.10969 0.10862 102 2S -0.09615 0.13077 0.35443 -0.27925 0.06817 103 13 H 1S -0.41081 0.00329 0.29628 0.22287 0.00525 104 2S 0.06828 0.01800 -0.05486 0.10027 -0.02384 105 14 H 1S 0.40064 0.09269 -0.29872 -0.22106 0.00336 106 2S -0.07111 0.00508 0.05699 -0.10485 -0.01892 107 15 C 1S 0.00006 0.00098 -0.00095 0.00109 0.07946 108 2S 0.01762 -0.15469 0.00189 -0.00215 -0.31678 109 2PX 0.00583 -0.05859 0.00364 -0.00431 -0.36918 110 2PY -0.00111 0.00108 0.07451 -0.02570 -0.00265 111 2PZ -0.00210 0.02387 -0.00324 0.00421 0.35344 112 3S -0.01979 0.12083 0.02423 -0.02816 -2.08670 113 3PX -0.02666 0.21899 0.00781 -0.01033 -0.79649 114 3PY -0.02052 0.00041 0.10180 -0.04094 -0.00640 115 3PZ -0.00190 0.03575 -0.00692 0.00712 0.52645 116 4XX 0.01899 -0.15279 -0.00014 -0.00104 0.02367 117 4YY -0.00552 0.03857 -0.00004 -0.00191 0.07643 118 4ZZ -0.01871 0.16243 -0.00158 0.00466 0.07705 119 4XY 0.10884 0.01233 0.19933 0.06659 -0.00328 120 4XZ 0.00642 -0.03378 -0.00688 0.00795 0.60123 121 4YZ 0.15511 0.01461 0.07383 0.19098 0.00141 122 16 C 1S -0.00199 0.00361 -0.04968 0.02262 0.02964 123 2S 0.00412 -0.06371 -0.74894 0.56303 0.00691 124 2PX -0.02893 -0.06825 0.12168 -0.04213 0.17399 125 2PY -0.02050 -0.00445 0.12012 0.02423 0.12795 126 2PZ 0.01932 -0.00555 -0.16708 0.06008 -0.06561 127 3S -0.03426 0.01994 3.42942 -1.62098 -0.56916 128 3PX 0.28753 0.12870 -0.56488 -0.46391 0.38946 129 3PY 0.05768 -0.01766 1.45431 -0.45731 -0.18895 130 3PZ -0.08701 -0.07264 1.63814 -0.37151 -0.41877 131 4XX -0.20858 0.03546 -0.09780 -0.23104 -0.11042 132 4YY -0.02989 -0.00250 0.14029 0.05421 0.09589 133 4ZZ 0.21019 -0.00306 0.08276 0.09459 0.05786 134 4XY -0.14068 -0.00308 -0.21034 -0.37625 0.05511 135 4XZ -0.09769 0.01793 0.08716 -0.21735 0.34309 136 4YZ -0.18867 -0.01799 -0.19114 -0.27930 -0.01569 137 17 C 1S 0.00122 0.00420 0.04940 -0.02235 0.03024 138 2S 0.00487 -0.03681 0.76200 -0.57488 0.03088 139 2PX 0.04600 -0.06509 -0.12701 0.04520 0.17046 140 2PY -0.02035 -0.00368 0.11575 0.02585 -0.12497 141 2PZ -0.01940 -0.00533 0.17281 -0.06265 -0.06232 142 3S 0.03456 -0.01646 -3.42444 1.61659 -0.63776 143 3PX -0.30587 0.04407 0.54324 0.47925 0.38683 144 3PY 0.04999 0.02897 1.49360 -0.46589 0.22826 145 3PZ 0.10791 -0.07951 -1.62168 0.36356 -0.44645 146 4XX 0.19220 0.08567 0.10220 0.23629 -0.11411 147 4YY 0.03307 0.00996 -0.14289 -0.04872 0.09499 148 4ZZ -0.20280 -0.06623 -0.08821 -0.10176 0.05701 149 4XY -0.13760 -0.01752 -0.20339 -0.38003 -0.05757 150 4XZ 0.09181 0.03841 -0.09970 0.22486 0.33485 151 4YZ -0.18312 -0.01667 -0.19240 -0.27706 0.02150 152 18 H 1S 0.01620 -0.13241 0.00090 -0.00009 0.07647 153 2S -0.00354 0.02733 -0.00146 0.00194 0.09154 154 19 H 1S -0.04080 -0.01728 0.14899 0.08072 0.02678 155 2S 0.02206 -0.03931 0.51539 -0.03139 -0.16391 156 20 H 1S 0.04206 -0.00172 -0.15226 -0.07842 0.02430 157 2S -0.01090 -0.04554 -0.52023 0.03135 -0.17298 158 21 H 1S -0.01397 0.10974 -0.00018 -0.00021 -0.04186 159 2S -0.00528 0.05585 -0.00132 0.00099 0.07571 160 22 O 1S 0.00237 0.00367 -0.00300 -0.00005 -0.05400 161 2S 0.00777 -0.02427 -0.05113 -0.11293 -0.85597 162 2PX -0.02224 0.00385 0.01023 -0.02337 0.00961 163 2PY 0.00817 0.01648 -0.01564 0.02873 0.10035 164 2PZ -0.02351 -0.01925 -0.00163 0.01856 -0.01882 165 3S -0.14319 -0.00924 0.77781 0.11930 2.75612 166 3PX 0.00849 0.00666 0.29562 -0.02894 0.19534 167 3PY -0.02412 -0.01938 -0.05624 -0.11925 -1.19426 168 3PZ 0.12844 0.03794 -0.03718 -0.02057 0.01833 169 4XX 0.27847 0.05089 0.19424 0.17899 -0.23591 170 4YY 0.01943 0.04142 -0.07851 0.11851 0.40825 171 4ZZ -0.28194 -0.06861 -0.15471 -0.29274 -0.43161 172 4XY 0.00201 -0.02868 0.05564 -0.05894 -0.07676 173 4XZ 0.10431 0.05986 0.32898 0.00952 -0.21865 174 4YZ 0.01727 -0.07816 0.05460 0.07456 -0.08018 175 23 O 1S -0.00362 0.00307 0.00451 -0.00141 -0.05392 176 2S -0.00336 -0.03280 0.06602 0.09386 -0.86144 177 2PX 0.02174 0.00831 -0.01123 0.02358 0.00904 178 2PY 0.01145 -0.01732 -0.01452 0.02789 -0.10137 179 2PZ 0.02765 -0.01204 0.00080 -0.01794 -0.01995 180 3S 0.15165 0.02867 -0.83195 -0.05498 2.75464 181 3PX -0.01138 -0.00208 -0.29589 0.03200 0.18414 182 3PY -0.02141 0.02519 -0.08063 -0.09421 1.19953 183 3PZ -0.13597 0.00308 0.03919 0.01872 0.03445 184 4XX -0.28623 -0.02091 -0.18979 -0.18325 -0.23546 185 4YY -0.02717 0.04047 0.07045 -0.11226 0.41056 186 4ZZ 0.28982 -0.00016 0.16635 0.28334 -0.43317 187 4XY -0.00681 0.02955 0.05561 -0.05868 0.07667 188 4XZ -0.11761 0.02511 -0.32063 -0.01761 -0.22461 189 4YZ -0.00974 0.07258 0.04832 0.07135 0.09187 166 167 168 169 170 V V V V V Eigenvalues -- 2.63217 2.65257 2.68389 2.69499 2.70043 1 1 C 1S 0.03538 0.08933 -0.01236 -0.02795 0.05334 2 2S 0.10904 0.28001 -0.05922 0.05368 0.07487 3 2PX -0.07661 -0.03384 -0.02546 0.09478 -0.01638 4 2PY -0.28025 0.18524 -0.14507 0.06257 0.26257 5 2PZ 0.27825 0.12236 0.00840 -0.23960 0.01827 6 3S -1.09100 -4.59084 0.84048 1.13628 -2.04541 7 3PX -0.12816 -0.68551 -0.12831 0.12839 -0.12842 8 3PY -0.01100 1.35498 -0.65729 0.40429 0.76274 9 3PZ 0.58964 1.69494 -0.05852 -0.50934 0.55907 10 4XX 0.27488 0.51210 -0.18392 -0.10995 0.25586 11 4YY -0.14388 -0.44244 0.28343 -0.19127 -0.50174 12 4ZZ -0.18127 -0.07840 -0.03373 0.42778 0.25780 13 4XY -0.07278 0.08521 -0.27753 0.08529 -0.28950 14 4XZ -0.00028 0.32869 0.22697 -0.30247 0.17005 15 4YZ 0.36541 -0.15927 0.27275 -0.17420 -0.00412 16 2 C 1S 0.03407 -0.08938 0.01297 -0.02720 -0.05371 17 2S 0.09455 -0.27919 0.05796 0.05455 -0.07415 18 2PX -0.07955 0.03221 0.02513 0.09547 0.01489 19 2PY 0.27884 0.18742 -0.14205 -0.06292 0.26146 20 2PZ 0.28483 -0.12020 -0.00522 -0.23996 -0.01741 21 3S -1.04540 4.59357 -0.85934 1.10244 2.05694 22 3PX -0.12946 0.67479 0.13098 0.13288 0.12346 23 3PY 0.02481 1.38410 -0.65260 -0.41100 0.76901 24 3PZ 0.57691 -1.67724 0.05931 -0.50858 -0.55455 25 4XX 0.26541 -0.51324 0.19154 -0.10271 -0.25328 26 4YY -0.12749 0.44670 -0.29225 -0.20562 0.49578 27 4ZZ -0.18554 0.07525 0.03354 0.43445 -0.25375 28 4XY 0.07924 0.07982 -0.26739 -0.08198 -0.29616 29 4XZ 0.00202 -0.32736 -0.22909 -0.30640 -0.17663 30 4YZ -0.36758 -0.15601 0.26081 0.16477 0.00883 31 3 C 1S -0.05277 0.05057 0.00935 0.00434 -0.01495 32 2S 0.00932 0.54479 -0.13397 -0.02022 0.14400 33 2PX -0.01126 0.05767 0.03331 0.15881 0.06907 34 2PY 0.13566 0.02132 -0.07357 -0.07479 0.05917 35 2PZ 0.17627 -0.16775 -0.08318 -0.29251 -0.16376 36 3S 1.42679 -3.16053 -0.04825 -0.42221 -0.44807 37 3PX 0.01737 -0.13407 -0.27579 0.56743 0.18707 38 3PY 0.62983 -1.65806 0.10722 -0.11136 -0.40463 39 3PZ 0.34563 -0.51165 -0.05048 -0.92395 -0.26375 40 4XX -0.09664 0.20111 0.13180 0.35271 0.25411 41 4YY -0.39546 -0.17457 -0.01308 -0.22748 -0.10424 42 4ZZ 0.43165 -0.10767 -0.15514 -0.19324 -0.23089 43 4XY -0.07144 -0.02636 -0.20574 0.29740 -0.00692 44 4XZ -0.55562 0.16058 -0.12967 -0.16917 -0.26014 45 4YZ 0.16952 -0.21538 0.02178 -0.63068 -0.05136 46 4 C 1S 0.02412 -0.02059 0.04959 0.03861 0.00746 47 2S -0.04698 -0.08936 -0.03428 -0.08419 -0.15080 48 2PX 0.11378 -0.08346 -0.00610 0.14904 0.07141 49 2PY 0.10591 -0.00184 -0.21186 0.05665 0.03254 50 2PZ -0.09684 0.05690 -0.01827 -0.11641 -0.03794 51 3S -0.41767 1.58114 -0.97378 -0.73547 0.35673 52 3PX 0.21994 -0.22750 0.00707 0.28159 -0.09085 53 3PY -0.02240 0.35682 -0.76902 0.22998 0.48843 54 3PZ -0.12315 0.37668 0.23174 -0.23008 -0.17904 55 4XX -0.07643 0.06556 0.37621 -0.10063 0.04906 56 4YY -0.02950 0.00025 -0.65066 0.12853 0.05616 57 4ZZ 0.17972 -0.08050 0.41076 0.04036 -0.02685 58 4XY -0.17894 -0.06829 -0.06662 -0.17780 -0.26836 59 4XZ 0.13395 0.00210 -0.03994 0.28996 0.20630 60 4YZ 0.10589 0.04667 0.11289 0.17248 0.26608 61 5 C 1S 0.02381 0.02056 -0.04985 0.03789 -0.00727 62 2S -0.05381 0.09051 0.03557 -0.08682 0.14957 63 2PX 0.11338 0.08307 0.00691 0.15050 -0.07077 64 2PY -0.10286 -0.00063 -0.21231 -0.05667 0.03154 65 2PZ -0.09882 -0.05718 0.01592 -0.11696 0.03799 66 3S -0.38467 -1.58117 0.97816 -0.71231 -0.35984 67 3PX 0.22033 0.22514 -0.00117 0.27875 0.08687 68 3PY 0.01829 0.36414 -0.76271 -0.24117 0.48458 69 3PZ -0.10940 -0.36943 -0.24061 -0.23908 0.18386 70 4XX -0.07565 -0.06502 -0.37418 -0.10862 -0.04545 71 4YY -0.02588 -0.00294 0.64460 0.14467 -0.06540 72 4ZZ 0.17747 0.08203 -0.40712 0.03155 0.03299 73 4XY 0.17934 -0.06888 -0.07897 0.17258 -0.26443 74 4XZ 0.13929 -0.00379 0.03544 0.29545 -0.21080 75 4YZ -0.11157 0.04511 0.13156 -0.16928 0.26168 76 6 C 1S -0.05237 -0.05050 -0.00972 0.00431 0.01517 77 2S 0.02974 -0.54513 0.13531 -0.01542 -0.14392 78 2PX -0.01054 -0.05760 -0.03507 0.15778 -0.06799 79 2PY -0.14266 0.01812 -0.07707 0.07888 0.05750 80 2PZ 0.17592 0.16749 0.08691 -0.29146 0.16181 81 3S 1.39892 3.15966 0.06198 -0.43365 0.43766 82 3PX 0.02271 0.14777 0.27033 0.57351 -0.17871 83 3PY -0.61611 -1.65880 0.10280 0.13696 -0.40736 84 3PZ 0.33927 0.48626 0.06494 -0.92434 0.25061 85 4XX -0.09976 -0.20025 -0.13401 0.35805 -0.25101 86 4YY -0.38958 0.17910 0.00989 -0.24855 0.10422 87 4ZZ 0.42254 0.10263 0.16112 -0.17781 0.22699 88 4XY 0.08124 -0.02831 -0.20557 -0.29121 -0.01652 89 4XZ -0.55580 -0.15873 0.12447 -0.17896 0.26111 90 4YZ -0.19011 -0.21497 0.01111 0.62906 -0.04505 91 7 H 1S -0.09455 0.20696 -0.09224 -0.13013 -0.02321 92 2S -0.07138 -0.53218 0.11228 0.11593 -0.12802 93 8 H 1S -0.09854 -0.20724 0.09280 -0.12845 0.02272 94 2S -0.06586 0.53277 -0.11445 0.11352 0.12954 95 9 H 1S 0.20880 0.06383 0.03318 0.13787 0.03120 96 2S 0.01874 -0.32131 -0.06942 -0.07274 -0.11610 97 10 H 1S -0.03870 -0.11786 -0.08570 -0.01037 -0.08035 98 2S -0.02783 -0.01550 -0.00260 0.00679 0.14579 99 11 H 1S -0.04399 0.11795 0.08549 -0.00925 0.08053 100 2S -0.03119 0.01458 0.00207 0.00915 -0.14523 101 12 H 1S 0.20708 -0.06433 -0.03329 0.13837 -0.03018 102 2S 0.01420 0.31779 0.07045 -0.07307 0.11635 103 13 H 1S -0.07182 0.00745 0.07705 -0.05063 0.11517 104 2S 0.06349 0.05055 -0.09397 -0.01889 -0.03632 105 14 H 1S -0.07109 -0.00748 -0.07674 -0.04920 -0.11559 106 2S 0.06078 -0.04887 0.09474 -0.01784 0.03548 107 15 C 1S -0.02785 -0.00007 -0.00006 0.00551 0.00001 108 2S 0.02444 -0.00239 0.00046 0.03709 0.00003 109 2PX 0.10310 -0.00175 0.00026 -0.00632 0.00110 110 2PY -0.00072 0.23535 0.02728 0.00143 -0.27134 111 2PZ -0.12274 0.00183 -0.00014 0.02123 -0.00192 112 3S 0.80588 0.00345 0.00110 -0.15342 -0.00011 113 3PX 0.39115 0.00160 -0.00091 -0.11057 0.00253 114 3PY 0.00030 0.39400 0.06784 0.00092 -0.32852 115 3PZ -0.14275 0.00420 0.00043 -0.02786 -0.00223 116 4XX 0.03134 -0.00221 -0.00146 0.01818 0.00368 117 4YY -0.07035 0.00808 0.00244 -0.02134 -0.00743 118 4ZZ 0.01360 -0.00530 -0.00090 -0.02562 0.00355 119 4XY -0.00024 0.28311 0.03565 0.00137 -0.30010 120 4XZ -0.21571 0.00418 0.00053 0.02628 -0.00359 121 4YZ 0.00057 -0.32248 -0.04974 -0.00157 0.25988 122 16 C 1S -0.00338 -0.03718 -0.02990 -0.00432 0.02926 123 2S -0.10716 -0.02547 0.04540 -0.00857 0.08026 124 2PX -0.08534 0.07643 -0.05728 -0.04259 -0.02333 125 2PY -0.02826 0.24451 0.12953 -0.01517 -0.21144 126 2PZ -0.01550 -0.01209 0.03318 0.02908 0.04386 127 3S 0.21915 1.12509 0.87364 0.14211 -1.00806 128 3PX -0.08524 0.25880 -0.07010 -0.06013 -0.04910 129 3PY -0.01531 0.61036 0.41175 -0.02308 -0.69739 130 3PZ 0.14447 -0.03513 0.00412 0.03145 -0.12886 131 4XX 0.01008 -0.22873 -0.14837 0.02730 0.26869 132 4YY -0.00467 0.48272 0.28371 -0.01177 -0.45625 133 4ZZ 0.03517 -0.25183 -0.15838 0.00836 0.13800 134 4XY -0.06000 -0.00172 0.03197 0.03687 -0.00090 135 4XZ -0.13987 0.13387 -0.09728 -0.05083 0.00938 136 4YZ 0.00996 0.05854 0.14892 -0.01702 -0.12847 137 17 C 1S -0.00464 0.03701 0.02989 -0.00407 -0.02920 138 2S -0.12360 0.02784 -0.04668 -0.00959 -0.08248 139 2PX -0.08411 -0.08075 0.05628 -0.04319 0.02515 140 2PY 0.02450 0.24432 0.13128 0.01686 -0.21053 141 2PZ -0.01830 0.01685 -0.03168 0.02958 -0.04721 142 3S 0.28918 -1.11991 -0.87357 0.13941 1.01009 143 3PX -0.08372 -0.26404 0.06726 -0.06609 0.05492 144 3PY -0.01756 0.61445 0.41070 0.02829 -0.69907 145 3PZ 0.16675 0.04353 0.00362 0.03914 0.11984 146 4XX 0.00923 0.22722 0.14754 0.02983 -0.26931 147 4YY 0.00209 -0.48438 -0.28607 -0.01811 0.45959 148 4ZZ 0.03140 0.25420 0.16192 0.01252 -0.13943 149 4XY 0.06097 0.00756 0.03471 -0.03436 -0.00695 150 4XZ -0.13299 -0.13585 0.09719 -0.05194 -0.00936 151 4YZ -0.01263 0.04715 0.14262 0.01883 -0.11895 152 18 H 1S -0.05693 -0.00031 0.00012 0.03691 -0.00023 153 2S -0.07240 -0.00114 -0.00040 0.02957 0.00016 154 19 H 1S -0.06714 -0.06855 -0.12550 -0.00564 0.10654 155 2S 0.07605 0.01241 0.04911 -0.03552 -0.20833 156 20 H 1S -0.06630 0.06747 0.12565 -0.00382 -0.10703 157 2S 0.08293 -0.01482 -0.04712 -0.03535 0.20816 158 21 H 1S 0.00950 0.00013 0.00029 -0.01889 -0.00038 159 2S 0.02643 0.00112 -0.00057 -0.02930 0.00069 160 22 O 1S 0.01527 0.03446 0.00226 0.00635 -0.01816 161 2S 0.29893 0.18354 -0.07379 -0.00127 -0.21273 162 2PX 0.00606 -0.04710 -0.02890 -0.01554 0.01852 163 2PY -0.03153 0.02287 0.00774 -0.00593 0.00029 164 2PZ 0.00270 -0.00098 0.01968 -0.00546 -0.01423 165 3S -0.95489 -0.78395 0.14896 -0.07681 0.59669 166 3PX -0.09919 0.11777 0.13738 -0.05915 -0.12064 167 3PY 0.39376 0.27960 -0.02706 0.01095 -0.27006 168 3PZ -0.02429 -0.04061 -0.10392 0.09532 0.09521 169 4XX 0.06725 0.07202 0.03072 -0.02150 -0.10103 170 4YY -0.16772 -0.15051 -0.03560 0.05361 0.16151 171 4ZZ 0.16898 0.21507 0.00887 0.00342 -0.08734 172 4XY 0.03704 -0.06759 -0.04837 0.06757 0.10007 173 4XZ 0.02319 0.15179 -0.05809 0.05998 -0.12735 174 4YZ 0.04039 0.05608 0.02664 -0.03291 -0.09265 175 23 O 1S 0.01555 -0.03431 -0.00215 0.00611 0.01803 176 2S 0.30135 -0.18069 0.07421 -0.00488 0.21366 177 2PX 0.00571 0.04772 0.02894 -0.01538 -0.01843 178 2PY 0.03163 0.02224 0.00804 0.00589 0.00037 179 2PZ 0.00335 0.00137 -0.01974 -0.00538 0.01461 180 3S -0.95440 0.77467 -0.15079 -0.06399 -0.59799 181 3PX -0.09130 -0.12478 -0.13627 -0.05786 0.12143 182 3PY -0.39702 0.27913 -0.03010 -0.00909 -0.26888 183 3PZ -0.03146 0.04417 0.10293 0.09507 -0.09976 184 4XX 0.06826 -0.07441 -0.03046 -0.02030 0.09990 185 4YY -0.17082 0.15259 0.03464 0.05368 -0.15961 186 4ZZ 0.17152 -0.21423 -0.00736 0.00182 0.08563 187 4XY -0.03532 -0.06853 -0.04780 -0.06989 0.09880 188 4XZ 0.02749 -0.15074 0.05839 0.05762 0.12718 189 4YZ -0.04715 0.05961 0.02692 0.03533 -0.09544 171 172 173 174 175 V V V V V Eigenvalues -- 2.73411 2.75473 2.83884 2.84260 2.86766 1 1 C 1S -0.00539 -0.04468 -0.01071 0.00062 -0.00699 2 2S -0.07007 -0.31058 -0.10401 -0.19407 0.03461 3 2PX 0.00793 0.02361 0.00295 -0.02408 -0.01139 4 2PY 0.03399 0.12808 0.03088 -0.01480 0.00088 5 2PZ -0.02338 -0.13442 -0.00587 0.11013 -0.01808 6 3S 0.23213 3.61177 0.41455 -0.95667 0.07827 7 3PX 0.02075 0.76037 0.03244 -0.27890 0.02732 8 3PY -0.01451 -0.66877 -0.16016 -0.08182 0.06890 9 3PZ -0.11947 -1.85028 -0.22480 0.50278 -0.05044 10 4XX -0.02166 -0.19093 -0.01327 0.07388 -0.02074 11 4YY 0.00973 -0.18951 -0.05211 -0.02033 -0.03541 12 4ZZ 0.03987 0.37632 0.06730 -0.01682 0.02976 13 4XY 0.01647 -0.19837 0.04393 0.11725 0.01730 14 4XZ 0.01168 -0.14586 -0.02246 0.04018 0.00017 15 4YZ -0.03699 0.03703 -0.00918 0.00610 -0.03437 16 2 C 1S -0.00362 0.04504 0.01075 -0.00053 -0.00742 17 2S -0.05515 0.31518 0.10569 0.19613 0.03775 18 2PX 0.00745 -0.02553 -0.00312 0.02493 -0.01012 19 2PY -0.03017 0.12911 0.03094 -0.01339 -0.00274 20 2PZ -0.01996 0.13807 0.00577 -0.11201 -0.02305 21 3S 0.09756 -3.62426 -0.41580 0.95765 0.13314 22 3PX -0.00241 -0.75642 -0.03010 0.28260 0.03926 23 3PY -0.01170 -0.70397 -0.16330 -0.07086 -0.06391 24 3PZ -0.05370 1.84887 0.22308 -0.50400 -0.07720 25 4XX -0.01316 0.19614 0.01311 -0.07456 -0.02358 26 4YY 0.01314 0.18391 0.05233 0.02127 -0.03846 27 4ZZ 0.02694 -0.37784 -0.06759 0.01725 0.03433 28 4XY -0.02359 -0.19910 0.04374 0.11791 -0.01362 29 4XZ 0.01515 0.14258 0.02231 -0.04119 -0.00296 30 4YZ 0.03845 0.04466 -0.00690 0.00651 0.03281 31 3 C 1S -0.00391 -0.07875 0.00685 0.04671 -0.00867 32 2S -0.06424 -0.85529 0.03596 0.83573 -0.06287 33 2PX 0.01169 0.08084 0.01148 0.01129 0.00407 34 2PY -0.01185 0.00349 0.01247 0.09137 -0.01344 35 2PZ -0.02485 0.10226 0.05871 -0.01155 -0.02833 36 3S 0.15179 4.50871 0.04018 -2.42278 0.24814 37 3PX 0.02218 0.38459 0.11219 0.31651 0.08760 38 3PY 0.01250 2.06515 0.03611 -1.17107 0.07947 39 3PZ -0.13877 0.17547 -0.02019 -0.19110 -0.25127 40 4XX 0.03283 0.03962 -0.05234 -0.13650 0.04546 41 4YY 0.01816 0.17233 0.03974 -0.03082 -0.02707 42 4ZZ -0.03820 0.01212 0.04764 -0.05259 -0.02492 43 4XY 0.03981 0.16401 0.05382 0.14544 0.05201 44 4XZ 0.02313 -0.42648 -0.03063 0.03829 -0.00914 45 4YZ -0.03231 0.16233 0.04012 -0.06144 -0.06939 46 4 C 1S 0.00481 0.04078 0.00004 -0.02651 0.01073 47 2S 0.04760 0.27518 -0.01065 -0.15109 0.08779 48 2PX -0.00129 0.14966 0.00924 -0.07115 0.00227 49 2PY 0.00450 0.13737 0.01831 0.03079 0.02996 50 2PZ -0.00343 -0.13897 -0.00673 0.02608 -0.02035 51 3S -0.17661 -2.51936 0.00630 1.54164 -0.31686 52 3PX 0.09862 0.91300 0.03513 -0.10942 0.20838 53 3PY 0.02874 0.03844 0.10505 0.46220 0.04006 54 3PZ -0.03759 -0.67249 -0.00712 0.28976 -0.05280 55 4XX -0.00760 -0.19643 -0.05341 -0.04586 -0.03361 56 4YY 0.01918 0.37174 0.07207 0.10769 0.02173 57 4ZZ -0.01841 -0.16635 -0.00181 -0.06421 0.00334 58 4XY -0.01137 -0.09893 0.00594 0.00206 -0.02910 59 4XZ 0.02784 0.26790 0.00218 0.02637 0.04798 60 4YZ -0.00327 0.10807 0.00276 0.02481 0.00413 61 5 C 1S 0.00341 -0.04060 -0.00008 0.02615 0.01209 62 2S 0.03776 -0.27676 0.00959 0.14978 0.09775 63 2PX -0.00557 -0.14983 -0.00952 0.06992 0.00491 64 2PY -0.00054 0.13318 0.01826 0.03244 -0.02945 65 2PZ 0.00131 0.13983 0.00683 -0.02567 -0.02264 66 3S -0.09258 2.51699 -0.00214 -1.53005 -0.39126 67 3PX 0.06588 -0.91269 -0.03754 0.10103 0.22474 68 3PY -0.02749 0.02162 0.10458 0.46618 -0.01894 69 3PZ -0.02034 0.67151 0.01047 -0.27639 -0.06556 70 4XX -0.00237 0.19780 0.05368 0.04661 -0.03383 71 4YY 0.00858 -0.37569 -0.07223 -0.10956 0.02106 72 4ZZ -0.01314 0.17000 0.00200 0.06459 0.00368 73 4XY 0.00721 -0.08854 0.00727 0.00422 0.02780 74 4XZ 0.01895 -0.26898 -0.00227 -0.02818 0.05026 75 4YZ 0.00797 0.09588 0.00115 0.02136 -0.00271 76 6 C 1S -0.00116 0.07857 -0.00684 -0.04671 -0.01029 77 2S -0.03830 0.85663 -0.03439 -0.83344 -0.09251 78 2PX 0.00870 -0.08148 -0.01214 -0.01301 0.00474 79 2PY 0.01365 0.00319 0.01246 0.08925 0.01648 80 2PZ -0.02864 -0.10057 -0.05916 0.01155 -0.02675 81 3S -0.00017 -4.49970 -0.04008 2.42242 0.34768 82 3PX 0.01246 -0.40022 -0.11629 -0.31866 0.08418 83 3PY 0.05410 2.05547 0.04033 -1.15837 -0.12423 84 3PZ -0.14270 -0.14169 0.02164 0.17456 -0.24725 85 4XX 0.03213 -0.04417 0.05251 0.13741 0.04965 86 4YY 0.01161 -0.17436 -0.04036 0.03296 -0.02598 87 4ZZ -0.03631 -0.00523 -0.04743 0.04855 -0.02060 88 4XY -0.03569 0.15993 0.05348 0.14564 -0.04946 89 4XZ 0.03636 0.42169 0.03116 -0.03285 -0.01532 90 4YZ 0.03875 0.16175 0.04032 -0.06290 0.06524 91 7 H 1S 0.01868 -0.10965 -0.00551 0.02108 0.00421 92 2S 0.00604 0.47622 0.06958 -0.09759 0.02631 93 8 H 1S 0.02288 0.10823 0.00536 -0.02136 0.00225 94 2S -0.01000 -0.47757 -0.06939 0.09774 0.03162 95 9 H 1S -0.03698 -0.11765 -0.02172 0.02035 -0.00430 96 2S 0.01962 0.48952 0.06144 -0.19482 0.02298 97 10 H 1S -0.00342 0.07868 0.01799 -0.08075 -0.00350 98 2S -0.00707 0.00665 -0.01127 -0.11453 -0.04145 99 11 H 1S -0.00488 -0.07888 -0.01814 0.08046 -0.00095 100 2S -0.00605 -0.00695 0.01116 0.11415 -0.04026 101 12 H 1S -0.03204 0.11931 0.02076 -0.02345 -0.00562 102 2S 0.00610 -0.48836 -0.06442 0.18628 0.03322 103 13 H 1S 0.02828 -0.13914 0.00092 0.02720 0.04236 104 2S -0.03711 -0.02068 -0.02705 0.01629 -0.03243 105 14 H 1S 0.03349 0.13814 -0.00120 -0.02786 0.03880 106 2S -0.03483 0.02159 0.02768 -0.01324 -0.03241 107 15 C 1S 0.04956 -0.00132 0.00008 0.00103 -0.08244 108 2S -0.05585 0.00475 -0.00054 -0.00479 0.15864 109 2PX -0.14519 0.00369 0.00177 -0.00247 0.26560 110 2PY 0.00575 0.29805 -0.50274 -0.40256 -0.00255 111 2PZ 0.14901 -0.00245 -0.00324 0.00081 -0.25725 112 3S -1.23319 0.03114 -0.00188 -0.02332 1.97702 113 3PX -0.17720 0.00221 0.00144 -0.00245 0.38995 114 3PY 0.00664 0.33847 -0.45833 -0.20771 0.00035 115 3PZ 0.10703 -0.00204 -0.00305 0.00237 -0.34114 116 4XX 0.43339 -0.01210 0.00255 0.00743 -0.29250 117 4YY -0.76181 0.02087 -0.00746 -0.01168 0.46239 118 4ZZ 0.41291 -0.01178 0.00512 0.00658 -0.25058 119 4XY 0.01439 0.31721 -0.33967 -0.39645 -0.00782 120 4XZ -0.02706 0.00226 -0.00384 -0.00158 -0.18630 121 4YZ -0.01642 -0.25694 0.40399 0.23266 0.00868 122 16 C 1S 0.02942 -0.00749 -0.05166 -0.10590 0.03810 123 2S -0.05707 0.02776 -0.22685 -0.81918 -0.15836 124 2PX 0.24169 -0.06915 -0.02182 -0.26382 0.34320 125 2PY 0.16782 0.16749 0.30133 0.10844 0.11015 126 2PZ -0.12562 -0.03044 -0.05006 0.00865 -0.21295 127 3S -0.65128 0.23039 2.47754 5.76452 -1.06731 128 3PX 0.19650 -0.05208 -0.29728 -0.77838 0.44683 129 3PY 0.19861 0.49098 1.08943 2.14138 0.38036 130 3PZ -0.19286 -0.14006 0.67023 2.02232 -0.35075 131 4XX -0.03769 -0.24927 -0.24769 -0.00892 -0.24896 132 4YY -0.03652 0.43726 0.62038 0.22367 0.20913 133 4ZZ 0.10890 -0.09226 -0.29131 -0.05159 -0.01175 134 4XY -0.23731 -0.00946 0.43538 -0.19560 -0.17954 135 4XZ 0.17892 -0.12978 -0.05216 -0.38562 0.40386 136 4YZ 0.15506 0.14624 -0.33889 0.49744 0.13422 137 17 C 1S 0.02996 0.00649 0.05163 0.10565 0.04042 138 2S -0.05592 -0.03131 0.22921 0.83297 -0.13865 139 2PX 0.24309 0.06135 0.01894 0.25841 0.34700 140 2PY -0.15451 0.17441 0.30039 0.10874 -0.10159 141 2PZ -0.12544 0.03536 0.05514 -0.00246 -0.21361 142 3S -0.67081 -0.21101 -2.47736 -5.75698 -1.19527 143 3PX 0.19548 0.04066 0.28716 0.75258 0.46542 144 3PY -0.16512 0.48378 1.10357 2.19358 -0.32181 145 3PZ -0.18862 0.15880 -0.65599 -1.99668 -0.40195 146 4XX -0.02966 0.25058 0.24147 0.01426 -0.25211 147 4YY -0.05140 -0.43714 -0.60582 -0.24474 0.21098 148 4ZZ 0.11161 0.09074 0.28210 0.06439 -0.01335 149 4XY 0.23631 -0.01448 0.44199 -0.19980 0.16489 150 4XZ 0.18510 0.12363 0.06094 0.37093 0.41211 151 4YZ -0.15135 0.14168 -0.35338 0.49723 -0.11841 152 18 H 1S -0.07387 0.00140 0.00008 0.00007 -0.04446 153 2S 0.21947 -0.00414 0.00021 0.00213 -0.13631 154 19 H 1S -0.00207 -0.13299 0.16830 -0.34105 0.03269 155 2S 0.07770 0.19375 0.15825 0.75119 0.05373 156 20 H 1S 0.00192 0.13417 -0.16834 0.33853 0.03749 157 2S 0.06972 -0.19059 -0.15953 -0.75729 0.03799 158 21 H 1S -0.08205 0.00163 0.00005 -0.00026 0.00141 159 2S 0.18735 -0.00497 0.00005 0.00267 -0.14016 160 22 O 1S -0.05197 0.01368 -0.04130 -0.01639 -0.00761 161 2S -0.45495 0.24454 -0.38893 -0.84649 -0.09730 162 2PX 0.00508 -0.01039 0.01819 -0.05732 -0.05952 163 2PY -0.05275 0.00855 -0.00702 0.05936 -0.05644 164 2PZ -0.00013 0.02447 -0.02135 0.01065 0.04206 165 3S 1.68253 -0.72249 1.52996 2.69550 0.34593 166 3PX 0.17961 0.09119 0.06476 0.70075 1.15041 167 3PY -0.35487 0.26340 -0.45443 -0.93193 0.34069 168 3PZ -0.04867 -0.15756 0.09243 -0.14614 -0.80894 169 4XX 0.22481 0.09311 0.07501 0.02061 0.34882 170 4YY -0.41389 -0.15122 -0.04688 0.28521 -0.33805 171 4ZZ -0.04986 0.05067 -0.19513 -0.21053 0.01882 172 4XY 0.18896 -0.17220 0.39550 -0.16032 -0.63801 173 4XZ -0.58836 0.07553 -0.24912 -0.12859 -0.25067 174 4YZ -0.19729 0.13844 -0.30539 -0.06975 0.46658 175 23 O 1S -0.05275 -0.01162 0.04144 0.01644 -0.00734 176 2S -0.46938 -0.22426 0.38781 0.84046 -0.07918 177 2PX 0.00484 0.00943 -0.01829 0.05758 -0.05898 178 2PY 0.05287 0.00846 -0.00774 0.05820 0.05646 179 2PZ -0.00025 -0.02378 0.02103 -0.01136 0.04293 180 3S 1.72358 0.65067 -1.52876 -2.68148 0.28774 181 3PX 0.17486 -0.09254 -0.06162 -0.71026 1.14152 182 3PY 0.37208 0.23716 -0.45178 -0.92452 -0.33990 183 3PZ -0.03808 0.15736 -0.09700 0.14961 -0.81400 184 4XX 0.22342 -0.09493 -0.08109 -0.02302 0.33954 185 4YY -0.41276 0.15514 0.06225 -0.27814 -0.32399 186 4ZZ -0.04955 -0.04340 0.18706 0.20683 0.01099 187 4XY -0.17937 -0.16227 0.39011 -0.17204 0.64786 188 4XZ -0.59790 -0.05825 0.25857 0.12880 -0.23601 189 4YZ 0.19192 0.13052 -0.30472 -0.06626 -0.47785 176 177 178 179 180 V V V V V Eigenvalues -- 2.93898 3.11917 3.13328 4.00808 4.10377 1 1 C 1S -0.00518 -0.01678 0.05106 0.02982 -0.04169 2 2S -0.01281 0.19020 -0.04189 -0.26586 0.44865 3 2PX 0.07583 0.00855 -0.00531 -0.00324 -0.04654 4 2PY 0.40995 -0.02768 0.06281 0.02979 0.03930 5 2PZ -0.23491 -0.07290 0.07950 -0.00228 0.05024 6 3S 0.35574 1.00731 -1.67607 -0.04795 -1.12225 7 3PX 0.22954 0.28450 -0.32324 -0.04982 -0.16399 8 3PY 1.31690 -0.24167 0.41317 -0.02386 0.32510 9 3PZ -1.01563 -0.43920 0.73540 0.00673 0.58323 10 4XX 0.01597 -0.13782 0.29271 0.13476 -0.14127 11 4YY -0.64206 0.13772 -0.35072 0.13214 -0.32318 12 4ZZ 0.60479 -0.10611 0.13674 0.12817 -0.26591 13 4XY 0.16742 0.00386 -0.19275 0.01422 -0.00900 14 4XZ -0.23311 0.01106 -0.07680 0.02773 0.04575 15 4YZ -0.35899 -0.20645 0.68048 -0.00482 0.03029 16 2 C 1S 0.00512 0.01679 -0.05110 0.02803 0.04017 17 2S 0.01210 -0.19339 0.04051 -0.24365 -0.43606 18 2PX -0.07959 -0.00855 0.00477 -0.00349 0.04743 19 2PY 0.40569 -0.02908 0.06353 -0.03234 0.03955 20 2PZ 0.24040 0.07331 -0.07851 -0.00310 -0.05198 21 3S -0.35205 -1.00298 1.67936 -0.07190 1.12030 22 3PX -0.24135 -0.28339 0.31908 -0.04902 0.16041 23 3PY 1.29971 -0.25097 0.42593 0.01433 0.33649 24 3PZ 1.03240 0.43320 -0.73122 0.01834 -0.57576 25 4XX -0.01891 0.13726 -0.29007 0.12726 0.13564 26 4YY 0.65309 -0.13156 0.33153 0.11846 0.31655 27 4ZZ -0.61265 0.10179 -0.11966 0.11831 0.26147 28 4XY 0.15718 0.00631 -0.20065 -0.01361 -0.01012 29 4XZ 0.23858 -0.00791 0.06818 0.02760 -0.04720 30 4YZ -0.33627 -0.21070 0.68879 0.00528 0.03225 31 3 C 1S -0.00779 -0.04138 0.03850 -0.00809 0.00767 32 2S 0.08097 -0.47216 -0.17039 -0.11433 0.53577 33 2PX -0.14681 0.01533 0.02656 -0.00910 0.01097 34 2PY 0.11638 -0.03439 -0.08029 -0.01882 0.00767 35 2PZ 0.30652 0.02921 -0.19898 -0.01013 -0.04922 36 3S 0.76540 1.99498 -1.16120 0.39110 -1.63717 37 3PX -0.66083 0.01854 -0.23618 0.09999 -0.01285 38 3PY 0.22651 0.96495 -0.48557 0.19732 -0.95465 39 3PZ 1.27524 -0.07998 -0.16695 -0.15108 0.03767 40 4XX -0.22122 0.11327 0.03321 0.03928 -0.16982 41 4YY 0.05093 -0.12400 0.46582 -0.00923 -0.11790 42 4ZZ 0.24746 0.14324 -0.37945 0.01462 -0.16693 43 4XY -0.27830 -0.00713 0.00212 0.01932 0.01372 44 4XZ 0.02136 -0.15929 0.39232 -0.00604 0.08478 45 4YZ 0.54686 -0.02379 0.01287 -0.03859 -0.01461 46 4 C 1S -0.00003 0.03444 -0.02858 -0.02526 0.00218 47 2S 0.01999 0.25777 0.05579 0.28627 -0.48231 48 2PX -0.08255 0.04470 -0.09062 0.00565 -0.01356 49 2PY -0.13449 0.02422 -0.04998 0.02494 0.00269 50 2PZ 0.07895 -0.05944 0.06050 -0.01774 0.05240 51 3S 0.11875 -1.73643 0.73060 -0.22566 1.44474 52 3PX -0.51661 0.60505 -0.10006 0.18322 -0.64771 53 3PY -0.75612 -0.34024 0.00828 0.02424 0.39608 54 3PZ 0.17712 -0.22330 0.14862 -0.07219 0.15819 55 4XX 0.22894 -0.03407 0.03800 -0.15618 0.15241 56 4YY -0.36692 -0.00707 0.02580 -0.10517 0.16035 57 4ZZ 0.15058 0.01145 -0.17318 -0.13401 0.13991 58 4XY 0.08948 -0.07631 0.24916 -0.01501 0.00224 59 4XZ -0.21890 0.07693 -0.07618 0.03006 -0.06238 60 4YZ -0.09342 0.04477 -0.18165 -0.00197 -0.00336 61 5 C 1S 0.00008 -0.03440 0.02856 -0.02547 -0.00541 62 2S -0.01887 -0.25512 -0.05438 0.28971 0.50007 63 2PX 0.08377 -0.04484 0.09090 0.00560 0.01273 64 2PY -0.13277 0.02239 -0.04846 -0.02453 0.00400 65 2PZ -0.08089 0.05979 -0.06108 -0.01827 -0.05181 66 3S -0.12183 1.72959 -0.73293 -0.22528 -1.43274 67 3PX 0.52479 -0.59949 0.10096 0.18557 0.64411 68 3PY -0.74953 -0.34840 0.01148 -0.02119 0.40324 69 3PZ -0.18756 0.21615 -0.14914 -0.07159 -0.15190 70 4XX -0.23071 0.03459 -0.04232 -0.15768 -0.16399 71 4YY 0.37033 0.00457 -0.01758 -0.10674 -0.17082 72 4ZZ -0.15266 -0.01084 0.16840 -0.13552 -0.15173 73 4XY 0.08027 -0.07537 0.24761 0.01420 0.00118 74 4XZ 0.22101 -0.07802 0.08133 0.03090 0.06104 75 4YZ -0.08300 0.04453 -0.18388 0.00264 -0.00264 76 6 C 1S 0.00780 0.04153 -0.03843 -0.00675 -0.01200 77 2S -0.08107 0.47118 0.17094 -0.12201 -0.50845 78 2PX 0.14566 -0.01459 -0.02574 -0.00862 -0.01126 79 2PY 0.12197 -0.03343 -0.08296 0.01977 0.00616 80 2PZ -0.30480 -0.02912 0.19781 -0.01193 0.04863 81 3S -0.76582 -1.99848 1.15738 0.37780 1.65449 82 3PX 0.66000 -0.01991 0.24447 0.10315 0.01706 83 3PY 0.25140 0.95797 -0.48706 -0.19040 -0.94742 84 3PZ -1.27554 0.09040 0.15903 -0.15648 -0.04940 85 4XX 0.22582 -0.11511 -0.03424 0.04478 0.15559 86 4YY -0.06850 0.12570 -0.46546 -0.00615 0.10015 87 4ZZ -0.23444 -0.14196 0.37987 0.01972 0.14921 88 4XY -0.27535 -0.01093 0.01227 -0.01909 0.01432 89 4XZ -0.03018 0.15864 -0.39203 -0.00602 -0.08340 90 4YZ 0.55004 -0.01738 -0.00402 0.03908 -0.01551 91 7 H 1S -0.00940 0.10132 -0.29436 -0.00910 0.02801 92 2S 0.04389 0.08915 -0.04358 0.02416 -0.17665 93 8 H 1S 0.00924 -0.10134 0.29422 -0.00739 -0.02689 94 2S -0.04371 -0.08863 0.04392 0.02009 0.17451 95 9 H 1S -0.02540 0.05197 -0.21122 0.00263 -0.00351 96 2S 0.06405 0.16560 0.02603 0.06779 -0.23860 97 10 H 1S 0.01515 0.02024 -0.00680 0.01358 -0.02414 98 2S 0.03327 -0.04590 -0.04721 -0.05575 0.14402 99 11 H 1S -0.01501 -0.01989 0.00695 0.01322 0.02538 100 2S -0.03346 0.04563 0.04692 -0.05651 -0.14733 101 12 H 1S 0.02512 -0.05125 0.21174 0.00266 0.00476 102 2S -0.06420 -0.16292 -0.02548 0.06866 0.23097 103 13 H 1S 0.02469 -0.10464 -0.07395 0.04739 0.12045 104 2S 0.02957 0.01956 0.11873 -0.05663 -0.04221 105 14 H 1S -0.02446 0.10529 0.07424 0.04678 -0.11941 106 2S -0.02915 -0.01992 -0.11876 -0.05622 0.03912 107 15 C 1S -0.00005 -0.00001 0.00000 -0.12915 0.00047 108 2S 0.00055 0.00186 0.00017 1.10235 -0.00158 109 2PX 0.00023 0.00149 0.00046 -0.15033 -0.00035 110 2PY -0.00020 -0.27293 -0.09313 -0.00130 -0.07197 111 2PZ -0.00015 -0.00205 -0.00065 0.11703 -0.00021 112 3S 0.00030 -0.00248 -0.00074 -1.95713 -0.01188 113 3PX -0.00036 0.00190 0.00069 -0.61542 -0.00040 114 3PY -0.01125 -0.70691 -0.25132 -0.00538 -0.36047 115 3PZ -0.00039 -0.00442 -0.00141 0.60803 0.00057 116 4XX -0.00005 0.00199 0.00094 -0.62889 0.00094 117 4YY 0.00005 -0.00634 -0.00211 -0.46566 0.00358 118 4ZZ -0.00025 0.00312 0.00107 -0.62210 0.00022 119 4XY -0.02144 -0.31578 -0.11166 -0.00132 0.03864 120 4XZ -0.00026 -0.00339 -0.00109 0.04875 0.00110 121 4YZ 0.01304 0.27486 0.09127 0.00186 -0.08785 122 16 C 1S 0.00052 0.06532 0.01604 -0.01567 0.07542 123 2S -0.00265 0.21029 0.12751 0.29440 -0.94708 124 2PX -0.00128 0.36156 0.14182 0.05644 -0.15845 125 2PY 0.01668 0.23864 0.06659 0.05421 0.10254 126 2PZ -0.01067 -0.16194 -0.03185 -0.00521 0.04226 127 3S -0.11925 -3.09800 -0.93704 -0.96854 3.07229 128 3PX 0.15617 1.12114 0.40226 0.39364 -1.38676 129 3PY -0.06281 -0.36067 -0.04246 0.11591 0.66851 130 3PZ -0.08349 -1.51196 -0.56189 -0.35400 1.58422 131 4XX -0.00835 -0.35484 -0.11461 -0.07604 0.48196 132 4YY 0.02334 0.29891 0.07461 -0.08764 0.54733 133 4ZZ -0.01773 0.05094 -0.02132 -0.06044 0.38740 134 4XY -0.06705 -0.41057 -0.14721 0.08108 -0.00756 135 4XZ 0.01211 0.41816 0.16153 0.06936 -0.14781 136 4YZ 0.08307 0.32472 0.09054 -0.05401 0.03094 137 17 C 1S -0.00043 -0.06561 -0.01612 -0.01569 -0.07956 138 2S 0.00203 -0.21446 -0.13055 0.29648 0.97838 139 2PX 0.00155 -0.36447 -0.14276 0.05656 0.15902 140 2PY 0.01640 0.23517 0.06547 -0.05378 0.10185 141 2PZ 0.01064 0.16518 0.03250 -0.00538 -0.04136 142 3S 0.11721 3.10319 0.94161 -0.96562 -3.07205 143 3PX -0.15572 -1.11991 -0.40128 0.39266 1.38424 144 3PY -0.06605 -0.39849 -0.05334 -0.10129 0.70639 145 3PZ 0.08253 1.51418 0.56351 -0.35573 -1.58129 146 4XX 0.00829 0.36287 0.11697 -0.07579 -0.50089 147 4YY -0.02571 -0.31293 -0.07849 -0.09126 -0.56387 148 4ZZ 0.02052 -0.04294 0.02417 -0.05953 -0.40376 149 4XY -0.06654 -0.39928 -0.14236 -0.08096 -0.00840 150 4XZ -0.01328 -0.42742 -0.16421 0.06804 0.14814 151 4YZ 0.08192 0.31705 0.08800 0.05373 0.02989 152 18 H 1S 0.00026 0.00032 0.00018 0.24800 0.00045 153 2S 0.00003 -0.00012 -0.00040 -0.09449 0.00052 154 19 H 1S -0.06213 -0.17503 -0.03615 0.09832 -0.05731 155 2S 0.01386 -0.18794 -0.10281 -0.02551 0.49068 156 20 H 1S 0.06187 0.17610 0.03591 0.09722 0.05926 157 2S -0.01326 0.19247 0.10300 -0.02758 -0.49701 158 21 H 1S -0.00004 0.00020 -0.00004 0.23555 0.00068 159 2S -0.00025 -0.00033 -0.00006 -0.01153 0.00147 160 22 O 1S 0.00547 -0.00881 0.00247 -0.38693 -0.39489 161 2S 0.00407 0.47160 0.14629 -0.41617 -0.60404 162 2PX -0.02012 0.00823 -0.00039 -0.05811 -0.07216 163 2PY -0.00592 0.03182 0.01224 0.13546 0.16199 164 2PZ 0.00745 -0.00259 -0.00559 0.02104 0.01534 165 3S -0.11810 -1.55309 -0.56157 4.73800 5.37060 166 3PX -0.02482 -1.37087 -0.47073 0.21881 0.94013 167 3PY 0.02615 0.04671 0.00615 -0.97644 -0.84841 168 3PZ 0.03484 0.85326 0.30443 -0.03959 -0.44441 169 4XX -0.01300 -0.52815 -0.16764 -1.22743 -1.12973 170 4YY 0.04547 0.30935 0.11711 -1.13946 -1.24729 171 4ZZ -0.00144 -0.11507 -0.01262 -1.32124 -1.35289 172 4XY 0.01367 0.42020 0.14006 0.05226 -0.16400 173 4XZ 0.02816 0.34986 0.12217 -0.09853 -0.24475 174 4YZ -0.00329 -0.32258 -0.10297 -0.08761 0.07534 175 23 O 1S -0.00552 0.00844 -0.00266 -0.38969 0.39201 176 2S -0.00437 -0.46857 -0.14547 -0.41815 0.59961 177 2PX 0.02009 -0.00802 0.00056 -0.05763 0.07102 178 2PY -0.00560 0.03196 0.01207 -0.13752 0.16164 179 2PZ -0.00754 0.00337 0.00575 0.01919 -0.01339 180 3S 0.11954 1.54963 0.56121 4.76663 -5.33193 181 3PX 0.02619 1.36562 0.46893 0.21264 -0.92864 182 3PY 0.02685 0.06831 0.01495 0.98245 -0.85324 183 3PZ -0.03525 -0.85169 -0.30416 -0.02636 0.43069 184 4XX 0.01298 0.51929 0.16443 -1.23612 1.12497 185 4YY -0.04571 -0.29634 -0.11287 -1.15111 1.23414 186 4ZZ 0.00139 0.10658 0.00983 -1.32868 1.34511 187 4XY 0.01562 0.43149 0.14432 -0.05148 -0.16684 188 4XZ -0.02816 -0.34021 -0.11948 -0.10093 0.23919 189 4YZ -0.00516 -0.33158 -0.10620 0.08988 0.07498 181 182 183 184 185 V V V V V Eigenvalues -- 4.14240 4.24228 4.28598 4.38124 4.40258 1 1 C 1S -0.15521 -0.21774 -0.08124 -0.19732 0.22835 2 2S 1.08439 1.19767 0.50046 0.98229 -1.36246 3 2PX 0.02941 -0.02101 0.00792 0.02074 -0.02228 4 2PY -0.04242 -0.04964 -0.02613 -0.02313 -0.15462 5 2PZ -0.02601 0.11097 0.04029 0.07253 -0.05064 6 3S 0.32845 0.93518 0.04802 0.83366 -0.46117 7 3PX -0.06851 0.01489 -0.02432 -0.02554 0.24809 8 3PY 0.06380 0.04505 -0.06345 0.00918 0.13356 9 3PZ 0.08603 -0.21852 0.01630 -0.21818 -0.33462 10 4XX -0.60976 -0.83399 -0.31123 -0.74659 0.87760 11 4YY -0.57410 -0.73918 -0.30032 -0.63296 1.07205 12 4ZZ -0.60725 -0.88664 -0.33354 -0.73214 0.86593 13 4XY 0.00516 -0.02660 0.01344 0.00946 -0.02715 14 4XZ 0.00102 0.01690 0.02945 0.03721 0.00007 15 4YZ -0.01077 0.04066 0.00915 -0.01112 -0.01384 16 2 C 1S -0.15514 -0.21730 -0.08155 -0.22521 -0.20227 17 2S 1.08661 1.19369 0.50144 1.15433 1.23365 18 2PX 0.02778 -0.02148 0.00841 0.02277 0.02152 19 2PY 0.04331 0.04826 0.02513 0.00177 -0.15762 20 2PZ -0.02376 0.11156 0.03971 0.07828 0.03684 21 3S 0.30822 0.93984 0.05081 0.88142 0.34438 22 3PX -0.06956 0.01760 -0.02672 -0.05418 -0.24512 23 3PY -0.07132 -0.03894 0.06253 0.00811 0.12744 24 3PZ 0.09359 -0.22281 0.01762 -0.17331 0.36468 25 4XX -0.60889 -0.83266 -0.31243 -0.85376 -0.77868 26 4YY -0.57650 -0.73507 -0.30096 -0.76856 -0.98545 27 4ZZ -0.60934 -0.88535 -0.33352 -0.83901 -0.76793 28 4XY -0.00528 0.02518 -0.01436 -0.01343 -0.02384 29 4XZ 0.00209 0.01753 0.02870 0.03682 -0.00586 30 4YZ 0.01031 -0.03786 -0.00774 0.01059 -0.01642 31 3 C 1S -0.12455 0.07345 -0.01834 -0.05424 -0.19960 32 2S 0.77109 -0.34108 -0.01361 0.16922 0.67642 33 2PX 0.02796 -0.05757 0.02506 -0.01894 0.02698 34 2PY 0.03378 0.03316 0.01888 0.01464 -0.05857 35 2PZ 0.03368 0.12072 0.00766 0.06715 0.08012 36 3S 0.28737 -0.48598 0.06181 0.19454 1.48082 37 3PX 0.03033 0.21030 -0.19792 -0.00927 0.02934 38 3PY 0.02247 -0.03820 0.04302 0.02861 0.68702 39 3PZ -0.02792 -0.18781 0.14232 -0.19667 0.09935 40 4XX -0.42709 0.19775 0.00835 -0.13599 -0.66232 41 4YY -0.50312 0.29492 -0.05638 -0.19289 -0.62281 42 4ZZ -0.39857 0.33853 0.01869 -0.07754 -0.54901 43 4XY 0.03905 -0.04620 -0.01609 -0.03077 0.01697 44 4XZ -0.06967 -0.00309 -0.03221 0.00827 -0.11842 45 4YZ -0.00971 0.10524 0.00934 0.03509 0.03311 46 4 C 1S -0.19822 0.23390 -0.12246 0.00276 -0.16485 47 2S 1.21956 -1.18516 0.63659 0.04115 0.99870 48 2PX -0.00338 -0.03458 0.03279 0.01873 0.03940 49 2PY 0.02638 -0.00116 0.00593 -0.00416 -0.05565 50 2PZ -0.00162 0.02234 0.00889 0.03670 0.00044 51 3S 0.56929 -1.03702 0.63423 -0.17106 0.35938 52 3PX 0.08674 0.08563 -0.10262 -0.01102 0.10425 53 3PY -0.04798 0.06673 -0.08197 0.02159 -0.03276 54 3PZ -0.03367 -0.05019 -0.05056 -0.16280 -0.31551 55 4XX -0.78430 0.87580 -0.45974 0.00960 -0.64209 56 4YY -0.68103 0.76804 -0.41099 -0.01376 -0.74378 57 4ZZ -0.77956 0.87451 -0.46940 0.00254 -0.61391 58 4XY 0.01216 -0.01708 0.00881 0.01188 0.02346 59 4XZ -0.00982 0.02646 0.00946 0.01068 -0.03067 60 4YZ -0.00903 -0.00029 0.00087 -0.01038 -0.03040 61 5 C 1S -0.19908 0.23416 -0.12057 0.02051 0.16581 62 2S 1.21716 -1.18540 0.62576 -0.07116 -1.01041 63 2PX -0.00393 -0.03438 0.03320 0.01452 -0.04209 64 2PY -0.02596 0.00040 -0.00647 -0.00254 -0.05533 65 2PZ -0.00084 0.02229 0.00864 0.03614 -0.00466 66 3S 0.59616 -1.04458 0.62504 -0.19113 -0.35390 67 3PX 0.07791 0.08810 -0.10547 -0.02648 -0.09999 68 3PY 0.04207 -0.06444 0.08341 -0.02853 -0.03676 69 3PZ -0.03101 -0.05407 -0.04880 -0.12351 0.33017 70 4XX -0.78452 0.87593 -0.45293 0.07982 0.64693 71 4YY -0.68285 0.76922 -0.40278 0.06745 0.75010 72 4ZZ -0.78019 0.87512 -0.46267 0.06949 0.61894 73 4XY -0.01362 0.01791 -0.00905 -0.00886 0.02155 74 4XZ -0.01178 0.02698 0.00997 0.01417 0.02809 75 4YZ 0.01085 -0.00120 -0.00004 0.00654 -0.02803 76 6 C 1S -0.12632 0.07343 -0.01624 -0.02974 0.19888 77 2S 0.79211 -0.34253 -0.02640 0.08649 -0.65594 78 2PX 0.02876 -0.05746 0.02456 -0.02153 -0.02432 79 2PY -0.03397 -0.03525 -0.01921 -0.02147 -0.05373 80 2PZ 0.03250 0.12075 0.00754 0.05548 -0.08864 81 3S 0.26637 -0.47955 0.05612 0.00864 -1.46150 82 3PX 0.03176 0.21319 -0.19972 -0.01350 -0.03247 83 3PY -0.00525 0.03745 -0.04736 0.05821 0.68264 84 3PZ -0.02791 -0.18776 0.14315 -0.20649 -0.06371 85 4XX -0.43706 0.19728 0.01657 -0.05537 0.64976 86 4YY -0.51338 0.29838 -0.04754 -0.11541 0.61780 87 4ZZ -0.40865 0.33683 0.02688 -0.01253 0.53049 88 4XY -0.03801 0.04508 0.01789 0.03201 0.01191 89 4XZ -0.06871 -0.00176 -0.03177 0.02303 0.11761 90 4YZ 0.00781 -0.10591 -0.01145 -0.03158 0.03953 91 7 H 1S 0.05725 0.06780 0.04750 0.09290 -0.05821 92 2S -0.18051 -0.11325 -0.04398 -0.15218 0.28409 93 8 H 1S 0.05769 0.06805 0.04719 0.10030 0.04694 94 2S -0.18253 -0.11170 -0.04531 -0.18672 -0.26357 95 9 H 1S 0.07481 -0.02729 0.01379 0.02292 0.07511 96 2S -0.10866 0.10153 -0.01360 -0.04372 0.05865 97 10 H 1S 0.07539 -0.06480 0.03246 0.01665 0.08505 98 2S -0.22277 0.20977 -0.06235 0.07896 -0.16617 99 11 H 1S 0.07525 -0.06451 0.03206 0.00624 -0.08644 100 2S -0.22237 0.21005 -0.05946 0.09721 0.15760 101 12 H 1S 0.07528 -0.02687 0.01292 0.01410 -0.07559 102 2S -0.11472 0.10295 -0.01118 -0.04920 -0.05779 103 13 H 1S 0.07146 -0.05228 0.01405 -0.00497 -0.01804 104 2S -0.17951 0.21316 -0.17641 -0.06638 0.24313 105 14 H 1S 0.07289 -0.05249 0.01454 -0.00221 0.01808 106 2S -0.17871 0.21409 -0.17849 -0.09311 -0.23116 107 15 C 1S 0.05353 -0.13230 -0.37331 0.23555 -0.01337 108 2S -0.16127 0.94886 2.01727 -1.37900 0.07672 109 2PX 0.01218 -0.03063 -0.08518 0.06437 -0.00347 110 2PY 0.00092 -0.00075 -0.00119 -0.00108 -0.02546 111 2PZ 0.00979 0.07827 0.07523 -0.01400 -0.00029 112 3S -0.47787 0.10037 2.18505 -1.62668 0.10303 113 3PX -0.19693 -0.34331 0.17289 -0.24859 0.02046 114 3PY 0.00188 -0.00247 0.00056 -0.01119 -0.16828 115 3PZ 0.06350 0.05593 -0.08773 0.03552 -0.00306 116 4XX 0.16342 -0.55615 -1.39523 0.96395 -0.05472 117 4YY 0.15670 -0.62755 -1.57397 1.01907 -0.05690 118 4ZZ 0.16444 -0.57829 -1.42319 0.89372 -0.05045 119 4XY -0.00045 -0.00020 0.00088 0.00025 0.00480 120 4XZ 0.04834 0.06741 0.01132 -0.03746 0.00214 121 4YZ 0.00088 -0.00026 -0.00145 -0.00088 -0.02788 122 16 C 1S -0.17983 -0.11095 0.18688 0.21745 -0.09847 123 2S 1.16996 0.67866 -0.86858 -1.10156 0.81441 124 2PX 0.04146 0.01514 -0.01898 0.00123 -0.01076 125 2PY 0.06440 0.06915 -0.01760 -0.02963 -0.05733 126 2PZ -0.03724 -0.00476 0.06058 0.07641 -0.01921 127 3S 0.41082 0.37717 -0.53174 -1.11387 0.40781 128 3PX -0.02093 0.22307 -0.07903 0.01468 -0.35353 129 3PY -0.04666 -0.16963 -0.13700 0.09257 -0.02814 130 3PZ -0.00878 -0.15748 -0.11967 -0.25228 0.02142 131 4XX -0.75675 -0.44137 0.67051 0.84888 -0.49941 132 4YY -0.65550 -0.39741 0.60041 0.74238 -0.51950 133 4ZZ -0.71761 -0.45374 0.68869 0.82008 -0.44640 134 4XY -0.02548 -0.02202 0.02500 0.03076 -0.03226 135 4XZ 0.01925 0.06385 -0.01295 -0.04663 -0.01450 136 4YZ -0.00035 0.01487 0.00732 0.00759 -0.00442 137 17 C 1S -0.17729 -0.11085 0.18623 0.22500 0.07035 138 2S 1.14001 0.67559 -0.86370 -1.17822 -0.67152 139 2PX 0.03774 0.01609 -0.01829 0.00274 0.01032 140 2PY -0.06663 -0.06896 0.01707 0.02293 -0.05921 141 2PZ -0.03750 -0.00627 0.06063 0.07724 0.00833 142 3S 0.47833 0.38736 -0.54520 -1.13207 -0.26738 143 3PX -0.04746 0.21453 -0.07053 0.05255 0.34751 144 3PY 0.02614 0.16519 0.14393 -0.09606 -0.02207 145 3PZ 0.02667 -0.14686 -0.12682 -0.24643 0.01315 146 4XX -0.74223 -0.44024 0.66802 0.89309 0.38922 147 4YY -0.63708 -0.39514 0.59637 0.78673 0.42271 148 4ZZ -0.70518 -0.45312 0.68579 0.85780 0.33943 149 4XY 0.02384 0.02034 -0.02407 -0.03262 -0.03027 150 4XZ 0.01639 0.06340 -0.01214 -0.04487 0.01872 151 4YZ 0.00070 -0.01296 -0.00894 -0.00962 -0.00295 152 18 H 1S 0.01785 0.11624 0.06741 0.03584 -0.00370 153 2S 0.05933 -0.11962 -0.47456 0.26724 -0.01636 154 19 H 1S 0.07524 0.01452 -0.09981 -0.06155 0.05365 155 2S -0.14635 -0.26691 0.11935 0.18408 -0.07209 156 20 H 1S 0.07337 0.01570 -0.10002 -0.06602 -0.04447 157 2S -0.13336 -0.26210 0.11496 0.19155 0.05164 158 21 H 1S -0.01717 0.03351 0.06204 -0.04765 0.00261 159 2S 0.00994 -0.23197 -0.40890 0.20890 -0.01061 160 22 O 1S 0.00971 -0.01801 0.08647 -0.12634 -0.09914 161 2S -0.02922 -0.14084 0.01458 -0.13017 -0.10802 162 2PX 0.03869 0.01470 -0.03346 -0.03596 -0.04405 163 2PY -0.00720 -0.00517 -0.04143 0.07946 0.05101 164 2PZ -0.02000 -0.00235 0.03040 0.01797 0.00104 165 3S -0.00892 0.48626 -1.00964 1.81284 1.14945 166 3PX -0.00199 0.03835 -0.06938 0.10949 0.07798 167 3PY -0.07609 -0.27546 0.03827 -0.22944 -0.14919 168 3PZ 0.00109 0.01469 0.06055 0.00500 -0.00533 169 4XX 0.08479 -0.01118 0.22347 -0.48656 -0.35089 170 4YY 0.03776 0.05222 0.46407 -0.47445 -0.32809 171 4ZZ 0.06102 -0.05039 0.24854 -0.45505 -0.35116 172 4XY -0.04779 0.00847 0.14571 -0.03516 0.01095 173 4XZ -0.07275 -0.08636 0.01807 0.10587 0.00892 174 4YZ 0.02516 -0.03874 -0.12752 0.02069 -0.02019 175 23 O 1S 0.00247 -0.01752 0.08846 -0.11370 0.11503 176 2S -0.04187 -0.14116 0.01804 -0.11680 0.12706 177 2PX 0.03736 0.01521 -0.03338 -0.02984 0.04822 178 2PY 0.00471 0.00570 0.04149 -0.07336 0.06137 179 2PZ -0.01986 -0.00217 0.03108 0.01711 -0.00188 180 3S 0.09375 0.48628 -1.03760 1.66954 -1.38320 181 3PX 0.01698 0.03713 -0.07417 0.09847 -0.09030 182 3PY 0.09408 0.27603 -0.04450 0.21084 -0.18509 183 3PZ -0.00631 0.01710 0.06207 0.00763 -0.00135 184 4XX 0.06434 -0.00885 0.23121 -0.44241 0.41172 185 4YY 0.01662 0.05282 0.46492 -0.43137 0.38600 186 4ZZ 0.03556 -0.04747 0.25856 -0.41081 0.40785 187 4XY 0.05310 -0.00747 -0.14930 0.03413 0.00771 188 4XZ -0.07699 -0.08697 0.01605 0.10578 -0.02135 189 4YZ -0.02776 0.03928 0.13164 -0.02199 -0.01917 186 187 188 189 V V V V Eigenvalues -- 4.46008 4.51338 4.63110 4.88855 1 1 C 1S 0.04110 -0.22560 0.17758 0.02869 2 2S -0.19476 1.06975 -0.74288 -0.22791 3 2PX 0.03072 -0.02617 0.02398 0.02066 4 2PY 0.08460 0.08649 -0.06580 0.03867 5 2PZ -0.11643 0.11598 -0.10535 -0.01619 6 3S -0.74189 2.48043 -1.93386 -2.71450 7 3PX -0.03414 0.19299 -0.09701 -0.53942 8 3PY -0.11950 -0.44039 0.63752 0.12718 9 3PZ 0.21618 -0.75488 0.42619 1.25956 10 4XX 0.17408 -0.81952 0.61529 0.11564 11 4YY 0.17032 -1.00772 0.78781 0.21200 12 4ZZ 0.26097 -0.84571 0.64738 0.22320 13 4XY 0.03904 -0.04286 -0.01947 0.05222 14 4XZ -0.04543 0.02485 -0.04386 -0.03068 15 4YZ -0.13526 0.07543 -0.08259 -0.13180 16 2 C 1S 0.04695 0.22420 -0.17705 -0.02874 17 2S -0.22657 -1.06295 0.74040 0.22817 18 2PX 0.03122 0.02553 -0.02341 -0.02096 19 2PY -0.07911 0.08907 -0.06776 0.03790 20 2PZ -0.11930 -0.11352 0.10400 0.01650 21 3S -0.77994 -2.47265 1.92728 2.71527 22 3PX -0.03563 -0.19084 0.08936 0.54234 23 3PY 0.10538 -0.45391 0.64367 0.15316 24 3PZ 0.22171 0.74807 -0.41490 -1.25927 25 4XX 0.19681 0.81492 -0.61350 -0.11568 26 4YY 0.19332 1.00035 -0.78380 -0.20874 27 4ZZ 0.28601 0.84137 -0.64686 -0.22680 28 4XY -0.03815 -0.04425 -0.01890 0.05309 29 4XZ -0.04710 -0.02533 0.04460 0.03166 30 4YZ 0.13421 0.07691 -0.08398 -0.13108 31 3 C 1S -0.32991 -0.07406 0.04307 0.40728 32 2S 1.71217 0.19398 -0.61529 -0.81501 33 2PX 0.00635 0.02508 -0.01972 -0.03170 34 2PY -0.10458 -0.05442 0.04465 0.22722 35 2PZ -0.02597 -0.07363 0.01515 0.00851 36 3S 2.30620 0.96582 -0.33409 -5.92652 37 3PX -0.08517 -0.20201 -0.34942 0.08269 38 3PY 0.24785 0.35149 -0.14704 -2.17103 39 3PZ -0.05153 0.26109 -0.01665 -0.06875 40 4XX -1.25711 -0.14271 0.32326 1.21156 41 4YY -1.25604 -0.25246 0.26044 1.23133 42 4ZZ -1.34965 -0.34190 0.37712 1.31769 43 4XY -0.03979 0.05370 -0.06314 0.05271 44 4XZ 0.11821 -0.02310 -0.01967 -0.06851 45 4YZ -0.02556 -0.09955 0.02017 0.00730 46 4 C 1S 0.13856 -0.29546 -0.08229 -0.16765 47 2S -0.71703 1.35890 0.39201 0.40501 48 2PX -0.05807 0.06007 0.03277 -0.03081 49 2PY -0.02787 -0.05684 -0.01192 0.00889 50 2PZ 0.04924 -0.03674 0.00384 -0.00066 51 3S -1.11015 2.31859 0.88618 4.09013 52 3PX 0.18006 -0.11546 -0.18121 -0.74316 53 3PY 0.09148 0.33206 0.03992 0.66189 54 3PZ -0.11935 0.02016 -0.04660 0.74862 55 4XX 0.58947 -1.03921 -0.29999 -0.51910 56 4YY 0.48116 -1.21349 -0.36236 -0.58602 57 4ZZ 0.58145 -1.03756 -0.29424 -0.51961 58 4XY 0.09277 -0.00901 -0.04070 -0.10668 59 4XZ -0.08309 -0.01316 0.03051 0.07014 60 4YZ -0.07094 0.02425 -0.00765 0.08775 61 5 C 1S 0.13768 0.29407 0.08253 0.16808 62 2S -0.71290 -1.35171 -0.39290 -0.40723 63 2PX -0.05779 -0.05882 -0.03248 0.02996 64 2PY 0.02719 -0.05804 -0.01223 0.00943 65 2PZ 0.05024 0.03578 -0.00370 0.00056 66 3S -1.10645 -2.30961 -0.89242 -4.08803 67 3PX 0.17784 0.11108 0.18205 0.73723 68 3PY -0.08986 0.33452 0.04150 0.67714 69 3PZ -0.12442 -0.01701 0.04312 -0.73265 70 4XX 0.58778 1.03358 0.30153 0.52254 71 4YY 0.47447 1.20811 0.36306 0.58320 72 4ZZ 0.58052 1.03225 0.29484 0.52412 73 4XY -0.09057 -0.01046 -0.04147 -0.10565 74 4XZ -0.08579 0.01364 -0.03107 -0.07303 75 4YZ 0.06928 0.02680 -0.00649 0.08823 76 6 C 1S -0.33272 0.07608 -0.04454 -0.40722 77 2S 1.72187 -0.20527 0.62368 0.80959 78 2PX 0.00597 -0.02476 0.02035 0.02911 79 2PY 0.10521 -0.05605 0.04667 0.22547 80 2PZ -0.02226 0.07322 -0.01402 -0.00590 81 3S 2.31688 -0.98059 0.33955 5.93867 82 3PX -0.08529 0.20051 0.35851 -0.07812 83 3PY -0.24848 0.35364 -0.15526 -2.15568 84 3PZ -0.05682 -0.25407 0.01757 0.03382 85 4XX -1.26797 0.15034 -0.32991 -1.20812 86 4YY -1.26465 0.26345 -0.26729 -1.23015 87 4ZZ -1.35547 0.34847 -0.38310 -1.31643 88 4XY 0.03836 0.05240 -0.06274 0.05113 89 4XZ 0.11723 0.02369 0.01780 0.07154 90 4YZ 0.02662 -0.10087 0.02334 0.00853 91 7 H 1S 0.02700 0.06629 -0.05885 -0.00721 92 2S 0.03738 0.00252 0.01661 -0.19358 93 8 H 1S 0.02516 -0.06612 0.05877 0.00790 94 2S 0.04070 -0.00490 -0.01663 0.19495 95 9 H 1S 0.05231 0.02485 -0.04244 -0.04840 96 2S -0.31729 0.00259 -0.02495 -0.09858 97 10 H 1S -0.00192 0.00785 -0.00635 -0.14588 98 2S 0.12904 -0.28545 0.00218 -0.16826 99 11 H 1S -0.00083 -0.00771 0.00663 0.14539 100 2S 0.13006 0.28481 -0.00164 0.16797 101 12 H 1S 0.05232 -0.02434 0.04485 0.04445 102 2S -0.31871 0.00167 0.02804 0.09008 103 13 H 1S -0.01181 0.01192 0.02131 0.11177 104 2S 0.15505 0.30568 0.16879 0.08024 105 14 H 1S -0.01125 -0.01172 -0.02147 -0.11167 106 2S 0.15642 -0.30923 -0.17002 -0.07636 107 15 C 1S -0.07809 0.00199 -0.00058 -0.00060 108 2S 0.29822 -0.00807 0.00281 0.00025 109 2PX -0.05114 0.00052 0.00007 -0.00087 110 2PY 0.00058 0.02192 0.03791 -0.07507 111 2PZ 0.00090 0.00039 -0.00020 0.00016 112 3S 0.57937 -0.02183 0.01176 -0.00215 113 3PX 0.24253 -0.00729 0.00259 0.00142 114 3PY 0.00306 0.06953 0.16246 -0.07014 115 3PZ 0.07153 0.00131 0.00052 0.00025 116 4XX -0.27127 0.00681 -0.00225 -0.00124 117 4YY -0.27739 0.00782 -0.00260 -0.00126 118 4ZZ -0.27082 0.00696 -0.00187 -0.00226 119 4XY 0.00022 0.01205 0.00234 -0.01260 120 4XZ -0.01214 0.00029 0.00011 -0.00032 121 4YZ 0.00046 0.01427 0.00535 -0.02500 122 16 C 1S 0.04825 0.05712 0.32997 -0.18671 123 2S 0.00497 -0.26559 -1.30034 -0.00912 124 2PX -0.00983 0.01877 0.00783 -0.05390 125 2PY 0.01572 0.02024 0.13682 -0.03375 126 2PZ 0.00973 -0.02786 0.12395 -0.04546 127 3S -0.61445 -0.45917 -4.02561 4.91143 128 3PX -0.00932 -0.40579 0.25337 -0.43407 129 3PY 0.09414 0.17854 -1.07049 1.08232 130 3PZ -0.22380 0.27330 -0.91167 1.73341 131 4XX 0.08017 0.20293 1.16412 -0.35813 132 4YY 0.10844 0.26850 1.38012 -0.55144 133 4ZZ 0.11700 0.21195 1.14899 -0.44945 134 4XY 0.02154 0.00965 -0.00197 -0.00521 135 4XZ -0.02115 -0.03686 -0.01100 -0.00399 136 4YZ 0.02163 -0.02470 -0.05069 0.02328 137 17 C 1S 0.04795 -0.05736 -0.33309 0.19007 138 2S 0.00750 0.26434 1.31092 0.00480 139 2PX -0.01221 -0.01813 -0.01014 0.05435 140 2PY -0.01602 0.01963 0.13974 -0.03789 141 2PZ 0.00940 0.02840 -0.12332 0.04633 142 3S -0.59533 0.45556 4.04842 -4.93799 143 3PX -0.02536 0.40848 -0.24577 0.42784 144 3PY -0.08938 0.18293 -1.08705 1.12620 145 3PZ -0.21316 -0.27301 0.90440 -1.73642 146 4XX 0.07883 -0.20229 -1.17549 0.36641 147 4YY 0.10698 -0.26771 -1.38829 0.55945 148 4ZZ 0.11459 -0.21328 -1.16118 0.46046 149 4XY -0.02094 0.00887 0.00066 -0.00525 150 4XZ -0.02265 0.03804 0.01153 0.00300 151 4YZ -0.02179 -0.02522 -0.05421 0.02568 152 18 H 1S -0.03391 0.00121 -0.00088 0.00035 153 2S -0.14796 0.00346 -0.00153 -0.00023 154 19 H 1S 0.01325 0.06997 -0.07336 -0.01819 155 2S 0.02318 0.28901 0.02304 0.23173 156 20 H 1S 0.01351 -0.06910 0.07407 0.01543 157 2S 0.02539 -0.29020 -0.02402 -0.23841 158 21 H 1S 0.03542 -0.00016 -0.00024 0.00054 159 2S 0.01210 0.00068 -0.00042 0.00085 160 22 O 1S -0.00308 0.03292 0.08441 -0.13915 161 2S -0.03253 0.01663 0.13667 -0.37961 162 2PX -0.00751 0.02919 0.03365 -0.04625 163 2PY -0.00171 -0.02667 -0.04452 0.05760 164 2PZ 0.01981 0.00893 -0.02209 0.01165 165 3S 0.11343 -0.22596 -1.61726 2.78037 166 3PX 0.08643 0.00942 -0.19317 0.67141 167 3PY 0.00022 0.03271 0.22482 -0.42901 168 3PZ -0.09232 -0.07401 0.01856 -0.20258 169 4XX -0.00121 0.14206 0.32171 -0.37454 170 4YY 0.02485 0.10873 0.28650 -0.44256 171 4ZZ -0.02816 0.12308 0.30634 -0.48072 172 4XY 0.01926 -0.01873 -0.05366 -0.03814 173 4XZ -0.01332 -0.01480 -0.11385 -0.01111 174 4YZ -0.01955 0.02611 0.04656 -0.00673 175 23 O 1S -0.00777 -0.03603 -0.08165 0.13658 176 2S -0.04073 -0.02149 -0.13148 0.37321 177 2PX -0.00924 -0.02956 -0.03215 0.04443 178 2PY -0.00106 -0.02792 -0.04378 0.05641 179 2PZ 0.01979 -0.00957 0.02158 -0.01109 180 3S 0.17700 0.27153 1.57512 -2.73947 181 3PX 0.09659 -0.00629 0.18695 -0.66084 182 3PY 0.01186 0.03907 0.21846 -0.42569 183 3PZ -0.09558 0.07576 -0.01682 0.19682 184 4XX -0.01516 -0.15166 -0.31152 0.36696 185 4YY 0.00896 -0.12088 -0.27994 0.43598 186 4ZZ -0.04390 -0.13260 -0.29523 0.47040 187 4XY -0.01793 -0.01797 -0.05579 -0.03817 188 4XZ -0.01551 0.01469 0.11173 0.01058 189 4YZ 0.02037 0.02608 0.04719 -0.00705 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05288 2 2S -0.06178 0.32534 3 2PX -0.00076 0.00216 0.36174 4 2PY -0.00057 -0.00046 0.00139 0.41343 5 2PZ -0.00138 -0.00616 -0.02975 0.00051 0.39868 6 3S -0.16089 0.24445 -0.00180 -0.01238 0.04422 7 3PX 0.00279 -0.00711 0.22439 0.00843 0.04152 8 3PY -0.00174 0.01255 0.02391 0.13594 -0.00069 9 3PZ -0.00779 0.02741 0.04529 0.01019 0.12257 10 4XX -0.01242 -0.01276 0.00088 0.00304 0.00334 11 4YY -0.01690 -0.00312 0.00116 -0.01276 0.00376 12 4ZZ -0.01762 -0.00193 -0.00630 0.01316 -0.00161 13 4XY 0.00126 -0.00232 0.00060 -0.00115 -0.00819 14 4XZ 0.00365 -0.00774 -0.00198 -0.00767 -0.00580 15 4YZ -0.00181 0.00291 -0.00951 0.00038 0.01383 16 2 C 1S 0.01685 -0.03230 -0.00464 0.07796 -0.00167 17 2S -0.03231 0.05448 0.00401 -0.16001 0.00791 18 2PX -0.00398 0.00268 0.17248 -0.00280 0.07328 19 2PY -0.07797 0.15987 0.00616 -0.31205 0.00552 20 2PZ -0.00279 0.01020 0.07353 -0.00985 0.04467 21 3S -0.00515 0.03323 0.05602 -0.12899 -0.01879 22 3PX -0.00242 0.00468 0.12253 0.00950 0.04461 23 3PY -0.01334 0.04218 0.01062 -0.09231 0.00222 24 3PZ 0.00184 -0.00978 0.03211 -0.02158 0.05360 25 4XX 0.00234 -0.00500 -0.00165 0.00699 0.00067 26 4YY -0.00675 0.01191 0.00009 -0.00566 -0.00132 27 4ZZ 0.00305 -0.00678 0.00012 0.01101 0.00010 28 4XY 0.00011 -0.00018 0.01359 0.00060 -0.00028 29 4XZ -0.00046 0.00122 0.00074 -0.00219 0.00049 30 4YZ -0.00029 -0.00021 0.00002 0.00115 0.01305 31 3 C 1S -0.00345 0.00818 0.00504 -0.01252 -0.00289 32 2S 0.00804 -0.01979 -0.01365 0.03310 0.00869 33 2PX -0.00148 0.00410 -0.02551 -0.00305 -0.01256 34 2PY 0.01126 -0.02644 -0.00538 0.03264 0.00525 35 2PZ 0.00928 -0.03004 -0.01954 0.03525 0.01348 36 3S 0.00742 -0.02009 -0.02431 0.02732 0.04751 37 3PX -0.00293 0.00404 -0.03024 -0.01575 -0.01669 38 3PY 0.00325 -0.00942 -0.01125 -0.00489 0.00255 39 3PZ 0.00561 -0.01566 -0.03618 0.02470 0.01544 40 4XX 0.00023 -0.00042 -0.00114 0.00163 0.00005 41 4YY -0.00183 0.00421 0.00009 -0.00954 -0.00147 42 4ZZ 0.00090 -0.00199 0.00338 0.00303 0.00207 43 4XY 0.00023 -0.00059 0.00229 0.00167 0.00156 44 4XZ -0.00041 0.00070 0.00799 -0.00071 0.00401 45 4YZ -0.00133 0.00243 0.00053 -0.00748 -0.00055 46 4 C 1S -0.00259 0.00493 0.00634 -0.00344 -0.00291 47 2S 0.00458 -0.00839 -0.01689 0.00663 0.00303 48 2PX -0.00597 0.00897 0.02131 -0.01762 0.00225 49 2PY 0.00380 -0.00886 0.01089 -0.01137 0.02813 50 2PZ 0.00469 -0.00882 -0.02028 0.01588 -0.00291 51 3S 0.01247 -0.02386 -0.02632 0.02484 0.01542 52 3PX -0.00422 0.00661 0.00651 -0.02113 0.00256 53 3PY 0.00323 -0.00792 0.02430 -0.00685 0.02870 54 3PZ 0.00240 -0.00445 -0.00488 0.01040 0.00002 55 4XX 0.00008 -0.00010 0.00117 0.00132 0.00007 56 4YY -0.00014 0.00032 -0.00201 -0.00187 0.00007 57 4ZZ -0.00015 0.00004 0.00030 0.00091 -0.00042 58 4XY -0.00016 0.00066 -0.00064 -0.00029 -0.00096 59 4XZ -0.00033 0.00061 0.00097 -0.00125 0.00062 60 4YZ 0.00015 -0.00068 -0.00013 -0.00104 0.00101 61 5 C 1S -0.00307 0.00584 0.00942 0.00210 -0.00923 62 2S 0.00643 -0.01568 -0.02285 -0.00675 0.02436 63 2PX -0.00765 0.02050 -0.00799 0.00326 -0.04210 64 2PY 0.00142 -0.00364 -0.00743 0.00331 0.00417 65 2PZ 0.01220 -0.03135 -0.02574 -0.01240 0.03342 66 3S 0.00767 -0.01433 -0.07577 0.00682 0.02655 67 3PX -0.00551 0.01355 -0.00544 -0.01062 -0.04158 68 3PY 0.00354 -0.00810 -0.02004 0.00331 0.01306 69 3PZ 0.00730 -0.01531 -0.00505 -0.00330 0.02349 70 4XX 0.00036 -0.00107 -0.00763 -0.00054 -0.00257 71 4YY 0.00061 -0.00149 -0.00081 -0.00163 0.00334 72 4ZZ -0.00191 0.00377 0.00920 0.00387 -0.00409 73 4XY -0.00038 0.00100 -0.00098 0.00167 -0.00300 74 4XZ 0.00055 -0.00116 -0.00279 -0.00158 0.00339 75 4YZ 0.00039 -0.00119 0.00106 -0.00052 0.00242 76 6 C 1S 0.01802 -0.03642 -0.01454 -0.03694 0.07158 77 2S -0.03371 0.06365 0.03012 0.07762 -0.14390 78 2PX 0.01735 -0.03893 0.14925 -0.02125 0.13388 79 2PY 0.03830 -0.07610 -0.00009 -0.05014 0.14985 80 2PZ -0.06765 0.14091 0.17022 0.15616 -0.17078 81 3S -0.01086 0.03884 0.00682 0.05421 -0.16238 82 3PX -0.00002 -0.00243 0.11142 -0.00668 0.06017 83 3PY 0.01028 -0.02724 0.01821 -0.00497 0.06401 84 3PZ -0.01390 0.03766 0.09142 0.07013 -0.04760 85 4XX 0.00256 -0.00550 -0.00822 -0.00258 0.00637 86 4YY 0.00150 -0.00316 -0.00014 -0.01213 0.00162 87 4ZZ -0.00421 0.00725 0.00604 0.00860 0.00435 88 4XY -0.00145 0.00291 -0.00429 -0.00025 -0.00489 89 4XZ 0.00188 -0.00344 0.01090 -0.00260 0.00331 90 4YZ 0.00427 -0.00853 -0.00485 0.00312 0.00925 91 7 H 1S -0.06070 0.11402 -0.11131 0.13082 0.20161 92 2S -0.01359 0.02624 -0.10475 0.11606 0.18682 93 8 H 1S 0.01243 -0.02540 0.00491 0.04314 -0.02167 94 2S 0.01470 -0.02499 0.02088 0.08481 -0.04728 95 9 H 1S -0.00843 0.01859 0.00265 -0.03497 -0.00171 96 2S -0.01191 0.02568 -0.00214 -0.06867 -0.01155 97 10 H 1S -0.00107 0.00128 0.00822 0.00095 0.00008 98 2S -0.00150 0.00220 0.03180 0.00615 0.00861 99 11 H 1S 0.00173 -0.00294 -0.03704 -0.00259 -0.01219 100 2S 0.00185 -0.00328 -0.03150 0.00184 -0.01035 101 12 H 1S 0.01183 -0.02432 -0.00176 -0.03570 0.02624 102 2S 0.01284 -0.02456 0.00791 -0.07138 0.04399 103 13 H 1S -0.00780 0.01872 0.02692 0.01505 -0.01819 104 2S -0.01114 0.02704 0.07121 0.02261 -0.02834 105 14 H 1S -0.00060 0.00039 -0.00103 -0.00275 -0.00105 106 2S -0.00113 0.00015 0.00534 -0.00478 0.00490 107 15 C 1S -0.00063 0.00104 -0.00494 -0.00072 -0.00088 108 2S 0.00074 -0.00254 0.01423 0.00243 0.00264 109 2PX 0.00077 -0.00187 0.00760 0.00234 -0.00063 110 2PY -0.00006 0.00001 -0.00208 0.00004 -0.00234 111 2PZ 0.00219 -0.00423 0.01667 -0.00060 -0.00025 112 3S 0.00337 -0.00322 0.02769 -0.00076 0.00428 113 3PX 0.00260 -0.00146 -0.01836 -0.00275 -0.00628 114 3PY -0.00038 0.00045 -0.00590 -0.00012 0.00040 115 3PZ 0.00053 -0.00240 0.02110 -0.00238 -0.00060 116 4XX -0.00050 0.00014 -0.00224 -0.00047 -0.00053 117 4YY -0.00009 0.00011 -0.00079 -0.00020 -0.00045 118 4ZZ 0.00023 0.00011 0.00162 0.00042 0.00025 119 4XY -0.00003 -0.00030 0.00160 0.00009 0.00082 120 4XZ -0.00026 0.00018 -0.00124 -0.00018 -0.00048 121 4YZ -0.00003 -0.00049 0.00179 -0.00001 0.00088 122 16 C 1S -0.00097 0.00271 -0.01039 -0.00233 -0.00706 123 2S 0.00146 -0.00256 0.02579 0.00429 0.01326 124 2PX 0.00360 -0.00762 0.07845 0.01610 0.04496 125 2PY 0.00034 -0.00032 -0.00722 -0.00544 0.00085 126 2PZ 0.00399 -0.00715 0.08252 0.01516 0.04484 127 3S 0.00483 -0.02124 0.03327 0.00718 0.04929 128 3PX 0.00216 -0.00098 0.07388 0.02025 0.03058 129 3PY 0.00086 -0.00775 -0.03343 -0.00934 0.00132 130 3PZ 0.00235 -0.00909 0.05246 0.00604 0.04192 131 4XX 0.00001 0.00007 0.00208 0.00054 0.00071 132 4YY -0.00012 0.00013 0.00029 -0.00064 0.00062 133 4ZZ -0.00034 0.00064 -0.00361 -0.00042 -0.00246 134 4XY 0.00022 -0.00065 0.00031 0.00014 0.00080 135 4XZ 0.00007 0.00011 -0.00023 0.00032 -0.00061 136 4YZ 0.00011 -0.00080 -0.00011 -0.00006 0.00092 137 17 C 1S -0.00154 0.00122 -0.00416 -0.00080 -0.00367 138 2S 0.00147 -0.00539 0.01305 -0.00011 0.01589 139 2PX 0.00465 -0.01385 0.01488 0.00382 0.02147 140 2PY 0.00044 -0.00113 0.00892 0.00420 0.00232 141 2PZ 0.00604 -0.01915 0.00179 -0.00064 0.01971 142 3S 0.00538 0.00495 0.02353 0.01172 -0.00800 143 3PX 0.00441 -0.01681 0.01864 0.00372 0.03745 144 3PY 0.00194 -0.01263 -0.00562 -0.00314 0.02145 145 3PZ 0.00701 -0.00725 0.01423 0.00181 0.00292 146 4XX -0.00003 -0.00016 -0.00288 -0.00034 -0.00002 147 4YY -0.00024 -0.00023 0.00235 -0.00036 0.00189 148 4ZZ -0.00103 0.00075 -0.00272 -0.00011 -0.00269 149 4XY -0.00007 -0.00014 -0.00511 -0.00108 -0.00177 150 4XZ -0.00026 0.00045 -0.00621 -0.00029 -0.00349 151 4YZ 0.00004 -0.00033 -0.00545 -0.00103 -0.00248 152 18 H 1S 0.00147 -0.00216 0.01165 0.00212 0.00197 153 2S 0.00223 -0.00058 -0.01937 0.00600 0.00105 154 19 H 1S -0.00053 -0.00044 -0.01541 -0.00189 -0.00707 155 2S -0.00095 -0.00218 -0.04262 -0.01228 -0.01046 156 20 H 1S -0.00123 0.00413 0.02265 0.00434 0.00502 157 2S -0.00229 0.01018 0.03369 0.00360 -0.00417 158 21 H 1S -0.00095 0.00049 -0.00867 -0.00179 -0.00138 159 2S -0.00069 0.00031 -0.02923 -0.00553 -0.00969 160 22 O 1S -0.00028 0.00171 -0.00459 0.00049 -0.00255 161 2S 0.00120 -0.00279 0.01242 -0.00120 0.00364 162 2PX 0.00099 -0.01296 0.02608 -0.00198 0.01418 163 2PY -0.00056 -0.00109 -0.00333 -0.00464 -0.00339 164 2PZ -0.00104 -0.01390 0.01179 -0.00586 0.00026 165 3S -0.00202 -0.00836 0.02174 -0.00056 0.02343 166 3PX -0.00017 -0.00905 0.01702 -0.00173 0.01305 167 3PY 0.00025 0.00104 -0.00949 -0.00386 -0.00903 168 3PZ -0.00107 -0.00777 0.00440 -0.00446 -0.00469 169 4XX 0.00017 -0.00039 -0.00015 -0.00028 -0.00004 170 4YY -0.00005 0.00031 0.00183 0.00010 -0.00003 171 4ZZ -0.00013 0.00113 -0.00057 0.00012 -0.00163 172 4XY -0.00001 0.00063 -0.00063 0.00022 -0.00093 173 4XZ -0.00015 0.00023 -0.00257 -0.00004 -0.00089 174 4YZ 0.00000 0.00064 -0.00166 0.00010 -0.00024 175 23 O 1S 0.00032 -0.00024 -0.00068 -0.00020 -0.00019 176 2S 0.00027 -0.00064 -0.00005 -0.00098 0.00123 177 2PX -0.00113 0.00248 -0.02471 -0.00059 -0.01334 178 2PY 0.00048 -0.00152 0.00661 0.00329 0.00144 179 2PZ -0.00225 0.00425 -0.03371 -0.00325 -0.01575 180 3S -0.00456 0.00586 0.01219 0.00623 -0.00355 181 3PX -0.00167 0.00403 -0.02331 -0.00059 -0.01620 182 3PY -0.00120 0.00030 0.01401 0.00475 0.00335 183 3PZ -0.00264 0.00382 -0.03716 -0.00447 -0.01637 184 4XX 0.00055 -0.00032 0.00161 -0.00002 0.00117 185 4YY 0.00026 -0.00031 0.00066 -0.00037 0.00077 186 4ZZ 0.00045 -0.00021 -0.00323 -0.00088 -0.00136 187 4XY -0.00007 0.00011 -0.00058 0.00003 -0.00052 188 4XZ 0.00002 0.00004 -0.00065 -0.00005 -0.00026 189 4YZ -0.00014 -0.00001 -0.00032 -0.00003 -0.00002 6 7 8 9 10 6 3S 0.24257 7 3PX 0.00224 0.15244 8 3PY -0.00781 0.01810 0.05655 9 3PZ 0.02002 0.04664 0.01064 0.05868 10 4XX -0.00848 0.00112 0.00049 0.00023 0.00073 11 4YY -0.00284 0.00124 -0.00293 0.00081 0.00011 12 4ZZ -0.00004 -0.00351 0.00275 -0.00110 0.00023 13 4XY -0.00487 -0.00108 0.00052 -0.00213 0.00014 14 4XZ -0.00643 -0.00169 -0.00254 -0.00264 0.00010 15 4YZ 0.00568 -0.00368 -0.00032 0.00216 0.00001 16 2 C 1S -0.00525 -0.00250 0.01333 0.00209 0.00234 17 2S 0.03338 0.00497 -0.04208 -0.01048 -0.00500 18 2PX 0.05493 0.12263 -0.00906 0.03167 -0.00136 19 2PY 0.12978 -0.00817 -0.09272 0.01978 -0.00702 20 2PZ -0.01692 0.04458 -0.00380 0.05383 0.00057 21 3S -0.01058 0.02991 -0.01837 -0.00023 -0.00369 22 3PX 0.02974 0.08613 -0.00139 0.02944 -0.00095 23 3PY 0.01856 0.00201 -0.01841 0.01149 -0.00167 24 3PZ 0.00012 0.02959 -0.01178 0.02523 0.00015 25 4XX -0.00366 -0.00110 0.00163 0.00013 0.00030 26 4YY 0.01127 -0.00067 -0.00262 0.00071 -0.00043 27 4ZZ -0.00830 0.00076 0.00475 0.00052 0.00033 28 4XY -0.00196 0.00862 0.00172 0.00268 0.00008 29 4XZ 0.00239 0.00093 -0.00076 0.00070 0.00001 30 4YZ 0.00460 0.00234 -0.00033 0.00291 0.00010 31 3 C 1S -0.00320 -0.00115 -0.00472 0.00841 -0.00016 32 2S -0.01614 -0.00595 0.01462 -0.00578 0.00034 33 2PX -0.00107 -0.03457 -0.01041 -0.01031 -0.00090 34 2PY -0.08527 0.00027 0.04781 -0.00238 0.00031 35 2PZ 0.04041 0.00027 -0.01125 -0.04402 -0.00104 36 3S -0.00691 -0.00083 0.01293 0.00644 0.00075 37 3PX 0.01595 -0.02883 -0.01864 -0.01618 -0.00129 38 3PY -0.02471 -0.00218 0.00828 -0.00202 0.00005 39 3PZ 0.02261 -0.01893 -0.00932 -0.02279 -0.00028 40 4XX -0.00223 -0.00052 0.00190 0.00063 0.00011 41 4YY 0.00634 -0.00048 -0.00490 0.00001 -0.00017 42 4ZZ -0.00203 0.00261 0.00121 0.00054 0.00001 43 4XY -0.00065 0.00119 0.00029 0.00108 0.00007 44 4XZ 0.00291 0.00619 -0.00057 0.00275 -0.00005 45 4YZ 0.00461 0.00041 -0.00278 -0.00174 -0.00020 46 4 C 1S 0.01289 0.00533 -0.00331 -0.00177 -0.00037 47 2S -0.02301 -0.01314 0.00539 0.00217 0.00060 48 2PX 0.06984 0.03147 -0.01393 -0.01770 -0.00045 49 2PY -0.01682 0.01295 -0.00806 0.01649 -0.00010 50 2PZ -0.03802 -0.01503 0.02262 0.00059 0.00079 51 3S -0.05900 -0.02197 0.02183 0.00581 0.00182 52 3PX 0.03815 0.01318 -0.01124 -0.01016 -0.00037 53 3PY -0.01478 0.02163 0.00107 0.01690 0.00000 54 3PZ -0.01823 -0.00528 0.01239 0.00067 0.00042 55 4XX -0.00089 0.00168 0.00215 0.00057 0.00006 56 4YY 0.00094 -0.00166 -0.00177 0.00003 0.00000 57 4ZZ 0.00213 -0.00017 -0.00072 -0.00140 -0.00008 58 4XY -0.00162 -0.00139 0.00025 0.00090 -0.00003 59 4XZ 0.00258 0.00128 -0.00087 0.00014 0.00000 60 4YZ -0.00064 -0.00015 -0.00135 0.00046 0.00007 61 5 C 1S 0.00467 0.00776 0.00523 -0.00289 -0.00091 62 2S -0.00980 -0.01684 -0.01024 0.00445 0.00155 63 2PX -0.01094 -0.01696 0.01892 0.00196 -0.00133 64 2PY 0.01122 -0.00661 0.00554 -0.00872 0.00100 65 2PZ -0.03349 -0.02380 -0.03535 0.01109 0.00310 66 3S 0.01558 -0.05387 -0.02167 -0.01141 0.00186 67 3PX -0.00829 -0.01325 0.00487 -0.00432 -0.00107 68 3PY -0.00818 -0.01382 0.00688 -0.00285 0.00091 69 3PZ -0.00758 -0.00629 -0.01608 0.00473 0.00168 70 4XX -0.00087 -0.00518 -0.00175 -0.00139 -0.00003 71 4YY -0.00256 -0.00007 -0.00008 0.00117 0.00005 72 4ZZ 0.00351 0.00534 0.00315 -0.00050 -0.00009 73 4XY -0.00146 -0.00173 0.00117 -0.00001 -0.00003 74 4XZ -0.00111 -0.00127 0.00034 0.00112 0.00002 75 4YZ -0.00090 0.00051 -0.00148 0.00103 0.00011 76 6 C 1S 0.01123 0.00620 -0.00719 0.00427 0.00170 77 2S 0.01494 -0.00375 0.01566 -0.03078 -0.00342 78 2PX -0.01582 0.10230 -0.00435 0.05239 0.00584 79 2PY -0.08922 0.02089 0.00821 0.04996 0.00228 80 2PZ 0.06303 0.07602 0.08699 -0.00885 -0.00421 81 3S -0.02549 -0.01912 0.00754 -0.02883 -0.00326 82 3PX -0.00370 0.07458 0.01052 0.03314 0.00252 83 3PY -0.01499 0.01987 0.00321 0.01628 0.00130 84 3PZ 0.00357 0.04354 0.04160 0.00574 -0.00003 85 4XX -0.00146 -0.00441 -0.00229 0.00009 0.00029 86 4YY -0.00533 -0.00004 -0.00293 0.00080 -0.00006 87 4ZZ 0.00804 0.00485 0.00385 0.00251 -0.00012 88 4XY 0.00233 -0.00309 0.00031 -0.00194 -0.00019 89 4XZ -0.00219 0.00799 0.00014 0.00277 0.00009 90 4YZ -0.00519 -0.00123 -0.00014 0.00158 0.00039 91 7 H 1S 0.11530 -0.03945 0.03780 0.05782 -0.00202 92 2S 0.05376 -0.03499 0.02606 0.04108 0.00088 93 8 H 1S -0.06102 -0.00078 0.02107 0.00363 0.00089 94 2S -0.06694 0.00421 0.03706 0.00385 0.00156 95 9 H 1S 0.05350 0.00042 -0.03213 0.00183 -0.00045 96 2S 0.05956 -0.00454 -0.04595 -0.00319 -0.00113 97 10 H 1S 0.02400 0.01565 0.00479 -0.00875 0.00033 98 2S 0.02268 0.03492 0.00913 0.00179 0.00027 99 11 H 1S -0.01665 -0.03324 -0.00210 0.00076 0.00038 100 2S -0.01679 -0.02435 -0.00037 0.00424 -0.00025 101 12 H 1S -0.05371 0.00183 -0.00093 0.01454 -0.00052 102 2S -0.05054 0.00907 -0.00719 0.02088 -0.00017 103 13 H 1S 0.02334 0.01904 0.02473 -0.00725 -0.00103 104 2S 0.02713 0.04598 0.03233 -0.00386 -0.00114 105 14 H 1S 0.01502 -0.00318 -0.01228 -0.00482 -0.00018 106 2S 0.02322 0.00140 -0.01664 -0.00560 -0.00042 107 15 C 1S 0.00230 -0.00399 0.00062 -0.00175 -0.00035 108 2S 0.00128 0.01095 0.00023 0.00299 0.00032 109 2PX 0.00131 0.00801 0.00104 0.00184 0.00052 110 2PY 0.00600 0.00026 -0.00174 -0.00276 0.00010 111 2PZ -0.01352 0.01083 -0.00293 0.00385 0.00118 112 3S 0.00117 0.02223 0.00042 0.00697 0.00019 113 3PX 0.00165 -0.01302 -0.00170 -0.00683 0.00025 114 3PY 0.00595 -0.00287 -0.00152 -0.00337 -0.00008 115 3PZ 0.00148 0.01006 -0.00221 -0.00178 0.00061 116 4XX 0.00186 -0.00224 -0.00030 -0.00171 0.00002 117 4YY 0.00052 -0.00089 -0.00003 -0.00060 -0.00006 118 4ZZ -0.00232 0.00207 0.00023 0.00189 0.00002 119 4XY 0.00123 0.00110 -0.00018 0.00003 0.00008 120 4XZ 0.00000 -0.00104 -0.00015 -0.00053 -0.00001 121 4YZ 0.00142 0.00109 -0.00002 -0.00049 0.00005 122 16 C 1S -0.00036 -0.00741 0.00045 -0.00482 -0.00007 123 2S -0.00063 0.01770 0.00172 0.00923 0.00021 124 2PX -0.02155 0.06886 0.02104 0.04776 0.00001 125 2PY -0.01469 -0.01228 -0.00249 -0.00003 0.00037 126 2PZ -0.02126 0.07580 0.02526 0.04479 0.00041 127 3S -0.02066 0.03163 0.00859 0.02365 0.00072 128 3PX -0.01457 0.05933 0.02030 0.03627 0.00003 129 3PY -0.00762 -0.02658 -0.00730 -0.01005 0.00008 130 3PZ -0.01104 0.05090 0.01311 0.03190 0.00043 131 4XX -0.00065 0.00212 0.00084 0.00110 0.00001 132 4YY 0.00031 0.00006 -0.00065 0.00047 0.00000 133 4ZZ 0.00088 -0.00312 -0.00020 -0.00209 -0.00003 134 4XY 0.00076 0.00117 -0.00030 0.00009 -0.00007 135 4XZ -0.00216 -0.00008 0.00082 0.00076 0.00003 136 4YZ 0.00055 0.00053 -0.00082 0.00059 -0.00007 137 17 C 1S 0.00245 -0.00577 -0.00417 -0.00422 -0.00067 138 2S -0.00161 0.01395 0.00317 0.01079 0.00063 139 2PX 0.01430 0.02825 -0.00251 0.01044 -0.00132 140 2PY 0.01080 0.01599 0.00807 0.00230 0.00004 141 2PZ 0.00179 0.01575 -0.01242 0.01541 -0.00094 142 3S 0.00819 0.02182 0.00303 0.01059 -0.00016 143 3PX 0.01162 0.02758 -0.00397 0.01405 -0.00025 144 3PY -0.00404 0.00359 -0.00165 0.00559 0.00004 145 3PZ 0.00242 0.01832 -0.00354 0.00985 -0.00090 146 4XX -0.00218 -0.00109 -0.00059 0.00116 -0.00008 147 4YY -0.00035 0.00151 0.00031 0.00071 0.00003 148 4ZZ 0.00285 -0.00271 -0.00028 -0.00285 0.00001 149 4XY 0.00170 -0.00380 -0.00118 -0.00269 -0.00002 150 4XZ -0.00049 -0.00414 -0.00096 -0.00182 -0.00016 151 4YZ 0.00039 -0.00498 -0.00190 -0.00259 -0.00004 152 18 H 1S -0.01252 0.01151 -0.00048 0.00800 0.00069 153 2S -0.02095 -0.00592 0.00114 0.00891 0.00032 154 19 H 1S 0.01293 -0.01314 -0.00847 -0.00899 -0.00038 155 2S 0.01740 -0.03186 -0.01690 -0.01752 -0.00057 156 20 H 1S 0.00751 0.01850 0.01263 0.00247 0.00060 157 2S 0.00757 0.02179 0.01582 0.00079 0.00055 158 21 H 1S 0.00606 -0.00956 -0.00131 -0.00633 -0.00018 159 2S 0.00930 -0.02789 -0.00397 -0.01715 0.00002 160 22 O 1S 0.00452 -0.00054 0.00030 -0.00264 -0.00005 161 2S -0.01269 0.00311 0.00062 0.00737 0.00036 162 2PX 0.02683 0.00876 -0.00337 -0.01154 0.00226 163 2PY -0.00662 -0.00930 -0.00186 -0.00786 -0.00040 164 2PZ 0.05497 -0.00685 -0.01047 -0.03903 0.00145 165 3S -0.01333 0.00784 -0.00032 0.00985 0.00063 166 3PX 0.02241 0.00467 -0.00248 -0.01058 0.00167 167 3PY -0.00403 -0.01175 -0.00169 -0.00812 -0.00037 168 3PZ 0.03651 -0.01021 -0.00647 -0.02958 0.00113 169 4XX 0.00104 0.00021 -0.00030 -0.00021 -0.00003 170 4YY 0.00035 0.00160 0.00021 0.00081 0.00001 171 4ZZ -0.00061 -0.00053 0.00045 -0.00017 -0.00001 172 4XY -0.00095 -0.00016 0.00035 0.00029 -0.00011 173 4XZ 0.00092 -0.00175 -0.00044 -0.00101 -0.00007 174 4YZ -0.00210 -0.00084 0.00025 0.00106 -0.00006 175 23 O 1S -0.00378 -0.00083 0.00016 0.00228 0.00012 176 2S 0.01175 0.00133 -0.00180 -0.00626 -0.00045 177 2PX 0.00816 -0.02228 -0.00181 -0.01719 0.00011 178 2PY 0.00581 0.00535 0.00300 -0.00226 0.00001 179 2PZ -0.00587 -0.03605 0.00051 -0.01227 -0.00026 180 3S 0.01304 0.00469 0.00061 -0.00561 -0.00065 181 3PX 0.00510 -0.02250 -0.00214 -0.01486 -0.00009 182 3PY 0.00561 0.00982 0.00309 0.00072 0.00002 183 3PZ -0.00032 -0.03608 -0.00261 -0.01552 -0.00023 184 4XX -0.00029 0.00159 0.00054 0.00091 0.00000 185 4YY 0.00056 0.00072 -0.00012 0.00016 0.00000 186 4ZZ -0.00020 -0.00231 -0.00085 -0.00113 -0.00001 187 4XY -0.00011 -0.00070 0.00006 -0.00049 0.00002 188 4XZ -0.00068 -0.00036 0.00037 0.00015 0.00001 189 4YZ -0.00010 -0.00033 0.00013 0.00000 -0.00001 11 12 13 14 15 11 4YY 0.00111 12 4ZZ -0.00053 0.00108 13 4XY 0.00010 -0.00022 0.00079 14 4XZ 0.00030 -0.00017 0.00003 0.00069 15 4YZ -0.00006 0.00012 -0.00034 -0.00037 0.00134 16 2 C 1S -0.00676 0.00305 -0.00001 -0.00046 0.00012 17 2S 0.01191 -0.00677 -0.00001 0.00121 0.00053 18 2PX -0.00017 0.00019 -0.01359 0.00051 -0.00002 19 2PY 0.00566 -0.01097 0.00030 0.00219 0.00163 20 2PZ -0.00092 -0.00038 0.00032 0.00063 -0.01304 21 3S 0.01140 -0.00838 0.00176 0.00247 -0.00425 22 3PX -0.00076 0.00072 -0.00861 0.00080 -0.00235 23 3PY 0.00264 -0.00475 0.00161 0.00079 -0.00018 24 3PZ 0.00078 0.00035 -0.00266 0.00068 -0.00290 25 4XX -0.00043 0.00033 -0.00008 0.00001 -0.00010 26 4YY -0.00017 -0.00011 -0.00011 -0.00014 -0.00008 27 4ZZ -0.00010 0.00032 0.00029 -0.00006 0.00005 28 4XY 0.00013 -0.00029 0.00030 -0.00012 -0.00048 29 4XZ -0.00014 -0.00006 0.00013 0.00001 0.00022 30 4YZ 0.00005 -0.00003 -0.00049 -0.00023 0.00089 31 3 C 1S -0.00099 0.00000 0.00030 0.00025 -0.00206 32 2S 0.00204 -0.00011 -0.00066 -0.00052 0.00434 33 2PX -0.00253 0.00191 -0.00766 0.00164 -0.00511 34 2PY 0.00419 -0.00070 0.00062 -0.00071 0.00615 35 2PZ 0.00232 0.00280 -0.00779 -0.00027 0.00574 36 3S 0.00167 0.00050 -0.00032 -0.00101 0.00700 37 3PX -0.00137 0.00182 -0.00594 0.00195 -0.00257 38 3PY 0.00115 0.00040 0.00077 -0.00025 0.00327 39 3PZ -0.00042 0.00256 -0.00502 -0.00035 0.00240 40 4XX -0.00011 0.00001 0.00032 -0.00001 -0.00013 41 4YY -0.00005 -0.00024 0.00002 0.00011 -0.00016 42 4ZZ 0.00018 0.00008 -0.00027 0.00002 -0.00013 43 4XY -0.00009 0.00001 -0.00016 -0.00005 -0.00019 44 4XZ -0.00011 0.00004 -0.00043 0.00007 -0.00012 45 4YZ 0.00035 -0.00029 -0.00013 0.00005 0.00027 46 4 C 1S -0.00017 0.00011 -0.00023 0.00007 0.00013 47 2S 0.00034 -0.00023 0.00057 -0.00011 -0.00064 48 2PX 0.00027 -0.00029 0.00078 -0.00013 0.00124 49 2PY 0.00181 -0.00126 -0.00111 0.00046 0.00003 50 2PZ -0.00075 0.00010 0.00085 -0.00046 -0.00079 51 3S 0.00221 -0.00216 0.00321 -0.00086 -0.00089 52 3PX 0.00049 -0.00050 0.00053 -0.00015 0.00144 53 3PY 0.00220 -0.00162 -0.00083 0.00062 0.00010 54 3PZ -0.00021 -0.00028 0.00017 -0.00026 -0.00077 55 4XX 0.00002 -0.00004 0.00040 -0.00005 0.00012 56 4YY -0.00009 0.00003 -0.00004 0.00001 -0.00010 57 4ZZ 0.00003 0.00009 -0.00038 0.00002 0.00010 58 4XY 0.00008 -0.00016 -0.00005 0.00017 -0.00022 59 4XZ -0.00005 0.00000 0.00011 0.00000 -0.00009 60 4YZ -0.00002 0.00008 0.00006 -0.00012 0.00017 61 5 C 1S 0.00078 -0.00107 -0.00015 0.00101 -0.00087 62 2S -0.00159 0.00169 0.00019 -0.00219 0.00187 63 2PX 0.00307 -0.00469 -0.00107 0.00534 -0.00320 64 2PY -0.00114 0.00116 0.00147 -0.00172 0.00217 65 2PZ -0.00277 0.00366 0.00074 -0.00460 0.00239 66 3S -0.00443 0.00341 -0.00085 -0.00305 0.00345 67 3PX 0.00174 -0.00233 -0.00009 0.00305 -0.00264 68 3PY 0.00026 -0.00015 0.00132 -0.00098 0.00217 69 3PZ -0.00144 0.00118 0.00023 -0.00241 0.00142 70 4XX -0.00019 0.00043 -0.00022 0.00020 0.00001 71 4YY 0.00035 -0.00027 0.00007 0.00008 -0.00004 72 4ZZ -0.00006 -0.00022 0.00024 -0.00017 -0.00019 73 4XY -0.00010 -0.00004 -0.00007 0.00013 -0.00004 74 4XZ 0.00023 -0.00023 -0.00016 0.00029 0.00009 75 4YZ 0.00006 0.00002 0.00005 -0.00016 0.00002 76 6 C 1S 0.00116 -0.00345 -0.00161 0.00171 0.00480 77 2S -0.00318 0.00633 0.00316 -0.00341 -0.00890 78 2PX 0.00089 -0.00488 0.00501 -0.00894 0.00494 79 2PY 0.01308 -0.00869 0.00061 0.00392 -0.00207 80 2PZ -0.00321 -0.00378 0.00525 -0.00323 -0.00852 81 3S -0.00252 0.00685 0.00303 -0.00054 -0.01077 82 3PX 0.00168 -0.00454 0.00429 -0.00473 0.00176 83 3PY 0.00406 -0.00314 0.00017 0.00011 -0.00049 84 3PZ -0.00077 -0.00339 0.00406 -0.00245 -0.00326 85 4XX -0.00017 0.00015 -0.00022 0.00014 0.00054 86 4YY 0.00093 -0.00067 0.00013 0.00047 -0.00035 87 4ZZ -0.00043 0.00011 -0.00021 -0.00040 0.00032 88 4XY -0.00008 0.00005 0.00001 0.00021 0.00003 89 4XZ 0.00026 -0.00031 -0.00018 0.00027 -0.00029 90 4YZ -0.00011 0.00034 -0.00017 -0.00004 0.00040 91 7 H 1S -0.00395 0.00546 -0.00609 -0.00805 0.01186 92 2S -0.00346 0.00591 -0.00579 -0.00595 0.01142 93 8 H 1S 0.00198 0.00072 0.00427 0.00006 -0.00768 94 2S -0.00132 0.00196 0.00460 -0.00036 -0.00816 95 9 H 1S -0.00128 -0.00066 0.00015 0.00040 -0.00187 96 2S -0.00116 -0.00080 -0.00050 0.00100 -0.00237 97 10 H 1S -0.00024 0.00001 0.00199 -0.00068 0.00073 98 2S -0.00049 0.00041 0.00197 -0.00073 0.00088 99 11 H 1S -0.00011 0.00000 -0.00100 0.00161 -0.00017 100 2S -0.00013 0.00099 -0.00235 0.00261 -0.00057 101 12 H 1S 0.00801 -0.00365 0.00119 0.00270 -0.00518 102 2S 0.00869 -0.00632 0.00130 0.00324 -0.00299 103 13 H 1S 0.00030 -0.00153 0.00073 0.00071 -0.00057 104 2S 0.00051 -0.00276 0.00151 0.00031 -0.00183 105 14 H 1S 0.00008 0.00060 -0.00109 0.00000 0.00065 106 2S -0.00015 0.00106 -0.00303 0.00003 0.00108 107 15 C 1S -0.00005 -0.00006 0.00008 -0.00018 0.00006 108 2S -0.00014 0.00005 -0.00035 0.00026 -0.00021 109 2PX -0.00004 0.00040 -0.00013 0.00028 -0.00012 110 2PY 0.00017 0.00022 -0.00010 0.00021 -0.00019 111 2PZ -0.00007 -0.00053 -0.00017 0.00000 -0.00041 112 3S -0.00003 0.00022 -0.00080 0.00058 -0.00048 113 3PX -0.00009 -0.00006 0.00061 0.00011 0.00028 114 3PY -0.00014 0.00031 -0.00044 0.00012 0.00010 115 3PZ -0.00006 -0.00119 -0.00025 -0.00020 -0.00051 116 4XX -0.00003 -0.00015 0.00008 -0.00002 0.00003 117 4YY -0.00001 -0.00005 0.00002 -0.00001 0.00001 118 4ZZ 0.00005 0.00019 -0.00005 0.00003 -0.00001 119 4XY 0.00001 -0.00011 0.00012 -0.00001 0.00004 120 4XZ -0.00002 -0.00003 0.00003 -0.00001 0.00002 121 4YZ -0.00003 -0.00013 0.00012 -0.00003 0.00005 122 16 C 1S -0.00008 0.00010 0.00001 -0.00008 -0.00008 123 2S 0.00012 -0.00029 -0.00021 0.00009 -0.00037 124 2PX -0.00024 0.00107 -0.00042 0.00106 0.00011 125 2PY 0.00064 -0.00156 0.00092 -0.00018 0.00006 126 2PZ -0.00022 0.00098 0.00037 0.00100 0.00005 127 3S 0.00148 -0.00067 -0.00076 0.00070 0.00122 128 3PX -0.00034 0.00047 -0.00031 0.00035 -0.00103 129 3PY 0.00077 -0.00056 -0.00052 0.00030 0.00094 130 3PZ 0.00013 0.00068 -0.00044 0.00071 0.00088 131 4XX 0.00001 0.00006 0.00015 -0.00004 0.00003 132 4YY -0.00001 0.00000 -0.00010 0.00003 -0.00006 133 4ZZ 0.00000 -0.00007 0.00009 -0.00006 0.00005 134 4XY -0.00010 0.00026 -0.00032 0.00015 -0.00003 135 4XZ 0.00007 -0.00007 0.00031 -0.00004 0.00013 136 4YZ -0.00011 0.00026 -0.00034 0.00021 -0.00004 137 17 C 1S -0.00013 -0.00089 0.00075 -0.00040 0.00014 138 2S -0.00023 0.00070 -0.00122 0.00092 -0.00013 139 2PX -0.00232 0.00479 -0.00511 0.00328 -0.00089 140 2PY -0.00063 0.00159 -0.00086 0.00037 0.00003 141 2PZ -0.00234 0.00466 -0.00530 0.00444 -0.00094 142 3S -0.00217 0.00273 -0.00186 0.00132 -0.00202 143 3PX -0.00149 0.00312 -0.00435 0.00206 0.00018 144 3PY 0.00030 0.00106 -0.00215 0.00107 0.00055 145 3PZ -0.00158 0.00292 -0.00317 0.00280 -0.00160 146 4XX -0.00001 0.00037 -0.00020 0.00005 0.00004 147 4YY 0.00010 -0.00016 0.00004 -0.00004 -0.00002 148 4ZZ -0.00005 -0.00015 0.00015 -0.00003 0.00003 149 4XY 0.00005 0.00002 -0.00003 0.00002 -0.00002 150 4XZ -0.00008 0.00031 -0.00012 0.00010 -0.00002 151 4YZ 0.00000 -0.00007 -0.00005 0.00005 -0.00004 152 18 H 1S 0.00001 0.00048 -0.00028 0.00024 -0.00015 153 2S 0.00000 0.00171 0.00030 0.00023 0.00054 154 19 H 1S -0.00035 0.00068 -0.00142 0.00027 -0.00022 155 2S -0.00049 0.00119 -0.00243 0.00076 0.00030 156 20 H 1S 0.00039 -0.00079 0.00113 -0.00097 0.00018 157 2S 0.00072 -0.00218 0.00293 -0.00152 -0.00009 158 21 H 1S -0.00010 -0.00065 0.00029 -0.00019 0.00011 159 2S -0.00016 -0.00137 0.00108 -0.00044 0.00037 160 22 O 1S 0.00022 0.00054 -0.00006 0.00006 -0.00003 161 2S -0.00029 -0.00105 0.00022 -0.00005 -0.00010 162 2PX -0.00053 -0.00377 0.00215 -0.00036 0.00046 163 2PY -0.00066 -0.00106 0.00012 -0.00042 -0.00008 164 2PZ -0.00102 -0.00471 0.00241 -0.00037 0.00011 165 3S -0.00013 -0.00194 -0.00017 -0.00085 0.00075 166 3PX -0.00016 -0.00311 0.00186 -0.00069 0.00075 167 3PY -0.00052 -0.00064 0.00043 -0.00020 -0.00008 168 3PZ -0.00047 -0.00393 0.00245 -0.00060 0.00009 169 4XX -0.00010 0.00010 -0.00013 0.00015 -0.00005 170 4YY 0.00006 0.00004 0.00002 0.00002 -0.00006 171 4ZZ 0.00004 -0.00003 0.00017 -0.00010 0.00001 172 4XY 0.00002 0.00013 -0.00006 0.00000 -0.00005 173 4XZ -0.00004 0.00007 -0.00003 0.00006 0.00001 174 4YZ 0.00008 0.00014 -0.00005 -0.00002 0.00001 175 23 O 1S 0.00004 -0.00004 0.00030 0.00006 0.00015 176 2S -0.00015 0.00012 -0.00079 -0.00001 -0.00021 177 2PX -0.00054 -0.00005 -0.00150 -0.00021 -0.00099 178 2PY -0.00045 0.00045 -0.00008 0.00006 0.00002 179 2PZ -0.00032 -0.00137 -0.00077 -0.00040 -0.00059 180 3S -0.00051 -0.00023 -0.00099 -0.00051 -0.00126 181 3PX -0.00044 -0.00009 -0.00101 -0.00026 -0.00097 182 3PY -0.00045 0.00028 -0.00027 -0.00011 -0.00026 183 3PZ -0.00018 -0.00102 -0.00050 -0.00042 -0.00030 184 4XX 0.00000 0.00000 0.00000 0.00004 0.00003 185 4YY 0.00000 0.00004 -0.00007 0.00005 0.00002 186 4ZZ 0.00002 0.00004 -0.00002 0.00003 0.00005 187 4XY -0.00001 -0.00002 -0.00002 0.00000 -0.00005 188 4XZ 0.00002 -0.00002 0.00011 0.00000 0.00004 189 4YZ -0.00004 0.00000 -0.00010 0.00003 -0.00002 16 17 18 19 20 16 2 C 1S 2.05289 17 2S -0.06184 0.32554 18 2PX -0.00080 0.00220 0.36134 19 2PY 0.00058 0.00057 -0.00138 0.41359 20 2PZ -0.00138 -0.00616 -0.03009 -0.00051 0.39865 21 3S -0.16079 0.24435 -0.00171 0.01173 0.04445 22 3PX 0.00274 -0.00697 0.22410 -0.00815 0.04115 23 3PY 0.00192 -0.01309 -0.02356 0.13583 0.00139 24 3PZ -0.00782 0.02732 0.04478 -0.00953 0.12232 25 4XX -0.01240 -0.01280 0.00093 -0.00305 0.00316 26 4YY -0.01697 -0.00300 0.00081 0.01266 0.00440 27 4ZZ -0.01757 -0.00201 -0.00598 -0.01317 -0.00213 28 4XY -0.00126 0.00232 -0.00057 -0.00154 0.00825 29 4XZ 0.00361 -0.00769 -0.00215 0.00771 -0.00545 30 4YZ 0.00186 -0.00300 0.00961 0.00116 -0.01378 31 3 C 1S 0.01802 -0.03642 -0.01495 0.03582 0.07207 32 2S -0.03371 0.06364 0.03092 -0.07535 -0.14491 33 2PX 0.01767 -0.03962 0.14921 0.02120 0.13565 34 2PY -0.03717 0.07378 -0.00052 -0.04572 -0.14688 35 2PZ -0.06820 0.14203 0.17178 -0.15286 -0.17495 36 3S -0.01090 0.03890 0.00775 -0.05189 -0.16293 37 3PX 0.00002 -0.00259 0.11132 0.00691 0.06070 38 3PY -0.01012 0.02675 -0.01881 -0.00319 -0.06297 39 3PZ -0.01406 0.03808 0.09189 -0.06864 -0.04945 40 4XX 0.00254 -0.00545 -0.00829 0.00241 0.00633 41 4YY 0.00163 -0.00342 -0.00032 0.01202 0.00209 42 4ZZ -0.00431 0.00746 0.00623 -0.00853 0.00399 43 4XY 0.00144 -0.00288 0.00405 -0.00042 0.00488 44 4XZ 0.00194 -0.00356 0.01086 0.00262 0.00348 45 4YZ -0.00416 0.00832 0.00482 0.00365 -0.00920 46 4 C 1S -0.00307 0.00585 0.00937 -0.00188 -0.00929 47 2S 0.00643 -0.01569 -0.02276 0.00618 0.02453 48 2PX -0.00765 0.02049 -0.00821 -0.00276 -0.04221 49 2PY -0.00167 0.00426 0.00768 0.00325 -0.00499 50 2PZ 0.01219 -0.03133 -0.02571 0.01175 0.03357 51 3S 0.00772 -0.01439 -0.07515 -0.00794 0.02669 52 3PX -0.00550 0.01350 -0.00574 0.01109 -0.04135 53 3PY -0.00369 0.00844 0.01996 0.00374 -0.01375 54 3PZ 0.00727 -0.01525 -0.00462 0.00297 0.02347 55 4XX 0.00036 -0.00106 -0.00768 0.00048 -0.00262 56 4YY 0.00062 -0.00153 -0.00077 0.00161 0.00348 57 4ZZ -0.00192 0.00380 0.00923 -0.00374 -0.00419 58 4XY 0.00037 -0.00098 0.00094 0.00160 0.00291 59 4XZ 0.00056 -0.00118 -0.00279 0.00153 0.00346 60 4YZ -0.00034 0.00109 -0.00125 -0.00039 -0.00227 61 5 C 1S -0.00258 0.00493 0.00628 0.00354 -0.00287 62 2S 0.00458 -0.00838 -0.01674 -0.00682 0.00297 63 2PX -0.00593 0.00887 0.02118 0.01787 0.00274 64 2PY -0.00392 0.00907 -0.01036 -0.01068 -0.02825 65 2PZ 0.00463 -0.00868 -0.02022 -0.01619 -0.00351 66 3S 0.01242 -0.02377 -0.02595 -0.02529 0.01503 67 3PX -0.00418 0.00652 0.00658 0.02121 0.00317 68 3PY -0.00330 0.00805 -0.02409 -0.00633 -0.02876 69 3PZ 0.00234 -0.00430 -0.00504 -0.01053 -0.00055 70 4XX 0.00008 -0.00008 0.00114 -0.00130 0.00002 71 4YY -0.00013 0.00030 -0.00201 0.00187 0.00014 72 4ZZ -0.00015 0.00006 0.00034 -0.00093 -0.00044 73 4XY 0.00017 -0.00067 0.00066 -0.00035 0.00095 74 4XZ -0.00032 0.00059 0.00096 0.00125 0.00066 75 4YZ -0.00016 0.00069 0.00012 -0.00097 -0.00101 76 6 C 1S -0.00345 0.00817 0.00496 0.01260 -0.00268 77 2S 0.00802 -0.01978 -0.01333 -0.03335 0.00822 78 2PX -0.00135 0.00380 -0.02527 0.00268 -0.01230 79 2PY -0.01140 0.02688 0.00509 0.03331 -0.00509 80 2PZ 0.00914 -0.02974 -0.01893 -0.03520 0.01305 81 3S 0.00747 -0.02011 -0.02441 -0.02823 0.04680 82 3PX -0.00289 0.00386 -0.02993 0.01571 -0.01602 83 3PY -0.00338 0.00973 0.01167 -0.00424 -0.00296 84 3PZ 0.00560 -0.01558 -0.03545 -0.02537 0.01523 85 4XX 0.00024 -0.00043 -0.00104 -0.00167 0.00007 86 4YY -0.00187 0.00428 -0.00006 0.00977 -0.00138 87 4ZZ 0.00093 -0.00205 0.00343 -0.00321 0.00207 88 4XY -0.00020 0.00053 -0.00246 0.00154 -0.00159 89 4XZ -0.00042 0.00072 0.00798 0.00081 0.00401 90 4YZ 0.00128 -0.00232 -0.00046 -0.00728 0.00042 91 7 H 1S 0.01243 -0.02540 0.00526 -0.04280 -0.02230 92 2S 0.01468 -0.02496 0.02153 -0.08393 -0.04853 93 8 H 1S -0.06070 0.11404 -0.11018 -0.13465 0.19978 94 2S -0.01356 0.02617 -0.10382 -0.11961 0.18518 95 9 H 1S 0.01183 -0.02436 -0.00213 0.03534 0.02677 96 2S 0.01284 -0.02459 0.00689 0.07091 0.04494 97 10 H 1S 0.00173 -0.00295 -0.03719 0.00243 -0.01222 98 2S 0.00187 -0.00330 -0.03192 -0.00194 -0.01056 99 11 H 1S -0.00108 0.00128 0.00812 -0.00087 0.00002 100 2S -0.00150 0.00219 0.03147 -0.00597 0.00837 101 12 H 1S -0.00844 0.01859 0.00215 0.03505 -0.00130 102 2S -0.01191 0.02565 -0.00312 0.06886 -0.01067 103 13 H 1S -0.00059 0.00038 -0.00099 0.00276 -0.00098 104 2S -0.00112 0.00014 0.00543 0.00475 0.00504 105 14 H 1S -0.00780 0.01875 0.02711 -0.01456 -0.01837 106 2S -0.01115 0.02705 0.07144 -0.02155 -0.02860 107 15 C 1S -0.00062 0.00101 -0.00491 0.00070 -0.00088 108 2S 0.00075 -0.00247 0.01416 -0.00236 0.00264 109 2PX 0.00077 -0.00178 0.00758 -0.00229 -0.00065 110 2PY 0.00003 0.00004 0.00195 0.00002 0.00237 111 2PZ 0.00216 -0.00419 0.01663 0.00071 -0.00013 112 3S 0.00329 -0.00316 0.02736 0.00094 0.00439 113 3PX 0.00256 -0.00144 -0.01822 0.00266 -0.00616 114 3PY 0.00039 -0.00042 0.00550 -0.00013 -0.00044 115 3PZ 0.00050 -0.00238 0.02112 0.00255 -0.00044 116 4XX -0.00049 0.00013 -0.00219 0.00046 -0.00050 117 4YY -0.00009 0.00010 -0.00077 0.00020 -0.00043 118 4ZZ 0.00023 0.00013 0.00156 -0.00041 0.00022 119 4XY 0.00003 0.00031 -0.00158 0.00009 -0.00081 120 4XZ -0.00026 0.00017 -0.00124 0.00018 -0.00048 121 4YZ 0.00003 0.00050 -0.00184 0.00000 -0.00090 122 16 C 1S -0.00154 0.00121 -0.00410 0.00081 -0.00362 123 2S 0.00145 -0.00537 0.01305 -0.00004 0.01584 124 2PX 0.00465 -0.01388 0.01489 -0.00410 0.02125 125 2PY -0.00054 0.00137 -0.00901 0.00413 -0.00260 126 2PZ 0.00601 -0.01910 0.00149 0.00023 0.01944 127 3S 0.00539 0.00512 0.02243 -0.01079 -0.00897 128 3PX 0.00445 -0.01703 0.01830 -0.00441 0.03726 129 3PY -0.00202 0.01272 0.00518 -0.00221 -0.02143 130 3PZ 0.00701 -0.00706 0.01372 -0.00162 0.00238 131 4XX -0.00003 -0.00014 -0.00290 0.00031 -0.00005 132 4YY -0.00024 -0.00024 0.00223 0.00037 0.00182 133 4ZZ -0.00102 0.00074 -0.00252 0.00011 -0.00257 134 4XY 0.00008 0.00012 0.00517 -0.00105 0.00181 135 4XZ -0.00026 0.00045 -0.00614 0.00028 -0.00347 136 4YZ -0.00002 0.00031 0.00549 -0.00099 0.00254 137 17 C 1S -0.00095 0.00269 -0.01035 0.00235 -0.00698 138 2S 0.00146 -0.00249 0.02551 -0.00421 0.01293 139 2PX 0.00360 -0.00760 0.07804 -0.01591 0.04445 140 2PY -0.00034 0.00033 0.00694 -0.00526 -0.00097 141 2PZ 0.00396 -0.00701 0.08221 -0.01496 0.04431 142 3S 0.00470 -0.02133 0.03387 -0.00816 0.04957 143 3PX 0.00215 -0.00091 0.07329 -0.01956 0.03002 144 3PY -0.00088 0.00805 0.03301 -0.00852 -0.00210 145 3PZ 0.00226 -0.00902 0.05271 -0.00636 0.04184 146 4XX 0.00002 0.00006 0.00210 -0.00054 0.00071 147 4YY -0.00012 0.00012 0.00025 0.00064 0.00061 148 4ZZ -0.00033 0.00065 -0.00358 0.00042 -0.00247 149 4XY -0.00022 0.00067 -0.00029 0.00016 -0.00080 150 4XZ 0.00007 0.00011 -0.00020 -0.00032 -0.00061 151 4YZ -0.00011 0.00080 0.00017 -0.00002 -0.00087 152 18 H 1S 0.00146 -0.00212 0.01161 -0.00208 0.00193 153 2S 0.00223 -0.00057 -0.01924 -0.00621 0.00083 154 19 H 1S -0.00118 0.00406 0.02268 -0.00407 0.00515 155 2S -0.00224 0.01013 0.03359 -0.00281 -0.00391 156 20 H 1S -0.00051 -0.00050 -0.01538 0.00177 -0.00698 157 2S -0.00089 -0.00238 -0.04253 0.01170 -0.00998 158 21 H 1S -0.00094 0.00046 -0.00860 0.00175 -0.00135 159 2S -0.00069 0.00027 -0.02890 0.00541 -0.00953 160 22 O 1S 0.00031 -0.00025 -0.00065 0.00018 -0.00016 161 2S 0.00026 -0.00063 -0.00010 0.00098 0.00126 162 2PX -0.00114 0.00264 -0.02452 0.00062 -0.01326 163 2PY -0.00046 0.00141 -0.00645 0.00318 -0.00136 164 2PZ -0.00227 0.00444 -0.03375 0.00330 -0.01570 165 3S -0.00445 0.00595 0.01196 -0.00584 -0.00398 166 3PX -0.00166 0.00417 -0.02312 0.00063 -0.01621 167 3PY 0.00120 -0.00040 -0.01370 0.00452 -0.00314 168 3PZ -0.00263 0.00392 -0.03725 0.00447 -0.01631 169 4XX 0.00054 -0.00032 0.00159 0.00002 0.00117 170 4YY 0.00025 -0.00031 0.00066 0.00036 0.00080 171 4ZZ 0.00044 -0.00022 -0.00319 0.00086 -0.00130 172 4XY 0.00007 -0.00013 0.00059 0.00002 0.00053 173 4XZ 0.00002 0.00004 -0.00063 0.00005 -0.00025 174 4YZ 0.00014 0.00001 0.00038 -0.00003 0.00005 175 23 O 1S -0.00028 0.00174 -0.00463 -0.00048 -0.00257 176 2S 0.00119 -0.00284 0.01248 0.00125 0.00372 177 2PX 0.00100 -0.01305 0.02613 0.00195 0.01430 178 2PY 0.00060 0.00131 0.00330 -0.00479 0.00338 179 2PZ -0.00102 -0.01399 0.01188 0.00584 0.00048 180 3S -0.00195 -0.00847 0.02205 0.00019 0.02340 181 3PX -0.00015 -0.00911 0.01708 0.00166 0.01308 182 3PY -0.00022 -0.00091 0.00960 -0.00409 0.00908 183 3PZ -0.00104 -0.00786 0.00464 0.00451 -0.00439 184 4XX 0.00015 -0.00039 -0.00017 0.00028 -0.00004 185 4YY -0.00006 0.00033 0.00177 -0.00009 -0.00002 186 4ZZ -0.00015 0.00111 -0.00053 -0.00008 -0.00160 187 4XY 0.00002 -0.00065 0.00066 0.00021 0.00095 188 4XZ -0.00015 0.00023 -0.00258 0.00004 -0.00088 189 4YZ 0.00000 -0.00066 0.00168 0.00012 0.00027 21 22 23 24 25 21 3S 0.24210 22 3PX 0.00232 0.15217 23 3PY 0.00746 -0.01770 0.05652 24 3PZ 0.02038 0.04620 -0.01013 0.05815 25 4XX -0.00856 0.00112 -0.00049 0.00019 0.00074 26 4YY -0.00263 0.00114 0.00294 0.00095 0.00011 27 4ZZ -0.00018 -0.00340 -0.00276 -0.00120 0.00023 28 4XY 0.00489 0.00110 0.00043 0.00217 -0.00014 29 4XZ -0.00630 -0.00174 0.00258 -0.00257 0.00010 30 4YZ -0.00579 0.00374 -0.00014 -0.00214 -0.00001 31 3 C 1S 0.01125 0.00611 0.00722 0.00435 0.00168 32 2S 0.01483 -0.00351 -0.01531 -0.03091 -0.00337 33 2PX -0.01654 0.10243 0.00452 0.05301 0.00596 34 2PY 0.08816 -0.02101 0.00996 -0.04926 -0.00218 35 2PZ 0.06426 0.07648 -0.08610 -0.01064 -0.00415 36 3S -0.02507 -0.01879 -0.00731 -0.02905 -0.00322 37 3PX -0.00377 0.07454 -0.01032 0.03303 0.00261 38 3PY 0.01516 -0.02008 0.00383 -0.01629 -0.00128 39 3PZ 0.00376 0.04362 -0.04127 0.00501 0.00003 40 4XX -0.00144 -0.00447 0.00223 0.00009 0.00028 41 4YY -0.00549 -0.00006 0.00293 0.00092 -0.00005 42 4ZZ 0.00815 0.00491 -0.00384 0.00242 -0.00013 43 4XY -0.00227 0.00292 0.00030 0.00191 0.00020 44 4XZ -0.00226 0.00798 -0.00009 0.00278 0.00009 45 4YZ 0.00494 0.00122 -0.00001 -0.00157 -0.00039 46 4 C 1S 0.00474 0.00775 -0.00510 -0.00303 -0.00092 47 2S -0.00985 -0.01681 0.00999 0.00468 0.00155 48 2PX -0.01082 -0.01703 -0.01912 0.00148 -0.00134 49 2PY -0.01083 0.00674 0.00480 0.00863 -0.00107 50 2PZ -0.03357 -0.02394 0.03512 0.01166 0.00309 51 3S 0.01524 -0.05348 0.02117 -0.01067 0.00185 52 3PX -0.00833 -0.01340 -0.00500 -0.00448 -0.00106 53 3PY 0.00821 0.01369 0.00670 0.00281 -0.00096 54 3PZ -0.00757 -0.00608 0.01605 0.00513 0.00167 55 4XX -0.00089 -0.00524 0.00171 -0.00139 -0.00004 56 4YY -0.00255 -0.00003 0.00011 0.00120 0.00005 57 4ZZ 0.00353 0.00536 -0.00314 -0.00056 -0.00009 58 4XY 0.00149 0.00169 0.00121 -0.00001 0.00003 59 4XZ -0.00109 -0.00125 -0.00033 0.00111 0.00002 60 4YZ 0.00079 -0.00060 -0.00142 -0.00101 -0.00011 61 5 C 1S 0.01292 0.00529 0.00340 -0.00176 -0.00037 62 2S -0.02305 -0.01304 -0.00556 0.00217 0.00062 63 2PX 0.06972 0.03141 0.01455 -0.01741 -0.00044 64 2PY 0.01795 -0.01241 -0.00748 -0.01676 0.00010 65 2PZ -0.03763 -0.01495 -0.02284 0.00001 0.00080 66 3S -0.05899 -0.02180 -0.02218 0.00552 0.00188 67 3PX 0.03800 0.01333 0.01148 -0.00980 -0.00036 68 3PY 0.01532 -0.02139 0.00137 -0.01693 0.00000 69 3PZ -0.01801 -0.00543 -0.01245 0.00028 0.00043 70 4XX -0.00090 0.00165 -0.00213 0.00053 0.00007 71 4YY 0.00095 -0.00165 0.00179 0.00006 0.00000 72 4ZZ 0.00212 -0.00015 0.00069 -0.00138 -0.00008 73 4XY 0.00157 0.00141 0.00022 -0.00090 0.00003 74 4XZ 0.00260 0.00128 0.00090 0.00014 0.00001 75 4YZ 0.00065 0.00016 -0.00132 -0.00046 -0.00007 76 6 C 1S -0.00321 -0.00115 0.00459 0.00851 -0.00016 77 2S -0.01609 -0.00587 -0.01460 -0.00603 0.00033 78 2PX -0.00208 -0.03431 0.00971 -0.00986 -0.00102 79 2PY 0.08458 -0.00106 0.04771 0.00363 -0.00031 80 2PZ 0.04140 0.00041 0.01240 -0.04362 -0.00117 81 3S -0.00693 -0.00097 -0.01296 0.00606 0.00073 82 3PX 0.01554 -0.02846 0.01841 -0.01554 -0.00139 83 3PY 0.02448 0.00214 0.00825 0.00238 -0.00006 84 3PZ 0.02277 -0.01864 0.00944 -0.02241 -0.00036 85 4XX -0.00225 -0.00045 -0.00193 0.00064 0.00012 86 4YY 0.00647 -0.00057 0.00497 0.00000 -0.00018 87 4ZZ -0.00215 0.00264 -0.00127 0.00059 0.00001 88 4XY 0.00053 -0.00129 0.00022 -0.00113 -0.00006 89 4XZ 0.00296 0.00620 0.00061 0.00275 -0.00006 90 4YZ -0.00444 -0.00040 -0.00269 0.00170 0.00020 91 7 H 1S -0.06104 -0.00064 -0.02112 0.00332 0.00096 92 2S -0.06687 0.00442 -0.03703 0.00325 0.00164 93 8 H 1S 0.11523 -0.03908 -0.03897 0.05728 -0.00212 94 2S 0.05367 -0.03476 -0.02691 0.04069 0.00079 95 9 H 1S -0.05371 0.00177 0.00076 0.01459 -0.00051 96 2S -0.05043 0.00874 0.00708 0.02090 -0.00016 97 10 H 1S -0.01664 -0.03332 0.00183 0.00070 0.00036 98 2S -0.01667 -0.02463 0.00024 0.00399 -0.00030 99 11 H 1S 0.02409 0.01560 -0.00448 -0.00891 0.00036 100 2S 0.02289 0.03469 -0.00868 0.00140 0.00030 101 12 H 1S 0.05352 -0.00005 0.03216 0.00220 -0.00045 102 2S 0.05959 -0.00521 0.04606 -0.00266 -0.00115 103 13 H 1S 0.01487 -0.00322 0.01227 -0.00455 -0.00020 104 2S 0.02304 0.00139 0.01666 -0.00522 -0.00047 105 14 H 1S 0.02327 0.01926 -0.02451 -0.00751 -0.00101 106 2S 0.02704 0.04621 -0.03190 -0.00422 -0.00111 107 15 C 1S 0.00236 -0.00397 -0.00058 -0.00177 -0.00034 108 2S 0.00084 0.01090 -0.00031 0.00315 0.00031 109 2PX 0.00069 0.00795 -0.00116 0.00211 0.00052 110 2PY -0.00572 -0.00028 -0.00181 0.00265 -0.00012 111 2PZ -0.01303 0.01084 0.00304 0.00372 0.00116 112 3S 0.00086 0.02200 -0.00038 0.00707 0.00017 113 3PX 0.00129 -0.01294 0.00154 -0.00658 0.00027 114 3PY -0.00591 0.00267 -0.00159 0.00329 0.00008 115 3PZ 0.00152 0.01011 0.00230 -0.00166 0.00061 116 4XX 0.00182 -0.00221 0.00028 -0.00166 0.00002 117 4YY 0.00056 -0.00088 0.00004 -0.00062 -0.00006 118 4ZZ -0.00231 0.00204 -0.00023 0.00186 0.00002 119 4XY -0.00123 -0.00108 -0.00019 -0.00003 -0.00008 120 4XZ 0.00003 -0.00104 0.00015 -0.00054 -0.00001 121 4YZ -0.00139 -0.00114 -0.00004 0.00045 -0.00005 122 16 C 1S 0.00239 -0.00578 0.00412 -0.00412 -0.00066 123 2S -0.00145 0.01395 -0.00315 0.01067 0.00061 124 2PX 0.01477 0.02824 0.00275 0.01016 -0.00140 125 2PY -0.00952 -0.01604 0.00808 -0.00295 -0.00004 126 2PZ 0.00216 0.01534 0.01250 0.01508 -0.00104 127 3S 0.00842 0.02103 -0.00259 0.01002 -0.00021 128 3PX 0.01168 0.02732 0.00408 0.01387 -0.00032 129 3PY 0.00430 -0.00387 -0.00141 -0.00581 -0.00001 130 3PZ 0.00266 0.01789 0.00370 0.00950 -0.00096 131 4XX -0.00216 -0.00112 0.00056 0.00113 -0.00008 132 4YY -0.00031 0.00141 -0.00024 0.00064 0.00003 133 4ZZ 0.00278 -0.00255 0.00023 -0.00272 0.00001 134 4XY -0.00169 0.00386 -0.00119 0.00269 0.00002 135 4XZ -0.00046 -0.00410 0.00095 -0.00181 -0.00017 136 4YZ -0.00049 0.00502 -0.00189 0.00262 0.00004 137 17 C 1S -0.00046 -0.00734 -0.00050 -0.00476 -0.00005 138 2S -0.00049 0.01749 -0.00161 0.00900 0.00020 139 2PX -0.02121 0.06852 -0.02084 0.04696 0.00000 140 2PY 0.01369 0.01182 -0.00248 0.00035 -0.00038 141 2PZ -0.02075 0.07578 -0.02498 0.04400 0.00042 142 3S -0.01995 0.03204 -0.00863 0.02335 0.00071 143 3PX -0.01435 0.05886 -0.01991 0.03555 0.00002 144 3PY 0.00750 0.02608 -0.00701 0.00976 -0.00008 145 3PZ -0.01065 0.05114 -0.01305 0.03155 0.00042 146 4XX -0.00065 0.00214 -0.00083 0.00109 0.00002 147 4YY 0.00037 0.00003 0.00068 0.00046 0.00000 148 4ZZ 0.00077 -0.00310 0.00015 -0.00205 -0.00003 149 4XY -0.00074 -0.00116 -0.00030 -0.00008 0.00007 150 4XZ -0.00210 -0.00006 -0.00083 0.00073 0.00003 151 4YZ -0.00055 -0.00047 -0.00080 -0.00055 0.00008 152 18 H 1S -0.01232 0.01150 0.00050 0.00786 0.00067 153 2S -0.02055 -0.00585 -0.00124 0.00858 0.00031 154 19 H 1S 0.00687 0.01853 -0.01254 0.00269 0.00063 155 2S 0.00689 0.02177 -0.01563 0.00099 0.00061 156 20 H 1S 0.01242 -0.01321 0.00830 -0.00862 -0.00040 157 2S 0.01669 -0.03182 0.01653 -0.01689 -0.00060 158 21 H 1S 0.00602 -0.00949 0.00128 -0.00625 -0.00017 159 2S 0.00911 -0.02764 0.00383 -0.01685 0.00006 160 22 O 1S -0.00389 -0.00085 -0.00026 0.00234 0.00012 161 2S 0.01186 0.00139 0.00197 -0.00630 -0.00045 162 2PX 0.00704 -0.02209 0.00154 -0.01648 0.00009 163 2PY -0.00464 -0.00499 0.00319 0.00188 -0.00001 164 2PZ -0.00671 -0.03590 -0.00083 -0.01173 -0.00027 165 3S 0.01344 0.00461 -0.00026 -0.00590 -0.00066 166 3PX 0.00424 -0.02233 0.00188 -0.01431 -0.00010 167 3PY -0.00494 -0.00943 0.00310 -0.00085 -0.00001 168 3PZ -0.00098 -0.03601 0.00237 -0.01508 -0.00024 169 4XX -0.00029 0.00158 -0.00053 0.00089 0.00000 170 4YY 0.00049 0.00071 0.00011 0.00020 0.00000 171 4ZZ -0.00018 -0.00228 0.00084 -0.00110 -0.00001 172 4XY 0.00015 0.00071 0.00007 0.00048 -0.00002 173 4XZ -0.00068 -0.00034 -0.00038 0.00016 0.00001 174 4YZ 0.00015 0.00036 0.00013 0.00000 0.00001 175 23 O 1S 0.00432 -0.00059 -0.00031 -0.00256 -0.00005 176 2S -0.01240 0.00321 -0.00064 0.00722 0.00037 177 2PX 0.02630 0.00863 0.00335 -0.01110 0.00231 178 2PY 0.00490 0.00933 -0.00239 0.00877 0.00039 179 2PZ 0.05487 -0.00686 0.01084 -0.03833 0.00153 180 3S -0.01262 0.00808 0.00036 0.00955 0.00063 181 3PX 0.02198 0.00456 0.00247 -0.01024 0.00171 182 3PY 0.00299 0.01188 -0.00204 0.00872 0.00036 183 3PZ 0.03643 -0.01007 0.00670 -0.02902 0.00120 184 4XX 0.00103 0.00020 0.00030 -0.00020 -0.00003 185 4YY 0.00023 0.00156 -0.00023 0.00086 0.00001 186 4ZZ -0.00056 -0.00051 -0.00045 -0.00020 0.00000 187 4XY 0.00094 0.00018 0.00034 -0.00027 0.00011 188 4XZ 0.00091 -0.00177 0.00044 -0.00100 -0.00006 189 4YZ 0.00210 0.00085 0.00027 -0.00103 0.00006 26 27 28 29 30 26 4YY 0.00110 27 4ZZ -0.00052 0.00108 28 4XY -0.00009 0.00023 0.00079 29 4XZ 0.00029 -0.00016 -0.00002 0.00068 30 4YZ 0.00005 -0.00011 -0.00035 0.00037 0.00135 31 3 C 1S 0.00130 -0.00356 0.00158 0.00177 -0.00471 32 2S -0.00345 0.00654 -0.00311 -0.00353 0.00871 33 2PX 0.00104 -0.00511 -0.00486 -0.00894 -0.00490 34 2PY -0.01295 0.00864 0.00081 -0.00393 -0.00262 35 2PZ -0.00367 -0.00349 -0.00523 -0.00345 0.00846 36 3S -0.00282 0.00709 -0.00301 -0.00069 0.01062 37 3PX 0.00170 -0.00465 -0.00425 -0.00479 -0.00170 38 3PY -0.00401 0.00313 0.00024 -0.00011 -0.00066 39 3PZ -0.00096 -0.00329 -0.00405 -0.00256 0.00327 40 4XX -0.00015 0.00013 0.00022 0.00015 -0.00055 41 4YY 0.00092 -0.00065 -0.00013 0.00046 0.00037 42 4ZZ -0.00041 0.00010 0.00021 -0.00040 -0.00032 43 4XY 0.00007 -0.00004 0.00001 -0.00021 0.00002 44 4XZ 0.00025 -0.00031 0.00018 0.00027 0.00030 45 4YZ 0.00013 -0.00035 -0.00018 0.00005 0.00043 46 4 C 1S 0.00076 -0.00105 0.00012 0.00100 0.00091 47 2S -0.00155 0.00164 -0.00014 -0.00217 -0.00194 48 2PX 0.00300 -0.00460 0.00094 0.00530 0.00336 49 2PY 0.00118 -0.00120 0.00144 0.00183 0.00229 50 2PZ -0.00271 0.00359 -0.00060 -0.00456 -0.00251 51 3S -0.00434 0.00334 0.00095 -0.00300 -0.00361 52 3PX 0.00168 -0.00228 0.00000 0.00301 0.00271 53 3PY -0.00026 0.00018 0.00130 0.00104 0.00221 54 3PZ -0.00142 0.00115 -0.00015 -0.00239 -0.00146 55 4XX -0.00019 0.00043 0.00022 0.00021 -0.00002 56 4YY 0.00035 -0.00027 -0.00008 0.00008 0.00005 57 4ZZ -0.00007 -0.00022 -0.00024 -0.00018 0.00020 58 4XY 0.00009 0.00005 -0.00007 -0.00013 -0.00004 59 4XZ 0.00023 -0.00023 0.00015 0.00029 -0.00008 60 4YZ -0.00005 -0.00002 0.00005 0.00017 0.00001 61 5 C 1S -0.00017 0.00011 0.00023 0.00008 -0.00014 62 2S 0.00031 -0.00023 -0.00058 -0.00013 0.00064 63 2PX 0.00030 -0.00033 -0.00077 -0.00012 -0.00122 64 2PY -0.00182 0.00125 -0.00108 -0.00047 -0.00004 65 2PZ -0.00080 0.00013 -0.00084 -0.00049 0.00077 66 3S 0.00214 -0.00218 -0.00324 -0.00094 0.00095 67 3PX 0.00054 -0.00055 -0.00053 -0.00013 -0.00142 68 3PY -0.00221 0.00163 -0.00080 -0.00062 0.00000 69 3PZ -0.00026 -0.00025 -0.00018 -0.00028 0.00077 70 4XX 0.00001 -0.00005 -0.00039 -0.00005 -0.00012 71 4YY -0.00009 0.00003 0.00004 0.00000 0.00009 72 4ZZ 0.00003 0.00008 0.00037 0.00003 -0.00009 73 4XY -0.00007 0.00015 -0.00005 -0.00017 -0.00023 74 4XZ -0.00005 0.00000 -0.00011 0.00000 0.00008 75 4YZ 0.00001 -0.00008 0.00005 0.00012 0.00017 76 6 C 1S -0.00105 0.00005 -0.00029 0.00023 0.00204 77 2S 0.00216 -0.00023 0.00064 -0.00048 -0.00431 78 2PX -0.00250 0.00204 0.00764 0.00171 0.00498 79 2PY -0.00439 0.00083 0.00061 0.00068 0.00620 80 2PZ 0.00252 0.00268 0.00776 -0.00009 -0.00567 81 3S 0.00184 0.00035 0.00031 -0.00094 -0.00700 82 3PX -0.00133 0.00190 0.00591 0.00202 0.00250 83 3PY -0.00122 -0.00037 0.00074 0.00024 0.00332 84 3PZ -0.00030 0.00250 0.00503 -0.00025 -0.00241 85 4XX -0.00012 0.00001 -0.00032 -0.00002 0.00013 86 4YY -0.00004 -0.00024 -0.00002 0.00011 0.00015 87 4ZZ 0.00017 0.00010 0.00027 0.00002 0.00013 88 4XY 0.00009 -0.00001 -0.00017 0.00005 -0.00019 89 4XZ -0.00010 0.00004 0.00043 0.00007 0.00011 90 4YZ -0.00036 0.00029 -0.00013 -0.00005 0.00026 91 7 H 1S 0.00173 0.00091 -0.00428 -0.00007 0.00770 92 2S -0.00158 0.00215 -0.00456 -0.00050 0.00810 93 8 H 1S -0.00357 0.00518 0.00622 -0.00786 -0.01209 94 2S -0.00309 0.00565 0.00593 -0.00576 -0.01163 95 9 H 1S 0.00785 -0.00351 -0.00130 0.00264 0.00540 96 2S 0.00859 -0.00622 -0.00141 0.00322 0.00327 97 10 H 1S -0.00010 0.00001 0.00099 0.00162 0.00018 98 2S -0.00011 0.00103 0.00234 0.00265 0.00058 99 11 H 1S -0.00026 -0.00001 -0.00197 -0.00070 -0.00073 100 2S -0.00050 0.00040 -0.00193 -0.00074 -0.00089 101 12 H 1S -0.00133 -0.00061 -0.00015 0.00038 0.00186 102 2S -0.00122 -0.00073 0.00051 0.00099 0.00237 103 13 H 1S 0.00011 0.00059 0.00109 0.00002 -0.00066 104 2S -0.00008 0.00104 0.00302 0.00008 -0.00111 105 14 H 1S 0.00027 -0.00152 -0.00076 0.00069 0.00061 106 2S 0.00044 -0.00273 -0.00154 0.00026 0.00189 107 15 C 1S -0.00005 -0.00007 -0.00009 -0.00017 -0.00006 108 2S -0.00014 0.00007 0.00036 0.00026 0.00021 109 2PX -0.00003 0.00041 0.00014 0.00028 0.00011 110 2PY -0.00016 -0.00022 -0.00009 -0.00021 -0.00019 111 2PZ -0.00008 -0.00051 0.00019 -0.00001 0.00040 112 3S -0.00003 0.00024 0.00081 0.00059 0.00047 113 3PX -0.00009 -0.00008 -0.00062 0.00010 -0.00028 114 3PY 0.00013 -0.00029 -0.00044 -0.00013 0.00010 115 3PZ -0.00007 -0.00118 0.00026 -0.00020 0.00052 116 4XX -0.00003 -0.00015 -0.00008 -0.00002 -0.00002 117 4YY -0.00001 -0.00005 -0.00002 -0.00001 -0.00001 118 4ZZ 0.00005 0.00020 0.00006 0.00003 0.00000 119 4XY -0.00001 0.00011 0.00012 0.00001 0.00004 120 4XZ -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 121 4YZ 0.00003 0.00013 0.00012 0.00003 0.00005 122 16 C 1S -0.00014 -0.00089 -0.00075 -0.00041 -0.00013 123 2S -0.00021 0.00071 0.00122 0.00094 0.00013 124 2PX -0.00227 0.00484 0.00510 0.00335 0.00081 125 2PY 0.00062 -0.00159 -0.00087 -0.00043 0.00006 126 2PZ -0.00228 0.00470 0.00527 0.00451 0.00086 127 3S -0.00219 0.00282 0.00186 0.00135 0.00194 128 3PX -0.00143 0.00316 0.00438 0.00215 -0.00023 129 3PY -0.00032 -0.00108 -0.00215 -0.00112 0.00052 130 3PZ -0.00157 0.00298 0.00313 0.00283 0.00155 131 4XX -0.00001 0.00036 0.00020 0.00005 -0.00004 132 4YY 0.00010 -0.00016 -0.00004 -0.00004 0.00002 133 4ZZ -0.00005 -0.00015 -0.00015 -0.00003 -0.00003 134 4XY -0.00004 -0.00002 -0.00003 -0.00002 -0.00002 135 4XZ -0.00007 0.00031 0.00012 0.00010 0.00001 136 4YZ 0.00001 0.00006 -0.00005 -0.00005 -0.00004 137 17 C 1S -0.00008 0.00011 -0.00001 -0.00009 0.00007 138 2S 0.00011 -0.00027 0.00022 0.00009 0.00038 139 2PX -0.00021 0.00105 0.00041 0.00106 -0.00011 140 2PY -0.00061 0.00153 0.00091 0.00018 0.00002 141 2PZ -0.00022 0.00101 -0.00034 0.00098 -0.00004 142 3S 0.00149 -0.00068 0.00079 0.00070 -0.00115 143 3PX -0.00034 0.00049 0.00034 0.00035 0.00104 144 3PY -0.00079 0.00056 -0.00053 -0.00031 0.00093 145 3PZ 0.00016 0.00068 0.00045 0.00071 -0.00085 146 4XX 0.00001 0.00006 -0.00014 -0.00004 -0.00003 147 4YY -0.00001 0.00001 0.00011 0.00004 0.00006 148 4ZZ 0.00000 -0.00008 -0.00010 -0.00007 -0.00005 149 4XY 0.00010 -0.00026 -0.00031 -0.00016 -0.00002 150 4XZ 0.00007 -0.00007 -0.00031 -0.00004 -0.00012 151 4YZ 0.00011 -0.00026 -0.00033 -0.00021 -0.00003 152 18 H 1S 0.00001 0.00050 0.00029 0.00024 0.00014 153 2S 0.00001 0.00170 -0.00030 0.00023 -0.00056 154 19 H 1S 0.00039 -0.00081 -0.00113 -0.00098 -0.00017 155 2S 0.00070 -0.00221 -0.00293 -0.00156 0.00012 156 20 H 1S -0.00034 0.00068 0.00142 0.00029 0.00020 157 2S -0.00045 0.00119 0.00242 0.00080 -0.00034 158 21 H 1S -0.00010 -0.00066 -0.00030 -0.00019 -0.00010 159 2S -0.00016 -0.00140 -0.00111 -0.00046 -0.00035 160 22 O 1S 0.00003 -0.00004 -0.00030 0.00006 -0.00015 161 2S -0.00014 0.00013 0.00078 0.00000 0.00020 162 2PX -0.00054 -0.00002 0.00152 -0.00020 0.00098 163 2PY 0.00046 -0.00042 -0.00010 -0.00006 0.00002 164 2PZ -0.00031 -0.00134 0.00079 -0.00040 0.00061 165 3S -0.00052 -0.00019 0.00099 -0.00050 0.00125 166 3PX -0.00045 -0.00006 0.00103 -0.00025 0.00097 167 3PY 0.00046 -0.00026 -0.00028 0.00011 -0.00025 168 3PZ -0.00017 -0.00101 0.00050 -0.00042 0.00030 169 4XX 0.00000 0.00000 0.00000 0.00004 -0.00002 170 4YY 0.00000 0.00004 0.00008 0.00005 -0.00002 171 4ZZ 0.00002 0.00004 0.00001 0.00003 -0.00005 172 4XY 0.00001 0.00002 -0.00002 0.00000 -0.00005 173 4XZ 0.00002 -0.00002 -0.00011 0.00000 -0.00004 174 4YZ 0.00004 0.00000 -0.00010 -0.00003 -0.00002 175 23 O 1S 0.00023 0.00055 0.00005 0.00006 0.00002 176 2S -0.00029 -0.00105 -0.00021 -0.00005 0.00011 177 2PX -0.00057 -0.00381 -0.00215 -0.00037 -0.00041 178 2PY 0.00068 0.00111 0.00012 0.00042 -0.00009 179 2PZ -0.00106 -0.00473 -0.00242 -0.00037 -0.00005 180 3S -0.00012 -0.00196 0.00020 -0.00083 -0.00070 181 3PX -0.00018 -0.00316 -0.00186 -0.00069 -0.00070 182 3PY 0.00053 0.00067 0.00044 0.00020 -0.00008 183 3PZ -0.00051 -0.00394 -0.00245 -0.00062 -0.00005 184 4XX -0.00010 0.00011 0.00013 0.00015 0.00005 185 4YY 0.00006 0.00004 -0.00002 0.00002 0.00006 186 4ZZ 0.00004 -0.00003 -0.00017 -0.00010 -0.00001 187 4XY -0.00002 -0.00013 -0.00006 0.00000 -0.00004 188 4XZ -0.00004 0.00007 0.00003 0.00006 -0.00001 189 4YZ -0.00008 -0.00013 -0.00004 0.00003 0.00002 31 32 33 34 35 31 3 C 1S 2.05507 32 2S -0.06005 0.32426 33 2PX 0.00095 0.00482 0.35668 34 2PY 0.00239 0.00205 0.01416 0.40908 35 2PZ -0.00410 0.00876 -0.03379 0.02139 0.38859 36 3S -0.20164 0.29132 -0.05314 0.00081 -0.00550 37 3PX 0.00443 -0.00405 0.19071 -0.02603 0.03898 38 3PY -0.00884 -0.00745 -0.02807 0.13637 0.00471 39 3PZ 0.00837 -0.01592 0.04652 -0.00854 0.17558 40 4XX -0.01204 -0.01173 0.00058 0.00660 -0.00901 41 4YY -0.01821 0.00140 -0.00403 -0.02143 -0.00326 42 4ZZ -0.01342 -0.00789 0.00224 0.00896 0.00902 43 4XY -0.00145 0.00318 0.00797 -0.00287 -0.00323 44 4XZ 0.00262 -0.00573 -0.00129 -0.00589 0.00364 45 4YZ -0.00144 0.00315 -0.00361 -0.00109 0.01119 46 4 C 1S 0.01252 -0.02366 -0.04108 -0.03035 0.04000 47 2S -0.02432 0.03998 0.08376 0.05588 -0.08220 48 2PX 0.05229 -0.11220 -0.13657 -0.10333 0.15305 49 2PY 0.02436 -0.05101 -0.09919 -0.03343 0.06330 50 2PZ -0.04038 0.08181 0.13689 0.07322 -0.09890 51 3S 0.00815 0.01946 0.07753 0.11700 -0.10496 52 3PX 0.00952 -0.03441 -0.07420 -0.05135 0.07274 53 3PY 0.00495 -0.00875 -0.05545 0.00372 0.02719 54 3PZ -0.00663 0.02567 0.07329 0.03608 -0.03950 55 4XX -0.00198 0.00292 -0.00665 0.00404 -0.00650 56 4YY 0.00063 -0.00212 -0.00176 -0.01011 0.00154 57 4ZZ -0.00072 0.00078 0.00460 0.00155 0.00988 58 4XY -0.00337 0.00624 0.00451 -0.00264 -0.00630 59 4XZ 0.00445 -0.00884 -0.00587 -0.00610 0.00174 60 4YZ 0.00266 -0.00479 -0.00626 0.00215 0.00250 61 5 C 1S -0.00189 0.00457 0.00285 0.00983 -0.00490 62 2S 0.00489 -0.00932 -0.01182 -0.01900 0.01143 63 2PX -0.00263 0.01189 0.01586 0.00646 -0.01075 64 2PY -0.00994 0.02601 0.02913 0.03499 -0.01234 65 2PZ 0.00298 -0.00857 -0.00803 -0.00554 0.00949 66 3S -0.00330 -0.01170 0.02079 -0.08310 0.03903 67 3PX 0.00085 0.00566 0.01418 0.00141 -0.01279 68 3PY -0.00665 0.02161 0.01489 0.05397 -0.01705 69 3PZ -0.00028 -0.00590 -0.00212 -0.00829 0.01048 70 4XX 0.00020 -0.00052 0.00317 -0.00138 0.00236 71 4YY -0.00054 0.00093 -0.00027 0.00214 -0.00257 72 4ZZ -0.00029 0.00075 -0.00164 0.00089 -0.00139 73 4XY -0.00128 0.00289 0.00437 0.00397 -0.00432 74 4XZ -0.00022 0.00077 0.00095 0.00064 -0.00080 75 4YZ 0.00093 -0.00185 -0.00477 -0.00244 0.00273 76 6 C 1S -0.00469 0.00653 -0.00340 0.01035 -0.00337 77 2S 0.00653 -0.02002 0.00659 -0.02879 0.01019 78 2PX -0.00327 0.00613 -0.09614 0.02376 -0.03325 79 2PY -0.01035 0.02862 -0.02454 0.03761 -0.01905 80 2PZ -0.00349 0.01048 -0.03373 0.02011 -0.06275 81 3S 0.02882 -0.02979 0.02133 -0.03274 -0.02190 82 3PX -0.00285 0.00595 -0.08530 0.02841 -0.04133 83 3PY -0.01117 0.00736 -0.01510 -0.00993 0.01830 84 3PZ -0.00275 0.00998 -0.02981 0.02075 -0.05315 85 4XX -0.00042 -0.00023 0.00132 -0.00104 0.00157 86 4YY -0.00083 0.00056 -0.00122 0.00137 -0.00180 87 4ZZ -0.00045 -0.00018 -0.00089 -0.00048 -0.00019 88 4XY -0.00013 0.00031 0.00029 0.00074 -0.00110 89 4XZ -0.00003 -0.00052 -0.00131 -0.00008 -0.00090 90 4YZ -0.00037 0.00056 -0.00112 0.00067 0.00210 91 7 H 1S -0.00734 0.01722 -0.00140 0.01427 0.03438 92 2S -0.01229 0.02513 -0.00444 0.02939 0.07099 93 8 H 1S 0.01300 -0.02826 0.01401 -0.00376 -0.04322 94 2S 0.01869 -0.03381 0.03203 0.00142 -0.09420 95 9 H 1S -0.05970 0.11312 -0.03691 -0.26250 -0.02534 96 2S -0.01315 0.02667 -0.02520 -0.24199 -0.00448 97 10 H 1S 0.00790 -0.02358 -0.02583 -0.00485 0.01063 98 2S 0.01215 -0.02970 -0.06814 -0.00700 0.00822 99 11 H 1S -0.00204 0.00878 0.02476 0.00469 -0.00178 100 2S -0.00287 0.00858 0.03222 0.01335 -0.00240 101 12 H 1S -0.00250 0.00758 -0.00577 0.00930 -0.00803 102 2S -0.00353 0.01360 -0.01750 0.02607 -0.02857 103 13 H 1S -0.00406 0.01069 0.00701 0.01077 -0.01501 104 2S -0.00549 0.01191 0.00306 0.02148 -0.02914 105 14 H 1S 0.00840 -0.01890 -0.01056 -0.00277 0.03508 106 2S 0.01289 -0.02421 -0.00075 -0.01159 0.08382 107 15 C 1S 0.00021 0.00030 0.00121 0.00016 0.00009 108 2S 0.00004 0.00009 -0.00275 0.00034 0.00039 109 2PX -0.00097 0.00171 -0.00700 0.00082 -0.00206 110 2PY 0.00057 -0.00095 0.00670 0.00087 0.00062 111 2PZ 0.00007 0.00002 0.00718 -0.00221 0.00412 112 3S -0.00119 -0.00134 -0.01012 -0.00011 -0.00009 113 3PX -0.00066 -0.00010 -0.00162 0.00059 -0.00359 114 3PY 0.00003 0.00055 0.00882 -0.00264 0.00510 115 3PZ 0.00095 -0.00154 0.01786 -0.00425 0.01221 116 4XX 0.00045 -0.00038 0.00231 -0.00027 0.00096 117 4YY 0.00011 -0.00008 0.00003 -0.00012 0.00028 118 4ZZ -0.00035 0.00051 -0.00256 0.00060 -0.00115 119 4XY -0.00036 0.00077 -0.00252 0.00080 -0.00129 120 4XZ 0.00009 -0.00005 -0.00006 0.00024 0.00006 121 4YZ -0.00050 0.00086 -0.00268 0.00052 -0.00133 122 16 C 1S -0.00168 0.00188 0.01211 -0.00613 0.00557 123 2S 0.00113 -0.01335 -0.01718 0.00630 -0.01079 124 2PX -0.00519 0.00510 -0.10361 0.04283 -0.06949 125 2PY -0.00039 0.00411 0.02904 -0.02157 0.01425 126 2PZ -0.00926 0.01228 -0.09924 0.03145 -0.07713 127 3S 0.01567 0.00166 -0.05059 0.04725 -0.00434 128 3PX 0.00360 -0.00829 -0.05516 0.02781 -0.05820 129 3PY -0.00126 0.00832 0.03206 0.00838 0.03034 130 3PZ 0.00057 0.00882 -0.07152 0.02305 -0.03429 131 4XX -0.00151 0.00273 -0.00392 0.00255 -0.00599 132 4YY 0.00003 -0.00104 0.00214 -0.00294 0.00160 133 4ZZ -0.00014 -0.00042 0.00081 0.00041 0.00255 134 4XY 0.00068 -0.00172 0.00231 0.00093 0.00212 135 4XZ -0.00133 0.00316 -0.00676 0.00263 -0.00403 136 4YZ 0.00082 -0.00200 0.00133 0.00115 0.00144 137 17 C 1S -0.00111 0.00358 -0.00386 0.00553 -0.00281 138 2S 0.00310 -0.00344 0.01003 -0.00868 0.00832 139 2PX 0.00546 -0.01674 -0.00075 -0.00608 0.00391 140 2PY -0.00223 0.00480 -0.02188 0.01912 -0.01348 141 2PZ 0.00595 -0.01525 0.00838 -0.00627 0.00788 142 3S -0.00043 -0.02227 0.01027 -0.04859 -0.00560 143 3PX 0.00381 -0.01073 0.00405 -0.00683 0.02140 144 3PY 0.00120 0.00461 0.00443 0.01635 0.01506 145 3PZ 0.00298 -0.01753 0.00716 -0.00727 -0.00721 146 4XX -0.00013 -0.00005 0.00077 0.00031 0.00048 147 4YY 0.00002 0.00005 -0.00073 0.00006 -0.00084 148 4ZZ -0.00015 0.00085 0.00084 0.00055 0.00054 149 4XY 0.00031 -0.00019 0.00550 -0.00261 0.00375 150 4XZ 0.00010 -0.00045 0.00234 -0.00119 0.00208 151 4YZ 0.00051 -0.00037 0.00584 -0.00217 0.00423 152 18 H 1S -0.00122 0.00141 -0.00754 0.00169 -0.00382 153 2S -0.00252 0.00359 -0.02198 0.00688 -0.01777 154 19 H 1S 0.00635 -0.01482 0.01778 -0.00029 0.02259 155 2S 0.00682 -0.01250 0.04437 -0.01062 0.04763 156 20 H 1S -0.00245 0.00553 -0.02008 0.01001 -0.01468 157 2S -0.00395 0.00633 -0.03639 0.01846 -0.03768 158 21 H 1S 0.00145 -0.00171 0.01008 -0.00147 0.00406 159 2S 0.00207 -0.00198 0.02084 -0.00295 0.00706 160 22 O 1S -0.00019 -0.00112 0.00160 -0.00103 0.00050 161 2S -0.00003 0.00182 -0.00685 0.00286 -0.00498 162 2PX -0.00147 0.00889 -0.00710 0.00725 -0.00521 163 2PY -0.00009 -0.00038 0.00375 -0.00683 0.00283 164 2PZ -0.00049 0.00613 0.00747 -0.00526 0.00472 165 3S 0.00242 0.00592 -0.00169 0.00616 0.01214 166 3PX -0.00119 0.00949 -0.00682 0.00713 -0.00102 167 3PY -0.00067 -0.00074 -0.00048 -0.00631 -0.00165 168 3PZ -0.00109 0.00673 0.00458 -0.00302 0.00054 169 4XX 0.00022 -0.00066 0.00023 -0.00026 -0.00013 170 4YY -0.00019 -0.00028 -0.00083 0.00007 -0.00115 171 4ZZ -0.00042 0.00018 -0.00175 0.00048 -0.00160 172 4XY -0.00005 -0.00031 -0.00019 0.00008 -0.00035 173 4XZ 0.00004 -0.00013 0.00058 -0.00023 0.00034 174 4YZ 0.00000 -0.00009 0.00079 -0.00033 0.00057 175 23 O 1S -0.00070 0.00312 -0.00814 0.00068 -0.00176 176 2S 0.00209 -0.00603 0.01788 -0.00108 0.00599 177 2PX 0.01108 -0.02048 0.07536 -0.01678 0.03370 178 2PY -0.00203 0.00245 -0.00713 -0.00317 -0.00302 179 2PZ 0.01061 -0.01514 0.06675 -0.01886 0.03749 180 3S 0.00025 -0.01471 0.04625 -0.00527 0.00144 181 3PX 0.00732 -0.01780 0.06448 -0.01507 0.02658 182 3PY -0.00123 -0.00012 -0.00074 -0.00384 -0.00360 183 3PZ 0.00902 -0.01144 0.05768 -0.01862 0.03690 184 4XX 0.00001 0.00009 -0.00339 0.00134 -0.00168 185 4YY -0.00001 0.00090 0.00003 -0.00081 0.00063 186 4ZZ 0.00028 0.00073 0.00118 0.00001 0.00180 187 4XY 0.00042 -0.00105 0.00301 -0.00052 0.00076 188 4XZ -0.00021 0.00072 -0.00231 0.00029 -0.00103 189 4YZ 0.00040 -0.00073 0.00159 0.00005 0.00108 36 37 38 39 40 36 3S 0.30934 37 3PX -0.03669 0.12004 38 3PY 0.00990 -0.02591 0.05814 39 3PZ -0.03072 0.05179 -0.00814 0.09910 40 4XX -0.00932 -0.00210 0.00261 -0.00346 0.00133 41 4YY 0.00386 -0.00048 -0.00643 -0.00119 -0.00044 42 4ZZ -0.00848 0.00230 0.00225 0.00408 0.00017 43 4XY 0.00175 0.00350 -0.00201 0.00005 -0.00012 44 4XZ -0.00439 0.00098 -0.00203 0.00140 -0.00009 45 4YZ 0.00303 0.00004 -0.00003 0.00389 -0.00040 46 4 C 1S 0.00132 -0.00240 -0.00510 0.00460 -0.00285 47 2S 0.01318 0.01420 0.01528 -0.01625 0.00452 48 2PX -0.07717 -0.05389 -0.01124 0.05817 0.00722 49 2PY -0.03165 -0.04426 -0.01084 0.02705 -0.00476 50 2PZ 0.08581 0.03850 0.01884 -0.03092 0.00683 51 3S -0.01594 -0.00485 0.02755 -0.02562 0.00704 52 3PX -0.01415 -0.03052 -0.00377 0.02560 0.00275 53 3PY 0.00111 -0.02765 -0.00052 0.00467 -0.00258 54 3PZ 0.02035 0.02390 0.00437 -0.00879 0.00345 55 4XX 0.00551 -0.00577 0.00275 -0.00502 0.00070 56 4YY -0.00163 0.00039 -0.00371 0.00144 -0.00036 57 4ZZ -0.00212 0.00467 -0.00048 0.00509 -0.00049 58 4XY 0.00433 0.00243 -0.00247 -0.00318 -0.00042 59 4XZ -0.00721 -0.00264 -0.00095 0.00067 0.00044 60 4YZ -0.00466 -0.00281 0.00153 0.00037 -0.00010 61 5 C 1S 0.00074 0.00045 0.00306 -0.00554 0.00048 62 2S -0.00693 -0.00436 -0.00881 0.01082 -0.00103 63 2PX -0.01441 0.01702 -0.02352 -0.02888 0.00043 64 2PY 0.02660 0.01782 0.01243 -0.01730 0.00285 65 2PZ -0.01341 -0.00723 0.01021 0.00766 -0.00093 66 3S -0.01266 0.02390 -0.03064 0.03980 -0.00260 67 3PX -0.01065 0.01238 -0.01259 -0.01698 -0.00008 68 3PY 0.01896 0.00221 0.01635 -0.01346 0.00208 69 3PZ -0.00930 -0.00257 0.00117 0.00753 -0.00052 70 4XX -0.00094 0.00365 -0.00005 0.00101 -0.00005 71 4YY 0.00051 -0.00168 0.00047 -0.00055 0.00011 72 4ZZ 0.00060 -0.00168 -0.00034 -0.00162 0.00011 73 4XY 0.00100 0.00220 0.00009 -0.00240 -0.00017 74 4XZ 0.00048 0.00089 -0.00074 -0.00105 0.00003 75 4YZ -0.00236 -0.00201 -0.00061 0.00076 -0.00024 76 6 C 1S 0.02880 -0.00298 0.01123 -0.00262 -0.00043 77 2S -0.02991 0.00624 -0.00750 0.01001 -0.00022 78 2PX 0.02126 -0.08517 0.01532 -0.02949 0.00128 79 2PY 0.03351 -0.02867 -0.00933 -0.02050 0.00100 80 2PZ -0.02141 -0.04148 -0.01777 -0.05378 0.00154 81 3S -0.04382 0.01720 -0.00728 -0.00531 -0.00009 82 3PX 0.01717 -0.07148 0.01286 -0.03672 0.00172 83 3PY 0.00760 -0.01258 -0.01232 0.00668 0.00005 84 3PZ -0.00522 -0.03671 -0.00645 -0.03663 0.00109 85 4XX -0.00011 0.00173 -0.00007 0.00112 0.00004 86 4YY 0.00050 -0.00105 -0.00018 -0.00135 -0.00005 87 4ZZ 0.00046 -0.00096 -0.00038 -0.00027 0.00009 88 4XY 0.00025 0.00078 0.00055 -0.00087 0.00010 89 4XZ -0.00016 -0.00091 -0.00021 -0.00168 -0.00003 90 4YZ 0.00206 -0.00062 0.00095 0.00188 -0.00002 91 7 H 1S 0.03872 -0.00193 0.00537 0.02943 -0.00003 92 2S 0.04655 0.00060 0.01395 0.04568 -0.00089 93 8 H 1S -0.05117 -0.00263 -0.00729 -0.02068 0.00308 94 2S -0.05432 -0.00197 -0.00798 -0.03929 0.00463 95 9 H 1S 0.11289 -0.00256 -0.08591 -0.01221 -0.00834 96 2S 0.03043 0.00834 -0.07514 0.00592 -0.00601 97 10 H 1S -0.00823 -0.02730 0.01342 0.00408 0.00901 98 2S 0.00005 -0.04558 0.01710 -0.00838 0.00758 99 11 H 1S -0.00807 0.02279 -0.01083 -0.01176 -0.00039 100 2S -0.00405 0.02926 -0.00342 -0.01183 -0.00068 101 12 H 1S 0.00628 -0.00809 -0.00886 -0.00775 0.00002 102 2S 0.01599 -0.01879 -0.00201 -0.02179 0.00001 103 13 H 1S 0.01547 0.00113 -0.00375 -0.00967 0.00155 104 2S 0.01531 -0.00827 -0.00010 -0.02058 0.00250 105 14 H 1S -0.04194 0.00581 -0.00183 0.01819 -0.00266 106 2S -0.04739 0.02354 -0.00830 0.03958 -0.00464 107 15 C 1S -0.00376 0.00003 -0.00058 0.00089 0.00016 108 2S 0.00321 0.00113 -0.00146 -0.00412 -0.00020 109 2PX 0.01133 0.00075 0.00044 -0.01138 -0.00060 110 2PY -0.00616 0.00030 0.00492 0.00586 0.00036 111 2PZ 0.00536 0.00496 0.00557 0.00567 -0.00034 112 3S 0.00413 -0.00166 -0.00096 -0.00748 -0.00026 113 3PX -0.00217 -0.00003 -0.00290 -0.00287 0.00034 114 3PY 0.00408 0.00570 0.00176 0.00524 -0.00024 115 3PZ -0.01139 0.01007 -0.00597 0.01193 -0.00010 116 4XX -0.00359 0.00118 -0.00193 0.00172 0.00022 117 4YY -0.00107 -0.00032 -0.00033 0.00057 -0.00004 118 4ZZ 0.00481 -0.00102 0.00254 -0.00221 -0.00016 119 4XY 0.00107 -0.00211 0.00098 -0.00117 -0.00005 120 4XZ -0.00098 -0.00029 -0.00003 0.00070 0.00005 121 4YZ 0.00401 -0.00174 0.00107 -0.00184 -0.00014 122 16 C 1S 0.00731 -0.00100 -0.00209 0.00634 -0.00118 123 2S -0.00381 -0.00088 0.00551 -0.01016 0.00208 124 2PX 0.00691 -0.06611 0.01847 -0.05845 0.00313 125 2PY 0.00191 0.01453 -0.00184 0.02680 -0.00249 126 2PZ 0.04556 -0.06748 0.02820 -0.05821 0.00423 127 3S 0.01779 -0.02060 0.01963 -0.01979 0.00228 128 3PX -0.00197 -0.03840 0.01149 -0.04315 0.00307 129 3PY 0.00226 0.02320 -0.00046 0.02305 -0.00192 130 3PZ 0.02693 -0.04447 0.01754 -0.03412 0.00210 131 4XX 0.00769 -0.00342 0.00304 -0.00489 -0.00013 132 4YY -0.00274 0.00149 -0.00127 0.00188 -0.00009 133 4ZZ -0.00383 0.00057 -0.00186 0.00183 0.00016 134 4XY 0.00001 0.00169 0.00178 0.00162 0.00002 135 4XZ 0.00408 -0.00508 0.00194 -0.00319 -0.00009 136 4YZ -0.00154 0.00248 0.00049 -0.00021 -0.00001 137 17 C 1S 0.00054 -0.00331 0.00007 -0.00374 0.00026 138 2S -0.00675 0.00796 -0.00288 0.00831 -0.00051 139 2PX 0.00790 0.01405 0.01320 -0.00020 0.00012 140 2PY 0.00800 -0.01712 -0.00052 -0.02413 0.00110 141 2PZ -0.00801 0.02589 0.00914 -0.00101 0.00046 142 3S -0.01896 0.00907 -0.00777 0.00507 -0.00020 143 3PX 0.00166 0.01400 0.00626 0.00849 -0.00056 144 3PY 0.00849 0.00860 0.00318 0.00038 -0.00048 145 3PZ -0.00745 0.01556 0.00517 -0.00760 0.00084 146 4XX 0.00029 0.00112 0.00071 -0.00016 -0.00005 147 4YY 0.00108 -0.00055 0.00023 -0.00035 0.00004 148 4ZZ -0.00082 0.00003 -0.00094 0.00049 0.00002 149 4XY -0.00034 0.00363 -0.00112 0.00329 -0.00018 150 4XZ 0.00083 0.00245 0.00079 0.00198 -0.00010 151 4YZ -0.00250 0.00435 -0.00163 0.00350 -0.00020 152 18 H 1S 0.01780 -0.00167 0.01006 -0.00663 -0.00056 153 2S 0.03235 -0.01133 0.02025 -0.01616 -0.00043 154 19 H 1S -0.02936 0.02222 -0.01055 0.00774 0.00033 155 2S -0.03475 0.04104 -0.01632 0.02732 -0.00116 156 20 H 1S 0.00922 -0.02160 -0.00108 -0.01350 0.00060 157 2S 0.01114 -0.03631 0.00136 -0.02784 0.00183 158 21 H 1S -0.01589 0.00343 -0.00745 0.00956 0.00077 159 2S -0.02740 0.00798 -0.01348 0.01713 0.00124 160 22 O 1S 0.00632 0.00087 0.00309 0.00070 -0.00011 161 2S -0.01578 -0.00410 -0.00711 -0.00495 0.00038 162 2PX -0.01220 -0.01186 -0.01369 -0.00610 0.00055 163 2PY 0.01176 0.00590 -0.00151 0.00631 -0.00029 164 2PZ -0.00687 -0.00329 -0.01186 0.01258 -0.00017 165 3S -0.01637 -0.00150 -0.00791 0.00808 -0.00026 166 3PX -0.00433 -0.01088 -0.00879 -0.00224 0.00015 167 3PY 0.00896 0.00256 -0.00075 0.00206 -0.00009 168 3PZ -0.00618 -0.00507 -0.01059 0.00773 -0.00009 169 4XX -0.00094 0.00047 -0.00014 -0.00005 0.00007 170 4YY -0.00029 -0.00063 0.00006 -0.00126 0.00003 171 4ZZ 0.00109 -0.00158 0.00058 -0.00111 0.00003 172 4XY 0.00054 -0.00001 0.00041 -0.00028 0.00001 173 4XZ 0.00018 0.00072 0.00012 0.00037 0.00000 174 4YZ 0.00008 0.00068 0.00017 0.00037 -0.00005 175 23 O 1S -0.00114 -0.00057 -0.00460 -0.00569 -0.00003 176 2S 0.00889 0.00312 0.01187 0.01124 0.00018 177 2PX -0.06707 0.05008 -0.03267 0.04316 0.00437 178 2PY 0.03514 0.01166 -0.00584 -0.02152 -0.00058 179 2PZ -0.11035 0.03892 -0.05543 0.05210 0.00312 180 3S -0.01155 0.01184 0.00926 0.02174 -0.00016 181 3PX -0.05731 0.04168 -0.02796 0.03480 0.00267 182 3PY 0.02084 0.00937 -0.00487 -0.01412 -0.00031 183 3PZ -0.08009 0.03467 -0.04124 0.04538 0.00209 184 4XX -0.00040 -0.00203 0.00024 -0.00137 0.00027 185 4YY 0.00276 0.00122 -0.00059 -0.00103 -0.00012 186 4ZZ 0.00086 0.00115 0.00022 0.00079 -0.00014 187 4XY -0.00233 0.00214 -0.00106 0.00141 0.00019 188 4XZ 0.00001 -0.00168 -0.00017 -0.00072 0.00004 189 4YZ -0.00406 0.00096 -0.00169 0.00140 0.00017 41 42 43 44 45 41 4YY 0.00180 42 4ZZ -0.00075 0.00133 43 4XY 0.00020 -0.00018 0.00045 44 4XZ 0.00036 0.00008 0.00001 0.00091 45 4YZ 0.00019 0.00003 -0.00023 0.00008 0.00070 46 4 C 1S 0.00148 -0.00060 -0.00268 0.00425 0.00264 47 2S -0.00329 0.00008 0.00519 -0.00788 -0.00509 48 2PX 0.00282 -0.00178 -0.00455 0.00472 0.00648 49 2PY 0.00955 -0.00211 0.00367 0.00553 -0.00193 50 2PZ -0.00233 -0.01062 0.00557 -0.00114 -0.00324 51 3S -0.00708 0.00092 0.00476 -0.01016 -0.00626 52 3PX 0.00225 -0.00191 -0.00220 0.00182 0.00372 53 3PY 0.00359 -0.00051 0.00158 0.00314 -0.00059 54 3PZ -0.00169 -0.00403 0.00263 -0.00016 -0.00152 55 4XX -0.00030 -0.00051 -0.00023 -0.00008 0.00000 56 4YY 0.00086 -0.00032 0.00020 0.00030 -0.00005 57 4ZZ -0.00039 0.00081 -0.00018 -0.00010 0.00034 58 4XY 0.00025 -0.00009 0.00019 -0.00004 -0.00015 59 4XZ 0.00016 0.00004 -0.00019 0.00020 0.00006 60 4YZ -0.00014 0.00047 -0.00024 -0.00007 0.00003 61 5 C 1S -0.00145 0.00051 -0.00089 0.00000 0.00066 62 2S 0.00328 -0.00121 0.00164 -0.00001 -0.00126 63 2PX -0.00079 0.00162 -0.00057 0.00138 0.00067 64 2PY -0.00818 0.00218 -0.00608 -0.00202 0.00414 65 2PZ 0.00077 -0.00034 0.00056 -0.00106 -0.00040 66 3S 0.00593 -0.00240 0.00229 -0.00053 -0.00088 67 3PX 0.00017 0.00048 -0.00020 0.00050 0.00034 68 3PY -0.00557 0.00118 -0.00273 -0.00266 0.00141 69 3PZ 0.00040 0.00015 0.00041 -0.00060 0.00004 70 4XX -0.00011 0.00015 -0.00021 0.00011 0.00009 71 4YY 0.00008 -0.00009 0.00029 -0.00025 -0.00021 72 4ZZ -0.00024 0.00003 -0.00015 -0.00001 0.00013 73 4XY -0.00017 0.00014 0.00008 -0.00010 -0.00019 74 4XZ -0.00004 0.00007 -0.00002 0.00008 0.00000 75 4YZ 0.00010 0.00028 -0.00011 -0.00001 0.00008 76 6 C 1S -0.00083 -0.00044 0.00013 -0.00003 0.00037 77 2S 0.00056 -0.00018 -0.00030 -0.00052 -0.00055 78 2PX -0.00123 -0.00088 -0.00027 -0.00132 0.00109 79 2PY -0.00136 0.00047 0.00074 0.00008 0.00068 80 2PZ -0.00173 -0.00025 0.00114 -0.00086 -0.00213 81 3S 0.00055 0.00040 -0.00027 -0.00015 -0.00207 82 3PX -0.00106 -0.00095 -0.00076 -0.00091 0.00059 83 3PY 0.00017 0.00040 0.00053 0.00022 0.00099 84 3PZ -0.00128 -0.00031 0.00092 -0.00163 -0.00190 85 4XX -0.00005 0.00009 -0.00009 -0.00002 0.00002 86 4YY 0.00034 -0.00016 0.00010 0.00002 0.00013 87 4ZZ -0.00016 0.00011 0.00001 0.00020 -0.00008 88 4XY -0.00011 -0.00001 -0.00021 -0.00010 0.00007 89 4XZ 0.00002 0.00019 0.00008 0.00045 -0.00002 90 4YZ -0.00011 0.00007 0.00007 0.00002 -0.00021 91 7 H 1S -0.00251 0.00055 0.00017 0.00005 -0.00111 92 2S -0.00368 0.00156 -0.00007 -0.00006 -0.00049 93 8 H 1S -0.00535 0.00605 0.00051 -0.00382 -0.00439 94 2S -0.00505 0.00358 0.00143 -0.00309 -0.00659 95 9 H 1S 0.01635 -0.00973 0.00274 0.00200 0.00206 96 2S 0.01551 -0.00751 0.00197 0.00345 0.00208 97 10 H 1S -0.00247 -0.00322 -0.00097 -0.00145 0.00134 98 2S -0.00182 -0.00297 -0.00238 0.00127 0.00160 99 11 H 1S -0.00105 0.00156 -0.00091 0.00025 0.00040 100 2S -0.00208 0.00276 -0.00120 0.00117 0.00010 101 12 H 1S 0.00076 -0.00025 0.00063 0.00017 0.00046 102 2S 0.00144 -0.00120 0.00081 0.00006 0.00053 103 13 H 1S -0.00152 -0.00046 -0.00083 -0.00007 0.00050 104 2S -0.00249 -0.00054 -0.00070 0.00012 0.00051 105 14 H 1S -0.00272 0.00815 -0.00210 -0.00335 0.00086 106 2S -0.00215 0.00866 -0.00257 -0.00029 0.00267 107 15 C 1S 0.00011 -0.00011 0.00001 -0.00029 -0.00002 108 2S -0.00013 0.00053 0.00015 0.00094 0.00001 109 2PX 0.00010 0.00043 0.00013 0.00053 -0.00008 110 2PY -0.00013 -0.00006 0.00026 -0.00027 0.00009 111 2PZ 0.00019 0.00008 0.00033 0.00015 0.00021 112 3S 0.00007 0.00074 0.00011 0.00205 0.00002 113 3PX 0.00016 -0.00030 -0.00002 -0.00066 -0.00003 114 3PY 0.00014 -0.00010 0.00013 -0.00026 0.00011 115 3PZ 0.00018 0.00029 0.00055 0.00023 0.00046 116 4XX -0.00002 -0.00005 0.00003 -0.00014 0.00004 117 4YY 0.00003 0.00001 -0.00004 -0.00002 0.00000 118 4ZZ -0.00001 -0.00001 -0.00002 0.00007 -0.00003 119 4XY 0.00002 -0.00004 0.00001 -0.00009 0.00002 120 4XZ -0.00001 -0.00001 -0.00003 -0.00003 0.00001 121 4YZ 0.00004 -0.00007 -0.00002 -0.00015 0.00000 122 16 C 1S 0.00020 -0.00068 0.00016 -0.00130 0.00044 123 2S -0.00154 0.00061 -0.00088 0.00343 -0.00105 124 2PX -0.00217 0.00155 -0.00239 0.00659 -0.00253 125 2PY 0.00246 -0.00149 -0.00067 -0.00361 -0.00016 126 2PZ -0.00089 -0.00133 -0.00234 0.00296 -0.00240 127 3S -0.00337 0.00102 -0.00163 0.00443 -0.00071 128 3PX -0.00206 0.00128 -0.00115 0.00447 -0.00240 129 3PY -0.00008 0.00057 -0.00005 -0.00218 0.00068 130 3PZ -0.00091 -0.00015 -0.00167 0.00302 -0.00088 131 4XX 0.00000 -0.00014 0.00004 -0.00027 -0.00012 132 4YY 0.00016 0.00004 0.00003 0.00012 0.00002 133 4ZZ -0.00004 0.00003 0.00001 -0.00009 0.00012 134 4XY -0.00010 0.00014 -0.00002 0.00019 -0.00002 135 4XZ 0.00005 -0.00019 -0.00013 -0.00024 -0.00004 136 4YZ -0.00017 0.00031 -0.00003 0.00047 -0.00006 137 17 C 1S -0.00022 -0.00010 0.00031 -0.00054 0.00031 138 2S 0.00060 0.00048 -0.00029 0.00100 -0.00042 139 2PX -0.00042 0.00249 -0.00140 0.00603 -0.00148 140 2PY -0.00125 0.00108 0.00086 0.00137 0.00031 141 2PZ -0.00044 0.00270 -0.00091 0.00614 -0.00126 142 3S 0.00210 0.00038 -0.00036 0.00258 -0.00121 143 3PX -0.00038 0.00241 -0.00057 0.00463 -0.00046 144 3PY -0.00113 0.00162 0.00015 0.00161 0.00022 145 3PZ -0.00041 0.00182 -0.00058 0.00421 -0.00117 146 4XX -0.00005 0.00009 0.00004 0.00016 -0.00002 147 4YY 0.00000 -0.00004 -0.00003 0.00003 -0.00003 148 4ZZ 0.00001 -0.00006 0.00006 -0.00026 0.00009 149 4XY 0.00012 -0.00005 0.00009 -0.00026 0.00012 150 4XZ 0.00005 -0.00004 -0.00008 -0.00003 -0.00001 151 4YZ 0.00008 0.00004 0.00011 -0.00016 0.00011 152 18 H 1S -0.00003 0.00016 0.00001 0.00049 -0.00009 153 2S -0.00028 -0.00047 -0.00057 -0.00058 -0.00064 154 19 H 1S -0.00149 0.00220 0.00051 0.00309 0.00041 155 2S -0.00066 0.00258 0.00069 0.00176 0.00124 156 20 H 1S -0.00029 -0.00039 0.00020 -0.00075 0.00012 157 2S -0.00055 -0.00130 0.00003 -0.00163 -0.00007 158 21 H 1S -0.00010 -0.00021 0.00010 -0.00053 0.00017 159 2S 0.00008 -0.00072 0.00023 -0.00191 0.00037 160 22 O 1S -0.00009 -0.00016 -0.00010 -0.00008 -0.00001 161 2S 0.00014 0.00035 0.00022 0.00031 -0.00005 162 2PX 0.00018 -0.00021 0.00115 -0.00208 0.00070 163 2PY 0.00064 -0.00058 -0.00056 -0.00074 -0.00009 164 2PZ 0.00107 -0.00080 0.00054 -0.00325 0.00077 165 3S -0.00010 0.00069 0.00028 0.00038 0.00032 166 3PX 0.00015 -0.00041 0.00086 -0.00202 0.00070 167 3PY 0.00065 -0.00071 -0.00050 -0.00083 -0.00011 168 3PZ 0.00083 -0.00092 0.00051 -0.00318 0.00065 169 4XX 0.00000 0.00007 -0.00002 0.00015 -0.00003 170 4YY -0.00001 0.00003 0.00003 0.00008 -0.00002 171 4ZZ 0.00001 -0.00011 -0.00002 -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 0.00001 -0.00001 175 23 O 1S 0.00030 0.00012 -0.00008 0.00013 -0.00010 176 2S -0.00065 -0.00025 0.00028 -0.00019 0.00023 177 2PX -0.00093 0.00028 0.00123 0.00082 0.00036 178 2PY 0.00023 0.00000 -0.00003 -0.00007 -0.00036 179 2PZ 0.00008 0.00110 0.00040 0.00142 0.00038 180 3S -0.00066 0.00051 0.00082 -0.00086 -0.00035 181 3PX -0.00048 0.00053 0.00107 0.00021 0.00020 182 3PY 0.00009 0.00020 0.00016 0.00027 -0.00037 183 3PZ 0.00024 0.00046 0.00049 0.00039 0.00066 184 4XX -0.00010 -0.00002 -0.00008 0.00023 -0.00004 185 4YY 0.00007 -0.00002 0.00002 0.00005 0.00002 186 4ZZ 0.00000 -0.00001 0.00003 -0.00008 0.00009 187 4XY -0.00003 -0.00001 0.00002 -0.00001 -0.00003 188 4XZ 0.00005 -0.00007 -0.00006 -0.00009 -0.00001 189 4YZ -0.00005 0.00010 0.00000 0.00018 0.00001 46 47 48 49 50 46 4 C 1S 2.05107 47 2S -0.05363 0.30656 48 2PX -0.00148 0.00056 0.39614 49 2PY 0.00127 0.00119 -0.00210 0.38339 50 2PZ 0.00063 0.00104 0.00642 0.00307 0.39978 51 3S -0.18974 0.28608 -0.03008 0.00183 0.02437 52 3PX 0.00098 0.00399 0.18678 -0.00166 0.00347 53 3PY -0.00041 -0.00344 -0.00900 0.17348 0.00021 54 3PZ 0.00072 -0.00434 -0.00125 0.00182 0.17792 55 4XX -0.01683 -0.00238 0.01052 -0.00860 0.01326 56 4YY -0.01537 -0.00540 -0.00113 0.01550 0.00067 57 4ZZ -0.01739 -0.00114 -0.00513 -0.01043 -0.01673 58 4XY 0.00107 -0.00202 -0.01304 0.00015 -0.00078 59 4XZ -0.00077 0.00193 0.01465 -0.00013 -0.00409 60 4YZ -0.00088 0.00161 -0.00092 0.00011 -0.01411 61 5 C 1S 0.01047 -0.02049 0.00381 -0.06326 -0.00255 62 2S -0.02049 0.03280 -0.00841 0.13054 0.00533 63 2PX 0.00323 -0.00721 0.00530 0.00022 -0.00555 64 2PY 0.06332 -0.13067 0.00280 -0.31655 -0.00213 65 2PZ -0.00166 0.00351 -0.00554 -0.00242 0.00460 66 3S 0.00769 0.01067 -0.00841 0.12449 0.00574 67 3PX 0.00161 -0.00616 -0.00947 0.00135 -0.00147 68 3PY 0.01273 -0.03974 -0.01704 -0.14620 0.00818 69 3PZ -0.00150 0.00463 0.00177 -0.00451 -0.00603 70 4XX 0.00221 -0.00514 0.00022 -0.00780 -0.00094 71 4YY -0.00705 0.01216 0.00027 0.00836 0.00022 72 4ZZ 0.00201 -0.00493 0.00080 -0.00795 -0.00016 73 4XY 0.00029 -0.00034 -0.01116 -0.00004 -0.00059 74 4XZ 0.00006 -0.00024 -0.00059 0.00090 0.00017 75 4YZ -0.00021 0.00024 -0.00059 -0.00006 -0.01138 76 6 C 1S -0.00189 0.00488 -0.00271 0.00986 0.00311 77 2S 0.00455 -0.00928 0.01209 -0.02578 -0.00894 78 2PX 0.00299 -0.01210 0.01631 -0.02922 -0.00854 79 2PY -0.00973 0.01872 -0.00647 0.03442 0.00582 80 2PZ -0.00499 0.01163 -0.01090 0.01257 0.00972 81 3S 0.00077 -0.00694 -0.01416 -0.02645 -0.01364 82 3PX 0.00056 -0.00457 0.01713 -0.01772 -0.00750 83 3PY -0.00300 0.00867 0.02387 0.01234 -0.01025 84 3PZ -0.00555 0.01084 -0.02862 0.01709 0.00771 85 4XX 0.00047 -0.00100 0.00045 -0.00273 -0.00096 86 4YY -0.00143 0.00323 -0.00084 0.00796 0.00087 87 4ZZ 0.00049 -0.00118 0.00163 -0.00206 -0.00037 88 4XY 0.00091 -0.00169 0.00062 -0.00620 -0.00065 89 4XZ 0.00002 -0.00005 0.00138 0.00192 -0.00105 90 4YZ -0.00069 0.00133 -0.00074 0.00431 0.00047 91 7 H 1S -0.00071 0.00100 -0.00240 0.00126 0.00118 92 2S 0.00014 -0.00123 0.00390 0.00141 -0.00477 93 8 H 1S -0.00694 0.01549 -0.02560 -0.01108 0.02210 94 2S -0.00916 0.02138 -0.04944 -0.01713 0.04581 95 9 H 1S 0.01166 -0.02293 0.02737 0.03176 -0.01871 96 2S 0.01466 -0.02603 0.05592 0.05967 -0.03615 97 10 H 1S -0.05170 0.10028 0.23500 -0.07984 0.09374 98 2S -0.00660 0.02113 0.21231 -0.06618 0.08486 99 11 H 1S 0.00847 -0.02085 -0.02134 -0.02633 -0.01080 100 2S 0.01122 -0.02409 -0.03054 -0.05086 -0.02399 101 12 H 1S -0.00749 0.01488 -0.00386 0.03603 0.00269 102 2S -0.00961 0.01944 -0.01751 0.05950 0.01325 103 13 H 1S 0.00777 -0.01968 0.00537 -0.02945 0.02190 104 2S 0.00885 -0.01993 0.01668 -0.05568 0.03746 105 14 H 1S -0.05197 0.10035 -0.02910 -0.08805 -0.25039 106 2S -0.00594 0.02030 -0.03237 -0.07733 -0.23186 107 15 C 1S -0.00047 0.00066 -0.00111 -0.00116 0.00027 108 2S 0.00113 -0.00227 0.00303 0.00202 -0.00048 109 2PX 0.00147 -0.00251 0.00309 0.00215 0.00007 110 2PY -0.00154 0.00199 -0.00514 -0.00189 -0.00224 111 2PZ -0.00023 0.00024 -0.00222 -0.00033 -0.00403 112 3S 0.00251 -0.00491 0.00833 0.00758 -0.00366 113 3PX -0.00069 0.00186 -0.00079 0.00124 0.00448 114 3PY -0.00051 0.00118 -0.00444 -0.00124 -0.00290 115 3PZ -0.00066 0.00099 -0.00384 0.00065 -0.00270 116 4XX -0.00036 0.00082 -0.00095 -0.00024 0.00038 117 4YY 0.00010 -0.00032 0.00034 -0.00001 0.00032 118 4ZZ 0.00019 -0.00042 0.00067 -0.00001 -0.00068 119 4XY -0.00010 -0.00007 0.00030 0.00017 0.00020 120 4XZ -0.00002 -0.00006 0.00013 -0.00023 0.00022 121 4YZ 0.00000 0.00018 0.00014 0.00017 -0.00005 122 16 C 1S -0.00260 0.00393 -0.00842 -0.00129 -0.00424 123 2S 0.00488 -0.00778 0.01824 0.00310 0.00803 124 2PX 0.00746 -0.02106 0.02831 0.00138 0.00582 125 2PY -0.00335 0.00672 -0.01161 -0.00391 -0.00820 126 2PZ 0.00189 -0.00396 0.01163 -0.00468 -0.00785 127 3S 0.00727 -0.01843 0.03680 0.00847 0.02782 128 3PX 0.00590 -0.00701 0.01016 -0.00302 0.00177 129 3PY -0.00462 0.00746 -0.02290 -0.00381 -0.01368 130 3PZ 0.00157 -0.01149 0.02289 -0.00340 -0.00556 131 4XX -0.00105 0.00172 -0.00417 -0.00016 -0.00074 132 4YY 0.00014 -0.00080 0.00122 0.00042 -0.00013 133 4ZZ -0.00022 0.00000 0.00052 0.00041 0.00031 134 4XY 0.00016 -0.00029 0.00054 -0.00026 -0.00055 135 4XZ 0.00003 -0.00012 -0.00034 0.00016 0.00084 136 4YZ 0.00080 -0.00137 0.00190 -0.00022 0.00054 137 17 C 1S -0.00133 0.00265 -0.00313 0.00164 0.00245 138 2S 0.00199 -0.00477 0.00528 -0.00199 -0.00281 139 2PX 0.00931 -0.01891 0.02289 -0.00725 -0.01033 140 2PY 0.00022 -0.00061 -0.00188 -0.00006 -0.00046 141 2PZ 0.00764 -0.01663 0.01862 -0.00567 -0.01163 142 3S 0.00743 -0.01072 0.01879 -0.00767 -0.01683 143 3PX 0.00677 -0.01784 0.02071 -0.00279 -0.01096 144 3PY 0.00014 -0.00228 -0.00438 0.00245 -0.00589 145 3PZ 0.00682 -0.00974 0.01313 -0.00972 -0.00750 146 4XX -0.00009 0.00007 -0.00054 0.00023 -0.00036 147 4YY -0.00001 0.00020 0.00041 0.00038 0.00045 148 4ZZ -0.00046 0.00084 -0.00096 0.00003 0.00081 149 4XY -0.00012 0.00064 -0.00105 -0.00034 -0.00013 150 4XZ 0.00021 -0.00028 0.00015 -0.00037 -0.00010 151 4YZ -0.00022 0.00046 -0.00100 0.00038 0.00010 152 18 H 1S 0.00091 -0.00181 0.00219 0.00006 -0.00319 153 2S 0.00044 -0.00065 0.00219 -0.00429 0.00096 154 19 H 1S 0.00439 -0.00932 0.01336 0.00245 0.00559 155 2S 0.00055 -0.00506 0.00097 -0.00391 -0.01461 156 20 H 1S -0.00065 0.00196 -0.00054 -0.00140 0.00344 157 2S -0.00205 0.00563 -0.00063 -0.00387 0.01212 158 21 H 1S -0.00155 0.00328 -0.00406 -0.00059 0.00179 159 2S -0.00361 0.00775 -0.01019 -0.00189 0.00557 160 22 O 1S 0.00003 0.00059 -0.00029 -0.00022 -0.00048 161 2S 0.00009 -0.00130 0.00121 0.00003 0.00071 162 2PX -0.00447 0.00826 -0.00951 0.00513 0.00526 163 2PY 0.00076 0.00109 0.00066 -0.00242 -0.00162 164 2PZ -0.00390 0.00818 -0.00852 0.00225 0.00610 165 3S -0.00038 -0.00460 0.00310 0.00321 0.00392 166 3PX -0.00401 0.00655 -0.00776 0.00593 0.00564 167 3PY 0.00046 0.00140 0.00126 -0.00161 -0.00073 168 3PZ -0.00409 0.00896 -0.00966 0.00175 0.00542 169 4XX 0.00022 -0.00035 0.00052 -0.00040 -0.00038 170 4YY 0.00008 0.00003 0.00015 0.00004 -0.00021 171 4ZZ -0.00005 0.00036 -0.00016 -0.00029 0.00003 172 4XY 0.00013 -0.00018 0.00023 -0.00003 -0.00008 173 4XZ 0.00001 0.00004 0.00001 -0.00010 0.00004 174 4YZ 0.00001 -0.00003 -0.00013 0.00004 -0.00014 175 23 O 1S 0.00057 -0.00175 0.00381 0.00123 0.00124 176 2S -0.00159 0.00330 -0.00702 -0.00270 -0.00121 177 2PX -0.00379 0.01200 -0.01885 -0.00261 -0.00142 178 2PY 0.00147 0.00290 0.00013 0.00215 -0.00299 179 2PZ -0.00074 0.00016 -0.00665 0.00117 0.00841 180 3S -0.00170 0.01238 -0.03040 -0.00766 -0.01334 181 3PX -0.00273 0.01099 -0.01902 -0.00142 -0.00353 182 3PY 0.00138 0.00230 -0.00213 0.00052 -0.00317 183 3PZ -0.00131 0.00087 -0.00387 0.00127 0.00831 184 4XX 0.00009 -0.00079 0.00168 0.00008 0.00093 185 4YY -0.00011 -0.00036 0.00051 0.00022 0.00044 186 4ZZ -0.00028 -0.00033 0.00020 -0.00013 0.00086 187 4XY -0.00009 0.00070 -0.00092 -0.00038 -0.00010 188 4XZ -0.00010 -0.00009 0.00043 0.00006 0.00005 189 4YZ 0.00006 -0.00039 0.00032 -0.00001 0.00036 51 52 53 54 55 51 3S 0.32328 52 3PX -0.01457 0.09187 53 3PY 0.00131 -0.00420 0.08651 54 3PZ 0.01187 -0.00211 0.00016 0.08277 55 4XX -0.00020 0.00527 -0.00323 0.00529 0.00155 56 4YY -0.00538 -0.00067 0.00594 0.00052 -0.00038 57 4ZZ -0.00084 -0.00249 -0.00447 -0.00699 -0.00061 58 4XY -0.00175 -0.00631 0.00081 -0.00018 -0.00038 59 4XZ 0.00069 0.00665 -0.00061 -0.00195 0.00028 60 4YZ 0.00149 -0.00049 -0.00002 -0.00655 -0.00043 61 5 C 1S 0.00775 0.00172 -0.01268 -0.00166 0.00222 62 2S 0.01056 -0.00650 0.03957 0.00516 -0.00515 63 2PX -0.00713 -0.00964 0.01829 0.00204 -0.00002 64 2PY -0.12455 -0.00011 -0.14590 0.00254 0.00782 65 2PZ 0.00400 -0.00140 -0.01016 -0.00610 -0.00084 66 3S -0.02057 -0.00509 0.02431 0.00619 -0.00740 67 3PX -0.00492 -0.01039 0.00900 0.00172 -0.00046 68 3PY -0.02455 -0.00851 -0.06551 0.00581 0.00390 69 3PZ 0.00580 0.00165 -0.00668 -0.00566 -0.00075 70 4XX -0.00735 -0.00034 -0.00389 -0.00079 0.00006 71 4YY 0.01376 0.00052 0.00459 -0.00010 -0.00012 72 4ZZ -0.00385 0.00037 -0.00350 0.00054 0.00032 73 4XY -0.00029 -0.00577 0.00027 -0.00003 -0.00032 74 4XZ -0.00032 -0.00074 0.00122 0.00033 -0.00002 75 4YZ 0.00063 -0.00021 0.00020 -0.00527 -0.00039 76 6 C 1S -0.00331 0.00079 0.00666 -0.00020 0.00019 77 2S -0.01166 0.00584 -0.02150 -0.00620 -0.00049 78 2PX 0.01938 0.01440 -0.01527 -0.00262 0.00325 79 2PY 0.08253 -0.00160 0.05342 0.00885 0.00132 80 2PZ 0.03974 -0.01291 0.01751 0.01072 0.00232 81 3S -0.01255 -0.01053 -0.01885 -0.00955 -0.00091 82 3PX 0.02301 0.01232 -0.00222 -0.00278 0.00371 83 3PY 0.03019 0.01278 0.01618 -0.00107 0.00004 84 3PZ 0.03975 -0.01686 0.01339 0.00758 0.00098 85 4XX -0.00257 -0.00007 -0.00203 -0.00054 -0.00006 86 4YY 0.00589 0.00013 0.00549 0.00048 -0.00010 87 4ZZ -0.00240 0.00049 -0.00114 0.00013 0.00015 88 4XY -0.00234 0.00021 -0.00284 -0.00044 0.00021 89 4XZ -0.00058 0.00047 0.00263 -0.00057 0.00011 90 4YZ 0.00103 -0.00036 0.00154 -0.00001 -0.00009 91 7 H 1S 0.00363 -0.00126 -0.00020 -0.00004 -0.00010 92 2S -0.00114 0.00276 -0.00078 -0.00386 -0.00053 93 8 H 1S 0.03851 -0.02530 -0.01250 0.01263 0.00075 94 2S 0.04658 -0.03705 -0.01512 0.02416 0.00151 95 9 H 1S -0.07032 0.02383 0.00879 -0.01652 -0.00119 96 2S -0.06938 0.03320 0.01660 -0.02146 -0.00293 97 10 H 1S 0.08590 0.11310 -0.04117 0.03639 0.01174 98 2S 0.00720 0.10131 -0.03084 0.03172 0.01227 99 11 H 1S -0.03314 -0.01854 -0.01156 -0.00289 -0.00144 100 2S -0.04044 -0.02238 -0.01717 -0.01122 -0.00093 101 12 H 1S 0.04981 -0.00002 0.03685 0.00355 -0.00023 102 2S 0.05510 -0.00513 0.04928 0.00773 0.00004 103 13 H 1S -0.02311 0.00130 -0.01640 0.01661 0.00179 104 2S -0.01386 0.00728 -0.02219 0.02281 0.00416 105 14 H 1S 0.08199 -0.01314 -0.04043 -0.11203 -0.00840 106 2S 0.00059 -0.01639 -0.03466 -0.10058 -0.00910 107 15 C 1S 0.00409 -0.00125 -0.00134 0.00029 -0.00012 108 2S -0.00972 0.00193 0.00386 -0.00002 0.00030 109 2PX -0.01803 0.00147 0.00644 -0.00217 0.00065 110 2PY 0.01285 -0.00606 -0.00237 -0.00122 -0.00073 111 2PZ -0.00082 -0.00151 0.00009 -0.00551 -0.00069 112 3S -0.01720 0.00396 0.00857 -0.00187 0.00056 113 3PX 0.00258 0.00003 0.00026 0.00307 0.00019 114 3PY -0.00131 -0.00115 -0.00264 -0.00276 -0.00066 115 3PZ 0.00673 -0.00181 -0.00070 0.00124 -0.00122 116 4XX 0.00325 -0.00009 -0.00090 0.00126 -0.00017 117 4YY 0.00032 -0.00023 -0.00007 0.00037 0.00005 118 4ZZ -0.00326 0.00045 0.00068 -0.00168 0.00012 119 4XY 0.00164 -0.00040 0.00053 -0.00042 0.00009 120 4XZ 0.00100 -0.00011 -0.00040 0.00028 0.00001 121 4YZ -0.00098 0.00072 0.00023 -0.00099 0.00012 122 16 C 1S 0.01343 -0.00810 -0.00341 -0.00366 -0.00131 123 2S -0.02723 0.01441 0.00549 0.00537 0.00203 124 2PX -0.02831 0.00388 0.02087 0.00265 0.00771 125 2PY 0.02591 -0.00737 -0.00875 -0.00972 -0.00201 126 2PZ -0.01839 0.01187 0.00581 -0.01302 0.00582 127 3S -0.03258 0.02119 0.01863 0.01108 0.00495 128 3PX -0.01606 0.00146 0.01049 0.00130 0.00454 129 3PY 0.01303 -0.00946 -0.00412 -0.00700 -0.00261 130 3PZ -0.02107 0.01173 0.00778 -0.00756 0.00435 131 4XX 0.00004 -0.00120 0.00027 -0.00196 0.00011 132 4YY 0.00004 -0.00017 0.00012 0.00021 -0.00009 133 4ZZ 0.00176 0.00029 -0.00034 0.00144 -0.00009 134 4XY -0.00228 0.00019 -0.00051 -0.00084 -0.00007 135 4XZ 0.00185 -0.00062 0.00073 -0.00043 0.00035 136 4YZ -0.00456 0.00039 0.00080 0.00008 0.00011 137 17 C 1S 0.00499 -0.00011 0.00089 0.00194 -0.00013 138 2S -0.00506 -0.00042 -0.00002 -0.00207 0.00012 139 2PX -0.07057 0.00847 -0.00120 -0.01342 0.00212 140 2PY -0.00985 -0.00078 0.00497 0.00212 0.00124 141 2PZ -0.05632 0.00281 0.00486 -0.01285 0.00081 142 3S -0.02701 0.00280 -0.00763 -0.01062 0.00006 143 3PX -0.04884 0.00578 0.00230 -0.00999 0.00077 144 3PY -0.01548 -0.00148 0.00644 -0.00363 -0.00018 145 3PZ -0.04107 0.00325 -0.00040 -0.00811 0.00095 146 4XX -0.00168 -0.00056 0.00036 -0.00023 -0.00006 147 4YY -0.00012 0.00068 0.00026 0.00006 0.00008 148 4ZZ 0.00262 -0.00039 -0.00039 0.00078 -0.00008 149 4XY 0.00076 -0.00019 -0.00109 0.00006 -0.00034 150 4XZ -0.00261 0.00032 -0.00100 -0.00055 -0.00009 151 4YZ 0.00135 -0.00067 -0.00026 0.00036 -0.00038 152 18 H 1S -0.01329 0.00120 0.00306 -0.00729 0.00035 153 2S -0.01454 0.00111 0.00017 -0.00973 0.00138 154 19 H 1S -0.02296 0.00432 0.00520 0.01087 -0.00019 155 2S -0.01692 -0.00243 -0.00187 0.00165 -0.00271 156 20 H 1S 0.00859 0.00157 -0.00013 0.00364 0.00128 157 2S 0.02020 0.00333 -0.00089 0.00824 0.00234 158 21 H 1S 0.01655 -0.00094 -0.00449 0.00565 -0.00074 159 2S 0.03220 -0.00330 -0.00885 0.01049 -0.00146 160 22 O 1S -0.00425 0.00118 -0.00165 -0.00048 -0.00010 161 2S 0.01068 -0.00321 0.00446 0.00101 0.00038 162 2PX 0.04205 -0.00434 0.00477 0.00649 -0.00062 163 2PY -0.01194 0.00871 -0.00728 -0.00609 0.00004 164 2PZ 0.03603 -0.00113 -0.00565 0.00289 -0.00095 165 3S 0.01248 -0.00265 0.00523 0.00328 0.00011 166 3PX 0.03348 -0.00287 0.00360 0.00550 -0.00051 167 3PY -0.00786 0.00668 -0.00553 -0.00449 0.00015 168 3PZ 0.03569 -0.00215 -0.00437 0.00370 -0.00084 169 4XX -0.00099 0.00013 -0.00018 -0.00023 0.00003 170 4YY 0.00008 -0.00020 0.00053 0.00010 0.00003 171 4ZZ 0.00068 0.00015 -0.00029 -0.00010 0.00006 172 4XY -0.00155 0.00020 -0.00007 -0.00011 0.00005 173 4XZ -0.00065 0.00010 -0.00026 -0.00009 -0.00002 174 4YZ -0.00034 -0.00013 0.00003 0.00002 -0.00005 175 23 O 1S -0.00147 0.00095 0.00377 0.00019 0.00046 176 2S -0.00388 0.00092 -0.00820 -0.00059 -0.00090 177 2PX 0.02102 0.00010 -0.01607 0.01947 -0.00451 178 2PY -0.04069 0.01549 0.00354 -0.00769 0.00049 179 2PZ 0.04156 -0.01080 -0.00796 0.03597 -0.00281 180 3S 0.01724 -0.01460 -0.01425 -0.00381 -0.00283 181 3PX 0.02042 -0.00434 -0.01193 0.01444 -0.00390 182 3PY -0.02723 0.00905 0.00185 -0.00534 0.00014 183 3PZ 0.03192 -0.00604 -0.00826 0.02706 -0.00269 184 4XX -0.00079 0.00097 0.00032 0.00080 0.00026 185 4YY -0.00319 0.00103 0.00049 -0.00024 0.00004 186 4ZZ -0.00055 -0.00003 -0.00005 0.00018 -0.00004 187 4XY 0.00075 0.00012 -0.00078 0.00053 -0.00017 188 4XZ 0.00107 -0.00003 0.00009 0.00006 0.00011 189 4YZ 0.00061 -0.00026 -0.00006 0.00135 -0.00002 56 57 58 59 60 56 4YY 0.00128 57 4ZZ -0.00033 0.00158 58 4XY 0.00020 0.00016 0.00088 59 4XZ -0.00004 -0.00015 -0.00050 0.00072 60 4YZ -0.00014 0.00056 -0.00002 0.00015 0.00092 61 5 C 1S -0.00705 0.00201 -0.00020 0.00006 0.00007 62 2S 0.01217 -0.00492 0.00016 -0.00024 0.00003 63 2PX 0.00051 0.00074 0.01116 -0.00043 0.00059 64 2PY -0.00835 0.00795 0.00024 -0.00090 -0.00048 65 2PZ -0.00016 0.00023 0.00058 0.00006 0.01137 66 3S 0.01380 -0.00382 0.00008 -0.00032 -0.00036 67 3PX 0.00064 0.00034 0.00576 -0.00064 0.00020 68 3PY -0.00458 0.00350 0.00043 -0.00123 -0.00001 69 3PZ -0.00029 0.00072 0.00003 0.00026 0.00526 70 4XX -0.00013 0.00033 0.00031 -0.00001 0.00038 71 4YY -0.00008 -0.00022 -0.00008 0.00009 0.00006 72 4ZZ -0.00021 0.00015 -0.00017 -0.00002 -0.00048 73 4XY 0.00009 0.00018 0.00070 -0.00043 0.00010 74 4XZ 0.00010 -0.00002 0.00044 -0.00004 -0.00011 75 4YZ -0.00008 0.00049 0.00010 0.00011 0.00080 76 6 C 1S -0.00050 -0.00032 0.00129 -0.00019 -0.00093 77 2S 0.00084 0.00080 -0.00291 0.00071 0.00186 78 2PX -0.00044 -0.00153 -0.00439 0.00086 0.00482 79 2PY -0.00199 -0.00095 0.00390 -0.00054 -0.00239 80 2PZ -0.00246 -0.00148 0.00443 -0.00071 -0.00279 81 3S 0.00044 0.00064 -0.00102 0.00044 0.00236 82 3PX -0.00177 -0.00164 -0.00217 0.00085 0.00202 83 3PY -0.00045 0.00035 0.00004 0.00077 -0.00060 84 3PZ -0.00050 -0.00163 0.00243 -0.00099 -0.00076 85 4XX 0.00011 0.00012 0.00017 0.00003 0.00025 86 4YY 0.00008 -0.00024 0.00017 -0.00004 -0.00010 87 4ZZ -0.00008 0.00003 -0.00015 0.00007 -0.00028 88 4XY -0.00028 0.00015 0.00008 0.00002 -0.00012 89 4XZ -0.00025 0.00000 0.00011 0.00009 0.00001 90 4YZ 0.00020 -0.00014 -0.00019 -0.00001 0.00009 91 7 H 1S -0.00009 0.00078 -0.00094 -0.00031 0.00058 92 2S -0.00041 0.00177 -0.00209 -0.00051 0.00150 93 8 H 1S 0.00005 -0.00215 0.00056 0.00078 -0.00057 94 2S -0.00017 -0.00338 0.00142 0.00001 -0.00139 95 9 H 1S 0.00668 -0.00229 0.00390 0.00086 -0.00281 96 2S 0.00732 -0.00214 0.00158 0.00278 -0.00128 97 10 H 1S -0.00575 -0.00561 -0.00932 0.00855 -0.00317 98 2S -0.00453 -0.00630 -0.00847 0.00757 -0.00328 99 11 H 1S 0.00266 0.00152 0.00744 -0.00116 0.00319 100 2S -0.00053 0.00323 0.00699 -0.00123 0.00345 101 12 H 1S -0.00014 -0.00082 0.00174 -0.00023 -0.00103 102 2S 0.00023 -0.00221 0.00270 -0.00085 -0.00144 103 13 H 1S 0.00206 -0.00117 -0.00123 -0.00036 -0.00795 104 2S -0.00137 -0.00117 -0.00176 0.00000 -0.00789 105 14 H 1S -0.00547 0.01406 0.00055 0.00196 0.01001 106 2S -0.00371 0.01444 0.00134 0.00074 0.00921 107 15 C 1S -0.00003 0.00000 -0.00003 -0.00013 -0.00001 108 2S -0.00013 -0.00003 0.00002 0.00019 0.00008 109 2PX -0.00022 -0.00037 -0.00003 0.00033 0.00020 110 2PY -0.00011 0.00026 0.00029 -0.00038 0.00009 111 2PZ -0.00002 0.00037 0.00007 -0.00024 -0.00001 112 3S -0.00023 -0.00025 0.00002 0.00043 0.00016 113 3PX 0.00018 -0.00033 -0.00001 0.00003 0.00003 114 3PY 0.00012 0.00053 0.00029 -0.00025 0.00010 115 3PZ 0.00023 0.00100 0.00006 -0.00037 -0.00023 116 4XX 0.00010 0.00014 0.00000 -0.00007 -0.00004 117 4YY -0.00002 -0.00004 0.00000 0.00003 -0.00002 118 4ZZ -0.00006 -0.00010 0.00000 0.00004 0.00006 119 4XY -0.00005 -0.00012 -0.00003 0.00000 0.00001 120 4XZ -0.00001 -0.00001 0.00000 0.00000 -0.00001 121 4YZ -0.00003 -0.00008 -0.00001 0.00003 0.00003 122 16 C 1S 0.00008 0.00041 0.00040 -0.00066 0.00005 123 2S -0.00026 -0.00082 -0.00072 0.00149 -0.00034 124 2PX -0.00318 -0.00454 -0.00072 0.00211 0.00058 125 2PY 0.00074 0.00105 0.00053 -0.00069 -0.00034 126 2PZ -0.00218 -0.00306 -0.00018 0.00084 0.00100 127 3S -0.00161 -0.00250 -0.00136 0.00157 -0.00085 128 3PX -0.00222 -0.00251 -0.00010 0.00135 0.00037 129 3PY 0.00020 0.00238 0.00072 -0.00121 0.00045 130 3PZ -0.00171 -0.00202 -0.00062 0.00103 0.00069 131 4XX -0.00008 -0.00014 0.00012 -0.00013 0.00011 132 4YY 0.00008 0.00002 0.00000 0.00005 -0.00004 133 4ZZ 0.00007 0.00009 -0.00005 -0.00003 -0.00001 134 4XY -0.00004 0.00010 -0.00003 0.00001 0.00003 135 4XZ -0.00012 -0.00031 0.00001 -0.00003 0.00003 136 4YZ -0.00008 -0.00001 -0.00008 0.00013 0.00001 137 17 C 1S 0.00000 -0.00024 0.00001 -0.00022 -0.00004 138 2S -0.00003 0.00051 0.00015 0.00034 0.00007 139 2PX -0.00133 -0.00006 -0.00014 0.00174 0.00053 140 2PY -0.00088 -0.00032 0.00029 -0.00013 0.00088 141 2PZ -0.00064 0.00024 -0.00052 0.00110 0.00036 142 3S 0.00017 0.00032 0.00072 0.00145 0.00084 143 3PX -0.00065 0.00053 -0.00055 0.00111 0.00035 144 3PY -0.00058 0.00091 0.00060 -0.00025 0.00081 145 3PZ -0.00078 0.00007 0.00012 0.00106 0.00024 146 4XX 0.00003 -0.00001 -0.00010 -0.00002 0.00002 147 4YY -0.00002 -0.00004 0.00003 0.00004 -0.00003 148 4ZZ 0.00003 0.00004 0.00004 -0.00008 -0.00003 149 4XY 0.00013 0.00022 0.00005 -0.00007 -0.00005 150 4XZ 0.00005 0.00006 0.00000 0.00001 0.00000 151 4YZ 0.00015 0.00019 0.00001 -0.00007 -0.00009 152 18 H 1S -0.00028 -0.00031 0.00001 0.00013 0.00024 153 2S -0.00048 -0.00132 -0.00006 0.00031 0.00047 154 19 H 1S 0.00010 0.00054 -0.00053 0.00092 -0.00022 155 2S 0.00051 0.00274 -0.00003 0.00016 0.00049 156 20 H 1S -0.00059 -0.00046 0.00032 0.00001 0.00023 157 2S -0.00076 -0.00157 -0.00004 0.00003 -0.00042 158 21 H 1S 0.00038 0.00054 0.00002 -0.00033 -0.00021 159 2S 0.00080 0.00088 0.00004 -0.00069 -0.00038 160 22 O 1S 0.00001 0.00007 0.00017 0.00002 0.00004 161 2S -0.00011 -0.00029 -0.00039 0.00000 0.00002 162 2PX 0.00043 0.00014 -0.00038 -0.00075 -0.00017 163 2PY 0.00018 0.00041 0.00006 0.00021 -0.00009 164 2PZ 0.00034 0.00049 0.00016 -0.00045 -0.00047 165 3S 0.00006 -0.00007 -0.00117 -0.00014 -0.00063 166 3PX 0.00041 0.00001 -0.00039 -0.00066 -0.00028 167 3PY 0.00020 0.00008 0.00009 0.00021 -0.00001 168 3PZ 0.00035 0.00034 0.00028 -0.00052 -0.00030 169 4XX -0.00003 0.00003 0.00002 0.00003 0.00004 170 4YY -0.00003 -0.00004 0.00001 0.00002 0.00004 171 4ZZ -0.00002 -0.00006 0.00002 0.00000 0.00005 172 4XY -0.00003 -0.00002 0.00003 0.00003 0.00001 173 4XZ 0.00001 0.00001 0.00002 0.00001 0.00000 174 4YZ 0.00004 0.00002 0.00000 -0.00001 -0.00001 175 23 O 1S -0.00003 -0.00034 -0.00017 0.00013 0.00007 176 2S 0.00019 0.00084 0.00030 -0.00018 -0.00018 177 2PX 0.00191 0.00395 0.00033 -0.00122 -0.00066 178 2PY 0.00042 0.00043 -0.00006 0.00042 0.00046 179 2PZ 0.00136 0.00250 0.00012 -0.00067 -0.00128 180 3S 0.00003 0.00205 0.00113 -0.00080 0.00009 181 3PX 0.00149 0.00315 0.00042 -0.00099 -0.00041 182 3PY 0.00024 0.00045 0.00003 0.00025 0.00030 183 3PZ 0.00141 0.00214 0.00000 -0.00062 -0.00112 184 4XX -0.00006 -0.00013 -0.00005 0.00007 -0.00002 185 4YY 0.00004 0.00001 0.00000 0.00002 -0.00002 186 4ZZ 0.00003 0.00001 -0.00001 -0.00003 -0.00003 187 4XY 0.00007 0.00016 0.00001 -0.00004 -0.00002 188 4XZ -0.00002 -0.00009 -0.00001 0.00000 0.00001 189 4YZ 0.00000 0.00006 -0.00001 0.00000 -0.00003 61 62 63 64 65 61 5 C 1S 2.05107 62 2S -0.05364 0.30655 63 2PX -0.00146 0.00057 0.39612 64 2PY -0.00128 -0.00122 0.00214 0.38355 65 2PZ 0.00061 0.00105 0.00649 -0.00324 0.39969 66 3S -0.18983 0.28627 -0.03023 -0.00252 0.02436 67 3PX 0.00099 0.00392 0.18674 0.00174 0.00356 68 3PY 0.00042 0.00349 0.00917 0.17369 -0.00024 69 3PZ 0.00070 -0.00425 -0.00112 -0.00186 0.17786 70 4XX -0.01681 -0.00240 0.01022 0.00850 0.01337 71 4YY -0.01541 -0.00533 -0.00081 -0.01551 0.00012 72 4ZZ -0.01737 -0.00118 -0.00519 0.01061 -0.01624 73 4XY -0.00108 0.00203 0.01296 0.00050 0.00098 74 4XZ -0.00079 0.00197 0.01483 0.00033 -0.00420 75 4YZ 0.00091 -0.00166 0.00112 -0.00050 0.01434 76 6 C 1S 0.01252 -0.02434 0.05253 -0.02330 -0.04070 77 2S -0.02369 0.04003 -0.11272 0.04883 0.08250 78 2PX -0.04133 0.08415 -0.13844 0.09633 0.13883 79 2PY 0.02942 -0.05398 0.10021 -0.02972 -0.07106 80 2PZ 0.04043 -0.08303 0.15505 -0.06092 -0.10081 81 3S 0.00138 0.01314 -0.07746 0.02965 0.08630 82 3PX -0.00240 0.01420 -0.05425 0.04332 0.03926 83 3PY 0.00496 -0.01485 0.00994 -0.00967 -0.01831 84 3PZ 0.00468 -0.01651 0.05859 -0.02621 -0.03160 85 4XX -0.00289 0.00460 0.00711 0.00467 0.00699 86 4YY 0.00158 -0.00348 0.00312 -0.00937 -0.00263 87 4ZZ -0.00066 0.00019 -0.00195 0.00220 -0.01050 88 4XY 0.00258 -0.00499 0.00449 0.00401 -0.00540 89 4XZ 0.00432 -0.00801 0.00491 -0.00540 -0.00132 90 4YZ -0.00257 0.00496 -0.00635 -0.00227 0.00333 91 7 H 1S -0.00694 0.01549 -0.02570 0.01053 0.02224 92 2S -0.00917 0.02138 -0.04962 0.01604 0.04599 93 8 H 1S -0.00070 0.00099 -0.00238 -0.00129 0.00116 94 2S 0.00016 -0.00127 0.00394 -0.00130 -0.00479 95 9 H 1S -0.00748 0.01485 -0.00351 -0.03609 0.00216 96 2S -0.00960 0.01942 -0.01701 -0.05982 0.01236 97 10 H 1S 0.00848 -0.02088 -0.02156 0.02629 -0.01045 98 2S 0.01125 -0.02414 -0.03100 0.05094 -0.02333 99 11 H 1S -0.05170 0.10031 0.23425 0.08068 0.09493 100 2S -0.00658 0.02115 0.21164 0.06693 0.08579 101 12 H 1S 0.01165 -0.02289 0.02760 -0.03123 -0.01918 102 2S 0.01466 -0.02602 0.05633 -0.05861 -0.03699 103 13 H 1S -0.05197 0.10031 -0.02987 0.09128 -0.24915 104 2S -0.00592 0.02024 -0.03299 0.08027 -0.23081 105 14 H 1S 0.00776 -0.01966 0.00509 0.02918 0.02232 106 2S 0.00883 -0.01989 0.01617 0.05528 0.03826 107 15 C 1S -0.00047 0.00065 -0.00111 0.00114 0.00029 108 2S 0.00113 -0.00226 0.00302 -0.00198 -0.00050 109 2PX 0.00147 -0.00248 0.00305 -0.00210 0.00003 110 2PY 0.00154 -0.00200 0.00520 -0.00196 0.00226 111 2PZ -0.00021 0.00020 -0.00214 0.00033 -0.00402 112 3S 0.00252 -0.00491 0.00833 -0.00744 -0.00383 113 3PX -0.00071 0.00188 -0.00080 -0.00130 0.00443 114 3PY 0.00051 -0.00115 0.00447 -0.00128 0.00293 115 3PZ -0.00066 0.00097 -0.00379 -0.00068 -0.00266 116 4XX -0.00036 0.00083 -0.00096 0.00023 0.00039 117 4YY 0.00011 -0.00032 0.00035 0.00000 0.00032 118 4ZZ 0.00019 -0.00042 0.00066 0.00003 -0.00068 119 4XY 0.00009 0.00008 -0.00032 0.00017 -0.00019 120 4XZ -0.00002 -0.00006 0.00013 0.00023 0.00023 121 4YZ 0.00000 -0.00018 -0.00014 0.00017 0.00007 122 16 C 1S -0.00136 0.00269 -0.00319 -0.00170 0.00241 123 2S 0.00205 -0.00484 0.00544 0.00208 -0.00275 124 2PX 0.00938 -0.01905 0.02299 0.00759 -0.01024 125 2PY -0.00022 0.00061 0.00197 -0.00018 0.00051 126 2PZ 0.00768 -0.01664 0.01874 0.00600 -0.01161 127 3S 0.00755 -0.01093 0.01903 0.00787 -0.01666 128 3PX 0.00688 -0.01791 0.02072 0.00306 -0.01097 129 3PY -0.00022 0.00231 0.00417 0.00187 0.00591 130 3PZ 0.00683 -0.00982 0.01322 0.01005 -0.00733 131 4XX -0.00011 0.00010 -0.00059 -0.00024 -0.00037 132 4YY -0.00001 0.00019 0.00043 -0.00039 0.00044 133 4ZZ -0.00047 0.00084 -0.00094 -0.00003 0.00081 134 4XY 0.00012 -0.00063 0.00103 -0.00035 0.00012 135 4XZ 0.00022 -0.00029 0.00016 0.00036 -0.00007 136 4YZ 0.00023 -0.00047 0.00103 0.00038 -0.00009 137 17 C 1S -0.00261 0.00392 -0.00847 0.00130 -0.00423 138 2S 0.00491 -0.00779 0.01834 -0.00310 0.00800 139 2PX 0.00747 -0.02103 0.02839 -0.00127 0.00571 140 2PY 0.00332 -0.00668 0.01150 -0.00406 0.00831 141 2PZ 0.00198 -0.00412 0.01200 0.00478 -0.00768 142 3S 0.00731 -0.01842 0.03725 -0.00838 0.02766 143 3PX 0.00581 -0.00690 0.00991 0.00319 0.00160 144 3PY 0.00462 -0.00728 0.02266 -0.00421 0.01361 145 3PZ 0.00170 -0.01162 0.02349 0.00349 -0.00519 146 4XX -0.00105 0.00172 -0.00419 0.00016 -0.00074 147 4YY 0.00016 -0.00084 0.00128 -0.00041 -0.00011 148 4ZZ -0.00025 0.00002 0.00049 -0.00043 0.00029 149 4XY -0.00016 0.00031 -0.00055 -0.00027 0.00052 150 4XZ 0.00004 -0.00014 -0.00031 -0.00020 0.00085 151 4YZ -0.00079 0.00135 -0.00188 -0.00023 -0.00055 152 18 H 1S 0.00092 -0.00181 0.00221 0.00001 -0.00320 153 2S 0.00046 -0.00065 0.00221 0.00429 0.00101 154 19 H 1S -0.00064 0.00193 -0.00052 0.00139 0.00353 155 2S -0.00211 0.00566 -0.00077 0.00359 0.01217 156 20 H 1S 0.00438 -0.00925 0.01332 -0.00246 0.00562 157 2S 0.00055 -0.00503 0.00091 0.00419 -0.01438 158 21 H 1S -0.00157 0.00330 -0.00411 0.00053 0.00182 159 2S -0.00365 0.00779 -0.01024 0.00172 0.00565 160 22 O 1S 0.00057 -0.00175 0.00384 -0.00125 0.00122 161 2S -0.00159 0.00329 -0.00705 0.00270 -0.00114 162 2PX -0.00385 0.01209 -0.01917 0.00265 -0.00131 163 2PY -0.00148 -0.00283 -0.00012 0.00209 0.00288 164 2PZ -0.00079 0.00007 -0.00670 -0.00127 0.00853 165 3S -0.00173 0.01237 -0.03067 0.00785 -0.01327 166 3PX -0.00278 0.01107 -0.01937 0.00152 -0.00349 167 3PY -0.00137 -0.00224 0.00208 0.00051 0.00304 168 3PZ -0.00134 0.00081 -0.00385 -0.00141 0.00841 169 4XX 0.00009 -0.00078 0.00168 -0.00009 0.00093 170 4YY -0.00011 -0.00038 0.00054 -0.00023 0.00045 171 4ZZ -0.00028 -0.00032 0.00020 0.00011 0.00085 172 4XY 0.00010 -0.00071 0.00094 -0.00038 0.00010 173 4XZ -0.00009 -0.00011 0.00045 -0.00006 0.00005 174 4YZ -0.00006 0.00038 -0.00030 -0.00001 -0.00037 175 23 O 1S 0.00004 0.00056 -0.00027 0.00026 -0.00047 176 2S 0.00007 -0.00125 0.00118 -0.00009 0.00070 177 2PX -0.00452 0.00844 -0.00971 -0.00536 0.00516 178 2PY -0.00075 -0.00106 -0.00073 -0.00244 0.00153 179 2PZ -0.00391 0.00814 -0.00852 -0.00249 0.00615 180 3S -0.00038 -0.00443 0.00294 -0.00346 0.00385 181 3PX -0.00405 0.00672 -0.00794 -0.00618 0.00554 182 3PY -0.00044 -0.00141 -0.00127 -0.00161 0.00066 183 3PZ -0.00411 0.00892 -0.00965 -0.00194 0.00545 184 4XX 0.00022 -0.00036 0.00053 0.00042 -0.00037 185 4YY 0.00007 0.00003 0.00014 -0.00003 -0.00022 186 4ZZ -0.00006 0.00035 -0.00016 0.00029 0.00004 187 4XY -0.00013 0.00018 -0.00023 -0.00004 0.00008 188 4XZ 0.00000 0.00004 0.00001 0.00011 0.00004 189 4YZ -0.00001 0.00003 0.00013 0.00003 0.00014 66 67 68 69 70 66 3S 0.32425 67 3PX -0.01471 0.09186 68 3PY -0.00162 0.00426 0.08665 69 3PZ 0.01205 -0.00204 -0.00012 0.08279 70 4XX -0.00024 0.00515 0.00320 0.00534 0.00154 71 4YY -0.00531 -0.00053 -0.00594 0.00028 -0.00038 72 4ZZ -0.00087 -0.00252 0.00454 -0.00676 -0.00059 73 4XY 0.00179 0.00627 0.00096 0.00027 0.00038 74 4XZ 0.00072 0.00673 0.00071 -0.00200 0.00027 75 4YZ -0.00155 0.00058 -0.00027 0.00664 0.00043 76 6 C 1S 0.00815 0.00952 -0.00474 -0.00675 -0.00203 77 2S 0.01956 -0.03444 0.00804 0.02585 0.00300 78 2PX 0.07871 -0.07538 0.05363 0.07425 -0.00649 79 2PY -0.11477 0.04959 0.00548 -0.03483 -0.00397 80 2PZ -0.10652 0.07355 -0.02593 -0.04039 -0.00663 81 3S -0.01642 -0.01396 -0.00157 0.02019 0.00559 82 3PX -0.00478 -0.03086 0.02692 0.02421 -0.00566 83 3PY -0.02682 0.00309 -0.00014 -0.00401 -0.00269 84 3PZ -0.02583 0.02556 -0.00435 -0.00894 -0.00508 85 4XX 0.00712 0.00270 0.00252 0.00353 0.00069 86 4YY -0.00729 0.00240 -0.00349 -0.00181 -0.00029 87 4ZZ 0.00107 -0.00201 0.00053 -0.00398 -0.00050 88 4XY -0.00448 0.00217 0.00176 -0.00256 0.00023 89 4XZ -0.01034 0.00193 -0.00310 -0.00026 -0.00007 90 4YZ 0.00603 -0.00362 -0.00073 0.00154 0.00000 91 7 H 1S 0.03853 -0.02542 0.01210 0.01280 0.00075 92 2S 0.04662 -0.03720 0.01447 0.02437 0.00151 93 8 H 1S 0.00355 -0.00126 0.00019 -0.00006 -0.00012 94 2S -0.00133 0.00275 0.00087 -0.00390 -0.00056 95 9 H 1S 0.04979 0.00033 -0.03693 0.00301 -0.00021 96 2S 0.05504 -0.00471 -0.04943 0.00702 0.00005 97 10 H 1S -0.03334 -0.01863 0.01145 -0.00279 -0.00133 98 2S -0.04093 -0.02250 0.01721 -0.01109 -0.00083 99 11 H 1S 0.08582 0.11277 0.04174 0.03700 0.01158 100 2S 0.00685 0.10109 0.03142 0.03212 0.01210 101 12 H 1S -0.07027 0.02391 -0.00836 -0.01663 -0.00114 102 2S -0.06939 0.03325 -0.01597 -0.02169 -0.00294 103 13 H 1S 0.08205 -0.01357 0.04186 -0.11143 -0.00838 104 2S 0.00057 -0.01674 0.03589 -0.10010 -0.00905 105 14 H 1S -0.02299 0.00115 0.01618 0.01688 0.00177 106 2S -0.01365 0.00710 0.02193 0.02319 0.00412 107 15 C 1S 0.00417 -0.00129 0.00131 0.00032 -0.00012 108 2S -0.00975 0.00200 -0.00386 -0.00005 0.00030 109 2PX -0.01802 0.00157 -0.00643 -0.00221 0.00065 110 2PY -0.01287 0.00610 -0.00243 0.00129 0.00073 111 2PZ -0.00124 -0.00143 -0.00003 -0.00566 -0.00069 112 3S -0.01732 0.00407 -0.00852 -0.00199 0.00055 113 3PX 0.00278 0.00004 -0.00033 0.00311 0.00019 114 3PY 0.00128 0.00120 -0.00270 0.00273 0.00067 115 3PZ 0.00685 -0.00186 0.00063 0.00128 -0.00121 116 4XX 0.00336 -0.00012 0.00087 0.00129 -0.00017 117 4YY 0.00026 -0.00021 0.00007 0.00035 0.00005 118 4ZZ -0.00331 0.00047 -0.00065 -0.00169 0.00012 119 4XY -0.00160 0.00039 0.00053 0.00044 -0.00009 120 4XZ 0.00098 -0.00011 0.00041 0.00028 0.00001 121 4YZ 0.00106 -0.00074 0.00023 0.00102 -0.00012 122 16 C 1S 0.00522 -0.00022 -0.00096 0.00189 -0.00014 123 2S -0.00555 -0.00022 0.00014 -0.00208 0.00012 124 2PX -0.07149 0.00858 0.00148 -0.01357 0.00214 125 2PY 0.00959 0.00074 0.00518 -0.00219 -0.00127 126 2PZ -0.05720 0.00313 -0.00445 -0.01329 0.00078 127 3S -0.02790 0.00303 0.00789 -0.01070 0.00009 128 3PX -0.04964 0.00587 -0.00213 -0.01020 0.00075 129 3PY 0.01579 0.00133 0.00621 0.00371 0.00015 130 3PZ -0.04164 0.00344 0.00074 -0.00829 0.00096 131 4XX -0.00166 -0.00056 -0.00035 -0.00025 -0.00007 132 4YY -0.00013 0.00067 -0.00025 0.00006 0.00007 133 4ZZ 0.00266 -0.00039 0.00036 0.00080 -0.00007 134 4XY -0.00073 0.00019 -0.00111 -0.00008 0.00034 135 4XZ -0.00262 0.00030 0.00100 -0.00054 -0.00008 136 4YZ -0.00142 0.00071 -0.00026 -0.00038 0.00038 137 17 C 1S 0.01361 -0.00825 0.00335 -0.00359 -0.00131 138 2S -0.02757 0.01464 -0.00535 0.00529 0.00201 139 2PX -0.02876 0.00429 -0.02072 0.00213 0.00767 140 2PY -0.02531 0.00734 -0.00908 0.01003 0.00200 141 2PZ -0.01934 0.01229 -0.00552 -0.01315 0.00583 142 3S -0.03313 0.02166 -0.01842 0.01084 0.00489 143 3PX -0.01629 0.00157 -0.01033 0.00101 0.00448 144 3PY -0.01286 0.00946 -0.00426 0.00703 0.00256 145 3PZ -0.02165 0.01220 -0.00760 -0.00756 0.00435 146 4XX -0.00001 -0.00119 -0.00024 -0.00198 0.00012 147 4YY -0.00009 -0.00015 -0.00014 0.00022 -0.00009 148 4ZZ 0.00195 0.00027 0.00033 0.00145 -0.00009 149 4XY 0.00226 -0.00017 -0.00051 0.00084 0.00007 150 4XZ 0.00180 -0.00059 -0.00075 -0.00044 0.00035 151 4YZ 0.00457 -0.00043 0.00078 -0.00009 -0.00011 152 18 H 1S -0.01365 0.00131 -0.00293 -0.00746 0.00035 153 2S -0.01508 0.00126 0.00002 -0.00992 0.00138 154 19 H 1S 0.00884 0.00161 0.00005 0.00385 0.00130 155 2S 0.02074 0.00329 0.00065 0.00846 0.00234 156 20 H 1S -0.02273 0.00440 -0.00538 0.01099 -0.00019 157 2S -0.01659 -0.00247 0.00176 0.00191 -0.00268 158 21 H 1S 0.01689 -0.00108 0.00440 0.00577 -0.00074 159 2S 0.03289 -0.00353 0.00864 0.01074 -0.00144 160 22 O 1S -0.00144 0.00102 -0.00379 0.00018 0.00046 161 2S -0.00395 0.00080 0.00826 -0.00056 -0.00088 162 2PX 0.02181 -0.00032 0.01588 0.01992 -0.00448 163 2PY 0.04002 -0.01540 0.00343 0.00717 -0.00048 164 2PZ 0.04327 -0.01152 0.00749 0.03649 -0.00279 165 3S 0.01716 -0.01499 0.01436 -0.00382 -0.00281 166 3PX 0.02108 -0.00474 0.01177 0.01476 -0.00388 167 3PY 0.02680 -0.00904 0.00174 0.00499 -0.00013 168 3PZ 0.03320 -0.00656 0.00789 0.02748 -0.00268 169 4XX -0.00077 0.00099 -0.00031 0.00081 0.00025 170 4YY -0.00319 0.00104 -0.00050 -0.00021 0.00004 171 4ZZ -0.00057 -0.00001 0.00004 0.00015 -0.00004 172 4XY -0.00077 -0.00010 -0.00077 -0.00054 0.00016 173 4XZ 0.00107 -0.00003 -0.00011 0.00006 0.00011 174 4YZ -0.00069 0.00029 -0.00005 -0.00137 0.00002 175 23 O 1S -0.00421 0.00118 0.00166 -0.00041 -0.00009 176 2S 0.01054 -0.00314 -0.00450 0.00083 0.00037 177 2PX 0.04266 -0.00428 -0.00498 0.00661 -0.00063 178 2PY 0.01176 -0.00849 -0.00759 0.00611 -0.00002 179 2PZ 0.03686 -0.00154 0.00534 0.00332 -0.00094 180 3S 0.01251 -0.00277 -0.00536 0.00308 0.00006 181 3PX 0.03406 -0.00289 -0.00380 0.00561 -0.00052 182 3PY 0.00762 -0.00652 -0.00573 0.00447 -0.00014 183 3PZ 0.03636 -0.00244 0.00412 0.00404 -0.00084 184 4XX -0.00103 0.00014 0.00019 -0.00024 0.00003 185 4YY 0.00008 -0.00018 -0.00054 0.00010 0.00003 186 4ZZ 0.00070 0.00016 0.00029 -0.00010 0.00007 187 4XY 0.00156 -0.00019 -0.00008 0.00011 -0.00005 188 4XZ -0.00063 0.00010 0.00026 -0.00009 -0.00002 189 4YZ 0.00035 0.00012 0.00002 0.00000 0.00005 71 72 73 74 75 71 4YY 0.00126 72 4ZZ -0.00032 0.00155 73 4XY -0.00020 -0.00016 0.00088 74 4XZ -0.00003 -0.00015 0.00051 0.00074 75 4YZ 0.00014 -0.00057 -0.00001 -0.00015 0.00094 76 6 C 1S 0.00075 -0.00079 0.00328 0.00453 -0.00260 77 2S -0.00232 0.00090 -0.00606 -0.00898 0.00466 78 2PX -0.00208 0.00473 -0.00445 -0.00604 0.00608 79 2PY 0.00997 -0.00159 -0.00300 0.00596 0.00248 80 2PZ 0.00184 0.00978 0.00616 0.00193 -0.00259 81 3S -0.00181 -0.00203 -0.00415 -0.00731 0.00460 82 3PX 0.00024 0.00470 -0.00243 -0.00270 0.00270 83 3PY 0.00362 0.00050 -0.00262 0.00086 0.00162 84 3PZ 0.00154 0.00507 0.00308 0.00074 -0.00041 85 4XX -0.00035 -0.00049 0.00042 0.00044 0.00011 86 4YY 0.00085 -0.00038 -0.00026 0.00016 0.00015 87 4ZZ -0.00030 0.00079 0.00009 0.00004 -0.00048 88 4XY -0.00021 0.00018 0.00020 0.00020 -0.00025 89 4XZ 0.00030 -0.00009 0.00004 0.00020 0.00007 90 4YZ 0.00007 -0.00036 -0.00015 -0.00006 0.00005 91 7 H 1S 0.00003 -0.00213 -0.00057 0.00077 0.00061 92 2S -0.00022 -0.00334 -0.00141 -0.00002 0.00144 93 8 H 1S -0.00006 0.00076 0.00094 -0.00029 -0.00059 94 2S -0.00034 0.00174 0.00210 -0.00046 -0.00154 95 9 H 1S -0.00019 -0.00079 -0.00174 -0.00026 0.00104 96 2S 0.00015 -0.00215 -0.00270 -0.00090 0.00147 97 10 H 1S 0.00262 0.00145 -0.00746 -0.00123 -0.00318 98 2S -0.00056 0.00316 -0.00698 -0.00129 -0.00352 99 11 H 1S -0.00568 -0.00552 0.00938 0.00865 0.00325 100 2S -0.00447 -0.00619 0.00853 0.00766 0.00338 101 12 H 1S 0.00656 -0.00221 -0.00399 0.00078 0.00296 102 2S 0.00727 -0.00208 -0.00173 0.00273 0.00146 103 13 H 1S -0.00523 0.01381 -0.00061 0.00204 -0.01031 104 2S -0.00351 0.01420 -0.00140 0.00081 -0.00949 105 14 H 1S 0.00189 -0.00098 0.00124 -0.00041 0.00800 106 2S -0.00152 -0.00098 0.00182 -0.00005 0.00788 107 15 C 1S -0.00003 0.00000 0.00003 -0.00013 0.00001 108 2S -0.00012 -0.00002 -0.00002 0.00019 -0.00008 109 2PX -0.00021 -0.00037 0.00003 0.00033 -0.00019 110 2PY 0.00011 -0.00027 0.00029 0.00038 0.00009 111 2PZ -0.00003 0.00036 -0.00007 -0.00023 0.00000 112 3S -0.00022 -0.00023 -0.00002 0.00043 -0.00016 113 3PX 0.00018 -0.00033 0.00001 0.00003 -0.00003 114 3PY -0.00011 -0.00054 0.00030 0.00025 0.00010 115 3PZ 0.00022 0.00100 -0.00007 -0.00037 0.00022 116 4XX 0.00009 0.00014 0.00000 -0.00008 0.00004 117 4YY -0.00002 -0.00004 0.00000 0.00003 0.00002 118 4ZZ -0.00006 -0.00010 0.00000 0.00004 -0.00006 119 4XY 0.00005 0.00012 -0.00003 0.00000 0.00001 120 4XZ -0.00001 -0.00001 0.00000 0.00000 0.00001 121 4YZ 0.00003 0.00008 -0.00001 -0.00003 0.00003 122 16 C 1S -0.00001 -0.00024 -0.00002 -0.00023 0.00004 123 2S -0.00002 0.00052 -0.00014 0.00036 -0.00006 124 2PX -0.00134 -0.00008 0.00016 0.00176 -0.00054 125 2PY 0.00087 0.00033 0.00026 0.00014 0.00090 126 2PZ -0.00061 0.00024 0.00054 0.00113 -0.00035 127 3S 0.00018 0.00027 -0.00072 0.00147 -0.00082 128 3PX -0.00065 0.00053 0.00055 0.00114 -0.00037 129 3PY 0.00060 -0.00090 0.00060 0.00024 0.00084 130 3PZ -0.00078 0.00005 -0.00009 0.00107 -0.00024 131 4XX 0.00003 -0.00001 0.00010 -0.00002 -0.00002 132 4YY -0.00002 -0.00004 -0.00003 0.00004 0.00003 133 4ZZ 0.00002 0.00003 -0.00004 -0.00008 0.00002 134 4XY -0.00013 -0.00022 0.00006 0.00007 -0.00005 135 4XZ 0.00005 0.00005 0.00000 0.00001 0.00000 136 4YZ -0.00015 -0.00020 0.00001 0.00008 -0.00008 137 17 C 1S 0.00007 0.00040 -0.00040 -0.00067 -0.00006 138 2S -0.00025 -0.00081 0.00072 0.00150 0.00036 139 2PX -0.00314 -0.00454 0.00079 0.00213 -0.00054 140 2PY -0.00072 -0.00105 0.00054 0.00068 -0.00034 141 2PZ -0.00216 -0.00310 0.00026 0.00089 -0.00098 142 3S -0.00160 -0.00244 0.00141 0.00160 0.00089 143 3PX -0.00220 -0.00248 0.00014 0.00135 -0.00036 144 3PY -0.00018 -0.00237 0.00072 0.00121 0.00050 145 3PZ -0.00167 -0.00205 0.00068 0.00108 -0.00066 146 4XX -0.00008 -0.00014 -0.00012 -0.00013 -0.00011 147 4YY 0.00008 0.00002 0.00000 0.00006 0.00004 148 4ZZ 0.00007 0.00009 0.00005 -0.00003 0.00000 149 4XY 0.00005 -0.00010 -0.00003 -0.00002 0.00003 150 4XZ -0.00012 -0.00032 0.00000 -0.00003 -0.00003 151 4YZ 0.00008 0.00001 -0.00008 -0.00013 0.00001 152 18 H 1S -0.00027 -0.00032 0.00000 0.00014 -0.00024 153 2S -0.00046 -0.00133 0.00008 0.00032 -0.00045 154 19 H 1S -0.00059 -0.00046 -0.00030 0.00001 -0.00022 155 2S -0.00076 -0.00155 0.00007 0.00002 0.00044 156 20 H 1S 0.00011 0.00055 0.00051 0.00091 0.00021 157 2S 0.00051 0.00273 0.00000 0.00015 -0.00053 158 21 H 1S 0.00038 0.00055 -0.00003 -0.00033 0.00020 159 2S 0.00078 0.00087 -0.00005 -0.00070 0.00037 160 22 O 1S -0.00002 -0.00034 0.00017 0.00013 -0.00006 161 2S 0.00017 0.00084 -0.00030 -0.00018 0.00017 162 2PX 0.00187 0.00396 -0.00039 -0.00125 0.00060 163 2PY -0.00044 -0.00043 -0.00005 -0.00041 0.00045 164 2PZ 0.00131 0.00250 -0.00016 -0.00070 0.00126 165 3S -0.00001 0.00204 -0.00115 -0.00081 -0.00014 166 3PX 0.00145 0.00316 -0.00047 -0.00102 0.00036 167 3PY -0.00026 -0.00045 0.00004 -0.00025 0.00029 168 3PZ 0.00137 0.00214 -0.00004 -0.00064 0.00110 169 4XX -0.00005 -0.00013 0.00006 0.00007 0.00002 170 4YY 0.00004 0.00001 0.00000 0.00002 0.00002 171 4ZZ 0.00003 0.00001 0.00001 -0.00003 0.00003 172 4XY -0.00007 -0.00016 0.00002 0.00004 -0.00002 173 4XZ -0.00002 -0.00009 0.00001 0.00000 -0.00001 174 4YZ 0.00000 -0.00006 -0.00001 0.00000 -0.00003 175 23 O 1S 0.00001 0.00007 -0.00016 0.00002 -0.00004 176 2S -0.00010 -0.00029 0.00038 0.00000 -0.00002 177 2PX 0.00046 0.00018 0.00036 -0.00077 0.00017 178 2PY -0.00017 -0.00040 0.00006 -0.00021 -0.00010 179 2PZ 0.00034 0.00050 -0.00016 -0.00046 0.00047 180 3S 0.00007 -0.00005 0.00115 -0.00013 0.00063 181 3PX 0.00043 0.00004 0.00037 -0.00067 0.00028 182 3PY -0.00019 -0.00007 0.00010 -0.00021 -0.00002 183 3PZ 0.00035 0.00035 -0.00028 -0.00053 0.00030 184 4XX -0.00003 0.00003 -0.00002 0.00004 -0.00004 185 4YY -0.00003 -0.00004 -0.00001 0.00002 -0.00004 186 4ZZ -0.00002 -0.00006 -0.00002 0.00000 -0.00005 187 4XY 0.00003 0.00003 0.00003 -0.00003 0.00001 188 4XZ 0.00001 0.00001 -0.00002 0.00001 0.00000 189 4YZ -0.00003 -0.00002 0.00000 0.00001 -0.00001 76 77 78 79 80 76 6 C 1S 2.05509 77 2S -0.06004 0.32428 78 2PX 0.00094 0.00501 0.35666 79 2PY -0.00230 -0.00216 -0.01410 0.40963 80 2PZ -0.00417 0.00887 -0.03401 -0.02136 0.38797 81 3S -0.20185 0.29145 -0.05349 -0.00129 -0.00570 82 3PX 0.00444 -0.00409 0.18983 0.02596 0.03908 83 3PY 0.00865 0.00780 0.02778 0.13701 -0.00497 84 3PZ 0.00857 -0.01583 0.04657 0.00828 0.17553 85 4XX -0.01208 -0.01167 0.00069 -0.00643 -0.00920 86 4YY -0.01821 0.00142 -0.00436 0.02143 -0.00258 87 4ZZ -0.01338 -0.00796 0.00237 -0.00910 0.00858 88 4XY 0.00147 -0.00323 -0.00786 -0.00334 0.00308 89 4XZ 0.00262 -0.00574 -0.00156 0.00577 0.00382 90 4YZ 0.00139 -0.00305 0.00352 -0.00034 -0.01136 91 7 H 1S 0.01300 -0.02827 0.01402 0.00452 -0.04313 92 2S 0.01869 -0.03384 0.03223 0.00027 -0.09406 93 8 H 1S -0.00733 0.01721 -0.00125 -0.01476 0.03420 94 2S -0.01227 0.02510 -0.00411 -0.03039 0.07062 95 9 H 1S -0.00248 0.00759 -0.00562 -0.00920 -0.00810 96 2S -0.00348 0.01359 -0.01683 -0.02570 -0.02863 97 10 H 1S -0.00203 0.00873 0.02490 -0.00440 -0.00180 98 2S -0.00282 0.00845 0.03274 -0.01289 -0.00237 99 11 H 1S 0.00792 -0.02362 -0.02578 0.00446 0.01075 100 2S 0.01220 -0.02984 -0.06777 0.00632 0.00858 101 12 H 1S -0.05966 0.11306 -0.03896 0.26261 -0.02141 102 2S -0.01304 0.02652 -0.02671 0.24191 -0.00064 103 13 H 1S 0.00840 -0.01887 -0.01066 0.00220 0.03509 104 2S 0.01285 -0.02415 -0.00107 0.01040 0.08393 105 14 H 1S -0.00406 0.01073 0.00706 -0.01052 -0.01517 106 2S -0.00550 0.01196 0.00319 -0.02107 -0.02944 107 15 C 1S 0.00021 0.00032 0.00117 -0.00016 0.00006 108 2S 0.00006 0.00011 -0.00264 -0.00038 0.00042 109 2PX -0.00096 0.00173 -0.00688 -0.00085 -0.00207 110 2PY -0.00058 0.00097 -0.00688 0.00079 -0.00071 111 2PZ 0.00004 -0.00003 0.00714 0.00228 0.00422 112 3S -0.00118 -0.00133 -0.00984 0.00001 0.00015 113 3PX -0.00069 -0.00003 -0.00178 -0.00063 -0.00369 114 3PY -0.00005 -0.00051 -0.00904 -0.00274 -0.00531 115 3PZ 0.00096 -0.00153 0.01774 0.00414 0.01228 116 4XX 0.00044 -0.00035 0.00225 0.00024 0.00093 117 4YY 0.00011 -0.00007 -0.00001 0.00011 0.00027 118 4ZZ -0.00034 0.00048 -0.00248 -0.00059 -0.00112 119 4XY 0.00036 -0.00077 0.00252 0.00079 0.00130 120 4XZ 0.00009 -0.00005 -0.00006 -0.00024 0.00006 121 4YZ 0.00051 -0.00087 0.00270 0.00051 0.00135 122 16 C 1S -0.00115 0.00366 -0.00386 -0.00555 -0.00294 123 2S 0.00315 -0.00368 0.01024 0.00888 0.00863 124 2PX 0.00549 -0.01697 -0.00115 0.00565 0.00376 125 2PY 0.00223 -0.00508 0.02188 0.01940 0.01390 126 2PZ 0.00603 -0.01560 0.00858 0.00635 0.00807 127 3S -0.00029 -0.02259 0.00951 0.04882 -0.00492 128 3PX 0.00389 -0.01094 0.00425 0.00632 0.02177 129 3PY -0.00116 -0.00448 -0.00472 0.01644 -0.01459 130 3PZ 0.00310 -0.01781 0.00693 0.00738 -0.00731 131 4XX -0.00014 -0.00003 0.00083 -0.00029 0.00048 132 4YY 0.00003 0.00003 -0.00062 0.00001 -0.00075 133 4ZZ -0.00018 0.00089 0.00067 -0.00060 0.00041 134 4XY -0.00031 0.00021 -0.00554 -0.00267 -0.00384 135 4XZ 0.00010 -0.00045 0.00225 0.00113 0.00204 136 4YZ -0.00051 0.00036 -0.00586 -0.00216 -0.00428 137 17 C 1S -0.00168 0.00189 0.01212 0.00617 0.00569 138 2S 0.00115 -0.01351 -0.01725 -0.00639 -0.01098 139 2PX -0.00526 0.00517 -0.10334 -0.04253 -0.07028 140 2PY 0.00044 -0.00389 -0.02868 -0.02196 -0.01434 141 2PZ -0.00931 0.01217 -0.09956 -0.03120 -0.07786 142 3S 0.01577 0.00143 -0.04963 -0.04720 -0.00459 143 3PX 0.00367 -0.00841 -0.05437 -0.02746 -0.05844 144 3PY 0.00117 -0.00849 -0.03199 0.00874 -0.03049 145 3PZ 0.00064 0.00862 -0.07144 -0.02280 -0.03461 146 4XX -0.00152 0.00274 -0.00390 -0.00250 -0.00608 147 4YY 0.00006 -0.00112 0.00219 0.00296 0.00171 148 4ZZ -0.00017 -0.00034 0.00068 -0.00046 0.00248 149 4XY -0.00068 0.00171 -0.00224 0.00103 -0.00209 150 4XZ -0.00136 0.00321 -0.00684 -0.00260 -0.00413 151 4YZ -0.00083 0.00202 -0.00134 0.00129 -0.00145 152 18 H 1S -0.00123 0.00133 -0.00746 -0.00165 -0.00383 153 2S -0.00255 0.00347 -0.02199 -0.00669 -0.01800 154 19 H 1S -0.00244 0.00565 -0.01996 -0.00995 -0.01475 155 2S -0.00394 0.00654 -0.03632 -0.01837 -0.03789 156 20 H 1S 0.00641 -0.01477 0.01771 -0.00028 0.02262 157 2S 0.00687 -0.01236 0.04423 0.00967 0.04797 158 21 H 1S 0.00146 -0.00166 0.01002 0.00144 0.00403 159 2S 0.00206 -0.00186 0.02048 0.00285 0.00688 160 22 O 1S -0.00070 0.00315 -0.00813 -0.00069 -0.00174 161 2S 0.00207 -0.00604 0.01780 0.00106 0.00596 162 2PX 0.01113 -0.02032 0.07508 0.01649 0.03370 163 2PY 0.00196 -0.00246 0.00675 -0.00328 0.00279 164 2PZ 0.01073 -0.01502 0.06649 0.01857 0.03767 165 3S 0.00029 -0.01488 0.04626 0.00544 0.00121 166 3PX 0.00738 -0.01771 0.06432 0.01483 0.02653 167 3PY 0.00117 0.00012 0.00047 -0.00408 0.00337 168 3PZ 0.00908 -0.01131 0.05731 0.01834 0.03712 169 4XX 0.00002 0.00009 -0.00335 -0.00135 -0.00168 170 4YY -0.00001 0.00090 0.00003 0.00081 0.00067 171 4ZZ 0.00027 0.00077 0.00111 -0.00003 0.00178 172 4XY -0.00042 0.00103 -0.00299 -0.00054 -0.00076 173 4XZ -0.00022 0.00073 -0.00234 -0.00029 -0.00103 174 4YZ -0.00042 0.00073 -0.00161 0.00010 -0.00110 175 23 O 1S -0.00018 -0.00112 0.00159 0.00103 0.00053 176 2S -0.00004 0.00185 -0.00688 -0.00289 -0.00504 177 2PX -0.00144 0.00910 -0.00666 -0.00707 -0.00519 178 2PY 0.00011 0.00045 -0.00374 -0.00700 -0.00303 179 2PZ -0.00044 0.00623 0.00771 0.00540 0.00499 180 3S 0.00233 0.00586 -0.00134 -0.00621 0.01205 181 3PX -0.00121 0.00964 -0.00641 -0.00697 -0.00108 182 3PY 0.00066 0.00076 0.00056 -0.00639 0.00155 183 3PZ -0.00106 0.00685 0.00476 0.00319 0.00076 184 4XX 0.00023 -0.00067 0.00021 0.00025 -0.00012 185 4YY -0.00018 -0.00027 -0.00080 -0.00006 -0.00112 186 4ZZ -0.00041 0.00020 -0.00181 -0.00051 -0.00162 187 4XY 0.00005 0.00031 0.00021 0.00009 0.00036 188 4XZ 0.00004 -0.00013 0.00057 0.00023 0.00035 189 4YZ 0.00001 0.00009 -0.00077 -0.00032 -0.00056 81 82 83 84 85 81 3S 0.31050 82 3PX -0.03676 0.11921 83 3PY -0.01006 0.02556 0.05870 84 3PZ -0.03117 0.05174 0.00792 0.09923 85 4XX -0.00928 -0.00207 -0.00256 -0.00352 0.00133 86 4YY 0.00389 -0.00055 0.00644 -0.00098 -0.00045 87 4ZZ -0.00857 0.00230 -0.00230 0.00393 0.00018 88 4XY -0.00180 -0.00350 -0.00217 -0.00011 0.00013 89 4XZ -0.00437 0.00089 0.00195 0.00143 -0.00009 90 4YZ -0.00286 -0.00006 0.00018 -0.00394 0.00040 91 7 H 1S -0.05118 -0.00266 0.00762 -0.02052 0.00309 92 2S -0.05439 -0.00189 0.00861 -0.03900 0.00465 93 8 H 1S 0.03867 -0.00182 -0.00585 0.02936 -0.00003 94 2S 0.04652 0.00083 -0.01467 0.04551 -0.00090 95 9 H 1S 0.00616 -0.00806 0.00894 -0.00758 0.00003 96 2S 0.01585 -0.01840 0.00227 -0.02151 0.00002 97 10 H 1S -0.00803 0.02279 0.01110 -0.01158 -0.00041 98 2S -0.00398 0.02963 0.00366 -0.01159 -0.00071 99 11 H 1S -0.00822 -0.02699 -0.01375 0.00397 0.00901 100 2S 0.00011 -0.04488 -0.01748 -0.00835 0.00755 101 12 H 1S 0.11290 -0.00316 0.08625 -0.01096 -0.00830 102 2S 0.03023 0.00807 0.07524 0.00725 -0.00599 103 13 H 1S -0.04206 0.00567 0.00172 0.01818 -0.00270 104 2S -0.04757 0.02326 0.00798 0.03961 -0.00470 105 14 H 1S 0.01535 0.00109 0.00400 -0.00962 0.00155 106 2S 0.01514 -0.00827 0.00047 -0.02053 0.00251 107 15 C 1S -0.00381 -0.00004 0.00058 0.00089 0.00016 108 2S 0.00299 0.00128 0.00168 -0.00413 -0.00019 109 2PX 0.01108 0.00086 -0.00001 -0.01153 -0.00059 110 2PY 0.00607 -0.00044 0.00520 -0.00599 -0.00035 111 2PZ 0.00597 0.00510 -0.00585 0.00561 -0.00035 112 3S 0.00389 -0.00132 0.00120 -0.00735 -0.00025 113 3PX -0.00234 -0.00022 0.00311 -0.00296 0.00034 114 3PY -0.00400 -0.00583 0.00174 -0.00540 0.00024 115 3PZ -0.01152 0.00996 0.00587 0.01206 -0.00009 116 4XX -0.00367 0.00111 0.00194 0.00173 0.00022 117 4YY -0.00098 -0.00034 0.00030 0.00055 -0.00005 118 4ZZ 0.00483 -0.00093 -0.00252 -0.00221 -0.00016 119 4XY -0.00110 0.00209 0.00099 0.00119 0.00006 120 4XZ -0.00095 -0.00030 0.00001 0.00071 0.00005 121 4YZ -0.00413 0.00172 0.00107 0.00191 0.00014 122 16 C 1S 0.00058 -0.00341 -0.00009 -0.00378 0.00026 123 2S -0.00681 0.00828 0.00282 0.00854 -0.00051 124 2PX 0.00820 0.01428 -0.01362 -0.00050 0.00014 125 2PY -0.00722 0.01710 -0.00114 0.02455 -0.00114 126 2PZ -0.00792 0.02674 -0.00968 -0.00081 0.00044 127 3S -0.01852 0.00910 0.00724 0.00525 -0.00021 128 3PX 0.00171 0.01463 -0.00666 0.00858 -0.00056 129 3PY -0.00815 -0.00882 0.00303 -0.00013 0.00044 130 3PZ -0.00735 0.01580 -0.00547 -0.00766 0.00085 131 4XX 0.00032 0.00115 -0.00071 -0.00017 -0.00005 132 4YY 0.00102 -0.00045 -0.00019 -0.00026 0.00003 133 4ZZ -0.00082 -0.00012 0.00095 0.00039 0.00003 134 4XY 0.00037 -0.00365 -0.00115 -0.00335 0.00018 135 4XZ 0.00089 0.00238 -0.00085 0.00193 -0.00010 136 4YZ 0.00256 -0.00433 -0.00165 -0.00352 0.00020 137 17 C 1S 0.00743 -0.00119 0.00210 0.00633 -0.00119 138 2S -0.00388 -0.00070 -0.00558 -0.01018 0.00210 139 2PX 0.00723 -0.06549 -0.01873 -0.05847 0.00311 140 2PY -0.00330 -0.01436 -0.00100 -0.02694 0.00250 141 2PZ 0.04612 -0.06709 -0.02832 -0.05868 0.00431 142 3S 0.01756 -0.01974 -0.01951 -0.01960 0.00229 143 3PX -0.00211 -0.03757 -0.01143 -0.04292 0.00308 144 3PY -0.00270 -0.02300 -0.00018 -0.02314 0.00192 145 3PZ 0.02698 -0.04407 -0.01752 -0.03422 0.00214 146 4XX 0.00781 -0.00340 -0.00301 -0.00497 -0.00012 147 4YY -0.00282 0.00158 0.00126 0.00192 -0.00009 148 4ZZ -0.00387 0.00041 0.00187 0.00184 0.00017 149 4XY -0.00004 -0.00165 0.00186 -0.00160 -0.00003 150 4XZ 0.00420 -0.00511 -0.00194 -0.00329 -0.00009 151 4YZ 0.00160 -0.00251 0.00049 0.00023 0.00000 152 18 H 1S 0.01830 -0.00145 -0.01018 -0.00681 -0.00056 153 2S 0.03327 -0.01116 -0.02046 -0.01664 -0.00045 154 19 H 1S 0.00887 -0.02166 0.00154 -0.01348 0.00062 155 2S 0.01083 -0.03644 -0.00079 -0.02787 0.00185 156 20 H 1S -0.03012 0.02209 0.01074 0.00772 0.00033 157 2S -0.03547 0.04076 0.01635 0.02742 -0.00116 158 21 H 1S -0.01621 0.00326 0.00740 0.00974 0.00078 159 2S -0.02790 0.00743 0.01344 0.01728 0.00126 160 22 O 1S -0.00130 -0.00056 0.00482 -0.00565 -0.00003 161 2S 0.00923 0.00309 -0.01227 0.01110 0.00019 162 2PX -0.06826 0.04951 0.03275 0.04365 0.00443 163 2PY -0.03358 -0.01178 -0.00755 0.02125 0.00053 164 2PZ -0.11269 0.03787 0.05502 0.05354 0.00315 165 3S -0.01112 0.01180 -0.01004 0.02163 -0.00015 166 3PX -0.05828 0.04121 0.02801 0.03516 0.00271 167 3PY -0.01980 -0.00949 -0.00600 0.01385 0.00027 168 3PZ -0.08171 0.03378 0.04091 0.04639 0.00211 169 4XX -0.00046 -0.00200 -0.00024 -0.00133 0.00028 170 4YY 0.00266 0.00122 0.00069 -0.00102 -0.00011 171 4ZZ 0.00100 0.00111 -0.00026 0.00073 -0.00014 172 4XY 0.00234 -0.00212 -0.00107 -0.00142 -0.00019 173 4XZ 0.00001 -0.00170 0.00018 -0.00072 0.00004 174 4YZ 0.00416 -0.00094 -0.00165 -0.00147 -0.00017 175 23 O 1S 0.00624 0.00086 -0.00295 0.00064 -0.00010 176 2S -0.01556 -0.00412 0.00682 -0.00487 0.00036 177 2PX -0.01321 -0.01159 0.01453 -0.00591 0.00056 178 2PY -0.01232 -0.00572 -0.00119 -0.00684 0.00030 179 2PZ -0.00809 -0.00320 0.01252 0.01292 -0.00016 180 3S -0.01624 -0.00137 0.00744 0.00835 -0.00029 181 3PX -0.00512 -0.01068 0.00946 -0.00211 0.00016 182 3PY -0.00935 -0.00237 -0.00059 -0.00236 0.00010 183 3PZ -0.00708 -0.00510 0.01114 0.00801 -0.00008 184 4XX -0.00094 0.00048 0.00012 -0.00005 0.00007 185 4YY -0.00032 -0.00060 -0.00002 -0.00126 0.00003 186 4ZZ 0.00114 -0.00163 -0.00058 -0.00114 0.00003 187 4XY -0.00058 0.00003 0.00044 0.00030 -0.00001 188 4XZ 0.00017 0.00072 -0.00012 0.00037 -0.00001 189 4YZ -0.00014 -0.00065 0.00020 -0.00037 0.00005 86 87 88 89 90 86 4YY 0.00181 87 4ZZ -0.00075 0.00133 88 4XY -0.00021 0.00018 0.00046 89 4XZ 0.00036 0.00008 -0.00002 0.00092 90 4YZ -0.00016 -0.00004 -0.00023 -0.00008 0.00069 91 7 H 1S -0.00546 0.00616 -0.00037 -0.00386 0.00417 92 2S -0.00524 0.00375 -0.00129 -0.00316 0.00642 93 8 H 1S -0.00254 0.00058 -0.00014 0.00004 0.00106 94 2S -0.00368 0.00157 0.00010 -0.00005 0.00041 95 9 H 1S 0.00076 -0.00025 -0.00064 0.00017 -0.00044 96 2S 0.00144 -0.00119 -0.00083 0.00007 -0.00050 97 10 H 1S -0.00102 0.00155 0.00091 0.00027 -0.00044 98 2S -0.00206 0.00276 0.00120 0.00121 -0.00017 99 11 H 1S -0.00243 -0.00324 0.00110 -0.00140 -0.00135 100 2S -0.00178 -0.00298 0.00245 0.00136 -0.00158 101 12 H 1S 0.01636 -0.00978 -0.00302 0.00197 -0.00162 102 2S 0.01553 -0.00756 -0.00224 0.00344 -0.00167 103 13 H 1S -0.00265 0.00812 0.00215 -0.00332 -0.00107 104 2S -0.00202 0.00858 0.00255 -0.00024 -0.00285 105 14 H 1S -0.00150 -0.00047 0.00086 -0.00005 -0.00052 106 2S -0.00247 -0.00054 0.00074 0.00013 -0.00055 107 15 C 1S 0.00011 -0.00011 0.00000 -0.00029 0.00002 108 2S -0.00013 0.00053 -0.00018 0.00094 -0.00002 109 2PX 0.00010 0.00044 -0.00015 0.00053 0.00008 110 2PY 0.00013 0.00007 0.00026 0.00028 0.00009 111 2PZ 0.00018 0.00006 -0.00032 0.00015 -0.00020 112 3S 0.00006 0.00076 -0.00015 0.00206 -0.00003 113 3PX 0.00016 -0.00030 0.00003 -0.00068 0.00003 114 3PY -0.00014 0.00010 0.00013 0.00026 0.00011 115 3PZ 0.00018 0.00028 -0.00055 0.00022 -0.00046 116 4XX -0.00002 -0.00005 -0.00003 -0.00014 -0.00004 117 4YY 0.00003 0.00001 0.00004 -0.00002 0.00000 118 4ZZ -0.00002 -0.00001 0.00002 0.00008 0.00003 119 4XY -0.00003 0.00004 0.00001 0.00009 0.00002 120 4XZ -0.00001 -0.00001 0.00003 -0.00003 -0.00001 121 4YZ -0.00004 0.00007 -0.00002 0.00015 0.00000 122 16 C 1S -0.00022 -0.00012 -0.00031 -0.00056 -0.00033 123 2S 0.00059 0.00050 0.00029 0.00103 0.00045 124 2PX -0.00049 0.00257 0.00132 0.00613 0.00149 125 2PY 0.00125 -0.00111 0.00091 -0.00137 0.00036 126 2PZ -0.00050 0.00274 0.00085 0.00619 0.00127 127 3S 0.00210 0.00038 0.00035 0.00259 0.00128 128 3PX -0.00043 0.00247 0.00051 0.00470 0.00047 129 3PY 0.00115 -0.00164 0.00018 -0.00164 0.00024 130 3PZ -0.00045 0.00184 0.00055 0.00423 0.00117 131 4XX -0.00005 0.00009 -0.00005 0.00016 0.00002 132 4YY 0.00000 -0.00004 0.00003 0.00004 0.00003 133 4ZZ 0.00001 -0.00006 -0.00006 -0.00026 -0.00009 134 4XY -0.00013 0.00006 0.00009 0.00027 0.00011 135 4XZ 0.00005 -0.00004 0.00009 -0.00002 0.00001 136 4YZ -0.00009 -0.00004 0.00011 0.00017 0.00011 137 17 C 1S 0.00022 -0.00070 -0.00015 -0.00132 -0.00044 138 2S -0.00159 0.00065 0.00086 0.00348 0.00104 139 2PX -0.00223 0.00164 0.00234 0.00667 0.00251 140 2PY -0.00248 0.00155 -0.00077 0.00360 -0.00026 141 2PZ -0.00100 -0.00125 0.00234 0.00311 0.00242 142 3S -0.00343 0.00109 0.00159 0.00455 0.00067 143 3PX -0.00215 0.00138 0.00112 0.00451 0.00236 144 3PY 0.00008 -0.00055 -0.00010 0.00217 0.00070 145 3PZ -0.00094 -0.00012 0.00164 0.00313 0.00089 146 4XX -0.00001 -0.00014 -0.00004 -0.00027 0.00012 147 4YY 0.00016 0.00005 -0.00003 0.00013 -0.00001 148 4ZZ -0.00003 0.00002 -0.00001 -0.00010 -0.00013 149 4XY 0.00011 -0.00015 -0.00002 -0.00019 -0.00002 150 4XZ 0.00005 -0.00019 0.00014 -0.00023 0.00005 151 4YZ 0.00018 -0.00032 -0.00002 -0.00047 -0.00005 152 18 H 1S -0.00004 0.00016 -0.00002 0.00050 0.00010 153 2S -0.00030 -0.00047 0.00059 -0.00057 0.00065 154 19 H 1S -0.00027 -0.00038 -0.00019 -0.00075 -0.00013 155 2S -0.00053 -0.00129 0.00000 -0.00164 0.00005 156 20 H 1S -0.00150 0.00222 -0.00057 0.00307 -0.00048 157 2S -0.00065 0.00258 -0.00074 0.00174 -0.00130 158 21 H 1S -0.00009 -0.00021 -0.00009 -0.00054 -0.00017 159 2S 0.00010 -0.00073 -0.00020 -0.00195 -0.00037 160 22 O 1S 0.00030 0.00012 0.00008 0.00013 0.00010 161 2S -0.00065 -0.00026 -0.00027 -0.00020 -0.00023 162 2PX -0.00093 0.00027 -0.00124 0.00076 -0.00038 163 2PY -0.00023 -0.00002 -0.00001 0.00005 -0.00036 164 2PZ 0.00011 0.00111 -0.00042 0.00138 -0.00041 165 3S -0.00068 0.00051 -0.00078 -0.00089 0.00035 166 3PX -0.00048 0.00053 -0.00107 0.00016 -0.00022 167 3PY -0.00009 -0.00021 0.00018 -0.00028 -0.00036 168 3PZ 0.00027 0.00044 -0.00050 0.00035 -0.00068 169 4XX -0.00010 -0.00002 0.00008 0.00024 0.00003 170 4YY 0.00007 -0.00002 -0.00002 0.00006 -0.00002 171 4ZZ 0.00001 -0.00001 -0.00003 -0.00008 -0.00009 172 4XY 0.00003 0.00001 0.00002 0.00001 -0.00002 173 4XZ 0.00005 -0.00006 0.00006 -0.00008 0.00001 174 4YZ 0.00005 -0.00010 0.00000 -0.00018 0.00001 175 23 O 1S -0.00008 -0.00016 0.00010 -0.00008 0.00002 176 2S 0.00012 0.00035 -0.00024 0.00030 0.00005 177 2PX 0.00023 -0.00022 -0.00114 -0.00213 -0.00071 178 2PY -0.00064 0.00060 -0.00058 0.00075 -0.00010 179 2PZ 0.00112 -0.00080 -0.00050 -0.00326 -0.00076 180 3S -0.00012 0.00069 -0.00030 0.00038 -0.00032 181 3PX 0.00019 -0.00042 -0.00084 -0.00206 -0.00070 182 3PY -0.00065 0.00074 -0.00052 0.00085 -0.00012 183 3PZ 0.00087 -0.00092 -0.00047 -0.00319 -0.00065 184 4XX 0.00000 0.00007 0.00002 0.00015 0.00003 185 4YY -0.00001 0.00003 -0.00003 0.00008 0.00002 186 4ZZ 0.00001 -0.00011 0.00002 -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 91 92 93 94 95 91 7 H 1S 0.21712 92 2S 0.17561 0.16504 93 8 H 1S -0.02198 -0.02557 0.21715 94 2S -0.02557 -0.03254 0.17563 0.16509 95 9 H 1S -0.00978 -0.01850 -0.02238 -0.02615 0.21683 96 2S -0.01988 -0.02670 -0.02759 -0.03256 0.17407 97 10 H 1S -0.00053 0.00088 0.00040 -0.00380 -0.00860 98 2S 0.00020 0.00132 0.00148 -0.00174 -0.00590 99 11 H 1S 0.00039 -0.00387 -0.00053 0.00089 -0.00584 100 2S 0.00145 -0.00188 0.00022 0.00139 -0.01302 101 12 H 1S -0.02239 -0.02616 -0.00977 -0.01848 0.00160 102 2S -0.02764 -0.03260 -0.01982 -0.02658 -0.00115 103 13 H 1S -0.00933 -0.02125 0.00336 0.00961 -0.00679 104 2S -0.02223 -0.03605 0.00733 0.01713 -0.01309 105 14 H 1S 0.00335 0.00961 -0.00934 -0.02131 -0.01356 106 2S 0.00733 0.01711 -0.02224 -0.03614 -0.01197 107 15 C 1S 0.00102 -0.00019 0.00099 -0.00019 -0.00014 108 2S -0.00232 -0.00058 -0.00225 -0.00058 -0.00010 109 2PX -0.00173 0.00019 -0.00168 0.00015 0.00132 110 2PY -0.00077 -0.00028 0.00083 0.00028 -0.00158 111 2PZ -0.00575 0.00094 -0.00564 0.00109 0.00145 112 3S -0.00613 -0.00402 -0.00595 -0.00389 0.00082 113 3PX 0.00008 0.00052 0.00007 0.00046 0.00007 114 3PY 0.00231 0.00358 -0.00220 -0.00350 0.00125 115 3PZ -0.00745 -0.00380 -0.00738 -0.00376 0.00057 116 4XX 0.00009 -0.00013 0.00008 -0.00016 -0.00035 117 4YY -0.00007 -0.00012 -0.00007 -0.00011 0.00006 118 4ZZ 0.00005 0.00023 0.00007 0.00024 0.00020 119 4XY -0.00019 0.00008 0.00019 -0.00007 0.00008 120 4XZ 0.00009 0.00016 0.00008 0.00016 -0.00021 121 4YZ -0.00029 0.00030 0.00030 -0.00029 0.00041 122 16 C 1S -0.00007 -0.00056 -0.00034 -0.00046 0.00429 123 2S -0.00095 -0.00085 0.00241 0.00254 -0.00819 124 2PX 0.00287 -0.00232 0.00702 0.01716 -0.01730 125 2PY -0.00183 -0.00245 -0.00171 -0.00233 0.01521 126 2PZ 0.00099 -0.00277 0.00626 0.01513 -0.00610 127 3S 0.00901 0.01340 -0.00456 -0.00712 -0.02701 128 3PX -0.00079 -0.00679 0.01277 0.02184 -0.01688 129 3PY 0.00448 0.00892 -0.00819 -0.01322 -0.00500 130 3PZ 0.00585 0.00527 -0.00316 0.00033 -0.00578 131 4XX -0.00005 0.00004 0.00105 0.00096 0.00012 132 4YY 0.00003 -0.00012 -0.00016 -0.00013 0.00131 133 4ZZ -0.00007 -0.00026 -0.00045 -0.00037 -0.00070 134 4XY 0.00048 0.00122 -0.00007 -0.00038 -0.00148 135 4XZ -0.00022 -0.00050 0.00031 0.00061 0.00032 136 4YZ 0.00048 0.00101 0.00024 -0.00024 -0.00176 137 17 C 1S -0.00034 -0.00045 -0.00008 -0.00058 -0.00196 138 2S 0.00241 0.00254 -0.00097 -0.00084 0.00329 139 2PX 0.00701 0.01702 0.00282 -0.00230 -0.00354 140 2PY 0.00168 0.00240 0.00184 0.00235 -0.00994 141 2PZ 0.00620 0.01492 0.00098 -0.00274 -0.00447 142 3S -0.00441 -0.00706 0.00923 0.01370 0.02143 143 3PX 0.01267 0.02159 -0.00085 -0.00678 -0.00212 144 3PY 0.00820 0.01323 -0.00476 -0.00929 -0.01027 145 3PZ -0.00313 0.00031 0.00587 0.00529 -0.00363 146 4XX 0.00106 0.00096 -0.00005 0.00003 -0.00033 147 4YY -0.00015 -0.00013 0.00003 -0.00010 0.00014 148 4ZZ -0.00045 -0.00034 -0.00009 -0.00029 -0.00012 149 4XY 0.00007 0.00038 -0.00048 -0.00122 0.00114 150 4XZ 0.00031 0.00060 -0.00023 -0.00052 0.00043 151 4YZ -0.00023 0.00024 -0.00049 -0.00103 0.00068 152 18 H 1S -0.00143 0.00239 -0.00139 0.00247 0.00081 153 2S 0.00808 0.00924 0.00801 0.00926 -0.00034 154 19 H 1S 0.00150 0.00330 -0.00180 -0.00458 -0.00932 155 2S 0.00505 0.00945 -0.00936 -0.01532 -0.00448 156 20 H 1S -0.00178 -0.00444 0.00154 0.00334 -0.00238 157 2S -0.00933 -0.01514 0.00522 0.00964 -0.00524 158 21 H 1S 0.00053 -0.00089 0.00049 -0.00096 -0.00139 159 2S 0.00006 -0.00117 -0.00004 -0.00134 -0.00151 160 22 O 1S 0.00087 -0.00003 -0.00026 -0.00067 0.00046 161 2S -0.00330 -0.00201 0.00090 0.00251 -0.00128 162 2PX -0.00780 -0.00176 0.00079 -0.00132 -0.00103 163 2PY -0.00283 0.00397 0.00020 -0.00252 0.00443 164 2PZ -0.01337 0.00102 0.00067 -0.00852 0.00578 165 3S 0.00318 0.00811 -0.00131 -0.00214 -0.00308 166 3PX -0.00370 0.00102 -0.00074 -0.00345 -0.00044 167 3PY -0.00314 0.00078 0.00032 -0.00128 0.00450 168 3PZ -0.01098 -0.00251 0.00127 -0.00462 0.00475 169 4XX -0.00015 0.00013 0.00001 -0.00012 -0.00016 170 4YY -0.00042 -0.00093 0.00007 0.00029 -0.00003 171 4ZZ -0.00026 -0.00064 -0.00002 0.00038 0.00003 172 4XY 0.00007 -0.00018 0.00013 0.00023 -0.00014 173 4XZ 0.00034 0.00040 -0.00003 -0.00027 0.00005 174 4YZ 0.00065 -0.00004 -0.00012 0.00008 0.00011 175 23 O 1S -0.00027 -0.00065 0.00088 -0.00004 0.00130 176 2S 0.00088 0.00245 -0.00331 -0.00197 -0.00260 177 2PX 0.00078 -0.00124 -0.00787 -0.00204 -0.00727 178 2PY -0.00020 0.00278 0.00302 -0.00409 0.00397 179 2PZ 0.00062 -0.00848 -0.01338 0.00061 -0.00361 180 3S -0.00118 -0.00207 0.00309 0.00810 -0.00542 181 3PX -0.00072 -0.00336 -0.00380 0.00073 -0.00521 182 3PY -0.00030 0.00146 0.00331 -0.00079 0.00260 183 3PZ 0.00124 -0.00458 -0.01098 -0.00280 -0.00052 184 4XX 0.00001 -0.00013 -0.00015 0.00013 -0.00064 185 4YY 0.00005 0.00029 -0.00039 -0.00092 0.00089 186 4ZZ -0.00002 0.00036 -0.00027 -0.00064 0.00016 187 4XY -0.00012 -0.00022 -0.00007 0.00017 -0.00042 188 4XZ -0.00003 -0.00027 0.00035 0.00040 0.00028 189 4YZ 0.00012 -0.00009 -0.00066 0.00003 -0.00064 96 97 98 99 100 96 2S 0.16286 97 10 H 1S -0.00407 0.21404 98 2S -0.00334 0.17434 0.16516 99 11 H 1S -0.01360 -0.03186 -0.03446 0.21403 100 2S -0.01913 -0.03440 -0.03167 0.17421 0.16489 101 12 H 1S -0.00116 -0.00582 -0.01301 -0.00868 -0.00603 102 2S -0.00404 -0.01348 -0.01895 -0.00422 -0.00352 103 13 H 1S -0.01828 0.01661 0.02939 -0.02494 -0.05063 104 2S -0.02658 0.03379 0.04589 -0.05577 -0.06345 105 14 H 1S -0.00874 -0.02496 -0.05073 0.01661 0.02934 106 2S -0.00372 -0.05584 -0.06366 0.03379 0.04578 107 15 C 1S 0.00076 -0.00029 -0.00115 -0.00028 -0.00112 108 2S -0.00318 0.00094 0.00351 0.00091 0.00344 109 2PX -0.00409 0.00231 0.00896 0.00225 0.00887 110 2PY 0.00535 -0.00382 -0.00548 0.00384 0.00550 111 2PZ 0.00561 -0.00265 -0.00063 -0.00261 -0.00051 112 3S -0.00257 0.00202 0.00798 0.00191 0.00780 113 3PX -0.00192 0.00089 -0.00111 0.00090 -0.00113 114 3PY 0.00281 -0.00433 -0.00622 0.00437 0.00627 115 3PZ 0.00357 -0.00505 -0.00918 -0.00500 -0.00909 116 4XX -0.00024 -0.00067 -0.00262 -0.00066 -0.00262 117 4YY 0.00033 0.00024 0.00036 0.00024 0.00037 118 4ZZ -0.00004 0.00053 0.00217 0.00052 0.00215 119 4XY 0.00002 0.00054 0.00101 -0.00054 -0.00102 120 4XZ 0.00012 0.00011 -0.00015 0.00012 -0.00015 121 4YZ -0.00068 0.00045 0.00076 -0.00045 -0.00078 122 16 C 1S 0.00412 -0.00612 -0.00787 -0.00013 -0.00080 123 2S -0.00673 0.01184 0.01621 -0.00029 0.00055 124 2PX -0.02562 0.02821 0.06429 0.00836 0.02970 125 2PY 0.02125 -0.00978 -0.01846 -0.00110 -0.00684 126 2PZ -0.01651 0.01819 0.04140 0.00528 0.02615 127 3S -0.03204 0.02749 0.04232 0.00221 0.00795 128 3PX -0.02170 0.01511 0.03618 0.00506 0.02080 129 3PY -0.00336 -0.01825 -0.02717 0.00633 0.00271 130 3PZ -0.01277 0.01860 0.03758 0.00546 0.01888 131 4XX -0.00135 -0.00122 -0.00008 -0.00021 0.00080 132 4YY 0.00215 0.00003 0.00001 0.00036 0.00021 133 4ZZ -0.00054 -0.00007 -0.00138 -0.00035 -0.00160 134 4XY -0.00011 -0.00008 0.00041 0.00126 0.00296 135 4XZ -0.00065 0.00087 0.00210 -0.00028 -0.00031 136 4YZ -0.00139 0.00093 0.00231 0.00129 0.00263 137 17 C 1S -0.00349 -0.00009 -0.00079 -0.00613 -0.00785 138 2S 0.00601 -0.00036 0.00050 0.01186 0.01617 139 2PX 0.00185 0.00824 0.02933 0.02815 0.06407 140 2PY -0.01995 0.00110 0.00683 0.00968 0.01818 141 2PZ 0.00404 0.00523 0.02605 0.01838 0.04163 142 3S 0.02988 0.00208 0.00770 0.02762 0.04230 143 3PX 0.00239 0.00511 0.02073 0.01486 0.03572 144 3PY -0.01327 -0.00655 -0.00301 0.01802 0.02676 145 3PZ 0.00112 0.00531 0.01863 0.01892 0.03786 146 4XX 0.00014 -0.00018 0.00085 -0.00123 -0.00008 147 4YY -0.00009 0.00037 0.00023 0.00006 0.00006 148 4ZZ -0.00052 -0.00039 -0.00166 -0.00008 -0.00142 149 4XY 0.00156 -0.00127 -0.00297 0.00005 -0.00046 150 4XZ 0.00126 -0.00031 -0.00037 0.00089 0.00213 151 4YZ 0.00138 -0.00127 -0.00261 -0.00093 -0.00228 152 18 H 1S 0.00078 0.00149 0.00857 0.00148 0.00858 153 2S -0.00113 0.00593 0.01622 0.00597 0.01632 154 19 H 1S -0.00669 0.00361 0.00391 0.00313 0.00127 155 2S 0.00120 -0.01021 -0.01617 0.00998 0.00787 156 20 H 1S -0.01013 0.00310 0.00133 0.00360 0.00384 157 2S -0.01576 0.01006 0.00810 -0.01013 -0.01607 158 21 H 1S 0.00023 -0.00305 -0.01172 -0.00305 -0.01175 159 2S 0.00137 -0.00593 -0.02228 -0.00587 -0.02223 160 22 O 1S 0.00102 -0.00070 -0.00166 0.00255 0.00394 161 2S -0.00280 0.00233 0.00521 -0.00479 -0.00786 162 2PX -0.00990 -0.00220 -0.01331 -0.02003 -0.04917 163 2PY 0.00035 -0.00018 -0.00374 0.00003 0.00050 164 2PZ 0.00061 -0.00383 -0.02085 -0.01185 -0.03490 165 3S -0.00374 0.00331 0.00685 -0.01950 -0.02603 166 3PX -0.00745 -0.00172 -0.01085 -0.01848 -0.04112 167 3PY 0.00147 0.00067 -0.00233 0.00141 0.00149 168 3PZ -0.00008 -0.00396 -0.01926 -0.00927 -0.03021 169 4XX 0.00003 0.00008 0.00023 0.00129 0.00175 170 4YY -0.00004 0.00015 0.00047 0.00020 0.00040 171 4ZZ -0.00015 0.00022 0.00010 0.00007 -0.00001 172 4XY -0.00005 0.00010 0.00051 0.00075 0.00194 173 4XZ 0.00016 -0.00006 -0.00019 0.00047 0.00064 174 4YZ 0.00043 -0.00021 -0.00010 0.00005 0.00038 175 23 O 1S -0.00404 0.00256 0.00399 -0.00068 -0.00165 176 2S 0.00875 -0.00483 -0.00798 0.00231 0.00519 177 2PX 0.00380 -0.01999 -0.04912 -0.00239 -0.01383 178 2PY -0.01742 0.00004 -0.00025 0.00015 0.00372 179 2PZ 0.00709 -0.01190 -0.03498 -0.00386 -0.02093 180 3S 0.01378 -0.01949 -0.02618 0.00315 0.00667 181 3PX 0.00354 -0.01841 -0.04107 -0.00190 -0.01129 182 3PY -0.01121 -0.00138 -0.00129 -0.00067 0.00236 183 3PZ 0.00889 -0.00935 -0.03032 -0.00397 -0.01932 184 4XX -0.00079 0.00130 0.00179 0.00009 0.00025 185 4YY -0.00054 0.00019 0.00039 0.00014 0.00045 186 4ZZ 0.00019 0.00006 -0.00004 0.00024 0.00011 187 4XY -0.00006 -0.00075 -0.00194 -0.00010 -0.00053 188 4XZ -0.00009 0.00046 0.00062 -0.00006 -0.00019 189 4YZ -0.00021 -0.00005 -0.00038 0.00021 0.00010 101 102 103 104 105 101 12 H 1S 0.21683 102 2S 0.17403 0.16294 103 13 H 1S -0.01350 -0.00865 0.21598 104 2S -0.01189 -0.00357 0.18013 0.17437 105 14 H 1S -0.00681 -0.01837 -0.02874 -0.03383 0.21599 106 2S -0.01313 -0.02674 -0.03383 -0.04067 0.18015 107 15 C 1S -0.00014 0.00077 0.00028 -0.00052 0.00029 108 2S -0.00012 -0.00326 -0.00076 0.00192 -0.00078 109 2PX 0.00129 -0.00420 -0.00186 0.00091 -0.00189 110 2PY 0.00155 -0.00553 -0.00315 -0.00075 0.00311 111 2PZ 0.00151 0.00565 0.00248 -0.00034 0.00251 112 3S 0.00076 -0.00268 -0.00152 0.00260 -0.00163 113 3PX 0.00007 -0.00201 -0.00218 -0.00174 -0.00219 114 3PY -0.00129 -0.00291 -0.00342 -0.00296 0.00337 115 3PZ 0.00054 0.00358 0.00358 0.00511 0.00363 116 4XX -0.00036 -0.00024 0.00044 0.00058 0.00044 117 4YY 0.00007 0.00032 -0.00029 -0.00005 -0.00028 118 4ZZ 0.00019 -0.00003 -0.00011 -0.00068 -0.00012 119 4XY -0.00010 -0.00003 0.00047 0.00115 -0.00046 120 4XZ -0.00021 0.00012 -0.00008 -0.00015 -0.00008 121 4YZ -0.00042 0.00070 0.00027 0.00101 -0.00027 122 16 C 1S -0.00194 -0.00350 -0.00106 -0.00271 0.00520 123 2S 0.00333 0.00618 0.00115 0.00451 -0.00982 124 2PX -0.00388 0.00156 0.00092 0.01131 -0.02028 125 2PY 0.01007 0.02035 -0.00089 -0.00425 0.00771 126 2PZ -0.00456 0.00436 0.00299 0.01175 -0.00739 127 3S 0.02148 0.03023 0.00748 0.01096 -0.02945 128 3PX -0.00242 0.00223 0.00209 0.01218 -0.00912 129 3PY 0.01037 0.01344 -0.00590 -0.01204 0.01681 130 3PZ -0.00375 0.00122 0.00263 0.00773 -0.00689 131 4XX -0.00031 0.00016 0.00034 0.00063 0.00058 132 4YY 0.00016 -0.00005 -0.00047 -0.00063 -0.00018 133 4ZZ -0.00013 -0.00056 -0.00001 -0.00017 0.00011 134 4XY -0.00117 -0.00161 -0.00086 -0.00109 0.00048 135 4XZ 0.00042 0.00125 0.00022 0.00047 -0.00125 136 4YZ -0.00069 -0.00139 -0.00061 -0.00104 -0.00052 137 17 C 1S 0.00431 0.00415 0.00519 0.00186 -0.00108 138 2S -0.00833 -0.00685 -0.00982 -0.00394 0.00118 139 2PX -0.01722 -0.02554 -0.02021 -0.01739 0.00095 140 2PY -0.01544 -0.02171 -0.00772 0.00110 0.00083 141 2PZ -0.00623 -0.01683 -0.00751 -0.02122 0.00295 142 3S -0.02703 -0.03214 -0.02932 -0.02127 0.00769 143 3PX -0.01705 -0.02182 -0.00882 -0.00943 0.00203 144 3PY 0.00510 0.00346 -0.01681 -0.01674 0.00581 145 3PZ -0.00570 -0.01275 -0.00719 -0.01068 0.00269 146 4XX 0.00012 -0.00138 0.00059 -0.00139 0.00032 147 4YY 0.00129 0.00215 -0.00019 0.00039 -0.00047 148 4ZZ -0.00067 -0.00052 0.00012 0.00084 0.00000 149 4XY 0.00153 0.00014 -0.00045 -0.00062 0.00087 150 4XZ 0.00037 -0.00064 -0.00128 -0.00250 0.00025 151 4YZ 0.00185 0.00149 0.00050 -0.00087 0.00060 152 18 H 1S 0.00083 0.00078 -0.00007 -0.00251 -0.00009 153 2S -0.00028 -0.00111 -0.00321 -0.01027 -0.00319 154 19 H 1S -0.00235 -0.01031 -0.00251 -0.00399 -0.00255 155 2S -0.00526 -0.01604 -0.00955 -0.01674 0.01663 156 20 H 1S -0.00957 -0.00695 -0.00256 0.01275 -0.00247 157 2S -0.00485 0.00087 0.01656 0.03219 -0.00954 158 21 H 1S -0.00141 0.00026 0.00162 0.00190 0.00163 159 2S -0.00154 0.00138 0.00239 0.00200 0.00245 160 22 O 1S 0.00131 -0.00410 -0.00228 -0.00125 0.00071 161 2S -0.00262 0.00884 0.00401 0.00204 -0.00153 162 2PX -0.00749 0.00360 0.01456 0.02567 -0.00106 163 2PY -0.00391 0.01781 -0.00145 -0.00387 0.00111 164 2PZ -0.00379 0.00769 0.00406 0.02538 -0.00050 165 3S -0.00553 0.01399 0.01807 0.01292 -0.00504 166 3PX -0.00544 0.00337 0.01393 0.02267 -0.00234 167 3PY -0.00262 0.01136 -0.00217 -0.00392 0.00028 168 3PZ -0.00060 0.00934 0.00252 0.01804 0.00015 169 4XX -0.00065 -0.00080 -0.00112 -0.00085 0.00028 170 4YY 0.00089 -0.00056 -0.00049 -0.00001 0.00009 171 4ZZ 0.00018 0.00019 -0.00044 -0.00023 0.00001 172 4XY 0.00041 0.00006 -0.00065 -0.00086 -0.00003 173 4XZ 0.00029 -0.00009 -0.00031 -0.00059 0.00007 174 4YZ 0.00066 0.00019 0.00004 -0.00095 0.00011 175 23 O 1S 0.00045 0.00096 0.00070 0.00082 -0.00229 176 2S -0.00130 -0.00272 -0.00152 -0.00199 0.00404 177 2PX -0.00090 -0.01002 -0.00099 -0.00581 0.01452 178 2PY -0.00451 -0.00051 -0.00107 0.00187 0.00147 179 2PZ 0.00587 0.00060 -0.00057 -0.00596 0.00413 180 3S -0.00306 -0.00352 -0.00499 -0.00384 0.01801 181 3PX -0.00030 -0.00751 -0.00228 -0.00640 0.01385 182 3PY -0.00455 -0.00155 -0.00024 0.00273 0.00221 183 3PZ 0.00484 -0.00008 0.00010 -0.00533 0.00262 184 4XX -0.00017 0.00002 0.00028 0.00054 -0.00112 185 4YY -0.00003 -0.00005 0.00010 0.00020 -0.00048 186 4ZZ 0.00002 -0.00018 0.00000 -0.00051 -0.00043 187 4XY 0.00015 0.00005 0.00003 -0.00014 0.00065 188 4XZ 0.00006 0.00016 0.00007 0.00013 -0.00030 189 4YZ -0.00011 -0.00043 -0.00011 -0.00021 -0.00004 106 107 108 109 110 106 2S 0.17439 107 15 C 1S -0.00050 2.05021 108 2S 0.00186 -0.06650 0.34658 109 2PX 0.00082 0.01599 -0.02902 0.41696 110 2PY 0.00077 0.00018 -0.00033 0.00021 0.28598 111 2PZ -0.00031 -0.01530 0.02778 0.04796 -0.00080 112 3S 0.00240 -0.15415 0.26707 -0.04426 -0.00059 113 3PX -0.00173 0.01005 -0.02356 0.14635 0.00026 114 3PY 0.00290 0.00013 -0.00028 0.00025 0.07625 115 3PZ 0.00517 -0.01138 0.02335 0.00589 -0.00044 116 4XX 0.00061 -0.01770 0.00018 -0.02090 -0.00016 117 4YY -0.00004 -0.01281 -0.01105 0.01645 0.00057 118 4ZZ -0.00071 -0.01803 0.00075 0.00759 -0.00038 119 4XY -0.00114 -0.00001 0.00003 -0.00016 0.02090 120 4XZ -0.00014 -0.00147 0.00319 -0.01571 0.00010 121 4YZ -0.00101 0.00004 -0.00008 0.00009 -0.01868 122 16 C 1S 0.00184 -0.00282 0.00550 0.01113 -0.00116 123 2S -0.00394 0.00526 -0.01479 -0.02840 0.00274 124 2PX -0.01744 -0.00901 0.02223 0.02529 -0.03944 125 2PY -0.00086 0.00937 -0.02960 -0.01659 -0.01943 126 2PZ -0.02121 0.00262 -0.00605 -0.02150 0.03349 127 3S -0.02155 0.00623 -0.00963 -0.04340 -0.02037 128 3PX -0.00979 -0.00602 0.01115 0.01707 -0.03365 129 3PY 0.01676 0.00624 -0.01373 0.00136 -0.03104 130 3PZ -0.01050 0.00029 0.00406 -0.00917 0.02199 131 4XX -0.00138 -0.00033 0.00100 0.00405 0.00029 132 4YY 0.00037 0.00085 -0.00216 -0.00344 0.00273 133 4ZZ 0.00087 -0.00096 0.00202 0.00313 -0.00354 134 4XY 0.00065 0.00154 -0.00356 -0.00456 0.00881 135 4XZ -0.00248 0.00004 -0.00080 -0.00318 0.00029 136 4YZ 0.00084 -0.00154 0.00360 0.00425 -0.00638 137 17 C 1S -0.00270 -0.00282 0.00549 0.01111 0.00138 138 2S 0.00448 0.00525 -0.01480 -0.02837 -0.00329 139 2PX 0.01124 -0.00891 0.02195 0.02482 0.04011 140 2PY 0.00411 -0.00948 0.02987 0.01726 -0.01821 141 2PZ 0.01177 0.00250 -0.00565 -0.02096 -0.03407 142 3S 0.01116 0.00631 -0.00958 -0.04360 0.01941 143 3PX 0.01199 -0.00598 0.01106 0.01685 0.03430 144 3PY 0.01192 -0.00632 0.01376 -0.00081 -0.03051 145 3PZ 0.00786 0.00024 0.00423 -0.00906 -0.02252 146 4XX 0.00061 -0.00031 0.00094 0.00399 -0.00036 147 4YY -0.00064 0.00078 -0.00201 -0.00325 -0.00251 148 4ZZ -0.00014 -0.00092 0.00193 0.00300 0.00346 149 4XY 0.00109 -0.00155 0.00360 0.00460 0.00895 150 4XZ 0.00050 0.00000 -0.00071 -0.00307 -0.00017 151 4YZ 0.00103 0.00157 -0.00368 -0.00433 -0.00656 152 18 H 1S -0.00252 -0.06160 0.12819 0.05961 -0.00170 153 2S -0.01022 -0.01170 0.03535 0.06133 -0.00133 154 19 H 1S 0.01270 -0.00725 0.01953 0.02062 -0.02870 155 2S 0.03219 -0.00755 0.02115 0.03105 -0.03003 156 20 H 1S -0.00402 -0.00725 0.01954 0.02037 0.02915 157 2S -0.01676 -0.00755 0.02116 0.03075 0.03078 158 21 H 1S 0.00195 -0.06069 0.12625 -0.26420 -0.00050 159 2S 0.00216 -0.01203 0.03472 -0.21414 -0.00027 160 22 O 1S 0.00080 0.00260 -0.00060 -0.01550 -0.02603 161 2S -0.00195 -0.00449 -0.00094 0.03755 0.06199 162 2PX -0.00587 0.02490 -0.05018 -0.06200 -0.13111 163 2PY -0.00170 0.05699 -0.12467 -0.14992 -0.22022 164 2PZ -0.00600 -0.02108 0.04281 0.04941 0.12763 165 3S -0.00382 0.02249 -0.05389 0.02833 0.03433 166 3PX -0.00645 0.00717 -0.01627 -0.04003 -0.05555 167 3PY -0.00259 0.03387 -0.07389 -0.08958 -0.13700 168 3PZ -0.00536 -0.00548 0.01209 0.01254 0.06163 169 4XX 0.00054 0.00003 -0.00065 -0.00968 -0.00199 170 4YY 0.00019 -0.00699 0.01283 0.01163 0.01053 171 4ZZ -0.00049 0.00034 -0.00088 -0.00025 -0.00138 172 4XY 0.00014 -0.00321 0.00603 -0.00268 0.00316 173 4XZ 0.00013 0.00128 -0.00178 0.00211 -0.00106 174 4YZ 0.00022 0.00334 -0.00625 -0.00468 -0.00471 175 23 O 1S -0.00128 0.00259 -0.00060 -0.01572 0.02569 176 2S 0.00213 -0.00449 -0.00094 0.03807 -0.06117 177 2PX 0.02572 0.02540 -0.05128 -0.06446 0.13173 178 2PY 0.00363 -0.05646 0.12360 0.15053 -0.21399 179 2PZ 0.02555 -0.02189 0.04457 0.05269 -0.12948 180 3S 0.01298 0.02253 -0.05389 0.02855 -0.03373 181 3PX 0.02267 0.00748 -0.01692 -0.04131 0.05618 182 3PY 0.00379 -0.03372 0.07356 0.09019 -0.13367 183 3PZ 0.01822 -0.00596 0.01313 0.01438 -0.06279 184 4XX -0.00085 -0.00002 -0.00056 -0.00973 0.00186 185 4YY -0.00002 -0.00686 0.01258 0.01164 -0.01011 186 4ZZ -0.00019 0.00026 -0.00073 -0.00015 0.00115 187 4XY 0.00086 0.00326 -0.00614 0.00240 0.00324 188 4XZ -0.00059 0.00136 -0.00193 0.00209 0.00121 189 4YZ 0.00095 -0.00344 0.00646 0.00494 -0.00488 111 112 113 114 115 111 2PZ 0.42769 112 3S 0.05016 0.24031 113 3PX 0.00505 -0.02179 0.06003 114 3PY -0.00046 -0.00027 0.00012 0.02913 115 3PZ 0.14537 0.02089 0.00074 -0.00023 0.06321 116 4XX -0.01232 0.00162 -0.00490 -0.00005 -0.00072 117 4YY -0.01501 -0.01313 0.00605 0.00013 -0.00468 118 4ZZ 0.02423 0.00425 -0.00009 -0.00007 0.00435 119 4XY 0.00010 0.00004 -0.00004 0.00428 0.00002 120 4XZ 0.00949 0.00480 -0.00507 0.00000 0.00388 121 4YZ -0.00042 -0.00012 0.00004 -0.00329 -0.00008 122 16 C 1S -0.00867 0.00884 0.00866 -0.00091 -0.00692 123 2S 0.02070 -0.00963 -0.01521 0.00306 0.01419 124 2PX -0.02617 0.04319 0.00594 -0.03806 -0.02017 125 2PY 0.01750 -0.04864 -0.01416 -0.00072 0.01617 126 2PZ 0.00618 -0.00168 -0.02079 0.02619 0.00133 127 3S 0.03759 0.00697 -0.02274 -0.00821 0.01086 128 3PX -0.01952 0.01820 -0.00020 -0.01584 -0.01047 129 3PY -0.00211 -0.02199 0.00122 -0.00256 0.00426 130 3PZ -0.00054 0.01477 -0.01035 0.00623 -0.00558 131 4XX -0.00237 -0.00028 -0.00032 0.00232 -0.00323 132 4YY 0.00286 -0.00159 -0.00137 -0.00086 0.00142 133 4ZZ -0.00330 0.00128 0.00320 -0.00141 0.00065 134 4XY 0.00488 -0.00313 -0.00278 0.00422 0.00136 135 4XZ 0.00285 0.00078 -0.00130 -0.00161 -0.00078 136 4YZ -0.00287 0.00474 0.00122 -0.00314 -0.00210 137 17 C 1S -0.00865 0.00885 0.00866 0.00108 -0.00691 138 2S 0.02065 -0.00967 -0.01518 -0.00340 0.01410 139 2PX -0.02548 0.04265 0.00555 0.03836 -0.01956 140 2PY -0.01808 0.04903 0.01450 0.00035 -0.01635 141 2PZ 0.00539 -0.00110 -0.02025 -0.02640 0.00066 142 3S 0.03785 0.00701 -0.02276 0.00785 0.01121 143 3PX -0.01916 0.01796 -0.00024 0.01598 -0.01025 144 3PY 0.00145 0.02188 -0.00101 -0.00229 -0.00442 145 3PZ -0.00088 0.01501 -0.01022 -0.00629 -0.00564 146 4XX -0.00230 -0.00033 -0.00033 -0.00234 -0.00325 147 4YY 0.00268 -0.00143 -0.00131 0.00097 0.00137 148 4ZZ -0.00317 0.00116 0.00315 0.00135 0.00072 149 4XY -0.00484 0.00312 0.00277 0.00421 -0.00133 150 4XZ 0.00275 0.00086 -0.00126 0.00170 -0.00080 151 4YZ 0.00290 -0.00479 -0.00128 -0.00317 0.00206 152 18 H 1S 0.27126 0.11839 0.00354 -0.00059 0.08510 153 2S 0.21934 0.03996 0.00220 -0.00035 0.05045 154 19 H 1S -0.01865 0.02901 0.01501 -0.02213 -0.00709 155 2S -0.03230 0.02533 0.02135 -0.02016 -0.00913 156 20 H 1S -0.01821 0.02903 0.01476 0.02235 -0.00674 157 2S -0.03182 0.02541 0.02106 0.02047 -0.00877 158 21 H 1S -0.08907 0.10673 -0.08862 -0.00030 -0.01066 159 2S -0.08817 0.02603 -0.06006 -0.00022 -0.00368 160 22 O 1S 0.01311 0.02987 0.00338 -0.00242 -0.00291 161 2S -0.03178 -0.07535 -0.00783 0.00215 0.00627 162 2PX 0.05177 -0.03305 0.00149 -0.05588 0.05584 163 2PY 0.13474 -0.09798 -0.05496 -0.02523 0.05075 164 2PZ -0.05207 0.01548 0.05081 0.05985 0.03392 165 3S -0.02224 -0.13601 -0.01402 -0.00522 0.01636 166 3PX 0.01384 -0.00995 0.00410 -0.02612 0.03268 167 3PY 0.08052 -0.05876 -0.03231 -0.01296 0.02962 168 3PZ -0.04132 -0.00559 0.02957 0.03175 0.02390 169 4XX -0.00012 0.00103 -0.00289 -0.00034 0.00068 170 4YY -0.01033 0.01023 0.00400 0.00136 -0.00387 171 4ZZ 0.00828 0.00089 -0.00012 0.00013 0.00163 172 4XY -0.00376 0.00466 -0.00185 0.00213 -0.00264 173 4XZ -0.00287 -0.00066 0.00156 0.00030 -0.00126 174 4YZ -0.00270 -0.00451 -0.00256 -0.00237 -0.00288 175 23 O 1S 0.01347 0.02989 0.00336 0.00249 -0.00289 176 2S -0.03265 -0.07540 -0.00783 -0.00229 0.00626 177 2PX 0.05482 -0.03396 0.00067 0.05531 0.05712 178 2PY -0.13663 0.09751 0.05445 -0.02270 -0.05116 179 2PZ -0.05590 0.01688 0.05230 -0.06023 0.03235 180 3S -0.02270 -0.13607 -0.01408 0.00488 0.01656 181 3PX 0.01531 -0.01049 0.00373 0.02579 0.03335 182 3PY -0.08174 0.05878 0.03202 -0.01159 -0.02988 183 3PZ -0.04341 -0.00476 0.03046 -0.03200 0.02304 184 4XX -0.00015 0.00111 -0.00292 0.00027 0.00065 185 4YY -0.01048 0.01005 0.00398 -0.00118 -0.00392 186 4ZZ 0.00836 0.00099 -0.00006 -0.00021 0.00170 187 4XY 0.00395 -0.00474 0.00174 0.00213 0.00274 188 4XZ -0.00282 -0.00077 0.00156 -0.00021 -0.00125 189 4YZ 0.00230 0.00466 0.00267 -0.00241 0.00274 116 117 118 119 120 116 4XX 0.00299 117 4YY -0.00102 0.00329 118 4ZZ -0.00155 -0.00131 0.00319 119 4XY 0.00000 0.00001 -0.00001 0.00242 120 4XZ 0.00042 -0.00071 -0.00007 0.00002 0.00118 121 4YZ 0.00001 0.00000 -0.00001 -0.00092 -0.00002 122 16 C 1S -0.00147 0.00206 -0.00084 0.00085 -0.00003 123 2S 0.00364 -0.00458 0.00141 -0.00200 -0.00022 124 2PX -0.00766 0.00901 -0.00422 0.00055 0.00320 125 2PY -0.00175 0.00483 -0.00201 -0.00085 -0.00003 126 2PZ 0.00548 -0.00679 0.00295 -0.00335 -0.00232 127 3S 0.00047 -0.00440 0.00311 -0.00066 0.00215 128 3PX -0.00298 0.00379 -0.00159 -0.00354 0.00019 129 3PY 0.00015 0.00207 -0.00163 -0.00234 -0.00040 130 3PZ 0.00129 -0.00340 0.00203 0.00085 -0.00061 131 4XX -0.00062 -0.00022 0.00103 0.00008 -0.00056 132 4YY -0.00007 0.00015 -0.00012 0.00051 0.00030 133 4ZZ 0.00055 0.00041 -0.00100 -0.00057 0.00008 134 4XY -0.00016 -0.00004 0.00034 0.00034 0.00025 135 4XZ -0.00066 0.00018 0.00032 0.00065 0.00041 136 4YZ -0.00029 -0.00008 0.00020 0.00004 -0.00020 137 17 C 1S -0.00146 0.00204 -0.00084 -0.00088 -0.00005 138 2S 0.00360 -0.00455 0.00143 0.00210 -0.00019 139 2PX -0.00766 0.00897 -0.00416 -0.00076 0.00316 140 2PY 0.00163 -0.00473 0.00199 -0.00085 0.00006 141 2PZ 0.00546 -0.00685 0.00302 0.00349 -0.00228 142 3S 0.00052 -0.00437 0.00303 0.00069 0.00218 143 3PX -0.00302 0.00385 -0.00160 0.00349 0.00023 144 3PY -0.00017 -0.00209 0.00167 -0.00229 0.00035 145 3PZ 0.00134 -0.00350 0.00208 -0.00083 -0.00063 146 4XX -0.00062 -0.00020 0.00101 -0.00009 -0.00055 147 4YY -0.00007 0.00013 -0.00010 -0.00051 0.00028 148 4ZZ 0.00054 0.00041 -0.00100 0.00057 0.00009 149 4XY 0.00016 0.00005 -0.00033 0.00036 -0.00026 150 4XZ -0.00065 0.00017 0.00031 -0.00066 0.00040 151 4YZ 0.00027 0.00007 -0.00017 0.00002 0.00020 152 18 H 1S -0.01155 -0.01250 0.02004 -0.00003 0.00431 153 2S -0.01449 -0.00842 0.02139 -0.00005 0.00188 154 19 H 1S -0.00053 0.00078 -0.00172 -0.00016 0.00058 155 2S 0.00073 0.00139 -0.00322 -0.00038 -0.00038 156 20 H 1S -0.00054 0.00077 -0.00171 0.00014 0.00057 157 2S 0.00072 0.00138 -0.00322 0.00038 -0.00039 158 21 H 1S 0.01860 -0.01175 -0.01065 0.00009 0.00889 159 2S 0.01956 -0.00669 -0.01427 0.00008 0.00712 160 22 O 1S 0.00223 -0.00596 0.00220 -0.00390 0.00154 161 2S -0.00457 0.01439 -0.00426 0.00936 -0.00391 162 2PX 0.02191 -0.01422 -0.00599 0.00513 0.00132 163 2PY -0.00188 0.00263 0.00022 -0.02007 0.01219 164 2PZ 0.00929 0.01458 -0.02534 0.01717 0.00339 165 3S -0.00764 0.02262 -0.00791 0.00801 -0.00216 166 3PX 0.01487 -0.00782 -0.00644 0.00595 0.00103 167 3PY -0.00150 0.00204 0.00001 -0.01293 0.00749 168 3PZ 0.00866 0.00911 -0.01824 0.01064 0.00263 169 4XX 0.00087 -0.00061 -0.00033 0.00007 0.00042 170 4YY 0.00007 -0.00024 0.00003 0.00086 -0.00093 171 4ZZ -0.00045 -0.00043 0.00077 -0.00036 0.00026 172 4XY -0.00073 0.00053 0.00002 -0.00042 0.00023 173 4XZ -0.00001 0.00028 -0.00031 -0.00016 -0.00003 174 4YZ -0.00003 -0.00053 0.00072 -0.00062 -0.00023 175 23 O 1S 0.00217 -0.00580 0.00210 0.00396 0.00163 176 2S -0.00443 0.01401 -0.00402 -0.00949 -0.00413 177 2PX 0.02197 -0.01384 -0.00641 -0.00461 0.00150 178 2PY 0.00224 -0.00374 0.00058 -0.01964 -0.01268 179 2PZ 0.00959 0.01453 -0.02559 -0.01755 0.00305 180 3S -0.00749 0.02229 -0.00773 -0.00827 -0.00234 181 3PX 0.01496 -0.00762 -0.00671 -0.00562 0.00111 182 3PY 0.00171 -0.00273 0.00050 -0.01268 -0.00781 183 3PZ 0.00885 0.00913 -0.01845 -0.01086 0.00245 184 4XX 0.00086 -0.00059 -0.00034 -0.00006 0.00042 185 4YY 0.00010 -0.00030 0.00007 -0.00084 -0.00095 186 4ZZ -0.00045 -0.00041 0.00075 0.00034 0.00027 187 4XY 0.00074 -0.00053 -0.00003 -0.00039 -0.00022 188 4XZ 0.00000 0.00027 -0.00031 0.00016 -0.00003 189 4YZ 0.00005 0.00053 -0.00074 -0.00065 0.00020 121 122 123 124 125 121 4YZ 0.00243 122 16 C 1S -0.00002 2.05270 123 2S -0.00009 -0.06340 0.33384 124 2PX -0.00297 -0.01214 0.01782 0.34234 125 2PY 0.00228 -0.00431 0.01194 -0.03690 0.42455 126 2PZ -0.00181 0.01391 -0.02524 0.02032 0.02841 127 3S 0.00088 -0.17611 0.27570 0.09059 -0.00973 128 3PX -0.00044 -0.02094 0.04129 0.16219 -0.03208 129 3PY 0.00279 -0.00754 0.00531 -0.04474 0.11351 130 3PZ -0.00236 0.00146 -0.01689 0.07254 -0.01173 131 4XX 0.00092 -0.01241 -0.01154 -0.01103 -0.00796 132 4YY -0.00047 -0.01771 0.00051 0.00635 0.01079 133 4ZZ -0.00026 -0.01432 -0.00689 0.00151 -0.01069 134 4XY -0.00015 0.00090 -0.00175 -0.00425 -0.00218 135 4XZ -0.00001 0.00359 -0.00848 0.01068 0.00918 136 4YZ 0.00037 -0.00403 0.00829 0.01217 -0.00841 137 17 C 1S 0.00007 0.01911 -0.04076 -0.00943 -0.08066 138 2S -0.00001 -0.04074 0.07665 0.01833 0.16698 139 2PX 0.00319 -0.01005 0.01959 0.13847 -0.00735 140 2PY 0.00216 0.08076 -0.16709 0.00952 -0.31466 141 2PZ 0.00166 -0.00740 0.01204 0.09610 -0.03652 142 3S -0.00097 0.00445 0.02529 0.04239 0.14084 143 3PX 0.00052 -0.00183 0.00060 0.08759 -0.00694 144 3PY 0.00270 0.00096 -0.01930 0.01309 -0.09226 145 3PZ 0.00231 -0.00361 0.01324 0.05994 -0.03811 146 4XX -0.00094 0.00322 -0.00765 0.00224 -0.01348 147 4YY 0.00047 -0.00632 0.01129 -0.00107 0.00768 148 4ZZ 0.00030 0.00327 -0.00758 -0.00314 -0.00958 149 4XY -0.00016 0.00026 -0.00074 -0.01170 0.00396 150 4XZ 0.00001 -0.00110 0.00253 -0.00075 0.00399 151 4YZ 0.00038 -0.00108 0.00217 -0.00395 0.00032 152 18 H 1S -0.00025 -0.00289 0.00530 -0.00876 -0.00517 153 2S -0.00024 -0.00170 0.00100 -0.01247 0.00180 154 19 H 1S -0.00057 -0.06776 0.13449 0.07742 -0.17543 155 2S -0.00070 -0.01814 0.04211 0.04059 -0.14040 156 20 H 1S 0.00062 0.01646 -0.03572 -0.00922 -0.04354 157 2S 0.00077 0.01916 -0.03720 -0.01925 -0.06572 158 21 H 1S 0.00003 -0.00471 0.01254 -0.02093 -0.00586 159 2S 0.00009 -0.00413 0.01258 -0.04398 0.00610 160 22 O 1S 0.00388 -0.00133 0.00454 -0.00773 0.00175 161 2S -0.00944 0.00624 -0.01457 0.02025 -0.01642 162 2PX 0.01690 0.00878 -0.01993 -0.04878 -0.03708 163 2PY 0.01935 -0.02276 0.05431 -0.02886 0.05552 164 2PZ 0.01063 -0.00048 0.00285 -0.03892 0.04593 165 3S -0.00763 -0.00604 -0.00049 0.04274 0.02582 166 3PX 0.01052 0.00617 -0.01448 -0.04154 -0.02146 167 3PY 0.01241 -0.01372 0.03641 -0.02534 0.03944 168 3PZ 0.00897 0.00035 -0.00013 -0.04148 0.03688 169 4XX 0.00038 0.00049 -0.00031 0.00210 -0.00348 170 4YY -0.00091 0.00141 -0.00226 0.00110 -0.00270 171 4ZZ 0.00004 0.00108 -0.00130 -0.00268 -0.00252 172 4XY -0.00047 0.00085 -0.00180 0.00238 -0.00556 173 4XZ 0.00031 0.00006 -0.00020 0.00062 -0.00115 174 4YZ -0.00041 -0.00077 0.00181 -0.00158 0.00386 175 23 O 1S -0.00400 0.00461 -0.00642 0.02905 0.00776 176 2S 0.00970 -0.00841 0.00934 -0.06630 -0.02827 177 2PX -0.01719 -0.05661 0.12466 -0.18737 -0.10965 178 2PY 0.01918 -0.02745 0.05611 -0.10422 -0.03422 179 2PZ -0.00966 0.03107 -0.05727 0.16830 0.06174 180 3S 0.00812 0.01517 -0.02383 -0.05670 0.03611 181 3PX -0.01064 -0.02639 0.06407 -0.11187 -0.05956 182 3PY 0.01233 -0.02077 0.04253 -0.07217 -0.02749 183 3PZ -0.00831 0.01411 -0.02459 0.07728 0.03657 184 4XX -0.00037 -0.00389 0.00628 0.00448 -0.00789 185 4YY 0.00090 -0.00147 0.00154 -0.00495 -0.00064 186 4ZZ -0.00007 -0.00057 -0.00015 -0.00100 -0.00450 187 4XY -0.00049 -0.00465 0.00922 -0.00973 0.00282 188 4XZ -0.00030 0.00467 -0.00760 0.00433 0.00343 189 4YZ -0.00038 0.00259 -0.00469 0.01012 -0.00319 126 127 128 129 130 126 2PZ 0.38037 127 3S -0.01725 0.30759 128 3PX 0.07931 0.06632 0.10375 129 3PY -0.02335 0.00942 -0.02820 0.05140 130 3PZ 0.17272 0.01088 0.06033 -0.02415 0.09752 131 4XX 0.01218 -0.00942 -0.00273 -0.00193 0.00413 132 4YY -0.00638 0.00097 0.00025 0.00120 -0.00147 133 4ZZ -0.00407 -0.00559 0.00035 -0.00158 -0.00208 134 4XY 0.01174 -0.00338 -0.00005 -0.00200 0.00436 135 4XZ -0.00426 -0.00284 0.00129 0.00090 0.00074 136 4YZ -0.00862 0.01231 0.00493 -0.00123 -0.00056 137 17 C 1S -0.00865 0.00471 -0.00187 -0.00072 -0.00362 138 2S 0.01466 0.02511 0.00051 0.01884 0.01361 139 2PX 0.09576 0.04331 0.08761 -0.01264 0.05957 140 2PY 0.03055 -0.14141 0.00729 -0.09230 0.03578 141 2PZ 0.13536 0.05860 0.05778 -0.01579 0.09331 142 3S 0.06099 -0.04154 0.01996 -0.00755 0.03257 143 3PX 0.05758 0.01961 0.04698 -0.01255 0.04595 144 3PY 0.01341 0.00702 0.01216 -0.01504 0.01547 145 3PZ 0.09303 0.03238 0.04623 -0.01625 0.05681 146 4XX 0.00096 -0.00456 0.00100 -0.00390 0.00243 147 4YY 0.00116 0.01022 0.00155 0.00295 -0.00113 148 4ZZ -0.00526 -0.00765 -0.00329 -0.00159 -0.00287 149 4XY -0.00395 -0.00648 -0.00659 0.00150 -0.00421 150 4XZ -0.00046 0.00300 0.00028 0.00224 -0.00169 151 4YZ -0.01393 0.00462 -0.00455 0.00338 -0.00698 152 18 H 1S 0.00881 0.01982 -0.00593 -0.00919 0.00699 153 2S 0.01018 0.01898 -0.00806 -0.00676 0.00780 154 19 H 1S -0.18092 0.13337 0.02505 -0.03519 -0.06216 155 2S -0.15895 0.04297 -0.00126 -0.02095 -0.05756 156 20 H 1S -0.00049 -0.06643 -0.00372 -0.02770 -0.00035 157 2S 0.01345 -0.05806 -0.00228 -0.02841 0.00189 158 21 H 1S 0.01130 0.01151 -0.01179 -0.00289 0.00352 159 2S -0.00317 -0.00102 -0.02599 0.00739 -0.01173 160 22 O 1S 0.00569 -0.02308 -0.00201 -0.00885 -0.00196 161 2S -0.00945 0.04705 0.00439 0.01478 0.00887 162 2PX -0.03233 -0.02859 -0.04933 -0.00600 -0.00769 163 2PY 0.01018 0.12863 0.01466 0.06983 -0.02564 164 2PZ -0.05646 -0.00402 -0.04146 0.03343 -0.04530 165 3S -0.04398 0.08912 0.01282 0.04097 -0.00978 166 3PX -0.03676 -0.02087 -0.04127 -0.00146 -0.01387 167 3PY 0.00811 0.08364 0.00686 0.04774 -0.01776 168 3PZ -0.05422 -0.00892 -0.03824 0.02667 -0.04117 169 4XX 0.00429 0.00009 0.00108 -0.00157 0.00281 170 4YY 0.00166 -0.00715 0.00006 -0.00367 0.00209 171 4ZZ -0.00115 -0.00213 -0.00117 -0.00115 -0.00120 172 4XY 0.00043 0.00029 0.00253 -0.00106 -0.00003 173 4XZ -0.00047 0.00011 0.00047 0.00053 -0.00068 174 4YZ 0.00026 0.00040 -0.00038 0.00041 0.00020 175 23 O 1S -0.02059 0.03668 -0.00310 0.01093 0.00968 176 2S 0.04832 -0.09263 0.01137 -0.02241 -0.02288 177 2PX 0.17717 0.04172 -0.03442 -0.02035 0.03975 178 2PY 0.06643 0.07423 0.00306 0.05067 0.00654 179 2PZ -0.06373 -0.07162 0.07406 0.02280 -0.02855 180 3S 0.03943 -0.14516 0.01215 -0.01467 -0.03673 181 3PX 0.08708 0.00861 -0.02181 -0.00645 0.01168 182 3PY 0.05135 0.05427 0.00310 0.03157 0.00691 183 3PZ -0.05018 -0.04535 0.03195 0.01699 -0.02897 184 4XX 0.00701 0.00685 0.00393 -0.00310 0.00421 185 4YY 0.00349 0.00297 -0.00007 0.00290 0.00104 186 4ZZ -0.00874 0.00201 -0.00286 -0.00057 -0.00312 187 4XY 0.00987 0.00520 -0.00153 0.00175 0.00205 188 4XZ 0.00211 -0.00499 0.00084 0.00054 0.00206 189 4YZ -0.00107 -0.00422 0.00482 -0.00125 0.00033 131 132 133 134 135 131 4XX 0.00274 132 4YY -0.00090 0.00116 133 4ZZ -0.00042 -0.00016 0.00149 134 4XY 0.00082 -0.00014 -0.00048 0.00153 135 4XZ -0.00018 0.00065 -0.00040 -0.00035 0.00153 136 4YZ -0.00049 0.00008 -0.00011 -0.00058 0.00006 137 17 C 1S 0.00322 -0.00634 0.00330 -0.00015 -0.00111 138 2S -0.00764 0.01134 -0.00764 0.00051 0.00257 139 2PX 0.00196 -0.00095 -0.00312 0.01171 -0.00058 140 2PY 0.01342 -0.00762 0.00963 0.00426 -0.00396 141 2PZ 0.00110 0.00073 -0.00476 0.00403 -0.00058 142 3S -0.00469 0.01042 -0.00774 0.00629 0.00311 143 3PX 0.00088 0.00154 -0.00318 0.00655 0.00036 144 3PY 0.00388 -0.00299 0.00169 0.00159 -0.00222 145 3PZ 0.00240 -0.00129 -0.00264 0.00429 -0.00173 146 4XX 0.00058 -0.00026 0.00017 -0.00017 0.00001 147 4YY -0.00025 -0.00005 -0.00031 0.00013 -0.00022 148 4ZZ 0.00016 -0.00030 0.00077 -0.00002 -0.00018 149 4XY 0.00018 -0.00012 0.00001 0.00018 -0.00041 150 4XZ 0.00001 -0.00022 -0.00018 0.00042 0.00001 151 4YZ -0.00056 0.00016 0.00014 -0.00053 0.00008 152 18 H 1S 0.00221 0.00015 -0.00338 0.00180 0.00200 153 2S 0.00555 0.00004 -0.00610 0.00302 0.00371 154 19 H 1S -0.00948 0.00024 0.00479 -0.00688 -0.00388 155 2S -0.00718 0.00019 0.00618 -0.00599 -0.00307 156 20 H 1S 0.00312 0.00019 0.00226 0.00239 -0.00097 157 2S 0.00452 -0.00303 0.00394 0.00066 -0.00175 158 21 H 1S -0.00348 0.00062 0.00141 -0.00020 -0.00052 159 2S -0.00590 0.00097 0.00392 -0.00073 -0.00192 160 22 O 1S 0.00008 -0.00111 -0.00031 0.00022 -0.00016 161 2S 0.00009 0.00170 0.00078 -0.00029 0.00041 162 2PX -0.00255 0.00332 0.00273 -0.00660 -0.00007 163 2PY 0.00127 -0.00511 -0.00016 0.00408 -0.00108 164 2PZ -0.00211 -0.00177 0.00400 0.00384 -0.00203 165 3S -0.00288 0.00282 0.00098 -0.00043 0.00193 166 3PX -0.00162 0.00175 0.00214 -0.00448 0.00011 167 3PY 0.00131 -0.00391 -0.00010 0.00248 -0.00090 168 3PZ -0.00195 -0.00073 0.00326 0.00118 -0.00113 169 4XX -0.00004 0.00013 -0.00002 0.00037 -0.00005 170 4YY 0.00014 0.00003 0.00002 -0.00041 -0.00012 171 4ZZ 0.00025 -0.00011 0.00002 0.00008 0.00010 172 4XY 0.00036 -0.00041 0.00017 0.00034 -0.00008 173 4XZ 0.00005 -0.00026 0.00014 0.00003 -0.00009 174 4YZ -0.00011 0.00024 -0.00031 -0.00030 0.00013 175 23 O 1S -0.00417 0.00159 0.00013 -0.00512 0.00436 176 2S 0.01050 -0.00357 0.00022 0.01181 -0.01015 177 2PX -0.00693 -0.00709 0.01040 0.00731 -0.02173 178 2PY 0.01339 -0.01660 0.00291 -0.01084 -0.01300 179 2PZ -0.02978 0.00662 0.02314 -0.01430 -0.00192 180 3S 0.00868 0.00012 -0.00045 0.01606 -0.00796 181 3PX -0.00681 -0.00405 0.00893 0.00220 -0.01372 182 3PY 0.00900 -0.01105 0.00167 -0.00611 -0.00908 183 3PZ -0.02070 0.00430 0.01598 -0.00873 -0.00300 184 4XX -0.00037 -0.00009 0.00023 0.00023 -0.00031 185 4YY 0.00077 -0.00088 0.00011 -0.00083 -0.00065 186 4ZZ -0.00005 0.00012 -0.00010 -0.00009 0.00030 187 4XY -0.00031 -0.00029 0.00016 0.00018 -0.00096 188 4XZ -0.00018 0.00013 0.00022 -0.00024 0.00047 189 4YZ -0.00099 0.00016 0.00104 -0.00038 -0.00008 136 137 138 139 140 136 4YZ 0.00181 137 17 C 1S 0.00091 2.05272 138 2S -0.00183 -0.06334 0.33377 139 2PX 0.00399 -0.01213 0.01777 0.34176 140 2PY -0.00017 0.00397 -0.01139 0.03605 0.42605 141 2PZ 0.01402 0.01401 -0.02551 0.02104 -0.02734 142 3S -0.00429 -0.17652 0.27592 0.09050 0.01084 143 3PX 0.00459 -0.02098 0.04123 0.16136 0.03166 144 3PY 0.00322 0.00750 -0.00485 0.04402 0.11407 145 3PZ 0.00702 0.00146 -0.01698 0.07285 0.01168 146 4XX 0.00057 -0.01239 -0.01155 -0.01110 0.00773 147 4YY -0.00018 -0.01781 0.00074 0.00675 -0.01047 148 4ZZ -0.00014 -0.01422 -0.00708 0.00116 0.01055 149 4XY -0.00053 -0.00089 0.00174 0.00390 -0.00166 150 4XZ -0.00009 0.00353 -0.00836 0.01098 -0.00894 151 4YZ 0.00063 0.00401 -0.00825 -0.01194 -0.00907 152 18 H 1S 0.00072 -0.00289 0.00534 -0.00879 0.00496 153 2S 0.00045 -0.00170 0.00111 -0.01235 -0.00207 154 19 H 1S 0.01384 0.01647 -0.03579 -0.00951 0.04361 155 2S 0.01065 0.01922 -0.03737 -0.01980 0.06567 156 20 H 1S -0.00678 -0.06778 0.13451 0.07581 0.17855 157 2S -0.00660 -0.01821 0.04219 0.03944 0.14270 158 21 H 1S -0.00153 -0.00471 0.01251 -0.02100 0.00553 159 2S -0.00360 -0.00413 0.01253 -0.04388 -0.00642 160 22 O 1S -0.00028 0.00460 -0.00642 0.02910 -0.00719 161 2S 0.00056 -0.00842 0.00937 -0.06646 0.02695 162 2PX 0.00532 -0.05687 0.12506 -0.18937 0.10560 163 2PY -0.00312 0.02651 -0.05419 0.10050 -0.03060 164 2PZ -0.00295 0.03143 -0.05816 0.17006 -0.05993 165 3S 0.00044 0.01532 -0.02386 -0.05633 -0.03723 166 3PX 0.00265 -0.02654 0.06437 -0.11312 0.05740 167 3PY -0.00223 0.02030 -0.04158 0.07037 -0.02517 168 3PZ -0.00267 0.01439 -0.02526 0.07850 -0.03566 169 4XX 0.00016 -0.00397 0.00642 0.00424 0.00779 170 4YY 0.00028 -0.00135 0.00129 -0.00456 0.00068 171 4ZZ -0.00039 -0.00065 -0.00003 -0.00127 0.00453 172 4XY -0.00023 0.00455 -0.00906 0.00973 0.00316 173 4XZ 0.00020 0.00475 -0.00777 0.00459 -0.00334 174 4YZ -0.00001 -0.00256 0.00465 -0.01010 -0.00338 175 23 O 1S 0.00370 -0.00133 0.00455 -0.00770 -0.00192 176 2S -0.00817 0.00624 -0.01459 0.02011 0.01678 177 2PX -0.01254 0.00861 -0.01968 -0.04937 0.03685 178 2PY 0.00869 0.02283 -0.05452 0.02859 0.05689 179 2PZ -0.00174 -0.00012 0.00185 -0.03820 -0.04446 180 3S -0.01377 -0.00603 -0.00053 0.04281 -0.02480 181 3PX -0.00776 0.00608 -0.01435 -0.04200 0.02148 182 3PY 0.00519 0.01375 -0.03651 0.02527 0.04045 183 3PZ -0.00288 0.00057 -0.00082 -0.04084 -0.03570 184 4XX 0.00007 0.00050 -0.00033 0.00211 0.00352 185 4YY 0.00071 0.00138 -0.00219 0.00100 0.00251 186 4ZZ 0.00031 0.00110 -0.00135 -0.00266 0.00262 187 4XY -0.00050 -0.00086 0.00181 -0.00234 -0.00558 188 4XZ -0.00015 0.00004 -0.00015 0.00057 0.00104 189 4YZ 0.00007 0.00077 -0.00183 0.00161 0.00389 141 142 143 144 145 141 2PZ 0.37941 142 3S -0.01720 0.30794 143 3PX 0.07918 0.06636 0.10302 144 3PY 0.02309 -0.00917 0.02768 0.05142 145 3PZ 0.17285 0.01074 0.06018 0.02388 0.09785 146 4XX 0.01253 -0.00952 -0.00272 0.00191 0.00422 147 4YY -0.00695 0.00132 0.00036 -0.00120 -0.00158 148 4ZZ -0.00368 -0.00584 0.00025 0.00159 -0.00199 149 4XY -0.01154 0.00329 0.00000 -0.00190 -0.00435 150 4XZ -0.00458 -0.00269 0.00136 -0.00089 0.00067 151 4YZ 0.00840 -0.01225 -0.00493 -0.00134 0.00054 152 18 H 1S 0.00887 0.01964 -0.00606 0.00907 0.00698 153 2S 0.01022 0.01849 -0.00815 0.00675 0.00764 154 19 H 1S 0.00018 -0.06638 -0.00387 0.02774 0.00007 155 2S 0.01432 -0.05809 -0.00256 0.02847 0.00225 156 20 H 1S -0.17842 0.13363 0.02491 0.03634 -0.06150 157 2S -0.15678 0.04336 -0.00114 0.02175 -0.05695 158 21 H 1S 0.01141 0.01170 -0.01179 0.00272 0.00372 159 2S -0.00312 -0.00069 -0.02582 -0.00745 -0.01151 160 22 O 1S -0.02070 0.03674 -0.00300 -0.01113 0.00955 161 2S 0.04874 -0.09277 0.01121 0.02294 -0.02262 162 2PX 0.17925 0.04320 -0.03440 0.01887 0.04051 163 2PY -0.06437 -0.07287 -0.00492 0.05126 -0.00502 164 2PZ -0.06564 -0.07174 0.07432 -0.02134 -0.02848 165 3S 0.03892 -0.14539 0.01204 0.01535 -0.03660 166 3PX 0.08839 0.00964 -0.02168 0.00569 0.01216 167 3PY -0.05019 -0.05357 -0.00404 0.03196 -0.00592 168 3PZ -0.05145 -0.04545 0.03219 -0.01603 -0.02889 169 4XX 0.00727 0.00695 0.00387 0.00305 0.00428 170 4YY 0.00331 0.00281 0.00010 -0.00286 0.00097 171 4ZZ -0.00863 0.00212 -0.00296 0.00057 -0.00311 172 4XY -0.00981 -0.00512 0.00154 0.00187 -0.00204 173 4XZ 0.00191 -0.00511 0.00091 -0.00052 0.00203 174 4YZ 0.00123 0.00415 -0.00476 -0.00134 -0.00028 175 23 O 1S 0.00567 -0.02306 -0.00207 0.00887 -0.00185 176 2S -0.00922 0.04694 0.00448 -0.01484 0.00866 177 2PX -0.03169 -0.02693 -0.04924 0.00494 -0.00738 178 2PY -0.00877 -0.12871 -0.01493 0.06994 0.02723 179 2PZ -0.05732 -0.00522 -0.04142 -0.03241 -0.04496 180 3S -0.04439 0.08896 0.01305 -0.04078 -0.01037 181 3PX -0.03636 -0.01982 -0.04123 0.00081 -0.01370 182 3PY -0.00703 -0.08357 -0.00696 0.04784 0.01893 183 3PZ -0.05487 -0.00970 -0.03812 -0.02587 -0.04095 184 4XX 0.00435 0.00013 0.00111 0.00155 0.00285 185 4YY 0.00169 -0.00713 -0.00001 0.00361 0.00214 186 4ZZ -0.00112 -0.00216 -0.00118 0.00118 -0.00120 187 4XY -0.00048 -0.00019 -0.00252 -0.00111 0.00005 188 4XZ -0.00046 0.00011 0.00044 -0.00053 -0.00068 189 4YZ -0.00016 -0.00045 0.00041 0.00045 -0.00013 146 147 148 149 150 146 4XX 0.00277 147 4YY -0.00093 0.00117 148 4ZZ -0.00041 -0.00015 0.00149 149 4XY -0.00081 0.00015 0.00047 0.00150 150 4XZ -0.00020 0.00066 -0.00039 0.00035 0.00154 151 4YZ 0.00048 -0.00011 0.00013 -0.00058 -0.00006 152 18 H 1S 0.00224 0.00014 -0.00339 -0.00181 0.00198 153 2S 0.00560 0.00001 -0.00610 -0.00301 0.00368 154 19 H 1S 0.00317 -0.00003 0.00243 -0.00236 -0.00105 155 2S 0.00456 -0.00323 0.00412 -0.00057 -0.00179 156 20 H 1S -0.00960 0.00070 0.00444 0.00685 -0.00366 157 2S -0.00731 0.00057 0.00590 0.00597 -0.00291 158 21 H 1S -0.00348 0.00058 0.00144 0.00017 -0.00053 159 2S -0.00590 0.00089 0.00400 0.00070 -0.00194 160 22 O 1S -0.00425 0.00175 0.00004 0.00499 0.00447 161 2S 0.01068 -0.00393 0.00042 -0.01151 -0.01039 162 2PX -0.00672 -0.00761 0.01069 -0.00687 -0.02206 163 2PY -0.01285 0.01605 -0.00293 -0.01158 0.01259 164 2PZ -0.03020 0.00705 0.02311 0.01382 -0.00158 165 3S 0.00893 -0.00045 -0.00013 -0.01586 -0.00832 166 3PX -0.00671 -0.00434 0.00910 -0.00196 -0.01391 167 3PY -0.00867 0.01073 -0.00169 -0.00658 0.00885 168 3PZ -0.02098 0.00454 0.01600 0.00845 -0.00280 169 4XX -0.00037 -0.00010 0.00023 -0.00023 -0.00033 170 4YY 0.00073 -0.00084 0.00012 0.00087 -0.00061 171 4ZZ -0.00003 0.00013 -0.00014 0.00008 0.00030 172 4XY 0.00030 0.00031 -0.00017 0.00015 0.00096 173 4XZ -0.00019 0.00014 0.00023 0.00024 0.00049 174 4YZ 0.00101 -0.00018 -0.00103 -0.00036 0.00007 175 23 O 1S 0.00009 -0.00111 -0.00030 -0.00021 -0.00017 176 2S 0.00009 0.00170 0.00077 0.00026 0.00042 177 2PX -0.00264 0.00349 0.00259 0.00648 0.00005 178 2PY -0.00133 0.00530 0.00005 0.00411 0.00120 179 2PZ -0.00209 -0.00183 0.00406 -0.00378 -0.00211 180 3S -0.00291 0.00284 0.00098 0.00035 0.00193 181 3PX -0.00168 0.00183 0.00208 0.00441 0.00018 182 3PY -0.00134 0.00403 0.00002 0.00246 0.00097 183 3PZ -0.00196 -0.00077 0.00332 -0.00116 -0.00116 184 4XX -0.00003 0.00012 -0.00002 -0.00037 -0.00006 185 4YY 0.00013 0.00006 0.00000 0.00042 -0.00011 186 4ZZ 0.00025 -0.00013 0.00003 -0.00009 0.00009 187 4XY -0.00037 0.00043 -0.00018 0.00032 0.00009 188 4XZ 0.00004 -0.00025 0.00013 -0.00002 -0.00008 189 4YZ 0.00011 -0.00024 0.00031 -0.00028 -0.00014 151 152 153 154 155 151 4YZ 0.00180 152 18 H 1S -0.00065 0.22322 153 2S -0.00032 0.17389 0.17308 154 19 H 1S 0.00672 -0.00685 -0.01652 0.21607 155 2S 0.00645 -0.01587 -0.02700 0.15645 0.13632 156 20 H 1S -0.01394 -0.00685 -0.01654 -0.00880 -0.00822 157 2S -0.01076 -0.01589 -0.02712 -0.00826 -0.01059 158 21 H 1S 0.00152 -0.04519 -0.07997 -0.00078 -0.00024 159 2S 0.00354 -0.08173 -0.10430 -0.00222 0.00370 160 22 O 1S -0.00363 0.00882 0.00369 -0.00273 -0.00180 161 2S 0.00801 -0.02042 -0.00802 0.00813 0.00643 162 2PX 0.01200 -0.01944 -0.06078 0.02698 0.04755 163 2PY 0.00919 0.01469 0.03443 -0.02151 -0.04637 164 2PZ 0.00160 -0.07321 -0.14217 -0.00725 -0.00190 165 3S 0.01370 -0.04173 -0.01816 0.01285 0.00263 166 3PX 0.00740 -0.02310 -0.05569 0.01864 0.03119 167 3PY 0.00550 0.00899 0.02186 -0.01666 -0.03244 168 3PZ 0.00275 -0.06273 -0.10652 -0.00356 0.00136 169 4XX -0.00007 -0.00182 -0.00279 -0.00002 0.00044 170 4YY -0.00074 0.00010 -0.00221 0.00074 0.00222 171 4ZZ -0.00031 0.00546 0.00590 -0.00047 -0.00114 172 4XY -0.00048 0.00044 0.00127 0.00078 -0.00036 173 4XZ 0.00015 -0.00251 -0.00209 0.00094 0.00112 174 4YZ 0.00008 -0.00178 0.00254 -0.00083 -0.00082 175 23 O 1S 0.00027 0.00883 0.00371 0.01394 0.01486 176 2S -0.00054 -0.02042 -0.00802 -0.02915 -0.03001 177 2PX -0.00530 -0.01932 -0.06048 -0.01314 -0.01623 178 2PY -0.00312 -0.01379 -0.03286 0.01601 0.02007 179 2PZ 0.00277 -0.07342 -0.14266 0.04383 0.07631 180 3S -0.00039 -0.04180 -0.01835 -0.06945 -0.06069 181 3PX -0.00265 -0.02306 -0.05557 -0.00165 0.00280 182 3PY -0.00222 -0.00830 -0.02082 0.00918 0.00955 183 3PZ 0.00255 -0.06286 -0.10682 0.03191 0.05266 184 4XX -0.00015 -0.00181 -0.00277 0.00315 0.00080 185 4YY -0.00029 0.00005 -0.00215 0.00064 0.00175 186 4ZZ 0.00039 0.00551 0.00585 0.00480 0.00380 187 4XY -0.00022 -0.00042 -0.00125 -0.00294 -0.00324 188 4XZ -0.00021 -0.00253 -0.00208 -0.00405 -0.00177 189 4YZ -0.00004 0.00167 -0.00269 0.00288 0.00411 156 157 158 159 160 156 20 H 1S 0.21607 157 2S 0.15637 0.13617 158 21 H 1S -0.00078 -0.00023 0.22324 159 2S -0.00228 0.00363 0.17375 0.16791 160 22 O 1S 0.01395 0.01488 0.01032 0.00518 2.07614 161 2S -0.02916 -0.03008 -0.02475 -0.01348 -0.17861 162 2PX -0.01305 -0.01609 0.06071 0.10954 0.01223 163 2PY -0.01675 -0.02128 0.01625 0.03907 -0.03971 164 2PZ 0.04361 0.07614 0.03178 0.08330 -0.00518 165 3S -0.06950 -0.06076 -0.04292 -0.01349 -0.24955 166 3PX -0.00165 0.00281 0.04987 0.08129 0.00873 167 3PY -0.00966 -0.01027 0.00930 0.02317 -0.02501 168 3PZ 0.03177 0.05257 0.03285 0.07451 -0.00439 169 4XX 0.00311 0.00075 0.00639 0.00597 -0.01530 170 4YY 0.00077 0.00191 -0.00042 -0.00324 -0.01266 171 4ZZ 0.00473 0.00369 -0.00212 -0.00251 -0.01324 172 4XY 0.00302 0.00326 0.00202 -0.00149 -0.00152 173 4XZ -0.00398 -0.00168 -0.00119 -0.00029 0.00388 174 4YZ -0.00298 -0.00415 -0.00010 -0.00095 0.00143 175 23 O 1S -0.00273 -0.00182 0.01031 0.00517 0.00097 176 2S 0.00813 0.00644 -0.02475 -0.01346 -0.00181 177 2PX 0.02685 0.04736 0.06088 0.11004 0.00655 178 2PY 0.02183 0.04675 -0.01618 -0.03934 0.01032 179 2PZ -0.00684 -0.00095 0.03156 0.08290 -0.00715 180 3S 0.01287 0.00273 -0.04281 -0.01332 -0.01238 181 3PX 0.01855 0.03108 0.05001 0.08168 0.00864 182 3PY 0.01687 0.03266 -0.00933 -0.02353 0.00430 183 3PZ -0.00324 0.00202 0.03273 0.07430 -0.00811 184 4XX -0.00001 0.00044 0.00641 0.00593 0.00028 185 4YY 0.00071 0.00220 -0.00045 -0.00324 0.00037 186 4ZZ -0.00046 -0.00114 -0.00212 -0.00249 -0.00012 187 4XY -0.00080 0.00033 -0.00193 0.00160 0.00083 188 4XZ 0.00092 0.00112 -0.00122 -0.00028 -0.00016 189 4YZ 0.00086 0.00089 0.00012 0.00094 -0.00063 161 162 163 164 165 161 2S 0.50389 162 2PX -0.02573 0.63284 163 2PY 0.07409 -0.02465 0.65636 164 2PZ 0.00506 0.14158 0.03905 0.73057 165 3S 0.60032 -0.05498 0.21709 0.05365 0.76814 166 3PX -0.01796 0.39419 -0.03368 0.16006 -0.03493 167 3PY 0.04705 -0.03325 0.42244 0.03564 0.13790 168 3PZ 0.00468 0.14696 0.04401 0.48456 0.04001 169 4XX -0.00247 0.01361 0.00390 0.00329 -0.00387 170 4YY -0.00813 -0.00179 -0.04029 -0.00202 -0.01784 171 4ZZ -0.00689 -0.00453 0.00472 -0.00792 -0.00804 172 4XY 0.00336 -0.02687 0.00752 -0.00420 0.00521 173 4XZ -0.00831 -0.00261 0.00149 0.00743 -0.00798 174 4YZ -0.00296 -0.00377 -0.00303 -0.02884 -0.00471 175 23 O 1S -0.00182 0.00662 -0.01015 -0.00731 -0.01236 176 2S 0.00421 -0.01261 0.02653 0.01325 0.02555 177 2PX -0.01233 -0.01002 0.00188 0.00839 -0.05070 178 2PY -0.02684 -0.00328 0.13351 0.00574 -0.05537 179 2PZ 0.01293 0.00848 -0.00384 0.00320 0.05292 180 3S 0.02558 -0.05079 0.05419 0.05409 0.07909 181 3PX -0.01870 -0.00646 0.00117 -0.00226 -0.04221 182 3PY -0.01167 -0.00512 0.10350 0.00892 -0.02685 183 3PZ 0.01584 0.00296 -0.00044 0.01330 0.04415 184 4XX -0.00034 0.00248 0.00288 -0.00173 -0.00095 185 4YY -0.00120 -0.00067 -0.00217 0.00048 -0.00490 186 4ZZ 0.00042 0.00119 0.00181 -0.00324 0.00059 187 4XY -0.00200 -0.00010 0.00305 0.00024 -0.00291 188 4XZ 0.00057 -0.00083 -0.00313 0.00091 0.00046 189 4YZ 0.00143 -0.00005 -0.00170 0.00057 0.00223 166 167 168 169 170 166 3PX 0.25628 167 3PY -0.03065 0.27368 168 3PZ 0.13877 0.03376 0.33031 169 4XX 0.00800 0.00196 0.00304 0.00096 170 4YY 0.00015 -0.02554 -0.00288 -0.00024 0.00287 171 4ZZ -0.00351 0.00306 -0.00515 0.00002 -0.00016 172 4XY -0.01647 0.00558 -0.00478 -0.00040 -0.00029 173 4XZ -0.00097 0.00129 0.00442 -0.00009 0.00002 174 4YZ -0.00491 -0.00236 -0.01840 -0.00017 0.00013 175 23 O 1S 0.00867 -0.00412 -0.00818 0.00029 0.00034 176 2S -0.01885 0.01128 0.01595 -0.00037 -0.00113 177 2PX -0.00664 0.00418 0.00294 0.00252 -0.00066 178 2PY -0.00211 0.10363 0.00173 -0.00289 0.00224 179 2PZ -0.00229 -0.00757 0.01318 -0.00175 0.00055 180 3S -0.04218 0.02587 0.04482 -0.00098 -0.00480 181 3PX -0.00448 0.00266 -0.00048 0.00119 0.00003 182 3PY -0.00333 0.07787 0.00416 -0.00157 0.00028 183 3PZ -0.00054 -0.00326 0.01821 -0.00115 -0.00033 184 4XX 0.00117 0.00156 -0.00115 0.00043 -0.00026 185 4YY 0.00003 -0.00021 -0.00036 -0.00026 0.00083 186 4ZZ 0.00061 0.00103 -0.00212 -0.00003 -0.00027 187 4XY -0.00043 0.00231 0.00006 -0.00005 -0.00012 188 4XZ -0.00029 -0.00190 0.00047 -0.00004 0.00015 189 4YZ -0.00053 -0.00141 0.00013 0.00000 0.00014 171 172 173 174 175 171 4ZZ 0.00072 172 4XY 0.00027 0.00151 173 4XZ -0.00008 0.00009 0.00048 174 4YZ 0.00023 -0.00007 -0.00025 0.00141 175 23 O 1S -0.00011 -0.00083 -0.00018 0.00063 2.07614 176 2S 0.00039 0.00200 0.00062 -0.00145 -0.17863 177 2PX 0.00124 0.00012 -0.00085 0.00002 0.01186 178 2PY -0.00180 0.00296 0.00317 -0.00160 0.03989 179 2PZ -0.00325 -0.00022 0.00095 -0.00053 -0.00463 180 3S 0.00054 0.00293 0.00052 -0.00233 -0.24952 181 3PX 0.00065 0.00043 -0.00030 0.00052 0.00852 182 3PY -0.00104 0.00227 0.00194 -0.00136 0.02515 183 3PZ -0.00211 -0.00004 0.00050 -0.00012 -0.00405 184 4XX -0.00003 0.00006 -0.00004 0.00000 -0.01532 185 4YY -0.00027 0.00010 0.00015 -0.00011 -0.01260 186 4ZZ 0.00025 -0.00001 -0.00006 0.00005 -0.01328 187 4XY 0.00002 -0.00026 0.00002 0.00012 0.00143 188 4XZ -0.00006 -0.00003 0.00003 -0.00001 0.00391 189 4YZ -0.00007 0.00013 0.00002 -0.00029 -0.00139 176 177 178 179 180 176 2S 0.50396 177 2PX -0.02503 0.63252 178 2PY -0.07441 0.02239 0.65791 179 2PZ 0.00402 0.14218 -0.03892 0.72932 180 3S 0.60029 -0.05293 -0.21836 0.05073 0.76796 181 3PX -0.01757 0.39373 0.03114 0.16086 -0.03372 182 3PY -0.04729 0.03090 0.42411 -0.03509 -0.13877 183 3PZ 0.00405 0.14775 -0.04361 0.48326 0.03820 184 4XX -0.00243 0.01323 -0.00394 0.00318 -0.00378 185 4YY -0.00824 -0.00183 0.04048 -0.00211 -0.01802 186 4ZZ -0.00680 -0.00439 -0.00473 -0.00728 -0.00791 187 4XY -0.00318 0.02701 0.00726 0.00426 -0.00494 188 4XZ -0.00838 -0.00226 -0.00148 0.00720 -0.00809 189 4YZ 0.00287 0.00382 -0.00268 0.02896 0.00449 181 182 183 184 185 181 3PX 0.25587 182 3PY 0.02853 0.27512 183 3PZ 0.13951 -0.03331 0.32919 184 4XX 0.00777 -0.00202 0.00294 0.00094 185 4YY 0.00006 0.02572 -0.00290 -0.00024 0.00289 186 4ZZ -0.00335 -0.00308 -0.00473 0.00003 -0.00017 187 4XY 0.01653 0.00539 0.00487 0.00039 0.00028 188 4XZ -0.00077 -0.00126 0.00430 -0.00008 0.00001 189 4YZ 0.00499 -0.00212 0.01844 0.00017 -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 -0.00021 -0.00006 0.00025 0.00142 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05288 2 2S -0.01353 0.32534 3 2PX 0.00000 0.00000 0.36174 4 2PY 0.00000 0.00000 0.00000 0.41343 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39868 6 3S -0.02965 0.19856 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12785 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07745 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06984 10 4XX -0.00098 -0.00906 0.00000 0.00000 0.00000 11 4YY -0.00134 -0.00221 0.00000 0.00000 0.00000 12 4ZZ -0.00139 -0.00137 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 -0.00047 0.00000 -0.00258 0.00000 17 2S -0.00047 0.00947 0.00000 0.03992 -0.00001 18 2PX 0.00000 0.00000 0.01662 -0.00001 0.00000 19 2PY -0.00258 0.03989 0.00001 0.09668 -0.00002 20 2PZ 0.00000 0.00002 0.00000 0.00003 0.00430 21 3S -0.00030 0.01105 0.00006 0.03156 0.00003 22 3PX 0.00000 -0.00001 0.02743 0.00002 0.00000 23 3PY -0.00164 0.02297 0.00002 0.01786 -0.00001 24 3PZ 0.00000 -0.00004 0.00000 0.00006 0.01200 25 4XX 0.00000 -0.00038 0.00000 -0.00085 0.00000 26 4YY -0.00026 0.00353 0.00000 0.00218 0.00001 27 4ZZ 0.00000 -0.00052 0.00000 -0.00134 0.00000 28 4XY 0.00000 0.00000 0.00210 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 0.00202 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00010 -0.00002 -0.00030 -0.00005 33 2PX 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 34 2PY 0.00000 -0.00024 -0.00002 -0.00051 -0.00005 35 2PZ 0.00000 -0.00016 -0.00004 -0.00036 -0.00005 36 3S 0.00005 -0.00121 -0.00027 -0.00167 -0.00167 37 3PX 0.00001 -0.00011 -0.00101 -0.00043 -0.00027 38 3PY 0.00007 -0.00137 -0.00031 0.00055 -0.00022 39 3PZ 0.00007 -0.00131 -0.00057 -0.00215 -0.00018 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00003 0.00000 0.00013 0.00001 42 4ZZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00002 0.00000 0.00010 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 49 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 50 2PZ 0.00000 -0.00001 -0.00002 -0.00001 0.00000 51 3S 0.00002 -0.00042 -0.00032 -0.00030 -0.00027 52 3PX 0.00001 -0.00020 -0.00007 -0.00044 0.00008 53 3PY 0.00001 -0.00024 0.00051 0.00007 -0.00086 54 3PZ 0.00001 -0.00019 -0.00015 -0.00031 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00004 -0.00009 0.00000 -0.00013 63 2PX 0.00000 -0.00008 0.00003 0.00000 -0.00030 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00017 -0.00018 -0.00001 -0.00030 66 3S 0.00004 -0.00067 -0.00249 0.00001 -0.00125 67 3PX 0.00006 -0.00107 0.00015 0.00004 -0.00339 68 3PY 0.00000 0.00004 0.00007 0.00010 0.00007 69 3PZ 0.00011 -0.00173 -0.00041 -0.00002 -0.00205 70 4XX 0.00000 0.00000 -0.00002 0.00000 0.00001 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00002 0.00006 0.00000 0.00003 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00001 0.00000 0.00003 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00058 -0.00014 -0.00063 -0.00216 77 2S -0.00054 0.01163 0.00204 0.00962 0.03135 78 2PX -0.00016 0.00263 0.01100 0.00111 0.01229 79 2PY -0.00066 0.00943 0.00000 -0.00033 0.02519 80 2PZ -0.00204 0.03070 0.01563 0.02625 0.03305 81 3S -0.00065 0.01324 0.00044 0.00640 0.03374 82 3PX 0.00000 0.00035 0.02244 0.00035 0.00548 83 3PY -0.00061 0.00716 -0.00094 -0.00067 0.01068 84 3PZ -0.00146 0.01740 0.00833 0.01170 0.00303 85 4XX 0.00001 -0.00053 0.00006 -0.00019 -0.00085 86 4YY 0.00002 -0.00042 -0.00001 -0.00025 -0.00031 87 4ZZ -0.00013 0.00175 0.00071 0.00184 -0.00095 88 4XY -0.00001 0.00014 0.00022 0.00000 0.00040 89 4XZ -0.00003 0.00030 0.00100 0.00021 0.00034 90 4YZ -0.00012 0.00134 0.00040 -0.00004 0.00173 91 7 H 1S -0.00202 0.03149 0.01701 0.02408 0.05739 92 2S -0.00126 0.01254 0.01145 0.01527 0.03802 93 8 H 1S 0.00000 -0.00017 -0.00001 -0.00057 -0.00012 94 2S 0.00019 -0.00257 -0.00045 -0.00827 -0.00191 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00013 0.00000 0.00050 0.00004 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00014 -0.00002 -0.00003 99 11 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 100 2S 0.00000 -0.00005 -0.00057 0.00001 0.00013 101 12 H 1S 0.00000 -0.00017 0.00000 -0.00045 -0.00024 102 2S 0.00017 -0.00260 0.00008 -0.00634 -0.00283 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00013 0.00021 0.00002 0.00020 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00002 -0.00020 0.00000 -0.00001 113 3PX 0.00000 -0.00003 0.00044 0.00002 0.00006 114 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 115 3PZ 0.00000 -0.00002 -0.00020 0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 -0.00001 0.00000 -0.00001 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 -0.00003 -0.00001 -0.00002 127 3S 0.00000 -0.00023 -0.00022 -0.00005 -0.00060 128 3PX 0.00000 -0.00002 -0.00030 -0.00022 -0.00059 129 3PY 0.00000 -0.00013 0.00037 0.00005 -0.00003 130 3PZ 0.00001 -0.00028 -0.00101 -0.00012 -0.00122 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 -0.00001 0.00000 -0.00003 139 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00005 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 -0.00003 0.00000 0.00000 -0.00007 142 3S 0.00001 0.00013 -0.00039 0.00000 0.00024 143 3PX 0.00002 -0.00068 -0.00019 0.00000 -0.00180 144 3PY 0.00000 0.00001 0.00000 -0.00005 0.00001 145 3PZ 0.00006 -0.00053 -0.00068 0.00000 -0.00021 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00043 -0.00003 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00002 0.00001 0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00005 -0.00008 0.00001 0.00003 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00001 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 -0.00003 -0.00010 0.00000 -0.00008 166 3PX 0.00000 -0.00009 -0.00023 -0.00001 -0.00014 167 3PY 0.00000 0.00000 -0.00003 -0.00001 -0.00002 168 3PZ 0.00000 -0.00005 -0.00005 -0.00001 0.00003 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 0.00000 0.00001 0.00004 0.00000 0.00002 182 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00005 0.00000 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 6 7 8 9 10 6 3S 0.24257 7 3PX 0.00000 0.15244 8 3PY 0.00000 0.00000 0.05655 9 3PZ 0.00000 0.00000 0.00000 0.05868 10 4XX -0.00534 0.00000 0.00000 0.00000 0.00073 11 4YY -0.00179 0.00000 0.00000 0.00000 0.00004 12 4ZZ -0.00003 0.00000 0.00000 0.00000 0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00031 0.00000 -0.00164 0.00000 0.00000 17 2S 0.01110 0.00001 0.02292 0.00004 -0.00038 18 2PX -0.00006 0.02745 -0.00002 0.00000 0.00000 19 2PY 0.03175 -0.00002 0.01795 -0.00006 -0.00085 20 2PZ -0.00003 0.00000 0.00001 0.01205 0.00000 21 3S -0.00582 0.00008 0.01105 0.00000 -0.00087 22 3PX -0.00008 0.04740 0.00000 0.00000 0.00000 23 3PY 0.01116 0.00001 0.00197 -0.00005 -0.00071 24 3PZ 0.00000 0.00000 0.00005 0.01389 0.00000 25 4XX -0.00086 0.00000 -0.00069 0.00000 0.00002 26 4YY 0.00375 0.00000 0.00111 0.00000 -0.00006 27 4ZZ -0.00195 0.00000 -0.00201 0.00000 0.00001 28 4XY 0.00000 0.00134 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00001 0.00000 0.00000 0.00045 0.00000 31 3 C 1S -0.00002 0.00000 0.00009 -0.00010 0.00000 32 2S -0.00097 -0.00016 -0.00212 0.00048 0.00000 33 2PX 0.00001 -0.00115 -0.00029 -0.00016 0.00000 34 2PY -0.00520 0.00001 -0.00537 0.00021 0.00000 35 2PZ 0.00142 0.00000 0.00098 0.00052 0.00000 36 3S -0.00122 -0.00004 -0.00364 -0.00105 0.00003 37 3PX -0.00082 -0.00467 -0.00153 -0.00077 0.00001 38 3PY -0.00696 -0.00018 -0.00225 0.00052 0.00000 39 3PZ 0.00368 -0.00089 0.00241 -0.00063 -0.00002 40 4XX -0.00008 -0.00001 -0.00019 -0.00004 0.00000 41 4YY 0.00043 -0.00002 0.00068 0.00000 0.00000 42 4ZZ -0.00009 0.00006 -0.00015 -0.00003 0.00000 43 4XY 0.00001 0.00004 0.00001 0.00002 0.00000 44 4XZ -0.00002 0.00011 -0.00001 0.00001 0.00000 45 4YZ 0.00015 0.00001 0.00018 0.00002 0.00000 46 4 C 1S 0.00002 0.00002 0.00001 0.00001 0.00000 47 2S -0.00040 -0.00039 -0.00016 -0.00009 0.00000 48 2PX -0.00084 -0.00032 -0.00029 -0.00053 0.00000 49 2PY -0.00020 0.00027 0.00008 -0.00050 0.00000 50 2PZ -0.00065 -0.00045 -0.00068 -0.00002 0.00000 51 3S -0.00459 -0.00191 -0.00192 -0.00073 0.00002 52 3PX -0.00333 -0.00026 -0.00111 -0.00142 0.00001 53 3PY -0.00130 0.00213 -0.00002 -0.00238 0.00000 54 3PZ -0.00228 -0.00074 -0.00175 -0.00008 0.00001 55 4XX -0.00001 0.00003 -0.00005 -0.00002 0.00000 56 4YY 0.00001 -0.00004 0.00003 0.00000 0.00000 57 4ZZ 0.00004 -0.00001 0.00002 0.00005 0.00000 58 4XY 0.00001 0.00001 0.00000 0.00002 0.00000 59 4XZ -0.00003 -0.00001 -0.00002 0.00000 0.00000 60 4YZ -0.00001 0.00000 0.00001 -0.00001 0.00000 61 5 C 1S 0.00002 0.00008 0.00000 0.00004 0.00000 62 2S -0.00046 -0.00133 -0.00005 -0.00050 0.00000 63 2PX 0.00036 0.00046 -0.00007 0.00016 0.00000 64 2PY -0.00002 0.00002 0.00016 -0.00004 0.00000 65 2PZ -0.00158 -0.00194 -0.00018 -0.00097 0.00002 66 3S 0.00233 -0.00899 -0.00022 0.00273 0.00007 67 3PX 0.00138 0.00048 -0.00006 -0.00115 0.00005 68 3PY 0.00008 0.00016 0.00103 -0.00005 0.00000 69 3PZ -0.00181 -0.00168 -0.00026 -0.00110 0.00017 70 4XX -0.00003 -0.00026 -0.00001 0.00014 0.00000 71 4YY -0.00007 0.00000 0.00000 -0.00008 0.00000 72 4ZZ 0.00018 0.00051 0.00002 0.00005 0.00000 73 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 74 4XZ 0.00003 0.00004 0.00000 0.00007 0.00000 75 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 76 6 C 1S 0.00068 0.00020 -0.00043 -0.00045 0.00001 77 2S 0.00509 -0.00054 0.00411 0.01422 -0.00033 78 2PX 0.00102 0.02061 0.00023 0.00477 0.00005 79 2PY 0.01054 -0.00108 0.00111 0.00834 -0.00017 80 2PZ 0.01310 0.00693 0.01451 0.00056 -0.00056 81 3S -0.01426 -0.00300 0.00217 0.01459 -0.00081 82 3PX 0.00058 0.03844 -0.00085 0.00471 -0.00017 83 3PY 0.00431 -0.00161 0.00132 0.00424 -0.00027 84 3PZ 0.00181 0.00619 0.01082 0.00058 -0.00001 85 4XX -0.00036 -0.00030 -0.00048 -0.00003 0.00001 86 4YY -0.00141 -0.00001 -0.00040 -0.00032 0.00000 87 4ZZ 0.00249 0.00070 0.00101 -0.00078 -0.00002 88 4XY 0.00005 0.00020 -0.00001 0.00006 0.00000 89 4XZ 0.00008 0.00092 0.00000 0.00004 0.00000 90 4YZ 0.00035 0.00004 -0.00001 0.00004 -0.00004 91 7 H 1S 0.04366 0.00836 0.00964 0.02281 -0.00036 92 2S 0.03797 0.00837 0.00751 0.01830 0.00032 93 8 H 1S -0.00419 0.00003 -0.00354 0.00025 0.00000 94 2S -0.01678 -0.00035 -0.01382 0.00060 0.00011 95 9 H 1S 0.00014 0.00000 0.00033 -0.00001 0.00000 96 2S 0.00203 -0.00003 0.00371 0.00011 0.00000 97 10 H 1S 0.00005 0.00009 -0.00002 0.00004 0.00000 98 2S 0.00065 0.00183 -0.00036 -0.00007 0.00000 99 11 H 1S -0.00015 -0.00091 -0.00001 -0.00001 0.00000 100 2S -0.00123 -0.00326 -0.00001 -0.00040 0.00000 101 12 H 1S -0.00381 0.00003 -0.00014 -0.00162 0.00000 102 2S -0.01292 0.00035 -0.00242 -0.00509 -0.00001 103 13 H 1S 0.00006 0.00008 0.00004 0.00007 0.00000 104 2S 0.00089 0.00155 0.00039 0.00030 0.00000 105 14 H 1S 0.00001 0.00000 0.00001 0.00001 0.00000 106 2S 0.00029 0.00002 0.00029 0.00017 0.00000 107 15 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 108 2S 0.00001 -0.00020 0.00000 -0.00002 0.00000 109 2PX 0.00001 -0.00019 -0.00001 -0.00002 0.00000 110 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 111 2PZ -0.00004 -0.00010 0.00001 0.00000 0.00000 112 3S 0.00004 -0.00183 -0.00001 -0.00021 0.00000 113 3PX 0.00014 0.00212 0.00008 0.00048 0.00001 114 3PY 0.00011 0.00013 -0.00004 0.00005 0.00000 115 3PZ 0.00004 -0.00071 0.00004 -0.00002 0.00001 116 4XX 0.00001 0.00006 0.00000 0.00002 0.00000 117 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 118 4ZZ -0.00001 -0.00002 0.00000 -0.00001 0.00000 119 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 123 2S -0.00001 -0.00029 -0.00003 -0.00028 0.00000 124 2PX -0.00014 -0.00028 -0.00023 -0.00092 0.00000 125 2PY -0.00010 0.00014 0.00001 0.00000 0.00000 126 2PZ -0.00026 -0.00147 -0.00051 -0.00130 0.00000 127 3S -0.00116 -0.00182 -0.00052 -0.00250 0.00001 128 3PX -0.00084 -0.00017 -0.00125 -0.00394 0.00000 129 3PY -0.00046 0.00164 0.00006 0.00114 0.00000 130 3PZ -0.00117 -0.00552 -0.00149 -0.00458 0.00001 131 4XX 0.00000 -0.00002 -0.00001 -0.00003 0.00000 132 4YY 0.00000 0.00000 0.00001 -0.00001 0.00000 133 4ZZ 0.00001 0.00006 0.00000 0.00006 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 136 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 137 17 C 1S 0.00001 0.00003 0.00000 0.00003 0.00000 138 2S -0.00004 -0.00056 0.00000 -0.00079 0.00000 139 2PX 0.00024 -0.00029 0.00000 -0.00050 0.00000 140 2PY 0.00000 0.00001 0.00013 0.00000 0.00000 141 2PZ 0.00005 -0.00076 -0.00001 -0.00110 0.00000 142 3S 0.00083 -0.00227 0.00000 -0.00201 0.00000 143 3PX 0.00121 -0.00017 -0.00001 -0.00274 -0.00001 144 3PY 0.00001 0.00000 -0.00017 0.00001 0.00000 145 3PZ 0.00046 -0.00357 -0.00001 -0.00251 -0.00005 146 4XX -0.00004 0.00003 0.00000 -0.00007 0.00000 147 4YY 0.00000 -0.00004 0.00000 -0.00003 0.00000 148 4ZZ 0.00009 0.00015 0.00000 0.00023 0.00000 149 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 150 4XZ -0.00001 0.00005 0.00000 0.00008 0.00000 151 4YZ 0.00000 0.00000 -0.00003 0.00000 0.00000 152 18 H 1S -0.00012 -0.00038 0.00000 0.00000 0.00000 153 2S -0.00155 0.00096 -0.00005 -0.00001 0.00001 154 19 H 1S 0.00001 0.00001 0.00001 0.00001 0.00000 155 2S 0.00018 0.00026 0.00028 0.00045 0.00000 156 20 H 1S 0.00002 -0.00006 0.00003 -0.00002 0.00000 157 2S 0.00025 -0.00057 0.00030 -0.00006 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00003 0.00028 0.00001 0.00006 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S -0.00008 -0.00006 0.00000 -0.00010 0.00000 162 2PX 0.00016 -0.00014 -0.00001 0.00015 0.00000 163 2PY 0.00001 -0.00003 0.00000 -0.00002 0.00000 164 2PZ 0.00022 0.00009 -0.00003 0.00023 0.00000 165 3S -0.00046 -0.00062 0.00000 -0.00054 0.00000 166 3PX 0.00141 -0.00053 -0.00007 0.00107 0.00002 167 3PY 0.00005 -0.00033 -0.00005 -0.00016 0.00000 168 3PZ 0.00158 0.00103 -0.00013 0.00108 0.00001 169 4XX 0.00002 -0.00001 0.00000 0.00001 0.00000 170 4YY 0.00000 -0.00004 0.00000 -0.00001 0.00000 171 4ZZ -0.00001 0.00002 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00001 0.00005 0.00000 0.00001 0.00000 174 4YZ 0.00000 -0.00001 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 0.00002 0.00000 177 2PX 0.00001 0.00007 0.00000 0.00004 0.00000 178 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00009 0.00000 0.00001 0.00000 180 3S 0.00013 -0.00011 -0.00001 0.00009 0.00000 181 3PX 0.00010 0.00076 0.00007 0.00045 0.00000 182 3PY 0.00008 -0.00033 -0.00005 -0.00002 0.00000 183 3PZ 0.00000 0.00110 0.00006 0.00018 0.00000 184 4XX 0.00000 -0.00001 0.00000 -0.00001 0.00000 185 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00002 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 11 12 13 14 15 11 4YY 0.00111 12 4ZZ -0.00018 0.00108 13 4XY 0.00000 0.00000 0.00079 14 4XZ 0.00000 0.00000 0.00000 0.00069 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 16 2 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 17 2S 0.00353 -0.00052 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00210 0.00000 0.00000 19 2PY 0.00217 -0.00133 0.00000 0.00000 0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00202 21 3S 0.00379 -0.00197 0.00000 0.00000 -0.00001 22 3PX 0.00000 0.00000 0.00133 0.00000 0.00000 23 3PY 0.00111 -0.00201 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00045 25 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 26 4YY -0.00008 -0.00001 0.00000 0.00000 0.00000 27 4ZZ -0.00001 0.00002 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00008 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 -0.00024 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00000 0.00000 0.00003 33 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 34 2PY 0.00006 0.00000 0.00000 0.00000 0.00008 35 2PZ 0.00002 0.00001 0.00002 0.00000 0.00003 36 3S 0.00011 0.00002 0.00000 0.00001 0.00022 37 3PX 0.00004 -0.00004 0.00018 -0.00003 0.00004 38 3PY 0.00016 0.00005 -0.00002 0.00000 0.00021 39 3PZ -0.00004 0.00012 0.00008 0.00000 0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 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 0.00003 -0.00004 -0.00002 0.00001 -0.00001 52 3PX -0.00001 0.00002 0.00000 0.00000 -0.00003 53 3PY 0.00004 -0.00005 0.00001 -0.00001 0.00000 54 3PZ -0.00001 -0.00001 0.00000 0.00001 -0.00002 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00001 0.00000 63 2PX 0.00000 0.00003 0.00000 0.00003 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00003 0.00000 0.00004 0.00000 66 3S -0.00012 0.00018 0.00000 0.00009 -0.00001 67 3PX -0.00009 0.00022 0.00000 0.00008 -0.00001 68 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 69 3PZ -0.00010 0.00013 0.00000 0.00014 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 -0.00010 -0.00001 -0.00003 -0.00014 77 2S -0.00042 0.00153 0.00015 0.00029 0.00140 78 2PX -0.00005 0.00057 0.00026 0.00082 0.00041 79 2PY -0.00027 0.00186 0.00000 0.00032 -0.00003 80 2PZ -0.00062 -0.00082 0.00043 0.00033 0.00159 81 3S -0.00066 0.00213 0.00006 0.00002 0.00073 82 3PX -0.00021 0.00065 0.00028 0.00054 0.00006 83 3PY -0.00056 0.00083 0.00000 0.00000 0.00004 84 3PZ -0.00030 -0.00105 0.00013 0.00004 0.00009 85 4XX -0.00001 0.00002 0.00000 0.00000 -0.00006 86 4YY 0.00004 -0.00016 0.00000 -0.00005 0.00001 87 4ZZ -0.00010 0.00003 -0.00003 0.00005 -0.00007 88 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 89 4XZ -0.00003 0.00004 -0.00002 -0.00003 -0.00004 90 4YZ 0.00000 -0.00008 0.00000 0.00000 0.00002 91 7 H 1S -0.00080 0.00174 0.00073 0.00149 0.00265 92 2S -0.00129 0.00236 0.00016 0.00026 0.00060 93 8 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 94 2S -0.00015 0.00014 0.00009 0.00000 0.00028 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 101 12 H 1S 0.00008 -0.00002 0.00000 0.00000 0.00006 102 2S 0.00093 -0.00056 0.00001 -0.00002 0.00015 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 -0.00001 0.00000 0.00000 0.00001 128 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 129 3PY 0.00001 -0.00001 0.00000 0.00000 0.00001 130 3PZ 0.00000 0.00002 0.00000 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 142 3S -0.00003 0.00009 0.00000 0.00002 0.00000 143 3PX -0.00004 0.00017 0.00000 0.00003 0.00000 144 3PY 0.00000 0.00000 0.00002 0.00000 -0.00001 145 3PZ -0.00007 0.00023 0.00000 0.00012 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00002 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 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 0.00000 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 -0.00003 -0.00001 -0.00001 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 -0.00002 -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 0.00000 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 16 17 18 19 20 16 2 C 1S 2.05289 17 2S -0.01355 0.32554 18 2PX 0.00000 0.00000 0.36134 19 2PY 0.00000 0.00000 0.00000 0.41359 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39865 21 3S -0.02963 0.19848 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.12768 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07739 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.06969 25 4XX -0.00098 -0.00909 0.00000 0.00000 0.00000 26 4YY -0.00134 -0.00213 0.00000 0.00000 0.00000 27 4ZZ -0.00139 -0.00143 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 -0.00058 -0.00014 -0.00060 -0.00219 32 2S -0.00054 0.01163 0.00213 0.00906 0.03182 33 2PX -0.00017 0.00273 0.01085 0.00109 0.01277 34 2PY -0.00062 0.00887 -0.00003 -0.00056 0.02415 35 2PZ -0.00207 0.03119 0.01617 0.02513 0.03466 36 3S -0.00066 0.01326 0.00051 0.00595 0.03411 37 3PX 0.00000 0.00038 0.02232 0.00035 0.00567 38 3PY -0.00059 0.00682 -0.00096 -0.00045 0.01027 39 3PZ -0.00149 0.01773 0.00858 0.01120 0.00337 40 4XX 0.00001 -0.00053 0.00006 -0.00018 -0.00085 41 4YY 0.00002 -0.00044 -0.00002 -0.00020 -0.00040 42 4ZZ -0.00013 0.00182 0.00075 0.00179 -0.00089 43 4XY -0.00001 0.00014 0.00020 0.00000 0.00040 44 4XZ -0.00003 0.00031 0.00099 0.00021 0.00037 45 4YZ -0.00012 0.00128 0.00039 -0.00002 0.00171 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00004 -0.00009 0.00000 -0.00013 48 2PX 0.00000 -0.00008 0.00003 0.00000 -0.00030 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 -0.00017 -0.00018 0.00000 -0.00030 51 3S 0.00004 -0.00067 -0.00248 0.00001 -0.00126 52 3PX 0.00006 -0.00107 0.00016 0.00002 -0.00337 53 3PY 0.00000 0.00002 0.00004 0.00011 0.00004 54 3PZ 0.00011 -0.00172 -0.00038 -0.00001 -0.00205 55 4XX 0.00000 0.00000 -0.00002 0.00000 0.00001 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00002 0.00006 0.00000 0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 0.00003 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 63 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 64 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 65 2PZ 0.00000 -0.00001 -0.00002 -0.00001 0.00000 66 3S 0.00002 -0.00041 -0.00031 -0.00032 -0.00026 67 3PX 0.00001 -0.00019 -0.00006 -0.00045 0.00009 68 3PY 0.00001 -0.00025 0.00051 0.00007 -0.00088 69 3PZ 0.00001 -0.00018 -0.00015 -0.00032 0.00002 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00010 -0.00002 -0.00031 -0.00004 78 2PX 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 79 2PY 0.00000 -0.00025 -0.00002 -0.00053 -0.00005 80 2PZ 0.00000 -0.00015 -0.00003 -0.00035 -0.00005 81 3S 0.00005 -0.00121 -0.00026 -0.00174 -0.00161 82 3PX 0.00001 -0.00010 -0.00101 -0.00041 -0.00024 83 3PY 0.00007 -0.00142 -0.00031 0.00049 -0.00025 84 3PZ 0.00006 -0.00127 -0.00052 -0.00217 -0.00014 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00003 0.00000 0.00014 0.00001 87 4ZZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 89 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 90 4YZ 0.00000 0.00001 0.00000 0.00010 0.00000 91 7 H 1S 0.00000 -0.00017 -0.00002 -0.00056 -0.00013 92 2S 0.00019 -0.00256 -0.00048 -0.00811 -0.00203 93 8 H 1S -0.00202 0.03150 0.01666 0.02551 0.05635 94 2S -0.00126 0.01251 0.01122 0.01620 0.03734 95 9 H 1S 0.00000 -0.00018 0.00000 -0.00044 -0.00025 96 2S 0.00017 -0.00260 0.00008 -0.00623 -0.00295 97 10 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 98 2S 0.00000 -0.00005 -0.00058 0.00001 0.00013 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00001 0.00014 -0.00002 -0.00003 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00000 0.00051 0.00003 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00013 0.00022 0.00002 0.00020 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00002 -0.00020 0.00000 -0.00001 113 3PX 0.00000 -0.00003 0.00043 0.00002 0.00006 114 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 115 3PZ 0.00000 -0.00002 -0.00020 0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 -0.00001 0.00000 -0.00003 124 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00005 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00003 0.00000 0.00000 -0.00007 127 3S 0.00001 0.00013 -0.00037 0.00000 0.00027 128 3PX 0.00002 -0.00068 -0.00019 0.00000 -0.00179 129 3PY 0.00000 -0.00001 0.00000 -0.00004 -0.00002 130 3PZ 0.00006 -0.00052 -0.00066 0.00000 -0.00017 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 0.00001 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 -0.00003 0.00000 -0.00002 142 3S 0.00000 -0.00022 -0.00022 -0.00006 -0.00059 143 3PX 0.00000 -0.00001 -0.00030 -0.00022 -0.00057 144 3PY 0.00000 -0.00014 0.00037 0.00005 -0.00004 145 3PZ 0.00001 -0.00027 -0.00100 -0.00013 -0.00117 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00042 -0.00003 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00005 -0.00008 0.00000 0.00003 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00002 0.00001 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00001 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 0.00004 0.00000 0.00002 167 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00005 0.00000 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 0.00000 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 -0.00003 -0.00011 0.00000 -0.00008 181 3PX 0.00000 -0.00009 -0.00023 0.00000 -0.00014 182 3PY 0.00000 0.00000 -0.00003 -0.00001 -0.00002 183 3PZ 0.00000 -0.00005 -0.00005 -0.00001 0.00002 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 0.24210 22 3PX 0.00000 0.15217 23 3PY 0.00000 0.00000 0.05652 24 3PZ 0.00000 0.00000 0.00000 0.05815 25 4XX -0.00539 0.00000 0.00000 0.00000 0.00074 26 4YY -0.00166 0.00000 0.00000 0.00000 0.00004 27 4ZZ -0.00012 0.00000 0.00000 0.00000 0.00008 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 0.00068 0.00020 -0.00042 -0.00046 0.00001 32 2S 0.00506 -0.00051 0.00390 0.01439 -0.00033 33 2PX 0.00109 0.02053 0.00023 0.00495 0.00005 34 2PY 0.01011 -0.00107 0.00140 0.00804 -0.00016 35 2PZ 0.01346 0.00714 0.01405 0.00073 -0.00056 36 3S -0.01403 -0.00300 0.00204 0.01482 -0.00080 37 3PX 0.00060 0.03831 -0.00082 0.00481 -0.00018 38 3PY 0.00423 -0.00160 0.00161 0.00414 -0.00026 39 3PZ 0.00192 0.00635 0.01050 0.00047 0.00001 40 4XX -0.00036 -0.00031 -0.00046 -0.00004 0.00001 41 4YY -0.00144 -0.00001 -0.00039 -0.00036 0.00000 42 4ZZ 0.00254 0.00072 0.00099 -0.00076 -0.00002 43 4XY 0.00005 0.00018 -0.00001 0.00006 0.00000 44 4XZ 0.00009 0.00092 0.00000 0.00004 0.00000 45 4YZ 0.00033 0.00004 0.00000 0.00004 -0.00004 46 4 C 1S 0.00002 0.00008 0.00000 0.00004 0.00000 47 2S -0.00046 -0.00133 -0.00003 -0.00053 0.00000 48 2PX 0.00036 0.00047 -0.00004 0.00012 0.00000 49 2PY -0.00001 0.00001 0.00014 -0.00002 0.00000 50 2PZ -0.00158 -0.00195 -0.00009 -0.00102 0.00002 51 3S 0.00228 -0.00893 -0.00011 0.00255 0.00007 52 3PX 0.00139 0.00049 -0.00003 -0.00120 0.00005 53 3PY 0.00004 0.00008 0.00100 -0.00002 0.00000 54 3PZ -0.00181 -0.00162 -0.00014 -0.00119 0.00017 55 4XX -0.00003 -0.00027 0.00000 0.00014 0.00000 56 4YY -0.00007 0.00000 0.00000 -0.00009 0.00000 57 4ZZ 0.00018 0.00051 0.00001 0.00006 0.00000 58 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 59 4XZ 0.00003 0.00003 0.00000 0.00007 0.00000 60 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 61 5 C 1S 0.00002 0.00002 0.00001 0.00001 0.00000 62 2S -0.00040 -0.00038 -0.00017 -0.00009 0.00000 63 2PX -0.00083 -0.00030 -0.00031 -0.00051 0.00000 64 2PY -0.00022 0.00027 0.00009 -0.00051 0.00000 65 2PZ -0.00064 -0.00044 -0.00070 0.00000 0.00000 66 3S -0.00459 -0.00188 -0.00200 -0.00068 0.00002 67 3PX -0.00328 -0.00024 -0.00115 -0.00135 0.00001 68 3PY -0.00138 0.00214 -0.00004 -0.00243 0.00000 69 3PZ -0.00223 -0.00075 -0.00179 -0.00003 0.00001 70 4XX -0.00001 0.00003 -0.00005 -0.00002 0.00000 71 4YY 0.00001 -0.00004 0.00003 0.00000 0.00000 72 4ZZ 0.00004 0.00000 0.00002 0.00005 0.00000 73 4XY 0.00001 0.00001 0.00000 0.00002 0.00000 74 4XZ -0.00003 -0.00001 -0.00002 0.00000 0.00000 75 4YZ -0.00001 0.00000 0.00001 -0.00001 0.00000 76 6 C 1S -0.00002 0.00000 0.00009 -0.00010 0.00000 77 2S -0.00097 -0.00015 -0.00214 0.00049 0.00000 78 2PX 0.00002 -0.00116 -0.00026 -0.00015 0.00000 79 2PY -0.00521 0.00003 -0.00550 0.00031 0.00000 80 2PZ 0.00142 0.00001 0.00106 0.00041 0.00000 81 3S -0.00123 -0.00005 -0.00369 -0.00096 0.00003 82 3PX -0.00076 -0.00465 -0.00144 -0.00068 0.00001 83 3PY -0.00696 -0.00017 -0.00231 0.00061 0.00001 84 3PZ 0.00362 -0.00082 0.00241 -0.00078 -0.00002 85 4XX -0.00008 0.00000 -0.00019 -0.00004 0.00000 86 4YY 0.00044 -0.00002 0.00070 0.00000 0.00000 87 4ZZ -0.00010 0.00006 -0.00016 -0.00003 0.00000 88 4XY 0.00001 0.00004 0.00000 0.00002 0.00000 89 4XZ -0.00002 0.00011 -0.00001 0.00001 0.00000 90 4YZ 0.00014 0.00001 0.00017 0.00002 0.00000 91 7 H 1S -0.00419 0.00002 -0.00352 0.00024 0.00000 92 2S -0.01676 -0.00038 -0.01370 0.00052 0.00011 93 8 H 1S 0.04363 0.00819 0.01023 0.02239 -0.00037 94 2S 0.03791 0.00822 0.00798 0.01796 0.00029 95 9 H 1S -0.00381 0.00003 -0.00012 -0.00165 0.00000 96 2S -0.01289 0.00037 -0.00236 -0.00519 -0.00001 97 10 H 1S -0.00015 -0.00091 -0.00001 -0.00001 0.00000 98 2S -0.00122 -0.00330 -0.00001 -0.00037 -0.00001 99 11 H 1S 0.00005 0.00009 -0.00002 0.00004 0.00000 100 2S 0.00065 0.00181 -0.00035 -0.00005 0.00000 101 12 H 1S 0.00014 0.00000 0.00033 -0.00001 0.00000 102 2S 0.00203 -0.00003 0.00374 0.00009 0.00000 103 13 H 1S 0.00001 0.00000 0.00001 0.00001 0.00000 104 2S 0.00029 0.00002 0.00030 0.00015 0.00000 105 14 H 1S 0.00006 0.00008 0.00003 0.00007 0.00000 106 2S 0.00089 0.00156 0.00034 0.00033 0.00000 107 15 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00020 0.00000 -0.00002 0.00000 109 2PX 0.00001 -0.00019 -0.00001 -0.00002 0.00000 110 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 111 2PZ -0.00003 -0.00010 0.00001 0.00000 0.00000 112 3S 0.00003 -0.00180 -0.00001 -0.00021 0.00000 113 3PX 0.00011 0.00210 0.00007 0.00046 0.00001 114 3PY 0.00011 0.00012 -0.00004 0.00005 0.00000 115 3PZ 0.00004 -0.00070 0.00004 -0.00002 0.00001 116 4XX 0.00001 0.00005 0.00000 0.00002 0.00000 117 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 118 4ZZ -0.00001 -0.00002 0.00000 -0.00001 0.00000 119 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00001 0.00003 0.00000 0.00003 0.00000 123 2S -0.00004 -0.00056 0.00000 -0.00078 0.00000 124 2PX 0.00024 -0.00029 0.00000 -0.00049 0.00000 125 2PY 0.00000 -0.00001 0.00013 0.00000 0.00000 126 2PZ 0.00006 -0.00074 0.00001 -0.00108 0.00000 127 3S 0.00085 -0.00218 -0.00001 -0.00190 0.00000 128 3PX 0.00121 -0.00017 0.00001 -0.00271 -0.00001 129 3PY -0.00001 -0.00001 -0.00014 -0.00002 0.00000 130 3PZ 0.00050 -0.00349 0.00001 -0.00242 -0.00006 131 4XX -0.00004 0.00003 0.00000 -0.00007 0.00000 132 4YY 0.00000 -0.00003 0.00000 -0.00003 0.00000 133 4ZZ 0.00009 0.00014 0.00000 0.00022 0.00000 134 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 135 4XZ -0.00001 0.00005 0.00000 0.00008 0.00000 136 4YZ 0.00000 0.00000 -0.00003 0.00000 0.00000 137 17 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 138 2S -0.00001 -0.00029 -0.00003 -0.00027 0.00000 139 2PX -0.00014 -0.00028 -0.00023 -0.00089 0.00000 140 2PY -0.00010 0.00013 0.00001 0.00001 0.00000 141 2PZ -0.00025 -0.00143 -0.00050 -0.00123 0.00000 142 3S -0.00110 -0.00183 -0.00053 -0.00242 0.00001 143 3PX -0.00082 -0.00023 -0.00126 -0.00380 0.00000 144 3PY -0.00046 0.00165 0.00009 0.00112 0.00000 145 3PZ -0.00110 -0.00547 -0.00149 -0.00436 0.00001 146 4XX 0.00000 -0.00002 -0.00001 -0.00002 0.00000 147 4YY 0.00000 0.00000 0.00001 -0.00001 0.00000 148 4ZZ 0.00001 0.00006 0.00000 0.00006 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 151 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 152 18 H 1S -0.00011 -0.00038 0.00000 0.00000 0.00000 153 2S -0.00151 0.00094 -0.00005 -0.00001 0.00001 154 19 H 1S 0.00002 -0.00006 0.00003 -0.00003 0.00000 155 2S 0.00023 -0.00057 0.00028 -0.00008 0.00000 156 20 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 157 2S 0.00017 0.00026 0.00028 0.00042 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00003 0.00027 0.00001 0.00006 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00001 -0.00001 0.00001 0.00002 0.00000 162 2PX 0.00001 0.00006 0.00000 0.00004 0.00000 163 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00008 0.00000 0.00001 0.00000 165 3S 0.00013 -0.00011 0.00000 0.00009 0.00000 166 3PX 0.00008 0.00075 0.00006 0.00042 0.00000 167 3PY 0.00007 -0.00031 -0.00005 -0.00002 0.00000 168 3PZ -0.00001 0.00106 0.00005 0.00016 0.00000 169 4XX 0.00000 -0.00001 0.00000 -0.00001 0.00000 170 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00002 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 -0.00008 -0.00006 0.00000 -0.00010 0.00000 177 2PX 0.00015 -0.00014 -0.00001 0.00015 0.00000 178 2PY 0.00001 -0.00003 -0.00001 -0.00002 0.00000 179 2PZ 0.00022 0.00009 -0.00003 0.00023 0.00000 180 3S -0.00043 -0.00065 -0.00001 -0.00053 0.00000 181 3PX 0.00139 -0.00052 -0.00007 0.00104 0.00002 182 3PY 0.00003 -0.00032 -0.00006 -0.00016 0.00000 183 3PZ 0.00159 0.00103 -0.00013 0.00108 0.00001 184 4XX 0.00002 -0.00001 0.00000 0.00001 0.00000 185 4YY 0.00000 -0.00004 0.00000 -0.00001 0.00000 186 4ZZ -0.00001 0.00002 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00001 0.00005 0.00000 0.00002 0.00000 189 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00110 27 4ZZ -0.00017 0.00108 28 4XY 0.00000 0.00000 0.00079 29 4XZ 0.00000 0.00000 0.00000 0.00068 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00135 31 3 C 1S 0.00001 -0.00011 -0.00001 -0.00003 -0.00013 32 2S -0.00045 0.00159 0.00015 0.00031 0.00134 33 2PX -0.00006 0.00061 0.00024 0.00082 0.00040 34 2PY -0.00022 0.00181 0.00000 0.00032 -0.00001 35 2PZ -0.00070 -0.00078 0.00043 0.00037 0.00157 36 3S -0.00074 0.00221 0.00006 0.00003 0.00070 37 3PX -0.00021 0.00068 0.00027 0.00055 0.00005 38 3PY -0.00053 0.00080 0.00001 0.00000 0.00005 39 3PZ -0.00038 -0.00104 0.00013 0.00004 0.00009 40 4XX -0.00001 0.00002 0.00000 0.00000 -0.00006 41 4YY 0.00004 -0.00015 0.00000 -0.00005 0.00001 42 4ZZ -0.00009 0.00002 -0.00003 0.00005 -0.00007 43 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 44 4XZ -0.00003 0.00004 -0.00001 -0.00003 -0.00004 45 4YZ 0.00000 -0.00008 0.00000 -0.00001 0.00001 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00001 0.00000 0.00001 0.00000 48 2PX 0.00000 0.00003 0.00000 0.00003 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00003 0.00000 0.00004 0.00000 51 3S -0.00012 0.00017 0.00000 0.00009 0.00000 52 3PX -0.00008 0.00022 0.00000 0.00008 0.00000 53 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 54 3PZ -0.00010 0.00012 0.00000 0.00014 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00003 -0.00004 -0.00002 0.00001 -0.00001 67 3PX -0.00001 0.00002 0.00000 0.00000 -0.00003 68 3PY 0.00004 -0.00005 0.00001 -0.00001 0.00000 69 3PZ -0.00001 -0.00001 0.00000 0.00001 -0.00002 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00002 0.00000 0.00000 0.00000 0.00003 78 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 79 2PY 0.00006 -0.00001 0.00000 0.00000 0.00008 80 2PZ 0.00002 0.00001 0.00002 0.00000 0.00003 81 3S 0.00013 0.00002 0.00000 0.00001 0.00022 82 3PX 0.00004 -0.00004 0.00018 -0.00003 0.00004 83 3PY 0.00017 0.00004 -0.00001 0.00000 0.00021 84 3PZ -0.00003 0.00011 0.00007 0.00000 0.00003 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 92 2S -0.00018 0.00016 0.00009 0.00000 0.00029 93 8 H 1S -0.00074 0.00163 0.00076 0.00143 0.00275 94 2S -0.00115 0.00226 0.00017 0.00025 0.00063 95 9 H 1S 0.00008 -0.00002 0.00000 0.00000 0.00006 96 2S 0.00091 -0.00055 0.00001 -0.00002 0.00016 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 0.00001 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 127 3S -0.00003 0.00009 0.00000 0.00002 0.00000 128 3PX -0.00003 0.00017 0.00000 0.00003 0.00000 129 3PY 0.00000 0.00000 0.00002 0.00000 -0.00001 130 3PZ -0.00007 0.00024 0.00000 0.00012 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00001 -0.00001 0.00000 0.00000 0.00001 143 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 144 3PY 0.00001 -0.00001 0.00000 0.00000 0.00001 145 3PZ 0.00000 0.00002 -0.00001 0.00001 0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00002 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 181 3PX 0.00000 -0.00003 -0.00001 -0.00001 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 -0.00002 -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 31 32 33 34 35 31 3 C 1S 2.05507 32 2S -0.01315 0.32426 33 2PX 0.00000 0.00000 0.35668 34 2PY 0.00000 0.00000 0.00000 0.40908 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38859 36 3S -0.03715 0.23663 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10866 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07770 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10004 40 4XX -0.00095 -0.00833 0.00000 0.00000 0.00000 41 4YY -0.00144 0.00100 0.00000 0.00000 0.00000 42 4ZZ -0.00106 -0.00560 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 -0.00021 -0.00061 -0.00025 -0.00049 47 2S -0.00021 0.00528 0.01185 0.00441 0.00962 48 2PX -0.00078 0.01587 0.01344 0.00973 0.02138 49 2PY -0.00020 0.00403 0.00934 -0.00059 0.00494 50 2PZ -0.00050 0.00958 0.01912 0.00571 0.00448 51 3S 0.00040 0.00566 0.01252 0.01054 0.01402 52 3PX -0.00075 0.01244 0.00106 0.00599 0.01258 53 3PY -0.00022 0.00177 0.00647 0.00048 0.00262 54 3PZ -0.00043 0.00768 0.01267 0.00348 -0.00203 55 4XX -0.00002 0.00043 -0.00068 0.00044 0.00106 56 4YY 0.00000 -0.00018 -0.00019 -0.00007 -0.00014 57 4ZZ -0.00001 0.00009 0.00071 0.00013 -0.00050 58 4XY -0.00003 0.00055 0.00037 0.00003 0.00066 59 4XZ -0.00007 0.00117 0.00071 0.00064 0.00013 60 4YZ -0.00002 0.00035 0.00066 0.00002 0.00010 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00002 -0.00003 -0.00009 -0.00002 63 2PX 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 64 2PY 0.00000 -0.00012 -0.00014 -0.00029 -0.00005 65 2PZ 0.00000 -0.00002 -0.00002 -0.00002 0.00000 66 3S -0.00001 -0.00051 0.00047 -0.00378 -0.00073 67 3PX -0.00001 -0.00031 -0.00002 -0.00008 -0.00030 68 3PY 0.00009 -0.00236 -0.00087 -0.00484 -0.00082 69 3PZ 0.00000 -0.00026 -0.00005 -0.00040 0.00008 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00002 0.00000 -0.00007 0.00000 78 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 79 2PY 0.00000 -0.00007 0.00000 -0.00022 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 81 3S 0.00007 -0.00086 0.00000 -0.00124 -0.00001 82 3PX 0.00000 0.00000 -0.00154 0.00002 0.00000 83 3PY 0.00012 -0.00068 -0.00001 0.00105 -0.00002 84 3PZ 0.00000 -0.00001 0.00000 -0.00002 -0.00096 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00013 0.00001 0.00018 0.00034 93 8 H 1S 0.00000 -0.00020 -0.00008 0.00000 -0.00061 94 2S 0.00025 -0.00354 -0.00131 0.00001 -0.00954 95 9 H 1S -0.00196 0.03102 0.00190 0.09567 0.00092 96 2S -0.00121 0.01271 0.00093 0.06337 0.00012 97 10 H 1S 0.00000 -0.00019 -0.00043 -0.00001 -0.00004 98 2S 0.00017 -0.00328 -0.00749 -0.00009 -0.00023 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00006 0.00022 0.00011 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00008 0.00001 0.00016 0.00016 105 14 H 1S 0.00000 -0.00013 -0.00007 0.00000 -0.00045 106 2S 0.00017 -0.00248 -0.00004 -0.00012 -0.00797 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00003 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 -0.00015 0.00031 0.00004 0.00014 124 2PX 0.00000 0.00009 0.00247 0.00049 0.00148 125 2PY 0.00000 -0.00003 0.00033 -0.00001 0.00012 126 2PZ 0.00000 0.00016 0.00211 0.00026 0.00081 127 3S 0.00017 0.00015 0.00385 0.00141 0.00024 128 3PX 0.00010 -0.00148 0.00538 0.00170 0.00665 129 3PY 0.00001 -0.00058 0.00196 0.00028 0.00136 130 3PZ 0.00001 0.00116 0.00817 0.00104 0.00090 131 4XX 0.00000 0.00004 0.00008 0.00003 0.00012 132 4YY 0.00000 0.00000 -0.00002 0.00000 -0.00001 133 4ZZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 134 4XY 0.00000 0.00001 0.00003 0.00000 0.00002 135 4XZ 0.00000 0.00005 0.00017 0.00003 0.00006 136 4YZ 0.00000 0.00001 0.00002 0.00000 0.00001 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00001 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00035 -0.00013 -0.00076 0.00005 143 3PX 0.00001 -0.00034 -0.00007 -0.00022 -0.00041 144 3PY 0.00000 -0.00018 0.00014 -0.00047 0.00035 145 3PZ 0.00001 -0.00040 -0.00014 -0.00017 0.00003 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00001 0.00006 0.00001 -0.00002 154 19 H 1S 0.00000 -0.00003 -0.00005 0.00000 -0.00009 155 2S 0.00005 -0.00077 -0.00180 0.00001 -0.00279 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00005 0.00005 0.00007 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 -0.00002 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 -0.00008 -0.00044 0.00000 0.00000 181 3PX 0.00001 -0.00035 -0.00205 -0.00004 -0.00017 182 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 183 3PZ 0.00000 -0.00004 -0.00037 -0.00001 0.00008 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 0.30934 37 3PX 0.00000 0.12004 38 3PY 0.00000 0.00000 0.05814 39 3PZ 0.00000 0.00000 0.00000 0.09910 40 4XX -0.00587 0.00000 0.00000 0.00000 0.00133 41 4YY 0.00243 0.00000 0.00000 0.00000 -0.00015 42 4ZZ -0.00534 0.00000 0.00000 0.00000 0.00006 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 0.00006 -0.00019 -0.00022 -0.00030 -0.00003 47 2S 0.00383 0.00514 0.00308 0.00486 0.00066 48 2PX 0.01246 0.00077 0.00131 0.01006 -0.00074 49 2PY 0.00285 0.00516 -0.00140 0.00261 0.00052 50 2PZ 0.01147 0.00666 0.00182 -0.00159 0.00111 51 3S -0.00802 -0.00203 0.00642 0.00885 0.00177 52 3PX 0.00591 -0.00479 0.00073 0.00734 -0.00062 53 3PY -0.00026 0.00534 -0.00020 0.00075 0.00049 54 3PZ 0.00703 0.00685 0.00070 -0.00234 0.00098 55 4XX 0.00138 -0.00131 0.00053 0.00143 0.00006 56 4YY -0.00036 0.00012 -0.00038 -0.00035 -0.00004 57 4ZZ -0.00050 0.00151 -0.00009 -0.00087 -0.00009 58 4XY 0.00020 0.00002 0.00016 0.00017 -0.00004 59 4XZ 0.00050 0.00003 0.00005 -0.00002 -0.00006 60 4YZ 0.00018 0.00015 0.00008 0.00000 0.00001 61 5 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 62 2S -0.00030 -0.00024 -0.00096 -0.00048 0.00000 63 2PX 0.00033 -0.00002 0.00137 -0.00069 0.00000 64 2PY -0.00121 -0.00104 -0.00111 -0.00083 -0.00001 65 2PZ -0.00025 -0.00017 0.00049 0.00006 0.00000 66 3S -0.00181 0.00281 -0.00725 -0.00385 -0.00008 67 3PX 0.00125 0.00057 0.00246 -0.00135 0.00000 68 3PY -0.00449 -0.00043 -0.00409 -0.00216 -0.00018 69 3PZ -0.00090 -0.00020 0.00019 0.00058 -0.00002 70 4XX -0.00003 0.00010 0.00000 -0.00004 0.00000 71 4YY 0.00003 -0.00011 0.00005 0.00003 0.00000 72 4ZZ 0.00002 -0.00007 -0.00003 0.00003 0.00000 73 4XY 0.00002 0.00001 0.00000 0.00006 0.00000 74 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 75 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 76 6 C 1S 0.00007 0.00000 0.00012 0.00000 0.00000 77 2S -0.00087 0.00000 -0.00069 0.00001 0.00000 78 2PX 0.00000 -0.00154 0.00001 0.00000 0.00000 79 2PY -0.00127 -0.00002 0.00099 0.00002 0.00000 80 2PZ 0.00001 0.00000 0.00002 -0.00097 0.00000 81 3S -0.00477 -0.00002 -0.00167 -0.00001 0.00000 82 3PX 0.00002 -0.00778 0.00003 0.00000 0.00000 83 3PY -0.00174 -0.00003 0.00461 -0.00002 0.00000 84 3PZ 0.00001 0.00000 0.00002 -0.00399 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00002 0.00000 -0.00002 0.00000 0.00000 87 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 88 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 91 7 H 1S 0.00010 0.00001 0.00005 0.00020 0.00000 92 2S 0.00160 -0.00001 0.00094 0.00241 0.00000 93 8 H 1S -0.00359 0.00019 -0.00006 -0.00361 0.00001 94 2S -0.01379 0.00031 -0.00014 -0.01512 0.00035 95 9 H 1S 0.04260 0.00018 0.04360 0.00061 -0.00104 96 2S 0.02145 -0.00068 0.04313 -0.00034 -0.00212 97 10 H 1S -0.00061 -0.00520 0.00029 -0.00020 0.00014 98 2S 0.00001 -0.01867 0.00079 0.00086 0.00097 99 11 H 1S -0.00003 0.00022 -0.00013 0.00003 0.00000 100 2S -0.00017 0.00194 -0.00028 0.00019 0.00000 101 12 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 102 2S 0.00023 0.00004 -0.00008 0.00002 0.00000 103 13 H 1S 0.00005 0.00000 -0.00004 0.00008 0.00000 104 2S 0.00060 -0.00024 -0.00001 0.00117 0.00001 105 14 H 1S -0.00287 0.00049 -0.00003 -0.00298 -0.00001 106 2S -0.01185 0.00440 -0.00034 -0.01442 -0.00036 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 -0.00001 0.00000 0.00000 0.00000 109 2PX 0.00003 -0.00001 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 112 3S 0.00007 0.00007 -0.00002 -0.00001 0.00000 113 3PX -0.00009 0.00000 -0.00013 -0.00001 0.00000 114 3PY -0.00007 0.00026 0.00000 -0.00001 0.00000 115 3PZ 0.00001 0.00003 0.00001 0.00019 0.00000 116 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00008 0.00003 -0.00002 -0.00013 0.00000 123 2S -0.00034 0.00016 0.00039 0.00133 0.00003 124 2PX 0.00053 0.00645 0.00113 0.00667 0.00007 125 2PY -0.00006 0.00089 -0.00006 0.00121 0.00003 126 2PZ 0.00255 0.00771 0.00127 0.00152 0.00009 127 3S 0.00410 0.00625 0.00235 0.00441 0.00020 128 3PX -0.00060 0.00647 0.00181 0.01266 0.00044 129 3PY -0.00027 0.00365 -0.00008 0.00266 0.00015 130 3PZ 0.00600 0.01304 0.00203 -0.00052 0.00030 131 4XX 0.00069 0.00049 0.00023 0.00070 0.00000 132 4YY -0.00017 -0.00020 -0.00004 -0.00018 0.00000 133 4ZZ -0.00028 -0.00009 -0.00012 -0.00015 0.00000 134 4XY 0.00000 0.00005 0.00004 0.00006 0.00000 135 4XZ 0.00017 0.00031 0.00007 0.00008 0.00000 136 4YZ 0.00003 0.00009 0.00001 0.00000 0.00000 137 17 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 138 2S -0.00011 -0.00025 -0.00011 -0.00019 0.00000 139 2PX 0.00010 -0.00023 0.00042 0.00000 0.00000 140 2PY -0.00012 -0.00054 0.00002 -0.00056 0.00000 141 2PZ -0.00007 -0.00049 0.00021 0.00000 0.00000 142 3S -0.00138 -0.00087 -0.00091 -0.00035 0.00000 143 3PX 0.00016 -0.00076 0.00097 -0.00078 -0.00001 144 3PY -0.00099 0.00133 -0.00036 0.00004 0.00002 145 3PZ -0.00052 -0.00144 0.00058 -0.00004 0.00002 146 4XX 0.00000 -0.00002 0.00003 0.00000 0.00000 147 4YY 0.00002 0.00002 0.00001 0.00001 0.00000 148 4ZZ -0.00001 0.00000 -0.00003 -0.00001 0.00000 149 4XY 0.00000 0.00006 0.00002 0.00006 0.00000 150 4XZ 0.00001 -0.00002 0.00001 -0.00001 0.00000 151 4YZ 0.00002 0.00007 0.00003 0.00001 0.00000 152 18 H 1S 0.00002 0.00001 0.00001 -0.00001 0.00000 153 2S 0.00056 0.00048 0.00036 -0.00025 0.00000 154 19 H 1S -0.00115 -0.00150 0.00002 -0.00075 0.00000 155 2S -0.00619 -0.00766 0.00009 -0.00734 -0.00006 156 20 H 1S 0.00001 0.00004 0.00000 0.00003 0.00000 157 2S 0.00020 0.00070 0.00005 0.00076 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00004 -0.00004 -0.00002 0.00000 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 0.00000 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 -0.00007 0.00002 -0.00008 -0.00002 0.00000 166 3PX -0.00004 0.00023 -0.00020 0.00001 0.00000 167 3PY -0.00008 0.00006 0.00001 0.00001 0.00000 168 3PZ -0.00001 0.00002 -0.00004 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 0.00000 0.00000 176 2S 0.00008 -0.00011 0.00003 -0.00007 0.00000 177 2PX -0.00069 -0.00171 -0.00009 -0.00031 0.00000 178 2PY -0.00002 0.00003 -0.00003 -0.00001 0.00000 179 2PZ -0.00021 -0.00028 -0.00003 0.00018 0.00000 180 3S -0.00054 -0.00148 0.00008 -0.00050 0.00000 181 3PX -0.00565 -0.00912 -0.00051 -0.00168 0.00009 182 3PY -0.00014 0.00017 -0.00021 -0.00005 0.00000 183 3PZ -0.00144 -0.00167 -0.00014 0.00165 0.00001 184 4XX -0.00001 0.00018 0.00000 0.00003 0.00000 185 4YY 0.00003 -0.00005 0.00000 0.00001 0.00000 186 4ZZ 0.00001 -0.00005 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00003 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 0.00180 42 4ZZ -0.00025 0.00133 43 4XY 0.00000 0.00000 0.00045 44 4XZ 0.00000 0.00000 0.00000 0.00091 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 46 4 C 1S 0.00001 0.00000 -0.00003 -0.00006 -0.00002 47 2S -0.00027 0.00001 0.00046 0.00104 0.00037 48 2PX -0.00030 0.00028 0.00037 0.00057 0.00068 49 2PY -0.00006 0.00018 0.00004 0.00058 0.00002 50 2PZ -0.00020 -0.00054 0.00059 0.00009 0.00014 51 3S -0.00154 0.00022 0.00022 0.00071 0.00024 52 3PX -0.00067 0.00062 0.00002 0.00002 0.00020 53 3PY -0.00036 0.00009 0.00010 0.00017 0.00003 54 3PZ -0.00042 -0.00069 0.00014 0.00000 -0.00002 55 4XX -0.00003 -0.00009 -0.00002 0.00001 0.00000 56 4YY 0.00002 -0.00003 0.00000 -0.00004 0.00000 57 4ZZ -0.00003 0.00004 -0.00002 0.00001 -0.00001 58 4XY 0.00000 -0.00001 0.00000 0.00001 0.00000 59 4XZ -0.00002 0.00000 0.00003 0.00002 0.00000 60 4YZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00006 0.00000 0.00003 -0.00001 0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00029 -0.00007 0.00005 0.00000 0.00002 67 3PX -0.00001 -0.00002 0.00000 0.00000 0.00001 68 3PY 0.00059 -0.00009 0.00012 -0.00006 0.00005 69 3PZ 0.00002 0.00000 0.00001 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00002 0.00001 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 83 3PY -0.00002 -0.00002 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00002 0.00001 0.00000 0.00000 0.00000 93 8 H 1S -0.00001 0.00008 0.00000 0.00003 0.00000 94 2S -0.00034 0.00042 0.00000 0.00011 -0.00003 95 9 H 1S 0.00731 -0.00118 0.00022 0.00002 0.00012 96 2S 0.00667 -0.00265 0.00004 0.00001 0.00003 97 10 H 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 98 2S -0.00013 -0.00022 -0.00003 -0.00003 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00009 0.00000 0.00003 0.00000 106 2S -0.00014 0.00097 -0.00001 0.00001 -0.00002 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 0.00001 0.00001 0.00005 0.00001 124 2PX -0.00002 0.00003 0.00003 0.00016 0.00003 125 2PY 0.00000 0.00001 0.00000 0.00004 0.00000 126 2PZ -0.00001 -0.00001 0.00003 0.00005 0.00001 127 3S -0.00021 0.00008 0.00004 0.00019 0.00001 128 3PX -0.00027 0.00021 0.00004 0.00027 0.00009 129 3PY 0.00000 -0.00004 0.00000 0.00008 -0.00001 130 3PZ -0.00009 -0.00001 0.00006 0.00007 0.00001 131 4XX 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00003 0.00000 0.00000 0.00002 0.00001 143 3PX -0.00001 0.00006 0.00001 0.00004 0.00001 144 3PY 0.00004 -0.00005 0.00000 -0.00003 0.00000 145 3PZ -0.00001 0.00002 0.00001 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 155 2S -0.00002 0.00017 0.00000 0.00006 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 2.05107 47 2S -0.01175 0.30656 48 2PX 0.00000 0.00000 0.39614 49 2PY 0.00000 0.00000 0.00000 0.38339 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39978 51 3S -0.03496 0.23238 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10642 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09884 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10137 55 4XX -0.00133 -0.00169 0.00000 0.00000 0.00000 56 4YY -0.00122 -0.00383 0.00000 0.00000 0.00000 57 4ZZ -0.00138 -0.00081 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 C 1S 0.00000 -0.00015 0.00000 -0.00115 0.00000 62 2S -0.00015 0.00395 0.00001 0.02418 0.00001 63 2PX 0.00000 -0.00001 0.00034 0.00000 0.00000 64 2PY -0.00115 0.02420 0.00000 0.07986 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00001 0.00029 66 3S 0.00036 0.00296 0.00001 0.02769 0.00001 67 3PX 0.00000 -0.00001 -0.00176 0.00000 0.00000 68 3PY -0.00136 0.01984 -0.00003 0.03357 -0.00002 69 3PZ 0.00000 -0.00002 0.00000 0.00001 -0.00112 70 4XX 0.00000 -0.00025 0.00000 -0.00065 0.00000 71 4YY -0.00012 0.00268 0.00000 0.00261 0.00000 72 4ZZ 0.00000 -0.00024 0.00000 -0.00066 0.00000 73 4XY 0.00000 0.00000 0.00116 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00002 -0.00003 -0.00012 -0.00002 78 2PX 0.00000 -0.00003 -0.00002 -0.00014 -0.00002 79 2PY 0.00000 -0.00009 -0.00003 -0.00028 -0.00002 80 2PZ 0.00000 -0.00002 -0.00002 -0.00005 -0.00001 81 3S 0.00000 -0.00030 0.00033 -0.00119 -0.00026 82 3PX 0.00000 -0.00025 -0.00004 -0.00104 -0.00019 83 3PY 0.00004 -0.00094 0.00140 -0.00108 0.00050 84 3PZ 0.00003 -0.00050 -0.00072 -0.00084 0.00005 85 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 86 4YY 0.00000 0.00001 0.00000 0.00005 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00008 0.00017 0.00002 0.00024 95 9 H 1S 0.00000 -0.00013 -0.00018 -0.00029 -0.00008 96 2S 0.00017 -0.00246 -0.00312 -0.00455 -0.00129 97 10 H 1S -0.00154 0.02612 0.07401 0.00930 0.01105 98 2S -0.00059 0.00986 0.04984 0.00574 0.00745 99 11 H 1S 0.00000 -0.00013 -0.00013 -0.00032 -0.00003 100 2S 0.00014 -0.00243 -0.00145 -0.00473 -0.00045 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00007 0.00003 0.00030 0.00002 103 13 H 1S 0.00000 -0.00012 0.00000 -0.00035 -0.00014 104 2S 0.00011 -0.00196 -0.00007 -0.00513 -0.00182 105 14 H 1S -0.00159 0.02648 0.00079 0.01085 0.08427 106 2S -0.00054 0.00952 0.00065 0.00703 0.05762 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 -0.00001 -0.00003 0.00000 0.00000 124 2PX 0.00000 -0.00004 -0.00012 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 127 3S 0.00001 -0.00044 -0.00118 0.00001 -0.00012 128 3PX 0.00005 -0.00055 -0.00093 -0.00001 -0.00002 129 3PY 0.00000 -0.00001 -0.00006 -0.00006 0.00000 130 3PZ 0.00000 -0.00012 -0.00032 0.00000 -0.00007 131 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00010 -0.00022 -0.00005 0.00002 143 3PX 0.00002 -0.00052 -0.00068 -0.00006 0.00005 144 3PY 0.00000 0.00004 -0.00009 -0.00001 -0.00002 145 3PZ 0.00000 -0.00004 -0.00006 -0.00003 -0.00004 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 155 2S 0.00000 -0.00014 -0.00003 0.00003 0.00021 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00002 0.00000 -0.00002 -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 0.00000 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 0.00001 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 51 52 53 54 55 51 3S 0.32328 52 3PX 0.00000 0.09187 53 3PY 0.00000 0.00000 0.08651 54 3PZ 0.00000 0.00000 0.00000 0.08277 55 4XX -0.00013 0.00000 0.00000 0.00000 0.00155 56 4YY -0.00339 0.00000 0.00000 0.00000 -0.00013 57 4ZZ -0.00053 0.00000 0.00000 0.00000 -0.00020 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 C 1S 0.00036 0.00000 -0.00135 0.00000 0.00000 62 2S 0.00293 0.00001 0.01975 0.00002 -0.00025 63 2PX -0.00001 -0.00179 0.00003 0.00000 0.00000 64 2PY 0.02770 0.00000 0.03351 -0.00001 -0.00065 65 2PZ -0.00001 0.00000 0.00003 -0.00113 0.00000 66 3S -0.01004 0.00001 0.01422 0.00003 -0.00143 67 3PX -0.00001 -0.00507 0.00003 0.00000 0.00000 68 3PY 0.01436 -0.00003 0.01387 -0.00003 -0.00149 69 3PZ -0.00002 0.00000 0.00003 -0.00276 0.00000 70 4XX -0.00142 0.00000 -0.00148 0.00000 0.00000 71 4YY 0.00398 0.00000 0.00189 0.00000 -0.00001 72 4ZZ -0.00074 0.00000 -0.00133 0.00000 0.00000 73 4XY 0.00000 0.00080 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00073 0.00000 76 6 C 1S -0.00001 -0.00001 0.00009 0.00000 0.00000 77 2S -0.00051 -0.00032 -0.00232 -0.00029 0.00000 78 2PX 0.00045 -0.00004 -0.00089 -0.00007 0.00000 79 2PY -0.00371 -0.00009 -0.00466 -0.00043 0.00000 80 2PZ -0.00076 -0.00032 -0.00086 0.00007 0.00000 81 3S -0.00179 0.00126 -0.00442 -0.00095 -0.00003 82 3PX 0.00275 0.00052 -0.00044 -0.00023 0.00011 83 3PY -0.00707 0.00251 -0.00392 0.00018 0.00000 84 3PZ -0.00397 -0.00142 -0.00220 0.00055 -0.00004 85 4XX -0.00008 0.00000 -0.00017 -0.00002 0.00000 86 4YY 0.00029 -0.00001 0.00057 0.00003 0.00000 87 4ZZ -0.00007 -0.00002 -0.00009 0.00000 0.00000 88 4XY 0.00005 0.00000 0.00013 0.00001 0.00000 89 4XZ 0.00001 0.00000 -0.00006 0.00000 0.00000 90 4YZ 0.00002 0.00001 0.00006 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 -0.00004 -0.00001 -0.00008 0.00000 93 8 H 1S 0.00007 0.00011 0.00002 0.00009 0.00000 94 2S 0.00132 0.00150 0.00017 0.00150 0.00000 95 9 H 1S -0.00442 -0.00228 -0.00115 -0.00101 -0.00001 96 2S -0.01646 -0.00730 -0.00499 -0.00301 -0.00023 97 10 H 1S 0.03166 0.05137 0.00691 0.00619 0.00432 98 2S 0.00500 0.05253 0.00591 0.00615 0.00500 99 11 H 1S -0.00223 -0.00151 -0.00185 -0.00009 -0.00001 100 2S -0.01000 -0.00409 -0.00616 -0.00081 -0.00007 101 12 H 1S 0.00008 0.00000 0.00025 0.00001 0.00000 102 2S 0.00144 0.00013 0.00311 0.00012 0.00000 103 13 H 1S -0.00152 -0.00001 -0.00260 -0.00139 0.00000 104 2S -0.00338 -0.00013 -0.00794 -0.00430 0.00026 105 14 H 1S 0.03040 0.00051 0.00712 0.05389 -0.00096 106 2S 0.00041 0.00072 0.00695 0.05511 -0.00315 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00002 -0.00002 0.00001 0.00000 0.00000 113 3PX 0.00001 0.00000 0.00000 0.00001 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00003 0.00007 0.00000 0.00000 0.00000 123 2S -0.00065 -0.00112 0.00001 -0.00005 0.00000 124 2PX -0.00090 -0.00035 0.00006 -0.00004 0.00003 125 2PY -0.00002 -0.00002 -0.00013 0.00000 0.00000 126 2PZ -0.00008 -0.00016 0.00000 -0.00017 0.00000 127 3S -0.00313 -0.00437 0.00010 -0.00030 0.00017 128 3PX -0.00331 -0.00051 0.00012 -0.00008 0.00046 129 3PY -0.00007 -0.00011 -0.00039 -0.00001 0.00001 130 3PZ -0.00057 -0.00068 0.00001 -0.00067 0.00007 131 4XX 0.00000 0.00012 0.00000 0.00003 0.00000 132 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00002 -0.00001 0.00000 -0.00001 0.00000 134 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 135 4XZ 0.00001 0.00001 0.00000 -0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00004 0.00001 0.00000 0.00001 0.00000 139 2PX -0.00082 -0.00028 -0.00002 0.00007 0.00000 140 2PY 0.00006 -0.00002 -0.00003 0.00001 0.00000 141 2PZ -0.00008 -0.00001 0.00001 -0.00006 0.00000 142 3S -0.00135 -0.00030 -0.00043 0.00014 0.00000 143 3PX -0.00523 -0.00104 0.00028 0.00029 0.00003 144 3PY 0.00088 -0.00018 -0.00010 -0.00006 0.00000 145 3PZ -0.00056 -0.00009 -0.00001 -0.00037 0.00000 146 4XX -0.00002 0.00002 0.00001 0.00000 0.00000 147 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 148 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 149 4XY -0.00001 0.00000 0.00001 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 154 19 H 1S -0.00038 -0.00022 -0.00007 -0.00025 0.00000 155 2S -0.00179 0.00048 0.00010 -0.00015 -0.00009 156 20 H 1S 0.00002 -0.00001 0.00000 -0.00001 0.00000 157 2S 0.00058 -0.00018 -0.00004 -0.00020 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 0.00001 0.00001 0.00001 0.00000 0.00000 166 3PX 0.00008 0.00002 0.00002 0.00001 0.00000 167 3PY 0.00001 0.00003 0.00001 0.00000 0.00000 168 3PZ -0.00001 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 0.00006 0.00018 0.00002 0.00000 0.00000 181 3PX 0.00020 0.00014 0.00004 0.00005 0.00000 182 3PY -0.00003 -0.00003 0.00001 0.00000 0.00000 183 3PZ -0.00003 -0.00002 0.00000 0.00008 0.00000 184 4XX 0.00000 -0.00001 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 56 57 58 59 60 56 4YY 0.00128 57 4ZZ -0.00011 0.00158 58 4XY 0.00000 0.00000 0.00088 59 4XZ 0.00000 0.00000 0.00000 0.00072 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00092 61 5 C 1S -0.00012 0.00000 0.00000 0.00000 0.00000 62 2S 0.00268 -0.00024 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00116 0.00000 0.00000 64 2PY 0.00261 -0.00066 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00118 66 3S 0.00399 -0.00074 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00080 0.00000 0.00000 68 3PY 0.00188 -0.00133 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00073 70 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 71 4YY -0.00003 -0.00002 0.00000 0.00000 0.00000 72 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00014 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00016 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00001 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00001 0.00000 0.00001 79 2PY 0.00001 0.00000 0.00002 0.00000 0.00001 80 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 81 3S 0.00002 0.00002 0.00002 0.00000 0.00004 82 3PX -0.00012 -0.00007 0.00001 0.00000 0.00005 83 3PY 0.00005 -0.00003 0.00000 0.00002 0.00002 84 3PZ 0.00003 0.00004 0.00006 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 95 9 H 1S 0.00005 -0.00001 0.00003 0.00000 0.00001 96 2S 0.00067 -0.00014 0.00006 -0.00005 0.00003 97 10 H 1S -0.00084 -0.00082 0.00154 0.00143 0.00020 98 2S -0.00160 -0.00222 0.00035 0.00031 0.00005 99 11 H 1S 0.00003 0.00000 0.00006 0.00000 0.00001 100 2S -0.00006 0.00021 0.00028 -0.00001 0.00005 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 103 13 H 1S 0.00002 0.00000 0.00000 0.00000 0.00007 104 2S -0.00015 -0.00009 0.00001 0.00000 0.00033 105 14 H 1S -0.00083 0.00566 0.00001 0.00008 0.00184 106 2S -0.00132 0.00602 0.00000 0.00001 0.00042 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00002 -0.00003 0.00000 0.00001 0.00000 128 3PX -0.00010 -0.00012 0.00000 0.00002 0.00000 129 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 130 3PZ -0.00001 -0.00001 0.00000 -0.00002 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX -0.00002 0.00001 0.00001 0.00001 0.00000 144 3PY 0.00001 -0.00001 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00001 0.00005 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 61 62 63 64 65 61 5 C 1S 2.05107 62 2S -0.01175 0.30655 63 2PX 0.00000 0.00000 0.39612 64 2PY 0.00000 0.00000 0.00000 0.38355 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.39969 66 3S -0.03498 0.23253 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10640 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09896 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10134 70 4XX -0.00133 -0.00171 0.00000 0.00000 0.00000 71 4YY -0.00122 -0.00378 0.00000 0.00000 0.00000 72 4ZZ -0.00137 -0.00084 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00021 -0.00079 -0.00019 -0.00051 77 2S -0.00021 0.00529 0.01602 0.00371 0.00974 78 2PX -0.00062 0.01196 0.01386 0.00878 0.01967 79 2PY -0.00024 0.00410 0.00913 -0.00064 0.00538 80 2PZ -0.00050 0.00980 0.02196 0.00461 0.00477 81 3S 0.00007 0.00382 0.01257 0.00257 0.01163 82 3PX -0.00019 0.00516 0.00090 0.00489 0.00689 83 3PY -0.00021 0.00288 0.00112 -0.00130 0.00172 84 3PZ -0.00031 0.00499 0.01028 0.00246 -0.00154 85 4XX -0.00003 0.00068 -0.00074 0.00050 0.00115 86 4YY 0.00001 -0.00028 -0.00032 -0.00005 -0.00023 87 4ZZ -0.00001 0.00002 0.00031 0.00018 -0.00055 88 4XY -0.00003 0.00043 0.00036 0.00006 0.00056 89 4XZ -0.00007 0.00107 0.00061 0.00055 0.00010 90 4YZ -0.00002 0.00035 0.00065 0.00003 0.00014 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00008 0.00017 0.00001 0.00024 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00007 0.00003 0.00030 0.00001 97 10 H 1S 0.00000 -0.00013 -0.00014 -0.00032 -0.00002 98 2S 0.00014 -0.00243 -0.00150 -0.00473 -0.00041 99 11 H 1S -0.00154 0.02613 0.07352 0.00949 0.01135 100 2S -0.00059 0.00987 0.04951 0.00587 0.00764 101 12 H 1S 0.00000 -0.00013 -0.00019 -0.00028 -0.00009 102 2S 0.00017 -0.00246 -0.00318 -0.00441 -0.00135 103 13 H 1S -0.00159 0.02647 0.00084 0.01165 0.08342 104 2S -0.00054 0.00949 0.00069 0.00756 0.05706 105 14 H 1S 0.00000 -0.00012 0.00000 -0.00034 -0.00014 106 2S 0.00011 -0.00196 -0.00006 -0.00506 -0.00191 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 -0.00001 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 -0.00010 -0.00022 -0.00005 0.00003 128 3PX 0.00002 -0.00053 -0.00069 -0.00006 0.00006 129 3PY 0.00000 0.00004 -0.00009 -0.00001 -0.00002 130 3PZ 0.00000 -0.00004 -0.00007 -0.00003 -0.00004 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 139 2PX 0.00000 -0.00004 -0.00012 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 142 3S 0.00001 -0.00044 -0.00119 0.00001 -0.00012 143 3PX 0.00005 -0.00054 -0.00090 -0.00001 -0.00002 144 3PY 0.00000 -0.00001 -0.00006 -0.00006 0.00000 145 3PZ 0.00000 -0.00012 -0.00033 0.00000 -0.00007 146 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00002 0.00000 -0.00001 -0.00003 156 20 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 157 2S 0.00000 -0.00014 -0.00003 0.00004 0.00021 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 0.00001 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 66 67 68 69 70 66 3S 0.32425 67 3PX 0.00000 0.09186 68 3PY 0.00000 0.00000 0.08665 69 3PZ 0.00000 0.00000 0.00000 0.08279 70 4XX -0.00015 0.00000 0.00000 0.00000 0.00154 71 4YY -0.00334 0.00000 0.00000 0.00000 -0.00013 72 4ZZ -0.00055 0.00000 0.00000 0.00000 -0.00020 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00040 -0.00075 -0.00020 -0.00044 -0.00002 77 2S 0.00568 0.01252 0.00156 0.00781 0.00044 78 2PX 0.01277 0.00125 0.00605 0.01302 -0.00068 79 2PY 0.00995 0.00560 0.00074 0.00327 0.00042 80 2PZ 0.01436 0.01290 0.00243 -0.00197 0.00109 81 3S -0.00826 0.00585 -0.00035 0.00704 0.00141 82 3PX -0.00200 -0.00473 0.00503 0.00704 -0.00129 83 3PY 0.00601 0.00058 -0.00006 0.00062 0.00050 84 3PZ 0.00900 0.00743 0.00068 -0.00234 0.00146 85 4XX 0.00179 -0.00062 0.00047 0.00102 0.00006 86 4YY -0.00158 -0.00072 -0.00034 -0.00045 -0.00003 87 4ZZ 0.00025 0.00065 0.00009 -0.00069 -0.00009 88 4XY 0.00020 0.00002 0.00012 0.00013 -0.00002 89 4XZ 0.00073 0.00002 0.00016 -0.00001 0.00001 90 4YZ 0.00023 0.00019 0.00004 -0.00002 0.00000 91 7 H 1S 0.00007 0.00012 0.00001 0.00009 0.00000 92 2S 0.00132 0.00151 0.00014 0.00152 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00001 -0.00004 -0.00001 -0.00008 0.00000 95 9 H 1S 0.00008 0.00000 0.00025 0.00000 0.00000 96 2S 0.00144 0.00011 0.00314 0.00011 0.00000 97 10 H 1S -0.00224 -0.00155 -0.00183 -0.00008 -0.00001 98 2S -0.01013 -0.00418 -0.00616 -0.00074 -0.00006 99 11 H 1S 0.03163 0.05104 0.00708 0.00638 0.00424 100 2S 0.00476 0.05224 0.00609 0.00632 0.00493 101 12 H 1S -0.00441 -0.00231 -0.00108 -0.00104 0.00000 102 2S -0.01647 -0.00740 -0.00474 -0.00313 -0.00023 103 13 H 1S 0.03042 0.00055 0.00764 0.05332 -0.00096 104 2S 0.00040 0.00077 0.00746 0.05456 -0.00313 105 14 H 1S -0.00151 -0.00001 -0.00254 -0.00145 0.00000 106 2S -0.00333 -0.00010 -0.00780 -0.00449 0.00026 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00002 -0.00002 0.00001 0.00000 0.00000 113 3PX 0.00001 0.00000 0.00000 0.00001 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 -0.00005 0.00001 0.00000 0.00001 0.00000 124 2PX -0.00085 -0.00029 -0.00003 0.00007 0.00000 125 2PY 0.00006 -0.00002 -0.00003 0.00001 0.00000 126 2PZ -0.00009 -0.00002 0.00001 -0.00006 0.00000 127 3S -0.00141 -0.00033 -0.00046 0.00016 0.00000 128 3PX -0.00538 -0.00106 0.00026 0.00032 0.00003 129 3PY 0.00091 -0.00016 -0.00010 -0.00006 0.00000 130 3PZ -0.00061 -0.00011 -0.00001 -0.00038 0.00001 131 4XX -0.00002 0.00002 0.00001 0.00000 0.00000 132 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 133 4ZZ 0.00001 0.00001 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 C 1S 0.00003 0.00007 0.00000 0.00000 0.00000 138 2S -0.00066 -0.00114 0.00001 -0.00005 0.00000 139 2PX -0.00092 -0.00039 0.00006 -0.00003 0.00003 140 2PY -0.00002 -0.00002 -0.00013 0.00000 0.00000 141 2PZ -0.00008 -0.00017 0.00000 -0.00017 0.00000 142 3S -0.00319 -0.00448 0.00010 -0.00029 0.00017 143 3PX -0.00337 -0.00054 0.00012 -0.00006 0.00046 144 3PY -0.00007 -0.00011 -0.00041 -0.00001 0.00001 145 3PZ -0.00059 -0.00071 0.00001 -0.00067 0.00007 146 4XX 0.00000 0.00012 0.00000 0.00003 0.00000 147 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 148 4ZZ 0.00003 -0.00001 0.00000 -0.00001 0.00000 149 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 150 4XZ 0.00001 0.00001 0.00000 -0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00002 0.00000 0.00000 -0.00002 0.00000 154 19 H 1S 0.00002 -0.00001 0.00000 -0.00001 0.00000 155 2S 0.00061 -0.00018 -0.00003 -0.00021 0.00001 156 20 H 1S -0.00038 -0.00022 -0.00007 -0.00025 0.00000 157 2S -0.00175 0.00049 0.00009 -0.00017 -0.00009 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 0.00001 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 0.00006 0.00018 0.00002 0.00000 0.00000 166 3PX 0.00020 0.00015 0.00004 0.00005 0.00000 167 3PY -0.00003 -0.00003 0.00000 0.00000 0.00000 168 3PZ -0.00003 -0.00002 0.00000 0.00008 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 0.00001 0.00001 0.00001 0.00000 0.00000 181 3PX 0.00009 0.00003 0.00002 0.00000 0.00000 182 3PY 0.00001 0.00003 0.00001 0.00000 0.00000 183 3PZ -0.00001 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 71 72 73 74 75 71 4YY 0.00126 72 4ZZ -0.00011 0.00155 73 4XY 0.00000 0.00000 0.00088 74 4XZ 0.00000 0.00000 0.00000 0.00074 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00094 76 6 C 1S 0.00000 -0.00001 -0.00003 -0.00007 -0.00002 77 2S -0.00019 0.00011 0.00052 0.00120 0.00033 78 2PX -0.00022 0.00074 0.00036 0.00075 0.00062 79 2PY -0.00005 0.00013 0.00005 0.00061 0.00003 80 2PZ -0.00016 -0.00051 0.00063 0.00015 0.00011 81 3S -0.00039 -0.00048 0.00019 0.00052 0.00017 82 3PX 0.00007 0.00153 0.00002 0.00003 0.00014 83 3PY -0.00035 -0.00009 0.00018 0.00004 0.00009 84 3PZ -0.00038 -0.00088 0.00016 -0.00002 0.00000 85 4XX -0.00004 -0.00009 -0.00004 -0.00006 0.00002 86 4YY 0.00002 -0.00003 0.00000 -0.00002 0.00000 87 4ZZ -0.00002 0.00004 -0.00001 0.00000 -0.00002 88 4XY 0.00000 -0.00002 0.00000 0.00003 0.00000 89 4XZ -0.00004 0.00001 0.00001 0.00002 -0.00001 90 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 97 10 H 1S 0.00003 0.00000 0.00006 0.00000 0.00001 98 2S -0.00006 0.00021 0.00028 -0.00001 0.00005 99 11 H 1S -0.00083 -0.00082 0.00156 0.00146 0.00021 100 2S -0.00158 -0.00218 0.00035 0.00032 0.00005 101 12 H 1S 0.00005 -0.00001 0.00003 0.00000 0.00001 102 2S 0.00066 -0.00014 0.00007 -0.00005 0.00004 103 13 H 1S -0.00081 0.00552 0.00001 0.00009 0.00196 104 2S -0.00125 0.00591 0.00001 0.00001 0.00044 105 14 H 1S 0.00002 0.00000 0.00000 0.00000 0.00007 106 2S -0.00016 -0.00007 0.00001 0.00000 0.00033 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 0.00000 0.00000 0.00000 0.00000 128 3PX -0.00002 0.00001 0.00001 0.00001 0.00000 129 3PY 0.00001 -0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00002 -0.00003 0.00000 0.00001 0.00000 143 3PX -0.00010 -0.00012 0.00000 0.00002 0.00000 144 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 145 3PZ -0.00001 -0.00001 0.00000 -0.00002 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 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 0.00005 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 76 77 78 79 80 76 6 C 1S 2.05509 77 2S -0.01315 0.32428 78 2PX 0.00000 0.00000 0.35666 79 2PY 0.00000 0.00000 0.00000 0.40963 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.38797 81 3S -0.03719 0.23674 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.10816 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07806 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.10001 85 4XX -0.00096 -0.00829 0.00000 0.00000 0.00000 86 4YY -0.00144 0.00101 0.00000 0.00000 0.00000 87 4ZZ -0.00106 -0.00565 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00020 -0.00008 0.00000 -0.00061 92 2S 0.00025 -0.00354 -0.00132 0.00000 -0.00951 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00013 0.00001 0.00019 0.00033 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00002 0.00000 0.00006 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00006 0.00022 0.00011 0.00000 99 11 H 1S 0.00000 -0.00019 -0.00043 -0.00001 -0.00004 100 2S 0.00018 -0.00329 -0.00745 -0.00007 -0.00024 101 12 H 1S -0.00196 0.03100 0.00213 0.09571 0.00066 102 2S -0.00120 0.01263 0.00105 0.06336 0.00001 103 13 H 1S 0.00000 -0.00013 -0.00007 0.00000 -0.00045 104 2S 0.00017 -0.00247 -0.00005 -0.00009 -0.00799 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00008 0.00001 0.00015 0.00017 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00003 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 -0.00001 0.00000 124 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00001 126 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00037 -0.00013 -0.00078 0.00005 128 3PX 0.00001 -0.00035 -0.00007 -0.00020 -0.00043 129 3PY 0.00000 -0.00018 0.00015 -0.00048 0.00035 130 3PZ 0.00001 -0.00043 -0.00014 -0.00018 0.00004 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00016 0.00032 0.00004 0.00015 139 2PX 0.00000 0.00009 0.00252 0.00048 0.00154 140 2PY 0.00000 -0.00003 0.00032 -0.00002 0.00012 141 2PZ 0.00000 0.00017 0.00219 0.00026 0.00086 142 3S 0.00017 0.00013 0.00381 0.00139 0.00026 143 3PX 0.00010 -0.00151 0.00531 0.00164 0.00678 144 3PY 0.00001 -0.00059 0.00191 0.00031 0.00136 145 3PZ 0.00001 0.00115 0.00829 0.00101 0.00096 146 4XX 0.00000 0.00004 0.00008 0.00003 0.00013 147 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00001 148 4ZZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 149 4XY 0.00000 0.00001 0.00003 0.00000 0.00002 150 4XZ 0.00000 0.00005 0.00018 0.00003 0.00007 151 4YZ 0.00000 0.00001 0.00002 0.00000 0.00001 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00001 0.00006 0.00001 -0.00002 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00001 0.00005 0.00005 0.00007 156 20 H 1S 0.00000 -0.00003 -0.00005 0.00000 -0.00009 157 2S 0.00005 -0.00076 -0.00180 0.00002 -0.00281 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 -0.00002 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 -0.00008 -0.00044 0.00000 0.00000 166 3PX 0.00001 -0.00035 -0.00206 -0.00004 -0.00017 167 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 168 3PZ 0.00000 -0.00004 -0.00037 -0.00001 0.00008 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 81 82 83 84 85 81 3S 0.31050 82 3PX 0.00000 0.11921 83 3PY 0.00000 0.00000 0.05870 84 3PZ 0.00000 0.00000 0.00000 0.09923 85 4XX -0.00585 0.00000 0.00000 0.00000 0.00133 86 4YY 0.00245 0.00000 0.00000 0.00000 -0.00015 87 4ZZ -0.00540 0.00000 0.00000 0.00000 0.00006 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00359 0.00019 -0.00008 -0.00358 0.00001 92 2S -0.01381 0.00029 -0.00021 -0.01500 0.00035 93 8 H 1S 0.00010 0.00000 0.00005 0.00019 0.00000 94 2S 0.00160 -0.00002 0.00101 0.00236 0.00000 95 9 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 96 2S 0.00023 0.00003 -0.00009 0.00003 0.00000 97 10 H 1S -0.00003 0.00022 -0.00013 0.00003 0.00000 98 2S -0.00017 0.00199 -0.00029 0.00020 0.00000 99 11 H 1S -0.00061 -0.00515 0.00026 -0.00019 0.00014 100 2S 0.00003 -0.01841 0.00072 0.00087 0.00097 101 12 H 1S 0.04260 0.00024 0.04378 0.00047 -0.00104 102 2S 0.02131 -0.00070 0.04319 -0.00035 -0.00212 103 13 H 1S -0.00288 0.00048 -0.00003 -0.00298 -0.00001 104 2S -0.01190 0.00436 -0.00028 -0.01445 -0.00036 105 14 H 1S 0.00005 0.00000 -0.00004 0.00008 0.00000 106 2S 0.00060 -0.00025 -0.00004 0.00119 0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 109 2PX 0.00003 -0.00001 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 112 3S 0.00006 0.00006 -0.00002 -0.00001 0.00000 113 3PX -0.00010 0.00002 -0.00014 -0.00001 0.00000 114 3PY -0.00007 0.00027 0.00000 0.00000 0.00000 115 3PZ 0.00001 0.00002 0.00000 0.00019 0.00000 116 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 123 2S -0.00011 -0.00027 -0.00011 -0.00021 0.00000 124 2PX 0.00011 -0.00024 0.00044 0.00001 0.00000 125 2PY -0.00012 -0.00055 0.00003 -0.00060 0.00000 126 2PZ -0.00008 -0.00053 0.00023 0.00000 0.00000 127 3S -0.00138 -0.00089 -0.00086 -0.00038 0.00000 128 3PX 0.00017 -0.00077 0.00103 -0.00082 -0.00001 129 3PY -0.00097 0.00137 -0.00034 0.00002 0.00002 130 3PZ -0.00054 -0.00151 0.00064 -0.00002 0.00002 131 4XX 0.00000 -0.00003 0.00003 0.00000 0.00000 132 4YY 0.00002 0.00002 0.00001 0.00001 0.00000 133 4ZZ -0.00001 0.00000 -0.00003 -0.00001 0.00000 134 4XY 0.00000 0.00006 0.00002 0.00006 0.00000 135 4XZ 0.00001 -0.00002 0.00002 -0.00001 0.00000 136 4YZ 0.00002 0.00008 0.00003 0.00002 0.00000 137 17 C 1S 0.00008 0.00003 -0.00002 -0.00013 0.00000 138 2S -0.00035 0.00013 0.00038 0.00136 0.00003 139 2PX 0.00056 0.00640 0.00112 0.00679 0.00007 140 2PY -0.00010 0.00086 -0.00004 0.00120 0.00003 141 2PZ 0.00263 0.00779 0.00126 0.00162 0.00009 142 3S 0.00409 0.00602 0.00228 0.00444 0.00021 143 3PX -0.00064 0.00627 0.00175 0.01274 0.00044 144 3PY -0.00032 0.00352 -0.00003 0.00263 0.00014 145 3PZ 0.00611 0.01308 0.00199 -0.00042 0.00031 146 4XX 0.00071 0.00049 0.00023 0.00072 0.00000 147 4YY -0.00017 -0.00021 -0.00004 -0.00019 0.00000 148 4ZZ -0.00029 -0.00007 -0.00012 -0.00015 0.00000 149 4XY 0.00000 0.00005 0.00005 0.00006 0.00000 150 4XZ 0.00018 0.00031 0.00007 0.00008 0.00000 151 4YZ 0.00003 0.00009 0.00001 0.00000 0.00000 152 18 H 1S 0.00002 0.00001 0.00002 -0.00001 0.00000 153 2S 0.00058 0.00048 0.00037 -0.00025 0.00000 154 19 H 1S 0.00001 0.00004 -0.00001 0.00003 0.00000 155 2S 0.00020 0.00071 0.00003 0.00080 0.00000 156 20 H 1S -0.00118 -0.00149 0.00004 -0.00075 0.00000 157 2S -0.00632 -0.00760 0.00017 -0.00736 -0.00006 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00004 -0.00004 -0.00002 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00009 -0.00011 0.00003 -0.00007 0.00000 162 2PX -0.00071 -0.00170 -0.00009 -0.00031 0.00000 163 2PY -0.00002 0.00003 -0.00003 -0.00001 0.00000 164 2PZ -0.00022 -0.00027 -0.00003 0.00019 0.00000 165 3S -0.00052 -0.00148 0.00009 -0.00050 0.00000 166 3PX -0.00577 -0.00904 -0.00051 -0.00171 0.00009 167 3PY -0.00013 0.00017 -0.00027 -0.00005 0.00000 168 3PZ -0.00149 -0.00164 -0.00014 0.00170 0.00002 169 4XX -0.00001 0.00017 0.00000 0.00003 0.00000 170 4YY 0.00003 -0.00005 0.00000 0.00001 0.00000 171 4ZZ 0.00001 -0.00005 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00003 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 -0.00001 0.00001 -0.00001 0.00000 0.00000 177 2PX -0.00001 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 -0.00007 0.00002 -0.00008 -0.00002 0.00000 181 3PX -0.00005 0.00023 -0.00022 0.00001 0.00000 182 3PY -0.00008 0.00005 0.00001 0.00001 0.00000 183 3PZ -0.00001 0.00002 -0.00005 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 86 87 88 89 90 86 4YY 0.00181 87 4ZZ -0.00025 0.00133 88 4XY 0.00000 0.00000 0.00046 89 4XZ 0.00000 0.00000 0.00000 0.00092 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00069 91 7 H 1S -0.00001 0.00008 0.00000 0.00003 -0.00001 92 2S -0.00035 0.00044 0.00000 0.00011 -0.00004 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00001 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 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 -0.00001 0.00000 0.00000 99 11 H 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 100 2S -0.00013 -0.00022 -0.00002 -0.00003 0.00000 101 12 H 1S 0.00731 -0.00118 0.00026 0.00001 0.00008 102 2S 0.00668 -0.00266 0.00005 0.00001 0.00002 103 13 H 1S 0.00000 0.00009 0.00000 0.00003 0.00000 104 2S -0.00013 0.00096 -0.00001 0.00001 -0.00002 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 0.00003 0.00000 0.00000 0.00002 0.00001 128 3PX -0.00001 0.00006 0.00001 0.00004 0.00001 129 3PY 0.00004 -0.00005 0.00000 -0.00003 0.00000 130 3PZ -0.00001 0.00002 0.00001 0.00002 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00001 0.00001 0.00001 0.00006 0.00001 139 2PX -0.00002 0.00003 0.00003 0.00017 0.00003 140 2PY 0.00000 0.00001 0.00000 0.00004 0.00000 141 2PZ -0.00001 -0.00001 0.00003 0.00005 0.00002 142 3S -0.00021 0.00008 0.00004 0.00020 0.00001 143 3PX -0.00029 0.00022 0.00004 0.00028 0.00009 144 3PY 0.00000 -0.00003 0.00000 0.00008 -0.00001 145 3PZ -0.00009 -0.00001 0.00006 0.00008 0.00001 146 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 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 -0.00002 0.00017 0.00000 0.00006 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 91 92 93 94 95 91 7 H 1S 0.21712 92 2S 0.11560 0.16504 93 8 H 1S -0.00001 -0.00091 0.21715 94 2S -0.00091 -0.00539 0.11561 0.16509 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00094 0.21683 96 2S 0.00000 -0.00014 -0.00099 -0.00544 0.11459 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 -0.00003 -0.00017 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 101 12 H 1S -0.00001 -0.00094 0.00000 0.00000 0.00000 102 2S -0.00100 -0.00545 0.00000 -0.00013 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00017 0.00000 0.00002 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 0.00002 0.00000 -0.00017 -0.00042 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00001 -0.00011 -0.00001 -0.00011 0.00000 113 3PX 0.00000 0.00003 0.00000 0.00003 0.00000 114 3PY 0.00001 0.00009 0.00001 0.00009 0.00000 115 3PZ -0.00003 -0.00015 -0.00003 -0.00015 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 0.00001 -0.00001 124 2PX 0.00000 0.00000 0.00000 0.00003 -0.00002 125 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 126 2PZ 0.00000 0.00000 0.00000 0.00011 -0.00001 127 3S 0.00000 0.00016 -0.00001 -0.00023 -0.00070 128 3PX 0.00000 -0.00005 0.00003 0.00048 -0.00084 129 3PY 0.00000 0.00015 0.00001 0.00019 0.00028 130 3PZ 0.00001 0.00015 -0.00003 0.00003 -0.00021 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00001 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00011 0.00000 0.00000 0.00000 142 3S -0.00001 -0.00023 0.00000 0.00016 0.00002 143 3PX 0.00003 0.00047 0.00000 -0.00005 0.00000 144 3PY 0.00001 0.00017 0.00001 0.00016 0.00004 145 3PZ -0.00003 0.00002 0.00001 0.00015 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00003 0.00000 0.00003 0.00000 153 2S 0.00011 0.00086 0.00011 0.00085 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 155 2S 0.00000 0.00001 0.00000 -0.00014 -0.00017 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00014 0.00000 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 -0.00001 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 0.00019 0.00000 -0.00001 0.00000 166 3PX -0.00001 0.00003 0.00000 -0.00001 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 168 3PZ -0.00003 -0.00011 0.00000 -0.00002 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 -0.00001 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 -0.00001 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 -0.00001 0.00000 0.00019 -0.00001 181 3PX 0.00000 -0.00001 -0.00001 0.00002 -0.00004 182 3PY 0.00000 0.00001 0.00000 0.00000 -0.00001 183 3PZ 0.00000 -0.00002 -0.00003 -0.00012 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 -0.00001 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 2S 0.16286 97 10 H 1S -0.00012 0.21404 98 2S -0.00048 0.11476 0.16516 99 11 H 1S 0.00000 -0.00006 -0.00202 0.21403 100 2S -0.00011 -0.00202 -0.00715 0.11468 0.16489 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00017 102 2S 0.00000 0.00000 -0.00011 -0.00012 -0.00051 103 13 H 1S 0.00000 0.00000 0.00039 -0.00049 -0.00777 104 2S -0.00017 0.00045 0.00412 -0.00856 -0.02593 105 14 H 1S -0.00031 -0.00049 -0.00778 0.00000 0.00039 106 2S -0.00062 -0.00857 -0.02601 0.00045 0.00411 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00002 0.00000 0.00000 0.00000 0.00000 113 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 114 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 123 2S -0.00029 0.00000 0.00002 0.00000 0.00000 124 2PX -0.00079 0.00000 0.00013 0.00000 0.00001 125 2PY -0.00074 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00038 0.00000 0.00002 0.00000 0.00000 127 3S -0.00444 0.00001 0.00055 0.00000 0.00004 128 3PX -0.00352 0.00004 0.00133 0.00000 0.00030 129 3PY 0.00062 0.00001 0.00012 0.00000 0.00002 130 3PZ -0.00153 0.00001 0.00027 0.00000 0.00005 131 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00008 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 -0.00001 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00000 0.00000 0.00000 0.00002 139 2PX 0.00000 0.00000 0.00001 0.00000 0.00013 140 2PY 0.00006 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 142 3S 0.00056 0.00000 0.00004 0.00002 0.00055 143 3PX 0.00005 0.00000 0.00030 0.00004 0.00132 144 3PY 0.00059 0.00000 0.00002 0.00001 0.00012 145 3PZ 0.00002 0.00000 0.00005 0.00001 0.00028 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00001 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00025 0.00000 0.00000 0.00000 0.00000 155 2S 0.00021 -0.00001 -0.00029 0.00000 0.00002 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00005 0.00000 0.00002 -0.00001 -0.00028 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 -0.00001 166 3PX -0.00001 0.00000 0.00000 0.00000 -0.00003 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 0.00007 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00003 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00007 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 180 3S 0.00055 0.00000 -0.00001 0.00000 0.00000 181 3PX 0.00027 0.00000 -0.00003 0.00000 0.00000 182 3PY 0.00042 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00011 0.00000 0.00000 0.00000 0.00000 184 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 185 4YY -0.00001 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 101 102 103 104 105 101 12 H 1S 0.21683 102 2S 0.11456 0.16294 103 13 H 1S -0.00001 -0.00031 0.21598 104 2S -0.00042 -0.00059 0.11858 0.17437 105 14 H 1S 0.00000 0.00000 -0.00004 -0.00182 0.21599 106 2S 0.00000 -0.00017 -0.00182 -0.00870 0.11859 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 113 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 0.00001 0.00000 0.00003 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00009 -0.00001 125 2PY 0.00000 0.00006 0.00000 -0.00002 0.00000 126 2PZ 0.00000 0.00001 0.00000 -0.00002 0.00000 127 3S 0.00002 0.00058 0.00002 0.00042 -0.00044 128 3PX 0.00000 0.00005 0.00002 0.00096 -0.00046 129 3PY 0.00004 0.00061 -0.00004 -0.00066 -0.00014 130 3PZ -0.00001 0.00002 -0.00001 -0.00015 0.00009 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 -0.00001 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 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 138 2S -0.00001 -0.00030 0.00000 -0.00010 0.00000 139 2PX -0.00002 -0.00081 -0.00001 -0.00056 0.00000 140 2PY -0.00002 -0.00077 0.00000 0.00001 0.00000 141 2PZ -0.00001 -0.00040 0.00000 0.00017 0.00000 142 3S -0.00073 -0.00454 -0.00045 -0.00212 0.00002 143 3PX -0.00087 -0.00357 -0.00045 -0.00191 0.00002 144 3PY 0.00029 0.00064 -0.00015 -0.00059 -0.00004 145 3PZ -0.00022 -0.00159 0.00009 0.00054 -0.00001 146 4XX 0.00000 -0.00005 0.00000 -0.00005 0.00000 147 4YY 0.00000 0.00009 0.00000 0.00001 0.00000 148 4ZZ 0.00000 -0.00002 0.00000 0.00001 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 -0.00001 0.00000 0.00002 0.00000 151 4YZ 0.00000 0.00003 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 155 2S 0.00000 -0.00005 -0.00002 -0.00050 0.00077 156 20 H 1S -0.00001 -0.00027 0.00000 0.00059 0.00000 157 2S -0.00019 0.00015 0.00077 0.00628 -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 0.00007 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00003 0.00000 0.00001 0.00000 163 2PY 0.00000 0.00007 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 165 3S -0.00001 0.00057 0.00000 0.00003 0.00000 166 3PX -0.00004 0.00027 0.00000 0.00017 0.00000 167 3PY -0.00001 0.00043 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00012 0.00000 -0.00005 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 0.00000 181 3PX 0.00000 -0.00001 0.00000 -0.00001 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 106 107 108 109 110 106 2S 0.17439 107 15 C 1S 0.00000 2.05021 108 2S 0.00000 -0.01457 0.34658 109 2PX 0.00000 0.00000 0.00000 0.41696 110 2PY 0.00000 0.00000 0.00000 0.00000 0.28598 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.02840 0.21694 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.08338 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.04344 115 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00140 0.00013 0.00000 0.00000 117 4YY 0.00000 -0.00101 -0.00784 0.00000 0.00000 118 4ZZ 0.00000 -0.00143 0.00054 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 -0.00010 0.00000 -0.00011 -0.00034 -0.00001 124 2PX -0.00056 0.00000 -0.00027 -0.00042 -0.00031 125 2PY 0.00000 0.00000 -0.00014 -0.00013 -0.00001 126 2PZ 0.00017 0.00000 -0.00005 -0.00032 -0.00020 127 3S -0.00214 0.00005 -0.00071 -0.00278 0.00051 128 3PX -0.00198 0.00013 -0.00169 -0.00151 -0.00177 129 3PY -0.00057 0.00005 -0.00081 0.00007 -0.00082 130 3PZ 0.00053 0.00000 0.00046 -0.00094 -0.00088 131 4XX -0.00005 0.00000 0.00001 0.00006 0.00000 132 4YY 0.00001 0.00000 -0.00001 -0.00002 0.00000 133 4ZZ 0.00001 0.00000 0.00001 0.00004 0.00002 134 4XY 0.00000 0.00000 0.00002 0.00004 0.00000 135 4XZ 0.00002 0.00000 0.00001 0.00005 0.00000 136 4YZ 0.00000 0.00000 0.00001 0.00003 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00003 0.00000 -0.00011 -0.00034 -0.00002 139 2PX 0.00008 0.00000 -0.00026 -0.00041 -0.00033 140 2PY -0.00002 0.00000 -0.00015 -0.00014 0.00000 141 2PZ -0.00002 0.00000 -0.00005 -0.00031 -0.00021 142 3S 0.00042 0.00005 -0.00070 -0.00278 0.00051 143 3PX 0.00093 0.00013 -0.00167 -0.00148 -0.00189 144 3PY -0.00064 0.00006 -0.00085 0.00004 -0.00074 145 3PZ -0.00016 0.00000 0.00048 -0.00092 -0.00093 146 4XX 0.00000 0.00000 0.00001 0.00006 0.00000 147 4YY 0.00000 0.00000 -0.00001 -0.00002 0.00000 148 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00002 149 4XY -0.00001 0.00000 0.00002 0.00004 0.00001 150 4XZ 0.00000 0.00000 0.00001 0.00005 0.00000 151 4YZ 0.00000 0.00000 0.00002 0.00003 0.00000 152 18 H 1S 0.00000 -0.00195 0.03445 0.00375 0.00000 153 2S 0.00000 -0.00107 0.01670 0.00282 0.00000 154 19 H 1S 0.00059 0.00000 0.00000 0.00000 0.00000 155 2S 0.00630 0.00000 0.00017 0.00023 0.00015 156 20 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 157 2S -0.00049 0.00000 0.00017 0.00023 0.00016 158 21 H 1S 0.00000 -0.00193 0.03399 0.09246 0.00000 159 2S 0.00000 -0.00110 0.01642 0.05456 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 -0.00011 -0.00034 161 2S 0.00000 -0.00001 -0.00007 0.00233 0.00709 162 2PX 0.00000 -0.00004 0.00240 0.00020 0.00982 163 2PY 0.00000 -0.00017 0.01097 0.01123 0.02208 164 2PZ 0.00000 -0.00003 0.00186 0.00183 0.00867 165 3S 0.00000 0.00084 -0.01346 0.00326 0.00726 166 3PX -0.00001 -0.00031 0.00332 -0.00338 0.01016 167 3PY 0.00000 -0.00273 0.02768 0.01639 0.02087 168 3PZ 0.00000 -0.00022 0.00223 0.00113 0.01022 169 4XX 0.00000 0.00000 -0.00007 -0.00013 -0.00030 170 4YY 0.00000 -0.00014 0.00255 0.00191 0.00184 171 4ZZ 0.00000 0.00000 -0.00009 -0.00002 -0.00019 172 4XY 0.00000 -0.00006 0.00075 0.00000 0.00045 173 4XZ 0.00000 -0.00001 0.00011 0.00000 0.00011 174 4YZ 0.00000 -0.00005 0.00071 0.00047 0.00061 175 23 O 1S 0.00000 0.00000 0.00000 -0.00011 -0.00033 176 2S 0.00000 -0.00001 -0.00007 0.00240 0.00691 177 2PX 0.00001 -0.00004 0.00249 0.00030 0.00991 178 2PY 0.00000 -0.00016 0.01074 0.01132 0.02075 179 2PZ 0.00000 -0.00003 0.00199 0.00204 0.00894 180 3S 0.00003 0.00084 -0.01346 0.00334 0.00705 181 3PX 0.00017 -0.00033 0.00350 -0.00336 0.01032 182 3PY 0.00000 -0.00269 0.02722 0.01657 0.01929 183 3PZ -0.00005 -0.00024 0.00250 0.00136 0.01059 184 4XX 0.00000 0.00000 -0.00006 -0.00014 -0.00028 185 4YY 0.00000 -0.00013 0.00246 0.00191 0.00170 186 4ZZ 0.00000 0.00000 -0.00007 -0.00001 -0.00016 187 4XY 0.00000 -0.00006 0.00077 -0.00001 0.00046 188 4XZ 0.00000 -0.00001 0.00012 0.00000 0.00012 189 4YZ 0.00000 -0.00006 0.00074 0.00051 0.00063 111 112 113 114 115 111 2PZ 0.42769 112 3S 0.00000 0.24031 113 3PX 0.00000 0.00000 0.06003 114 3PY 0.00000 0.00000 0.00000 0.02913 115 3PZ 0.08283 0.00000 0.00000 0.00000 0.06321 116 4XX 0.00000 0.00102 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00827 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00268 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00007 0.00019 0.00001 0.00012 123 2S -0.00019 -0.00071 -0.00230 -0.00018 -0.00162 124 2PX -0.00040 -0.00277 -0.00053 -0.00201 -0.00207 125 2PY -0.00010 -0.00121 -0.00075 -0.00002 -0.00064 126 2PZ -0.00005 -0.00008 -0.00213 -0.00104 -0.00004 127 3S -0.00182 0.00141 -0.00626 0.00088 -0.00226 128 3PX -0.00200 -0.00501 0.00004 -0.00231 -0.00297 129 3PY 0.00008 -0.00235 0.00018 -0.00037 -0.00047 130 3PZ 0.00002 0.00307 -0.00293 -0.00069 0.00007 131 4XX 0.00003 -0.00002 -0.00004 -0.00015 0.00041 132 4YY -0.00001 -0.00008 -0.00015 0.00002 -0.00012 133 4ZZ 0.00002 0.00008 0.00044 0.00008 -0.00005 134 4XY 0.00004 0.00006 0.00008 -0.00008 0.00005 135 4XZ 0.00003 -0.00003 0.00008 -0.00005 -0.00002 136 4YZ 0.00001 0.00007 0.00004 -0.00005 0.00002 137 17 C 1S 0.00000 0.00007 0.00019 0.00001 0.00011 138 2S -0.00019 -0.00071 -0.00229 -0.00021 -0.00160 139 2PX -0.00038 -0.00272 -0.00049 -0.00211 -0.00198 140 2PY -0.00011 -0.00128 -0.00080 0.00001 -0.00068 141 2PZ -0.00004 -0.00005 -0.00205 -0.00110 -0.00002 142 3S -0.00182 0.00142 -0.00624 0.00088 -0.00231 143 3PX -0.00194 -0.00493 0.00004 -0.00244 -0.00287 144 3PY 0.00006 -0.00246 0.00015 -0.00032 -0.00051 145 3PZ 0.00003 0.00310 -0.00287 -0.00072 0.00005 146 4XX 0.00003 -0.00002 -0.00004 -0.00016 0.00040 147 4YY -0.00001 -0.00007 -0.00015 0.00003 -0.00011 148 4ZZ 0.00002 0.00007 0.00043 0.00008 -0.00005 149 4XY 0.00004 0.00006 0.00009 -0.00008 0.00005 150 4XZ 0.00003 -0.00003 0.00007 -0.00006 -0.00002 151 4YZ 0.00001 0.00007 0.00004 -0.00004 0.00002 152 18 H 1S 0.09735 0.04427 0.00031 0.00000 0.04312 153 2S 0.05738 0.02801 0.00022 0.00000 0.02901 154 19 H 1S 0.00000 0.00012 0.00016 0.00016 0.00008 155 2S 0.00024 0.00115 0.00152 0.00096 0.00065 156 20 H 1S 0.00000 0.00012 0.00016 0.00017 0.00007 157 2S 0.00024 0.00115 0.00149 0.00101 0.00062 158 21 H 1S 0.00918 0.03994 0.04373 0.00000 0.00155 159 2S 0.00661 0.01825 0.03363 0.00000 0.00061 160 22 O 1S -0.00008 0.00103 0.00011 -0.00015 0.00009 161 2S 0.00179 -0.01565 -0.00137 0.00069 -0.00099 162 2PX 0.00191 0.00182 0.00010 0.00486 0.00239 163 2PY 0.00915 0.00993 0.00478 0.00122 0.00400 164 2PZ -0.00021 0.00077 0.00218 0.00472 0.00246 165 3S 0.00232 -0.05967 -0.00374 -0.00256 -0.00396 166 3PX 0.00125 0.00210 0.00122 0.00617 0.00381 167 3PY 0.01336 0.02280 0.00763 0.00010 0.00634 168 3PZ -0.00422 -0.00107 0.00345 0.00680 0.00768 169 4XX 0.00001 0.00025 -0.00034 -0.00012 -0.00012 170 4YY 0.00154 0.00290 0.00093 0.00039 0.00081 171 4ZZ -0.00005 0.00021 -0.00002 0.00004 -0.00017 172 4XY 0.00038 0.00028 0.00013 0.00005 0.00012 173 4XZ 0.00003 0.00002 0.00006 -0.00001 0.00006 174 4YZ 0.00005 0.00024 0.00011 0.00005 0.00023 175 23 O 1S -0.00009 0.00103 0.00011 -0.00015 0.00009 176 2S 0.00189 -0.01566 -0.00139 0.00073 -0.00102 177 2PX 0.00212 0.00190 0.00004 0.00483 0.00256 178 2PY 0.00944 0.00976 0.00475 0.00101 0.00410 179 2PZ -0.00011 0.00087 0.00234 0.00483 0.00227 180 3S 0.00244 -0.05969 -0.00382 -0.00236 -0.00412 181 3PX 0.00144 0.00225 0.00110 0.00612 0.00406 182 3PY 0.01378 0.02254 0.00759 -0.00003 0.00651 183 3PZ -0.00423 -0.00094 0.00371 0.00697 0.00726 184 4XX 0.00001 0.00027 -0.00036 -0.00010 -0.00012 185 4YY 0.00158 0.00284 0.00093 0.00033 0.00084 186 4ZZ -0.00007 0.00023 -0.00001 0.00007 -0.00019 187 4XY 0.00041 0.00028 0.00012 0.00005 0.00013 188 4XZ 0.00002 0.00002 0.00006 -0.00001 0.00005 189 4YZ 0.00003 0.00026 0.00012 0.00005 0.00021 116 117 118 119 120 116 4XX 0.00299 117 4YY -0.00034 0.00329 118 4ZZ -0.00052 -0.00044 0.00319 119 4XY 0.00000 0.00000 0.00000 0.00242 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00118 121 4YZ 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 0.00003 -0.00001 0.00001 0.00001 0.00000 124 2PX 0.00011 -0.00005 0.00005 0.00000 0.00006 125 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 126 2PZ 0.00008 -0.00003 0.00002 0.00003 0.00003 127 3S 0.00003 -0.00022 0.00019 0.00001 -0.00008 128 3PX 0.00037 -0.00042 0.00022 -0.00010 0.00001 129 3PY 0.00001 0.00005 -0.00009 -0.00005 0.00001 130 3PZ 0.00016 -0.00028 0.00015 -0.00003 0.00002 131 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00001 0.00000 0.00000 0.00001 0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00003 -0.00001 0.00001 0.00001 0.00000 139 2PX 0.00011 -0.00005 0.00005 0.00001 0.00005 140 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 141 2PZ 0.00007 -0.00003 0.00002 0.00003 0.00003 142 3S 0.00004 -0.00022 0.00019 0.00001 -0.00008 143 3PX 0.00037 -0.00043 0.00022 -0.00011 0.00001 144 3PY 0.00001 0.00006 -0.00009 -0.00004 0.00001 145 3PZ 0.00017 -0.00029 0.00015 -0.00003 0.00002 146 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00001 0.00000 0.00000 0.00001 0.00001 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S -0.00144 -0.00144 0.00882 0.00000 0.00043 153 2S -0.00508 -0.00294 0.00914 0.00000 0.00005 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00001 0.00001 -0.00002 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00001 -0.00002 0.00000 0.00000 158 21 H 1S 0.00788 -0.00135 -0.00151 0.00000 0.00140 159 2S 0.00828 -0.00233 -0.00507 0.00000 0.00027 160 22 O 1S 0.00001 -0.00006 0.00001 -0.00004 -0.00001 161 2S -0.00023 0.00177 -0.00019 0.00091 0.00019 162 2PX -0.00004 0.00138 0.00020 -0.00010 0.00001 163 2PY 0.00013 -0.00029 -0.00001 0.00226 0.00087 164 2PZ 0.00032 0.00128 0.00006 0.00122 -0.00001 165 3S -0.00140 0.00575 -0.00140 0.00077 0.00010 166 3PX -0.00111 0.00186 0.00107 0.00038 -0.00003 167 3PY 0.00047 -0.00053 0.00000 0.00106 0.00061 168 3PZ 0.00134 0.00197 -0.00115 0.00087 0.00011 169 4XX 0.00003 -0.00011 -0.00002 0.00000 0.00000 170 4YY 0.00001 -0.00004 0.00000 0.00015 0.00014 171 4ZZ -0.00003 -0.00007 0.00003 -0.00004 0.00000 172 4XY -0.00001 0.00009 0.00000 -0.00001 0.00000 173 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00008 0.00000 0.00009 0.00000 175 23 O 1S 0.00001 -0.00006 0.00001 -0.00004 -0.00001 176 2S -0.00023 0.00169 -0.00019 0.00093 0.00021 177 2PX -0.00005 0.00134 0.00023 -0.00010 0.00002 178 2PY 0.00016 -0.00040 0.00004 0.00217 0.00093 179 2PZ 0.00035 0.00129 0.00004 0.00129 -0.00002 180 3S -0.00138 0.00562 -0.00138 0.00080 0.00012 181 3PX -0.00115 0.00183 0.00114 0.00034 -0.00003 182 3PY 0.00053 -0.00069 0.00015 0.00100 0.00066 183 3PZ 0.00142 0.00201 -0.00122 0.00091 0.00010 184 4XX 0.00003 -0.00010 -0.00002 0.00000 0.00000 185 4YY 0.00002 -0.00005 0.00001 0.00014 0.00014 186 4ZZ -0.00003 -0.00007 0.00002 -0.00004 0.00000 187 4XY -0.00001 0.00009 0.00000 -0.00001 0.00000 188 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 189 4YZ 0.00001 0.00008 0.00000 0.00010 0.00000 121 122 123 124 125 121 4YZ 0.00243 122 16 C 1S 0.00000 2.05270 123 2S 0.00000 -0.01389 0.33384 124 2PX 0.00002 0.00000 0.00000 0.34234 125 2PY 0.00000 0.00000 0.00000 0.00000 0.42455 126 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 -0.03245 0.22394 0.00000 0.00000 128 3PX 0.00001 0.00000 0.00000 0.09241 0.00000 129 3PY -0.00004 0.00000 0.00000 0.00000 0.06467 130 3PZ -0.00003 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00001 -0.00098 -0.00820 0.00000 0.00000 132 4YY 0.00000 -0.00140 0.00036 0.00000 0.00000 133 4ZZ 0.00000 -0.00113 -0.00489 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 C 1S 0.00000 0.00000 -0.00062 0.00000 -0.00276 138 2S 0.00000 -0.00062 0.01362 -0.00002 0.04240 139 2PX 0.00003 0.00000 0.00002 0.01369 -0.00001 140 2PY 0.00000 -0.00277 0.04243 0.00002 0.09857 141 2PZ -0.00001 0.00000 -0.00002 0.00000 0.00011 142 3S 0.00001 0.00026 0.00850 -0.00004 0.03464 143 3PX 0.00002 0.00000 0.00000 0.01983 -0.00001 144 3PY -0.00004 -0.00012 0.01056 0.00002 0.01759 145 3PZ -0.00003 0.00000 -0.00005 0.00000 0.00012 146 4XX 0.00001 0.00000 -0.00060 0.00000 -0.00167 147 4YY 0.00000 -0.00025 0.00341 0.00000 0.00299 148 4ZZ 0.00000 0.00000 -0.00059 0.00000 -0.00119 149 4XY 0.00000 0.00000 0.00000 0.00185 -0.00001 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00002 0.00016 0.00001 154 19 H 1S 0.00000 -0.00239 0.03825 0.00863 0.04399 155 2S 0.00000 -0.00171 0.02037 0.00317 0.02464 156 20 H 1S 0.00000 0.00000 -0.00016 -0.00001 -0.00040 157 2S 0.00000 0.00020 -0.00319 -0.00024 -0.00575 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00016 0.00074 0.00002 160 22 O 1S -0.00004 0.00000 0.00000 0.00000 0.00000 161 2S 0.00083 0.00000 -0.00002 -0.00004 -0.00006 162 2PX 0.00120 0.00000 -0.00003 0.00007 -0.00013 163 2PY 0.00197 0.00000 -0.00014 -0.00010 -0.00028 164 2PZ -0.00006 0.00000 0.00000 -0.00005 -0.00010 165 3S 0.00066 -0.00001 -0.00002 -0.00109 0.00109 166 3PX 0.00086 0.00003 -0.00072 0.00062 -0.00135 167 3PY 0.00092 0.00010 -0.00299 -0.00159 -0.00320 168 3PZ 0.00071 0.00000 0.00000 -0.00106 -0.00155 169 4XX -0.00004 0.00000 0.00000 -0.00001 -0.00004 170 4YY 0.00014 0.00000 -0.00003 -0.00002 -0.00005 171 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00002 172 4XY 0.00007 0.00000 0.00002 0.00002 0.00010 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 174 4YZ 0.00000 0.00000 0.00001 0.00001 0.00005 175 23 O 1S -0.00004 0.00000 -0.00005 -0.00045 -0.00005 176 2S 0.00087 -0.00002 0.00085 0.00837 0.00153 177 2PX 0.00126 -0.00022 0.01208 0.01906 0.00684 178 2PY 0.00195 -0.00005 0.00233 0.00650 -0.00059 179 2PZ -0.00009 -0.00008 0.00367 0.01621 0.00254 180 3S 0.00072 0.00063 -0.00641 0.01230 -0.00335 181 3PX 0.00089 -0.00225 0.02447 0.01426 0.00833 182 3PY 0.00089 -0.00076 0.00695 0.01009 -0.00383 183 3PZ 0.00062 -0.00079 0.00621 0.01668 0.00338 184 4XX -0.00005 -0.00009 0.00132 -0.00075 0.00104 185 4YY 0.00014 -0.00001 0.00015 0.00066 0.00000 186 4ZZ 0.00000 -0.00001 -0.00002 0.00019 0.00036 187 4XY 0.00007 -0.00008 0.00092 0.00104 0.00015 188 4XZ 0.00000 -0.00012 0.00118 0.00071 0.00036 189 4YZ 0.00000 -0.00003 0.00031 0.00106 0.00011 126 127 128 129 130 126 2PZ 0.38037 127 3S 0.00000 0.30759 128 3PX 0.00000 0.00000 0.10375 129 3PY 0.00000 0.00000 0.00000 0.05140 130 3PZ 0.09841 0.00000 0.00000 0.00000 0.09752 131 4XX 0.00000 -0.00593 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00061 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00352 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 C 1S 0.00000 0.00028 0.00000 -0.00009 0.00000 138 2S 0.00003 0.00844 0.00000 0.01031 0.00005 139 2PX 0.00000 0.00004 0.01984 -0.00002 0.00000 140 2PY -0.00009 0.03478 0.00001 0.01759 -0.00011 141 2PZ 0.01338 -0.00010 0.00000 0.00005 0.02113 142 3S 0.00011 -0.02303 -0.00005 -0.00455 0.00014 143 3PX 0.00000 0.00005 0.02604 -0.00003 0.00000 144 3PY -0.00004 -0.00423 0.00003 0.00150 -0.00007 145 3PZ 0.02106 -0.00014 0.00000 0.00008 0.03149 146 4XX 0.00000 -0.00108 0.00000 -0.00166 0.00001 147 4YY 0.00000 0.00343 0.00000 0.00125 0.00000 148 4ZZ 0.00000 -0.00182 0.00001 -0.00068 -0.00001 149 4XY 0.00000 0.00000 0.00103 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00221 0.00001 0.00000 0.00000 0.00109 152 18 H 1S 0.00000 0.00020 0.00011 -0.00008 0.00021 153 2S 0.00020 0.00146 0.00074 -0.00027 0.00110 154 19 H 1S 0.04756 0.05118 0.00379 0.01199 0.02219 155 2S 0.02925 0.03060 -0.00021 0.00801 0.02309 156 20 H 1S 0.00000 -0.00374 -0.00008 -0.00412 0.00002 157 2S -0.00040 -0.01289 -0.00012 -0.01015 -0.00023 158 21 H 1S 0.00000 0.00008 0.00029 -0.00002 0.00003 159 2S -0.00002 -0.00006 0.00349 0.00024 -0.00057 160 22 O 1S 0.00000 -0.00012 0.00002 -0.00013 -0.00001 161 2S -0.00001 0.00196 -0.00027 0.00150 0.00037 162 2PX -0.00004 -0.00054 0.00033 -0.00028 -0.00015 163 2PY -0.00002 -0.00401 0.00069 -0.00391 0.00080 164 2PZ 0.00002 0.00005 -0.00079 -0.00105 -0.00041 165 3S -0.00075 0.01221 -0.00188 0.00994 -0.00096 166 3PX -0.00094 -0.00242 -0.00039 -0.00030 -0.00115 167 3PY -0.00034 -0.01604 0.00141 -0.00985 0.00244 168 3PZ -0.00033 0.00069 -0.00317 -0.00366 -0.00320 169 4XX 0.00002 0.00001 -0.00006 -0.00022 0.00016 170 4YY 0.00002 -0.00057 -0.00001 -0.00052 0.00016 171 4ZZ 0.00000 -0.00011 0.00009 -0.00014 -0.00004 172 4XY 0.00000 -0.00001 0.00002 0.00006 0.00000 173 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 174 4YZ 0.00000 0.00001 0.00001 0.00002 0.00000 175 23 O 1S -0.00021 0.00135 0.00019 -0.00029 0.00040 176 2S 0.00403 -0.02045 -0.00367 0.00310 -0.00488 177 2PX 0.01706 0.00426 0.00117 0.00133 0.00401 178 2PY 0.00274 0.00324 -0.00020 0.00460 0.00028 179 2PZ 0.00125 0.00483 0.00746 0.00098 -0.00149 180 3S 0.00565 -0.06656 -0.00590 0.00305 -0.01179 181 3PX 0.01880 0.00331 -0.00086 0.00112 0.00314 182 3PY 0.00475 0.00892 -0.00054 0.01173 0.00080 183 3PZ -0.00284 0.01151 0.00859 0.00196 -0.00778 184 4XX 0.00143 0.00201 -0.00109 0.00056 0.00116 185 4YY 0.00031 0.00073 0.00002 -0.00026 0.00024 186 4ZZ -0.00028 0.00052 0.00106 0.00009 -0.00047 187 4XY 0.00103 0.00023 0.00002 0.00016 0.00009 188 4XZ -0.00009 0.00034 0.00002 0.00002 0.00012 189 4YZ 0.00002 0.00012 0.00020 0.00008 0.00001 131 132 133 134 135 131 4XX 0.00274 132 4YY -0.00030 0.00116 133 4ZZ -0.00014 -0.00005 0.00149 134 4XY 0.00000 0.00000 0.00000 0.00153 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00153 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 -0.00025 0.00000 0.00000 0.00000 138 2S -0.00060 0.00342 -0.00060 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00186 0.00000 140 2PY -0.00166 0.00296 -0.00120 0.00001 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00112 0.00350 -0.00184 0.00000 0.00000 143 3PX 0.00000 0.00000 -0.00001 0.00102 0.00000 144 3PY -0.00165 0.00126 -0.00072 0.00000 0.00000 145 3PZ -0.00001 0.00001 0.00000 0.00000 0.00000 146 4XX 0.00004 -0.00004 0.00000 0.00000 0.00000 147 4YY -0.00003 -0.00002 -0.00004 0.00000 0.00000 148 4ZZ 0.00000 -0.00004 0.00005 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 -0.00005 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00008 0.00000 -0.00012 -0.00001 -0.00004 154 19 H 1S -0.00145 0.00007 0.00138 0.00080 0.00047 155 2S -0.00261 0.00007 0.00244 0.00016 0.00009 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00025 -0.00030 0.00023 0.00001 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00010 0.00001 0.00003 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 0.00000 162 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 163 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 165 3S -0.00007 0.00012 0.00002 0.00001 -0.00002 166 3PX -0.00004 0.00012 0.00007 0.00009 0.00000 167 3PY -0.00009 0.00034 0.00001 0.00015 -0.00003 168 3PZ 0.00005 0.00003 -0.00003 0.00004 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 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 -0.00005 0.00000 0.00000 -0.00005 -0.00006 176 2S 0.00142 -0.00016 0.00002 0.00098 0.00130 177 2PX -0.00076 -0.00041 0.00102 0.00065 0.00298 178 2PY 0.00108 0.00014 0.00012 0.00019 0.00101 179 2PZ 0.00369 -0.00025 -0.00031 0.00111 -0.00010 180 3S 0.00231 0.00002 -0.00009 0.00118 0.00091 181 3PX -0.00170 -0.00122 0.00305 0.00011 0.00111 182 3PY 0.00167 -0.00056 0.00024 0.00065 0.00072 183 3PZ 0.00592 -0.00085 -0.00168 0.00069 0.00011 184 4XX -0.00006 -0.00001 0.00005 0.00003 0.00006 185 4YY 0.00011 -0.00004 0.00001 0.00001 0.00008 186 4ZZ -0.00001 0.00001 0.00000 -0.00001 -0.00001 187 4XY -0.00004 0.00001 0.00002 -0.00001 0.00014 188 4XZ 0.00004 -0.00002 -0.00001 0.00003 0.00004 189 4YZ 0.00015 0.00000 -0.00002 -0.00002 0.00000 136 137 138 139 140 136 4YZ 0.00181 137 17 C 1S 0.00000 2.05272 138 2S -0.00001 -0.01387 0.33377 139 2PX 0.00000 0.00000 0.00000 0.34176 140 2PY 0.00000 0.00000 0.00000 0.00000 0.42605 141 2PZ 0.00222 0.00000 0.00000 0.00000 0.00000 142 3S -0.00001 -0.03252 0.22412 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.09193 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.06499 145 3PZ 0.00109 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 -0.00098 -0.00820 0.00000 0.00000 147 4YY 0.00000 -0.00141 0.00053 0.00000 0.00000 148 4ZZ 0.00000 -0.00112 -0.00503 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ -0.00018 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00002 0.00016 0.00001 154 19 H 1S 0.00378 0.00000 -0.00016 -0.00001 -0.00040 155 2S 0.00067 0.00020 -0.00320 -0.00026 -0.00571 156 20 H 1S 0.00003 -0.00239 0.03825 0.00827 0.04559 157 2S 0.00018 -0.00171 0.02041 0.00301 0.02551 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00001 0.00000 0.00016 0.00074 0.00003 160 22 O 1S 0.00000 0.00000 -0.00005 -0.00045 -0.00005 161 2S 0.00000 -0.00002 0.00086 0.00842 0.00139 162 2PX 0.00001 -0.00022 0.01216 0.01946 0.00633 163 2PY 0.00001 -0.00004 0.00215 0.00602 -0.00060 164 2PZ 0.00000 -0.00008 0.00376 0.01658 0.00239 165 3S 0.00001 0.00063 -0.00642 0.01227 -0.00331 166 3PX 0.00008 -0.00227 0.02468 0.01470 0.00771 167 3PY 0.00009 -0.00071 0.00651 0.00946 -0.00363 168 3PZ -0.00001 -0.00082 0.00643 0.01716 0.00318 169 4XX 0.00000 -0.00009 0.00136 -0.00072 0.00099 170 4YY 0.00000 -0.00001 0.00013 0.00060 0.00000 171 4ZZ 0.00000 -0.00001 0.00000 0.00024 0.00035 172 4XY 0.00000 -0.00007 0.00087 0.00100 0.00019 173 4XZ 0.00000 -0.00012 0.00122 0.00077 0.00034 174 4YZ 0.00000 -0.00003 0.00030 0.00102 0.00013 175 23 O 1S -0.00002 0.00000 0.00000 0.00000 0.00000 176 2S 0.00045 0.00000 -0.00002 -0.00004 -0.00006 177 2PX 0.00098 0.00000 -0.00003 0.00007 -0.00012 178 2PY 0.00010 0.00000 -0.00014 -0.00010 -0.00029 179 2PZ -0.00004 0.00000 0.00000 -0.00005 -0.00010 180 3S 0.00067 -0.00001 -0.00002 -0.00107 0.00105 181 3PX 0.00062 0.00003 -0.00070 0.00058 -0.00135 182 3PY 0.00037 0.00010 -0.00304 -0.00159 -0.00338 183 3PZ 0.00004 0.00000 0.00003 -0.00099 -0.00147 184 4XX -0.00001 0.00000 0.00000 -0.00001 -0.00004 185 4YY 0.00001 0.00000 -0.00003 -0.00001 -0.00005 186 4ZZ -0.00001 0.00000 0.00000 0.00001 -0.00002 187 4XY -0.00002 0.00000 0.00002 0.00002 0.00010 188 4XZ -0.00001 0.00000 0.00000 0.00000 0.00001 189 4YZ 0.00000 0.00000 0.00001 0.00001 0.00005 141 142 143 144 145 141 2PZ 0.37941 142 3S 0.00000 0.30794 143 3PX 0.00000 0.00000 0.10302 144 3PY 0.00000 0.00000 0.00000 0.05142 145 3PZ 0.09848 0.00000 0.00000 0.00000 0.09785 146 4XX 0.00000 -0.00600 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00083 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00368 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00019 0.00012 -0.00008 0.00021 153 2S 0.00020 0.00142 0.00074 -0.00028 0.00107 154 19 H 1S 0.00000 -0.00374 -0.00009 -0.00410 0.00000 155 2S -0.00044 -0.01289 -0.00014 -0.01011 -0.00029 156 20 H 1S 0.04629 0.05128 0.00369 0.01260 0.02167 157 2S 0.02847 0.03088 -0.00019 0.00847 0.02254 158 21 H 1S 0.00000 0.00008 0.00029 -0.00002 0.00003 159 2S -0.00002 -0.00004 0.00346 0.00026 -0.00055 160 22 O 1S -0.00021 0.00136 0.00019 -0.00028 0.00040 161 2S 0.00410 -0.02047 -0.00363 0.00304 -0.00487 162 2PX 0.01747 0.00443 0.00121 0.00118 0.00413 163 2PY 0.00256 0.00305 -0.00031 0.00477 0.00021 164 2PZ 0.00136 0.00488 0.00759 0.00089 -0.00145 165 3S 0.00563 -0.06666 -0.00587 0.00306 -0.01185 166 3PX 0.01932 0.00372 -0.00078 0.00095 0.00331 167 3PY 0.00448 0.00843 -0.00068 0.01207 0.00066 168 3PZ -0.00278 0.01164 0.00876 0.00178 -0.00766 169 4XX 0.00150 0.00205 -0.00108 0.00052 0.00120 170 4YY 0.00029 0.00068 -0.00004 -0.00024 0.00022 171 4ZZ -0.00029 0.00055 0.00110 0.00009 -0.00048 172 4XY 0.00099 0.00022 0.00002 0.00018 0.00008 173 4XZ -0.00008 0.00036 0.00002 0.00002 0.00011 174 4YZ 0.00002 0.00012 0.00019 0.00009 0.00001 175 23 O 1S 0.00000 -0.00012 0.00002 -0.00014 -0.00001 176 2S -0.00001 0.00195 -0.00027 0.00153 0.00034 177 2PX -0.00004 -0.00050 0.00029 -0.00023 -0.00013 178 2PY -0.00002 -0.00405 0.00070 -0.00403 0.00083 179 2PZ 0.00001 0.00006 -0.00075 -0.00099 -0.00044 180 3S -0.00073 0.01219 -0.00188 0.01000 -0.00098 181 3PX -0.00088 -0.00226 -0.00054 -0.00017 -0.00108 182 3PY -0.00029 -0.01620 0.00142 -0.01023 0.00253 183 3PZ -0.00040 0.00073 -0.00300 -0.00346 -0.00334 184 4XX 0.00002 0.00001 -0.00006 -0.00022 0.00015 185 4YY 0.00002 -0.00057 0.00000 -0.00053 0.00016 186 4ZZ 0.00000 -0.00011 0.00009 -0.00015 -0.00004 187 4XY 0.00000 -0.00001 0.00002 0.00007 0.00000 188 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 189 4YZ 0.00000 0.00001 0.00001 0.00002 0.00000 146 147 148 149 150 146 4XX 0.00277 147 4YY -0.00031 0.00117 148 4ZZ -0.00014 -0.00005 0.00149 149 4XY 0.00000 0.00000 0.00000 0.00150 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00154 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00008 0.00000 -0.00012 -0.00001 -0.00004 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00025 -0.00032 0.00024 0.00001 0.00001 156 20 H 1S -0.00146 0.00019 0.00126 0.00079 0.00043 157 2S -0.00266 0.00022 0.00233 0.00016 0.00008 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00010 0.00001 0.00003 0.00000 0.00001 160 22 O 1S -0.00006 0.00000 0.00000 -0.00005 -0.00007 161 2S 0.00145 -0.00017 0.00003 0.00092 0.00134 162 2PX -0.00075 -0.00042 0.00107 0.00059 0.00308 163 2PY 0.00099 0.00015 0.00012 0.00025 0.00095 164 2PZ 0.00380 -0.00026 -0.00033 0.00104 -0.00009 165 3S 0.00238 -0.00008 -0.00003 0.00112 0.00096 166 3PX -0.00169 -0.00130 0.00313 0.00010 0.00115 167 3PY 0.00154 -0.00051 0.00024 0.00073 0.00068 168 3PZ 0.00607 -0.00090 -0.00171 0.00065 0.00009 169 4XX -0.00006 -0.00001 0.00005 0.00003 0.00007 170 4YY 0.00010 -0.00004 0.00001 0.00002 0.00008 171 4ZZ -0.00001 0.00001 -0.00001 -0.00001 -0.00001 172 4XY -0.00004 0.00001 0.00002 -0.00001 0.00014 173 4XZ 0.00004 -0.00002 -0.00001 0.00003 0.00004 174 4YZ 0.00015 0.00000 -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 0.00000 0.00001 0.00000 0.00001 0.00000 178 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 180 3S -0.00007 0.00012 0.00002 0.00001 -0.00002 181 3PX -0.00004 0.00013 0.00007 0.00008 0.00000 182 3PY -0.00009 0.00036 0.00000 0.00015 -0.00003 183 3PZ 0.00005 0.00004 -0.00003 0.00003 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00001 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 151 152 153 154 155 151 4YZ 0.00180 152 18 H 1S 0.00000 0.22322 153 2S 0.00000 0.11447 0.17308 154 19 H 1S 0.00003 0.00000 -0.00001 0.21607 155 2S 0.00018 -0.00001 -0.00032 0.10299 0.13632 156 20 H 1S 0.00383 0.00000 -0.00001 0.00000 -0.00013 157 2S 0.00068 -0.00001 -0.00032 -0.00013 -0.00106 158 21 H 1S 0.00000 -0.00058 -0.01032 0.00000 0.00000 159 2S -0.00001 -0.01055 -0.03830 0.00000 0.00005 160 22 O 1S -0.00002 0.00000 0.00004 0.00000 0.00000 161 2S 0.00042 -0.00004 -0.00056 0.00000 0.00002 162 2PX 0.00090 0.00002 0.00075 0.00000 0.00007 163 2PY 0.00013 -0.00003 -0.00112 0.00000 0.00013 164 2PZ -0.00004 -0.00024 -0.00652 0.00000 0.00000 165 3S 0.00065 -0.00166 -0.00361 0.00001 0.00005 166 3PX 0.00057 0.00058 0.00364 0.00002 0.00063 167 3PY 0.00041 -0.00059 -0.00376 0.00003 0.00116 168 3PZ 0.00004 -0.00580 -0.02583 0.00000 -0.00003 169 4XX -0.00001 -0.00001 -0.00022 0.00000 0.00000 170 4YY 0.00001 0.00000 -0.00022 0.00000 0.00002 171 4ZZ -0.00001 0.00008 0.00070 0.00000 -0.00001 172 4XY -0.00003 0.00000 0.00002 0.00000 0.00000 173 4XZ -0.00001 0.00001 0.00004 0.00000 0.00000 174 4YZ 0.00000 0.00003 -0.00013 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00004 0.00000 0.00016 176 2S 0.00000 -0.00004 -0.00056 -0.00007 -0.00220 177 2PX 0.00001 0.00002 0.00076 -0.00004 -0.00067 178 2PY 0.00001 -0.00003 -0.00104 -0.00001 -0.00013 179 2PZ 0.00000 -0.00024 -0.00661 -0.00014 -0.00324 180 3S 0.00001 -0.00166 -0.00365 -0.00292 -0.01244 181 3PX 0.00008 0.00059 0.00372 -0.00014 0.00060 182 3PY 0.00009 -0.00053 -0.00350 -0.00013 -0.00034 183 3PZ -0.00002 -0.00587 -0.02617 -0.00278 -0.01170 184 4XX 0.00000 -0.00001 -0.00022 0.00004 0.00009 185 4YY 0.00000 0.00000 -0.00021 0.00000 0.00014 186 4ZZ 0.00000 0.00008 0.00070 0.00006 0.00044 187 4XY 0.00000 0.00000 0.00002 0.00001 0.00003 188 4XZ 0.00000 0.00001 0.00004 0.00007 0.00010 189 4YZ 0.00000 0.00002 -0.00013 0.00001 0.00004 156 157 158 159 160 156 20 H 1S 0.21607 157 2S 0.10294 0.13617 158 21 H 1S 0.00000 0.00000 0.22324 159 2S 0.00000 0.00005 0.11438 0.16791 160 22 O 1S 0.00000 0.00016 0.00000 0.00005 2.07614 161 2S -0.00007 -0.00220 -0.00005 -0.00097 -0.04174 162 2PX -0.00004 -0.00066 -0.00021 -0.00521 0.00000 163 2PY -0.00001 -0.00016 -0.00004 -0.00129 0.00000 164 2PZ -0.00014 -0.00323 0.00002 0.00063 0.00000 165 3S -0.00292 -0.01246 -0.00175 -0.00272 -0.04174 166 3PX -0.00014 0.00060 -0.00482 -0.02034 0.00000 167 3PY -0.00015 -0.00041 -0.00062 -0.00403 0.00000 168 3PZ -0.00276 -0.01165 0.00050 0.00296 0.00000 169 4XX 0.00004 0.00008 0.00010 0.00073 -0.00051 170 4YY 0.00000 0.00016 0.00000 -0.00032 -0.00042 171 4ZZ 0.00006 0.00042 -0.00001 -0.00020 -0.00044 172 4XY 0.00001 0.00003 0.00003 -0.00008 0.00000 173 4XZ 0.00007 0.00010 0.00000 0.00000 0.00000 174 4YZ 0.00001 0.00004 0.00000 0.00001 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00005 0.00000 176 2S 0.00000 0.00002 -0.00005 -0.00096 0.00000 177 2PX 0.00000 0.00007 -0.00021 -0.00526 0.00000 178 2PY 0.00000 0.00013 -0.00004 -0.00128 0.00000 179 2PZ 0.00000 0.00000 0.00002 0.00066 0.00000 180 3S 0.00001 0.00005 -0.00174 -0.00269 -0.00001 181 3PX 0.00002 0.00061 -0.00486 -0.02056 0.00000 182 3PY 0.00003 0.00119 -0.00062 -0.00402 0.00002 183 3PZ 0.00000 -0.00004 0.00053 0.00313 0.00000 184 4XX 0.00000 0.00000 0.00010 0.00073 0.00000 185 4YY 0.00000 0.00002 0.00000 -0.00032 0.00000 186 4ZZ 0.00000 -0.00001 -0.00001 -0.00020 0.00000 187 4XY 0.00000 0.00000 0.00003 -0.00008 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 161 162 163 164 165 161 2S 0.50389 162 2PX 0.00000 0.63284 163 2PY 0.00000 0.00000 0.65636 164 2PZ 0.00000 0.00000 0.00000 0.73057 165 3S 0.45843 0.00000 0.00000 0.00000 0.76814 166 3PX 0.00000 0.19770 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.21186 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.24302 0.00000 169 4XX -0.00135 0.00000 0.00000 0.00000 -0.00270 170 4YY -0.00445 0.00000 0.00000 0.00000 -0.01247 171 4ZZ -0.00377 0.00000 0.00000 0.00000 -0.00562 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 -0.00095 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 180 3S 0.00033 0.00000 -0.00093 -0.00001 0.00579 181 3PX 0.00000 -0.00005 0.00000 0.00000 0.00003 182 3PY -0.00054 0.00000 -0.00573 0.00000 -0.00450 183 3PZ 0.00001 0.00000 0.00000 0.00010 0.00005 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 0.25628 167 3PY 0.00000 0.27368 168 3PZ 0.00000 0.00000 0.33031 169 4XX 0.00000 0.00000 0.00000 0.00096 170 4YY 0.00000 0.00000 0.00000 -0.00008 0.00287 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 -0.00052 -0.00001 0.00000 0.00000 177 2PX -0.00005 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00574 0.00000 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00010 0.00000 0.00000 180 3S -0.00003 -0.00433 -0.00005 -0.00001 -0.00025 181 3PX -0.00033 0.00000 0.00000 0.00000 0.00000 182 3PY -0.00001 -0.02411 -0.00001 -0.00008 0.00004 183 3PZ 0.00000 0.00001 0.00133 0.00000 0.00000 184 4XX 0.00000 -0.00007 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00003 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 0.00072 172 4XY 0.00000 0.00151 173 4XZ 0.00000 0.00000 0.00048 174 4YZ 0.00000 0.00000 0.00000 0.00141 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07614 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04174 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 -0.04174 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 -0.00051 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00045 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 0.50396 177 2PX 0.00000 0.63252 178 2PY 0.00000 0.00000 0.65791 179 2PZ 0.00000 0.00000 0.00000 0.72932 180 3S 0.45841 0.00000 0.00000 0.00000 0.76796 181 3PX 0.00000 0.19747 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21270 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24236 0.00000 184 4XX -0.00133 0.00000 0.00000 0.00000 -0.00265 185 4YY -0.00451 0.00000 0.00000 0.00000 -0.01260 186 4ZZ -0.00372 0.00000 0.00000 0.00000 -0.00553 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 0.25587 182 3PY 0.00000 0.27512 183 3PZ 0.00000 0.00000 0.32919 184 4XX 0.00000 0.00000 0.00000 0.00094 185 4YY 0.00000 0.00000 0.00000 -0.00008 0.00289 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00006 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 0.00142 Gross orbital populations: 1 1 1 C 1S 1.99200 2 2S 0.70535 3 2PX 0.61730 4 2PY 0.74807 5 2PZ 0.71519 6 3S 0.50192 7 3PX 0.40496 8 3PY 0.19905 9 3PZ 0.21494 10 4XX -0.01924 11 4YY 0.00143 12 4ZZ 0.00260 13 4XY 0.00669 14 4XZ 0.00528 15 4YZ 0.01189 16 2 C 1S 1.99200 17 2S 0.70559 18 2PX 0.61672 19 2PY 0.74809 20 2PZ 0.71529 21 3S 0.50171 22 3PX 0.40454 23 3PY 0.19985 24 3PZ 0.21424 25 4XX -0.01929 26 4YY 0.00159 27 4ZZ 0.00246 28 4XY 0.00670 29 4XZ 0.00526 30 4YZ 0.01196 31 3 C 1S 1.99271 32 2S 0.70152 33 2PX 0.61877 34 2PY 0.72148 35 2PZ 0.68909 36 3S 0.59291 37 3PX 0.31117 38 3PY 0.25345 39 3PZ 0.26353 40 4XX -0.01389 41 4YY 0.01107 42 4ZZ -0.00659 43 4XY 0.00410 44 4XZ 0.00809 45 4YZ 0.00667 46 4 C 1S 1.99219 47 2S 0.68116 48 2PX 0.70367 49 2PY 0.68850 50 2PZ 0.70922 51 3S 0.58570 52 3PX 0.30717 53 3PY 0.26710 54 3PZ 0.31008 55 4XX 0.00313 56 4YY -0.00236 57 4ZZ 0.00537 58 4XY 0.00728 59 4XZ 0.00577 60 4YZ 0.00730 61 5 C 1S 1.99219 62 2S 0.68116 63 2PX 0.70364 64 2PY 0.68868 65 2PZ 0.70913 66 3S 0.58571 67 3PX 0.30645 68 3PY 0.26810 69 3PZ 0.30957 70 4XX 0.00302 71 4YY -0.00230 72 4ZZ 0.00516 73 4XY 0.00726 74 4XZ 0.00590 75 4YZ 0.00743 76 6 C 1S 1.99271 77 2S 0.70153 78 2PX 0.61902 79 2PY 0.72244 80 2PZ 0.68781 81 3S 0.59310 82 3PX 0.30987 83 3PY 0.25440 84 3PZ 0.26378 85 4XX -0.01377 86 4YY 0.01111 87 4ZZ -0.00674 88 4XY 0.00415 89 4XZ 0.00815 90 4YZ 0.00663 91 7 H 1S 0.53332 92 2S 0.34517 93 8 H 1S 0.53334 94 2S 0.34509 95 9 H 1S 0.53316 96 2S 0.34026 97 10 H 1S 0.52562 98 2S 0.32881 99 11 H 1S 0.52559 100 2S 0.32870 101 12 H 1S 0.53316 102 2S 0.33992 103 13 H 1S 0.53119 104 2S 0.34298 105 14 H 1S 0.53120 106 2S 0.34292 107 15 C 1S 1.99200 108 2S 0.71446 109 2PX 0.71293 110 2PY 0.51698 111 2PZ 0.72855 112 3S 0.46970 113 3PX 0.23337 114 3PY 0.10838 115 3PZ 0.24638 116 4XX 0.01243 117 4YY 0.00102 118 4ZZ 0.01378 119 4XY 0.01717 120 4XZ 0.00755 121 4YZ 0.01689 122 16 C 1S 1.99229 123 2S 0.70491 124 2PX 0.59084 125 2PY 0.75124 126 2PZ 0.64954 127 3S 0.49869 128 3PX 0.24154 129 3PY 0.17250 130 3PZ 0.27935 131 4XX -0.00544 132 4YY 0.00742 133 4ZZ -0.00561 134 4XY 0.01177 135 4XZ 0.01141 136 4YZ 0.01334 137 17 C 1S 1.99230 138 2S 0.70484 139 2PX 0.59015 140 2PY 0.75365 141 2PZ 0.64798 142 3S 0.49871 143 3PX 0.24040 144 3PY 0.17385 145 3PZ 0.27923 146 4XX -0.00532 147 4YY 0.00780 148 4ZZ -0.00588 149 4XY 0.01157 150 4XZ 0.01153 151 4YZ 0.01330 152 18 H 1S 0.53892 153 2S 0.30929 154 19 H 1S 0.53117 155 2S 0.30311 156 20 H 1S 0.53116 157 2S 0.30297 158 21 H 1S 0.53915 159 2S 0.31056 160 22 O 1S 1.99240 161 2S 0.90005 162 2PX 0.91869 163 2PY 0.95054 164 2PZ 1.02727 165 3S 1.02156 166 3PX 0.51226 167 3PY 0.56669 168 3PZ 0.59451 169 4XX 0.00176 170 4YY -0.00126 171 4ZZ -0.00725 172 4XY 0.00758 173 4XZ 0.00381 174 4YZ 0.00605 175 23 O 1S 1.99240 176 2S 0.90011 177 2PX 0.91824 178 2PY 0.95241 179 2PZ 1.02577 180 3S 1.02141 181 3PX 0.51158 182 3PY 0.56854 183 3PZ 0.59313 184 4XX 0.00177 185 4YY -0.00151 186 4ZZ -0.00714 187 4XY 0.00770 188 4XZ 0.00375 189 4YZ 0.00616 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.881908 0.537474 -0.040988 -0.029957 -0.025052 0.540693 2 C 0.537474 4.879639 0.541029 -0.025139 -0.029942 -0.040774 3 C -0.040988 0.541029 5.021205 0.368386 -0.038243 -0.024130 4 C -0.029957 -0.025139 0.368386 5.083412 0.330873 -0.038193 5 C -0.025052 -0.029942 -0.038243 0.330873 5.084982 0.367584 6 C 0.540693 -0.040774 -0.024130 -0.038193 0.367584 5.021975 7 H 0.368480 -0.051071 0.005938 -0.000137 0.005272 -0.050173 8 H -0.051108 0.368396 -0.050205 0.005270 -0.000140 0.005943 9 H 0.006926 -0.037390 0.361445 -0.052111 0.005542 0.000260 10 H 0.002305 -0.006516 -0.033601 0.364684 -0.035945 0.002189 11 H -0.006504 0.002310 0.002145 -0.035766 0.364503 -0.033332 12 H -0.037368 0.006939 0.000269 0.005542 -0.052074 0.361343 13 H 0.003922 0.000797 0.002007 -0.030299 0.357961 -0.038226 14 H 0.000804 0.003910 -0.038164 0.357987 -0.030251 0.001985 15 C 0.000041 -0.000028 0.000388 -0.000032 -0.000032 0.000376 16 C -0.032810 -0.017193 0.140991 -0.020900 -0.011481 -0.009947 17 C -0.017861 -0.031969 -0.009890 -0.011078 -0.021295 0.141208 18 H -0.000734 -0.000707 0.001233 -0.000033 -0.000035 0.001267 19 H 0.001244 -0.000194 -0.029778 -0.002258 0.000177 0.002004 20 H -0.000123 0.001191 0.001962 0.000152 -0.002224 -0.029796 21 H 0.000384 0.000376 -0.000108 0.000004 0.000004 -0.000108 22 O 0.002924 0.002693 -0.000149 0.000212 0.000687 -0.027754 23 O 0.002843 0.002870 -0.027677 0.000665 0.000220 -0.000200 7 8 9 10 11 12 1 C 0.368480 -0.051108 0.006926 0.002305 -0.006504 -0.037368 2 C -0.051071 0.368396 -0.037390 -0.006516 0.002310 0.006939 3 C 0.005938 -0.050205 0.361445 -0.033601 0.002145 0.000269 4 C -0.000137 0.005270 -0.052111 0.364684 -0.035766 0.005542 5 C 0.005272 -0.000140 0.005542 -0.035945 0.364503 -0.052074 6 C -0.050173 0.005943 0.000260 0.002189 -0.033332 0.361343 7 H 0.613373 -0.007216 -0.000140 0.000004 -0.000030 -0.007398 8 H -0.007216 0.613465 -0.007389 -0.000028 0.000004 -0.000139 9 H -0.000140 -0.007389 0.608873 -0.000765 -0.000119 -0.000005 10 H 0.000004 -0.000028 -0.000765 0.608727 -0.011238 -0.000118 11 H -0.000030 0.000004 -0.000119 -0.011238 0.608276 -0.000799 12 H -0.007398 -0.000139 -0.000005 -0.000118 -0.000799 0.608890 13 H -0.000176 0.000015 -0.000178 0.004957 -0.042750 -0.001324 14 H 0.000015 -0.000176 -0.001357 -0.042860 0.004945 -0.000179 15 C -0.000179 -0.000172 -0.000101 0.000001 0.000001 -0.000107 16 C 0.000423 0.000623 -0.012553 0.002502 0.000441 0.001395 17 C 0.000599 0.000427 0.001337 0.000430 0.002503 -0.012875 18 H 0.001010 0.000998 -0.000008 0.000001 0.000002 -0.000008 19 H 0.000012 -0.000148 -0.000220 -0.000291 0.000023 -0.000055 20 H -0.000146 0.000012 -0.000052 0.000023 -0.000289 -0.000307 21 H -0.000004 -0.000004 0.000001 0.000000 0.000000 0.000001 22 O 0.000071 -0.000039 -0.000015 -0.000001 -0.000034 0.001473 23 O -0.000038 0.000047 0.001437 -0.000034 -0.000001 -0.000016 13 14 15 16 17 18 1 C 0.003922 0.000804 0.000041 -0.032810 -0.017861 -0.000734 2 C 0.000797 0.003910 -0.000028 -0.017193 -0.031969 -0.000707 3 C 0.002007 -0.038164 0.000388 0.140991 -0.009890 0.001233 4 C -0.030299 0.357987 -0.000032 -0.020900 -0.011078 -0.000033 5 C 0.357961 -0.030251 -0.000032 -0.011481 -0.021295 -0.000035 6 C -0.038226 0.001985 0.000376 -0.009947 0.141208 0.001267 7 H -0.000176 0.000015 -0.000179 0.000423 0.000599 0.001010 8 H 0.000015 -0.000176 -0.000172 0.000623 0.000427 0.000998 9 H -0.000178 -0.001357 -0.000101 -0.012553 0.001337 -0.000008 10 H 0.004957 -0.042860 0.000001 0.002502 0.000430 0.000001 11 H -0.042750 0.004945 0.000001 0.000441 0.002503 0.000002 12 H -0.001324 -0.000179 -0.000107 0.001395 -0.012875 -0.000008 13 H 0.627520 -0.012379 -0.000009 0.000632 -0.005542 -0.000003 14 H -0.012379 0.627560 -0.000009 -0.005614 0.000621 -0.000003 15 C -0.000009 -0.000009 4.669054 -0.053764 -0.053825 0.361917 16 C 0.000632 -0.005614 -0.053764 4.919342 0.484333 0.003755 17 C -0.005542 0.000621 -0.053825 0.484333 4.919324 0.003675 18 H -0.000003 -0.000003 0.361917 0.003755 0.003675 0.625235 19 H -0.000534 0.007655 0.005583 0.368283 -0.040918 -0.000338 20 H 0.007630 -0.000520 0.005573 -0.040833 0.368500 -0.000340 21 H 0.000000 0.000000 0.355467 0.004345 0.004368 -0.059747 22 O 0.000156 -0.000004 0.250723 -0.037350 0.229340 -0.044449 23 O -0.000004 0.000156 0.250722 0.229178 -0.037305 -0.044481 19 20 21 22 23 1 C 0.001244 -0.000123 0.000384 0.002924 0.002843 2 C -0.000194 0.001191 0.000376 0.002693 0.002870 3 C -0.029778 0.001962 -0.000108 -0.000149 -0.027677 4 C -0.002258 0.000152 0.000004 0.000212 0.000665 5 C 0.000177 -0.002224 0.000004 0.000687 0.000220 6 C 0.002004 -0.029796 -0.000108 -0.027754 -0.000200 7 H 0.000012 -0.000146 -0.000004 0.000071 -0.000038 8 H -0.000148 0.000012 -0.000004 -0.000039 0.000047 9 H -0.000220 -0.000052 0.000001 -0.000015 0.001437 10 H -0.000291 0.000023 0.000000 -0.000001 -0.000034 11 H 0.000023 -0.000289 0.000000 -0.000034 -0.000001 12 H -0.000055 -0.000307 0.000001 0.001473 -0.000016 13 H -0.000534 0.007630 0.000000 0.000156 -0.000004 14 H 0.007655 -0.000520 0.000000 -0.000004 0.000156 15 C 0.005583 0.005573 0.355467 0.250723 0.250722 16 C 0.368283 -0.040833 0.004345 -0.037350 0.229178 17 C -0.040918 0.368500 0.004368 0.229340 -0.037305 18 H -0.000338 -0.000340 -0.059747 -0.044449 -0.044481 19 H 0.558369 -0.001315 0.000051 0.002093 -0.035160 20 H -0.001315 0.558116 0.000050 -0.035226 0.002094 21 H 0.000051 0.000050 0.619905 -0.037630 -0.037642 22 O 0.002093 -0.035226 -0.037630 8.227462 -0.040533 23 O -0.035160 0.002094 -0.037642 -0.040533 8.227176 Mulliken charges: 1 1 C -0.107442 2 C -0.106703 3 C -0.154063 4 C -0.271280 5 C -0.271090 6 C -0.154194 7 H 0.121510 8 H 0.121564 9 H 0.126581 10 H 0.145574 11 H 0.145710 12 H 0.126922 13 H 0.125827 14 H 0.125877 15 C 0.208412 16 C 0.086204 17 C 0.085895 18 H 0.151793 19 H 0.165718 20 H 0.165867 21 H 0.150287 22 O -0.494650 23 O -0.494319 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014068 2 C 0.014861 3 C -0.027483 4 C 0.000171 5 C 0.000448 6 C -0.027272 15 C 0.510493 16 C 0.251921 17 C 0.251762 22 O -0.494650 23 O -0.494319 APT charges: 1 1 C -0.489952 2 C -0.488100 3 C -0.502845 4 C -0.939594 5 C -0.938481 6 C -0.502858 7 H 0.490732 8 H 0.491411 9 H 0.465575 10 H 0.563853 11 H 0.563892 12 H 0.463823 13 H 0.405069 14 H 0.405441 15 C -0.522957 16 C -0.368182 17 C -0.365193 18 H 0.301717 19 H 0.490279 20 H 0.492029 21 H 0.639357 22 O -0.327717 23 O -0.327299 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000780 2 C 0.003310 3 C -0.037270 4 C 0.029700 5 C 0.030480 6 C -0.039035 15 C 0.418116 16 C 0.122098 17 C 0.126836 22 O -0.327717 23 O -0.327299 Electronic spatial extent (au): = 1435.7224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4102 Y= 0.0083 Z= -0.6738 Tot= 0.7889 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6083 YY= -66.3455 ZZ= -62.4352 XY= 0.0355 XZ= -3.8058 YZ= -0.0578 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1453 YY= -1.8825 ZZ= 2.0278 XY= 0.0355 XZ= -3.8058 YZ= -0.0578 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.5193 YYY= 0.0931 ZZZ= -2.7930 XYY= 4.2478 XXY= -0.1480 XXZ= 2.3731 XZZ= -10.0596 YZZ= -0.0471 YYZ= -3.2160 XYZ= 0.1197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -972.4303 YYYY= -455.6025 ZZZZ= -377.4822 XXXY= 0.6061 XXXZ= -12.1364 YYYX= -0.1735 YYYZ= -0.1657 ZZZX= -9.7907 ZZZY= 0.0630 XXYY= -271.4165 XXZZ= -245.3869 YYZZ= -133.8279 XXYZ= -0.0775 YYXZ= -2.1182 ZZXY= -0.0436 N-N= 6.542776791464D+02 E-N=-2.473602520931D+03 KE= 4.957312939557D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.164893 29.027251 2 O -19.164877 29.027254 3 O -10.286994 15.889692 4 O -10.242522 15.882818 5 O -10.241950 15.893089 6 O -10.186792 15.881364 7 O -10.186679 15.886231 8 O -10.186500 15.887761 9 O -10.186391 15.891765 10 O -10.169408 15.877156 11 O -10.168859 15.885828 12 O -1.082381 2.284578 13 O -0.993623 2.768215 14 O -0.834885 1.389975 15 O -0.757640 1.702052 16 O -0.737639 1.479933 17 O -0.731794 1.510272 18 O -0.638147 1.882760 19 O -0.607910 1.681942 20 O -0.604450 1.454981 21 O -0.587901 1.405581 22 O -0.527139 1.236582 23 O -0.500627 1.086034 24 O -0.491879 1.126736 25 O -0.472847 1.366659 26 O -0.455181 1.052933 27 O -0.442967 1.591230 28 O -0.425369 1.541327 29 O -0.410435 1.430964 30 O -0.398447 1.222259 31 O -0.392054 1.417890 32 O -0.383995 1.625461 33 O -0.358978 1.473458 34 O -0.354031 1.401625 35 O -0.342908 2.163989 36 O -0.331751 1.888808 37 O -0.323023 1.574928 38 O -0.319286 1.393910 39 O -0.275670 1.495072 40 O -0.196443 1.438101 41 O -0.186099 1.747185 42 V 0.000425 1.514553 43 V 0.017798 1.576724 44 V 0.078819 0.902638 45 V 0.102153 1.300586 46 V 0.105785 1.765674 47 V 0.113513 0.960855 48 V 0.129176 1.568613 49 V 0.135549 1.015571 50 V 0.137292 1.476536 51 V 0.144872 1.350174 52 V 0.165883 1.479758 53 V 0.171163 1.258070 54 V 0.176577 2.037989 55 V 0.185237 1.323030 56 V 0.193587 1.252621 57 V 0.200866 1.193090 58 V 0.202795 1.881350 59 V 0.241905 1.280207 60 V 0.243739 1.340535 61 V 0.246851 1.473488 62 V 0.309042 1.661728 63 V 0.313518 1.476768 64 V 0.327025 1.966887 65 V 0.361419 2.358497 66 V 0.434877 1.974628 67 V 0.468528 1.788673 68 V 0.477325 1.900044 69 V 0.496445 1.755743 70 V 0.502699 2.039711 71 V 0.522991 2.164300 72 V 0.534578 2.537483 73 V 0.538055 1.835346 74 V 0.568161 1.914882 75 V 0.571545 2.046076 76 V 0.573777 1.972068 77 V 0.581388 2.333198 78 V 0.604044 2.023464 79 V 0.636825 2.002420 80 V 0.652039 2.560790 81 V 0.656233 2.550371 82 V 0.686292 2.472593 83 V 0.700047 2.267492 84 V 0.727925 2.416046 85 V 0.742120 2.491315 86 V 0.766441 2.646545 87 V 0.777390 2.306998 88 V 0.802660 2.699308 89 V 0.815138 2.445632 90 V 0.834407 2.547663 91 V 0.836714 2.573824 92 V 0.846596 2.566498 93 V 0.847962 2.760981 94 V 0.862830 2.755597 95 V 0.865394 2.531694 96 V 0.875054 2.420896 97 V 0.884144 2.792954 98 V 0.891353 2.698725 99 V 0.892978 2.397986 100 V 0.904403 2.729131 101 V 0.936482 2.574819 102 V 0.944855 2.535951 103 V 0.954849 2.754231 104 V 0.963460 2.529582 105 V 0.982770 2.409591 106 V 1.029399 2.700346 107 V 1.060212 2.471091 108 V 1.077225 3.047239 109 V 1.121221 2.915789 110 V 1.134048 2.498811 111 V 1.141299 2.511064 112 V 1.190809 2.596482 113 V 1.217004 2.885971 114 V 1.220060 2.466726 115 V 1.239092 2.434380 116 V 1.282018 2.493448 117 V 1.337288 2.560651 118 V 1.375448 3.101391 119 V 1.422286 2.559784 120 V 1.434535 2.647623 121 V 1.462252 2.586117 122 V 1.468720 2.667398 123 V 1.472005 2.642543 124 V 1.535212 2.762263 125 V 1.561759 2.874640 126 V 1.628819 2.797928 127 V 1.645560 2.845006 128 V 1.649553 2.796438 129 V 1.714602 2.863404 130 V 1.727142 2.970246 131 V 1.740224 2.844382 132 V 1.766293 3.102352 133 V 1.783127 2.995703 134 V 1.854333 3.078340 135 V 1.868054 3.243568 136 V 1.887292 3.355987 137 V 1.900837 3.222711 138 V 1.936202 3.844043 139 V 1.962638 3.322881 140 V 1.982616 3.384315 141 V 1.984552 3.604691 142 V 2.005323 3.367566 143 V 2.020095 3.556787 144 V 2.026984 3.707697 145 V 2.065409 3.525560 146 V 2.084368 3.411035 147 V 2.118119 3.513324 148 V 2.146544 3.608797 149 V 2.151444 3.659665 150 V 2.190998 3.560045 151 V 2.243413 3.540083 152 V 2.248434 3.643855 153 V 2.285682 3.626485 154 V 2.292239 3.632156 155 V 2.318227 3.647084 156 V 2.318935 3.613949 157 V 2.362787 3.749248 158 V 2.406154 3.696152 159 V 2.408342 3.832216 160 V 2.446841 3.864537 161 V 2.457275 3.810252 162 V 2.458967 3.857729 163 V 2.507982 3.935192 164 V 2.541956 3.999438 165 V 2.588123 4.321195 166 V 2.632174 4.378262 167 V 2.652574 4.267340 168 V 2.683895 4.255334 169 V 2.694985 4.393418 170 V 2.700429 4.324704 171 V 2.734105 4.246700 172 V 2.754729 4.274815 173 V 2.838836 4.458995 174 V 2.842604 4.602085 175 V 2.867662 4.629620 176 V 2.938976 4.755062 177 V 3.119175 4.942962 178 V 3.133281 4.818329 179 V 4.008082 10.842970 180 V 4.103773 10.619863 181 V 4.142398 10.138802 182 V 4.242280 10.277985 183 V 4.285983 10.345773 184 V 4.381235 10.542264 185 V 4.402581 10.420961 186 V 4.460077 10.401399 187 V 4.513381 10.525020 188 V 4.631100 10.652187 189 V 4.888548 11.608384 Total kinetic energy from orbitals= 4.957312939557D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 161.416 -0.456 176.188 17.472 -0.005 167.595 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 -0.004725716 0.008773859 0.007816783 2 6 -0.004613993 -0.008852533 0.007520065 3 6 0.008359939 -0.000128385 -0.011330776 4 6 -0.011162860 0.008607727 -0.001446133 5 6 -0.011174373 -0.008587605 -0.001461738 6 6 0.008566375 -0.000455129 -0.011448925 7 1 0.001898073 -0.000505597 -0.000346757 8 1 0.001914722 0.000503122 -0.000346719 9 1 -0.001214855 0.000065816 0.003299041 10 1 0.005938898 -0.002252174 -0.003503553 11 1 0.005986870 0.002252464 -0.003482814 12 1 -0.001447847 -0.000090447 0.003480956 13 1 0.000673752 -0.000180237 0.004906478 14 1 0.000674975 0.000184673 0.004906844 15 6 -0.023425806 0.000009884 -0.020992467 16 6 0.007963227 0.005649680 0.018104331 17 6 0.007497580 -0.004793683 0.018760616 18 1 0.008357058 -0.000001639 -0.002696023 19 1 -0.001778586 -0.003205804 -0.009764309 20 1 -0.001892534 0.003164293 -0.009688308 21 1 0.000565424 -0.000007923 0.007713527 22 8 0.001488484 0.017264621 -0.000025149 23 8 0.001551193 -0.017414983 0.000025030 ------------------------------------------------------------------- Cartesian Forces: Max 0.023425806 RMS 0.007721008 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015808381 RMS 0.003116498 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 --- -0.03914 0.00028 0.00197 0.00228 0.00365 Eigenvalues --- 0.01309 0.01402 0.01452 0.01557 0.02215 Eigenvalues --- 0.02266 0.02428 0.02748 0.03196 0.03227 Eigenvalues --- 0.03553 0.04067 0.04315 0.04521 0.04974 Eigenvalues --- 0.05118 0.05385 0.06469 0.06769 0.07459 Eigenvalues --- 0.07463 0.07845 0.08442 0.08782 0.09087 Eigenvalues --- 0.09439 0.10009 0.10612 0.10987 0.11805 Eigenvalues --- 0.11887 0.12679 0.14416 0.18371 0.18766 Eigenvalues --- 0.23455 0.25461 0.25850 0.26014 0.28504 Eigenvalues --- 0.29720 0.29900 0.30362 0.31511 0.31894 Eigenvalues --- 0.32183 0.32736 0.33961 0.35283 0.35296 Eigenvalues --- 0.35967 0.36057 0.37230 0.38911 0.39189 Eigenvalues --- 0.41354 0.41618 0.43658 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 0.56153 0.56132 -0.18062 0.18039 0.13836 D79 R21 D11 D5 D14 1 -0.13804 -0.12764 -0.11942 0.11923 -0.11852 RFO step: Lambda0=1.726325513D-03 Lambda=-9.90120371D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.952 Iteration 1 RMS(Cart)= 0.04253202 RMS(Int)= 0.00086091 Iteration 2 RMS(Cart)= 0.00084076 RMS(Int)= 0.00020179 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00020179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66066 -0.00586 0.00000 0.00570 0.00550 2.66616 R2 2.62367 0.00648 0.00000 -0.00731 -0.00740 2.61627 R3 2.05225 0.00080 0.00000 0.00251 0.00251 2.05476 R4 2.62351 0.00652 0.00000 -0.00732 -0.00742 2.61609 R5 2.05228 0.00081 0.00000 0.00252 0.00252 2.05480 R6 2.85362 0.00240 0.00000 0.00770 0.00767 2.86130 R7 2.05830 -0.00042 0.00000 -0.00086 -0.00086 2.05744 R8 4.16988 -0.00030 0.00000 0.15608 0.15614 4.32601 R9 2.91503 0.00424 0.00000 0.02467 0.02463 2.93966 R10 2.10004 -0.00718 0.00000 -0.02263 -0.02263 2.07741 R11 2.08944 -0.00449 0.00000 -0.01312 -0.01312 2.07632 R12 2.85373 0.00243 0.00000 0.00773 0.00772 2.86145 R13 2.10003 -0.00721 0.00000 -0.02266 -0.02266 2.07737 R14 2.08944 -0.00449 0.00000 -0.01311 -0.01311 2.07633 R15 2.05836 -0.00044 0.00000 -0.00091 -0.00091 2.05746 R16 4.15740 -0.00026 0.00000 0.15998 0.16006 4.31745 R17 2.07465 -0.00393 0.00000 -0.00209 -0.00209 2.07256 R18 2.07332 -0.00180 0.00000 0.00302 0.00302 2.07634 R19 2.74584 -0.01581 0.00000 -0.05612 -0.05585 2.68999 R20 2.74594 -0.01581 0.00000 -0.05611 -0.05585 2.69009 R21 2.64437 -0.00350 0.00000 -0.03071 -0.03080 2.61357 R22 2.02806 0.00506 0.00000 0.01180 0.01180 2.03986 R23 2.66715 -0.01045 0.00000 -0.03942 -0.03954 2.62761 R24 2.02817 0.00506 0.00000 0.01178 0.01178 2.03995 R25 2.66739 -0.01046 0.00000 -0.03934 -0.03944 2.62795 A1 2.06019 -0.00023 0.00000 0.00622 0.00607 2.06626 A2 2.09698 0.00029 0.00000 -0.00305 -0.00331 2.09367 A3 2.10992 -0.00033 0.00000 -0.00958 -0.00981 2.10011 A4 2.06026 -0.00001 0.00000 0.00662 0.00648 2.06674 A5 2.09693 0.00019 0.00000 -0.00310 -0.00335 2.09357 A6 2.10992 -0.00044 0.00000 -0.00977 -0.00998 2.09994 A7 2.09453 0.00042 0.00000 0.00680 0.00686 2.10139 A8 2.09664 -0.00059 0.00000 -0.01065 -0.01081 2.08583 A9 1.70487 0.00123 0.00000 0.00412 0.00423 1.70910 A10 2.01608 -0.00065 0.00000 0.00556 0.00566 2.02174 A11 1.66440 0.00000 0.00000 -0.02021 -0.02035 1.64405 A12 1.70704 0.00072 0.00000 0.01191 0.01205 1.71909 A13 1.96889 -0.00125 0.00000 -0.00041 -0.00062 1.96826 A14 1.87871 0.00127 0.00000 0.00419 0.00425 1.88296 A15 1.93896 -0.00143 0.00000 -0.01134 -0.01126 1.92771 A16 1.90600 0.00027 0.00000 -0.00381 -0.00370 1.90231 A17 1.92718 0.00169 0.00000 0.01151 0.01153 1.93871 A18 1.83855 -0.00048 0.00000 -0.00028 -0.00031 1.83824 A19 1.96887 -0.00119 0.00000 -0.00038 -0.00056 1.96830 A20 1.90602 0.00033 0.00000 -0.00366 -0.00356 1.90246 A21 1.92716 0.00161 0.00000 0.01139 0.01141 1.93858 A22 1.87872 0.00117 0.00000 0.00411 0.00417 1.88288 A23 1.93897 -0.00139 0.00000 -0.01136 -0.01129 1.92768 A24 1.83857 -0.00046 0.00000 -0.00024 -0.00026 1.83831 A25 2.09437 0.00050 0.00000 0.00690 0.00694 2.10131 A26 2.09649 -0.00063 0.00000 -0.01058 -0.01074 2.08575 A27 1.70950 0.00112 0.00000 0.00210 0.00219 1.71168 A28 2.01600 -0.00070 0.00000 0.00540 0.00553 2.02152 A29 1.66816 -0.00021 0.00000 -0.02230 -0.02238 1.64578 A30 1.69944 0.00105 0.00000 0.01604 0.01617 1.71561 A31 2.03079 -0.00763 0.00000 -0.09663 -0.09649 1.93430 A32 1.89745 0.00175 0.00000 0.02002 0.01951 1.91696 A33 1.89737 0.00177 0.00000 0.01994 0.01944 1.91681 A34 1.88613 0.00101 0.00000 0.02469 0.02404 1.91017 A35 1.88611 0.00100 0.00000 0.02473 0.02407 1.91018 A36 1.85873 0.00296 0.00000 0.01595 0.01570 1.87443 A37 1.87720 0.00012 0.00000 -0.00709 -0.00708 1.87012 A38 1.53628 0.00129 0.00000 0.00279 0.00165 1.53793 A39 1.78100 0.00336 0.00000 0.02357 0.02349 1.80449 A40 2.29977 -0.00292 0.00000 -0.05465 -0.05469 2.24508 A41 1.90627 -0.00200 0.00000 -0.00136 -0.00144 1.90483 A42 1.94738 0.00277 0.00000 0.05039 0.05041 1.99778 A43 1.86997 0.00072 0.00000 -0.00170 -0.00164 1.86833 A44 1.54232 0.00092 0.00000 -0.00082 -0.00181 1.54051 A45 1.78434 0.00315 0.00000 0.02178 0.02170 1.80604 A46 2.29935 -0.00296 0.00000 -0.05489 -0.05490 2.24445 A47 1.90613 -0.00201 0.00000 -0.00145 -0.00161 1.90452 A48 1.94719 0.00276 0.00000 0.05027 0.05033 1.99752 A49 1.86978 0.00048 0.00000 -0.00438 -0.00429 1.86548 A50 1.86978 0.00047 0.00000 -0.00437 -0.00433 1.86544 D1 0.00028 0.00001 0.00000 0.00040 0.00041 0.00070 D2 -2.95137 0.00152 0.00000 0.03799 0.03810 -2.91327 D3 2.95180 -0.00155 0.00000 -0.03805 -0.03814 2.91366 D4 0.00015 -0.00004 0.00000 -0.00046 -0.00045 -0.00030 D5 -0.61876 -0.00194 0.00000 0.02195 0.02198 -0.59678 D6 2.95083 0.00041 0.00000 0.01608 0.01607 2.96690 D7 1.14720 -0.00137 0.00000 -0.00136 -0.00142 1.14578 D8 2.71438 -0.00044 0.00000 0.05994 0.05993 2.77431 D9 0.00078 0.00191 0.00000 0.05406 0.05403 0.05481 D10 -1.80285 0.00014 0.00000 0.03663 0.03653 -1.76632 D11 0.61826 0.00194 0.00000 -0.02249 -0.02252 0.59574 D12 -2.95025 -0.00039 0.00000 -0.01661 -0.01661 -2.96686 D13 -1.14045 0.00108 0.00000 -0.00283 -0.00274 -1.14319 D14 -2.71475 0.00049 0.00000 -0.05960 -0.05959 -2.77434 D15 -0.00008 -0.00184 0.00000 -0.05372 -0.05368 -0.05376 D16 1.80973 -0.00037 0.00000 -0.03993 -0.03981 1.76992 D17 -0.58835 -0.00152 0.00000 0.02322 0.02318 -0.56517 D18 1.51558 -0.00109 0.00000 0.02105 0.02104 1.53662 D19 -2.76309 -0.00170 0.00000 0.01711 0.01714 -2.74596 D20 2.96130 0.00070 0.00000 0.02145 0.02137 2.98267 D21 -1.21796 0.00113 0.00000 0.01928 0.01924 -1.19872 D22 0.78655 0.00053 0.00000 0.01534 0.01534 0.80189 D23 1.19326 0.00002 0.00000 0.01722 0.01711 1.21038 D24 -2.98600 0.00044 0.00000 0.01504 0.01498 -2.97102 D25 -0.98148 -0.00016 0.00000 0.01111 0.01108 -0.97041 D26 0.99988 -0.00058 0.00000 -0.00675 -0.00666 0.99322 D27 -2.95359 -0.00318 0.00000 -0.06637 -0.06638 -3.01997 D28 -1.00499 0.00010 0.00000 -0.01307 -0.01283 -1.01782 D29 -1.11722 -0.00125 0.00000 -0.01018 -0.01015 -1.12737 D30 1.21250 -0.00385 0.00000 -0.06980 -0.06988 1.14262 D31 -3.12209 -0.00057 0.00000 -0.01650 -0.01632 -3.13841 D32 3.12894 -0.00071 0.00000 -0.01389 -0.01382 3.11512 D33 -0.82453 -0.00331 0.00000 -0.07351 -0.07355 -0.89808 D34 1.12407 -0.00003 0.00000 -0.02021 -0.01999 1.10408 D35 -0.00019 0.00005 0.00000 0.00021 0.00021 0.00001 D36 2.08804 0.00098 0.00000 0.00265 0.00266 2.09071 D37 -2.18135 0.00153 0.00000 0.00665 0.00670 -2.17464 D38 -2.08844 -0.00093 0.00000 -0.00221 -0.00222 -2.09066 D39 -0.00020 0.00000 0.00000 0.00023 0.00024 0.00004 D40 2.01359 0.00054 0.00000 0.00424 0.00427 2.01787 D41 2.18098 -0.00147 0.00000 -0.00614 -0.00620 2.17478 D42 -2.01397 -0.00053 0.00000 -0.00370 -0.00374 -2.01770 D43 -0.00017 0.00001 0.00000 0.00030 0.00030 0.00013 D44 0.58876 0.00152 0.00000 -0.02325 -0.02320 0.56556 D45 -2.96193 -0.00073 0.00000 -0.02144 -0.02137 -2.98330 D46 -1.20056 0.00021 0.00000 -0.01362 -0.01352 -1.21408 D47 -1.51517 0.00105 0.00000 -0.02123 -0.02123 -1.53640 D48 1.21733 -0.00120 0.00000 -0.01942 -0.01939 1.19794 D49 2.97870 -0.00026 0.00000 -0.01160 -0.01154 2.96715 D50 2.76347 0.00167 0.00000 -0.01728 -0.01731 2.74616 D51 -0.78721 -0.00058 0.00000 -0.01548 -0.01548 -0.80269 D52 0.97415 0.00036 0.00000 -0.00766 -0.00762 0.96653 D53 -1.00080 0.00054 0.00000 0.00715 0.00702 -0.99378 D54 2.95253 0.00318 0.00000 0.06702 0.06699 3.01952 D55 1.00263 -0.00003 0.00000 0.01446 0.01425 1.01688 D56 1.11786 0.00124 0.00000 0.00970 0.00969 1.12754 D57 -1.21200 0.00388 0.00000 0.06956 0.06965 -1.14235 D58 3.12129 0.00067 0.00000 0.01701 0.01691 3.13820 D59 -3.12897 0.00067 0.00000 0.01370 0.01360 -3.11537 D60 0.82436 0.00331 0.00000 0.07356 0.07357 0.89793 D61 -1.12554 0.00010 0.00000 0.02101 0.02083 -1.10471 D62 1.88885 0.00378 0.00000 0.06475 0.06511 1.95396 D63 -2.17559 -0.00391 0.00000 -0.02595 -0.02641 -2.20199 D64 -0.15273 -0.00075 0.00000 0.02284 0.02285 -0.12988 D65 -1.88906 -0.00381 0.00000 -0.06507 -0.06544 -1.95450 D66 2.17544 0.00386 0.00000 0.02565 0.02610 2.20154 D67 0.15257 0.00071 0.00000 -0.02312 -0.02314 0.12943 D68 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00002 D69 1.80833 0.00044 0.00000 -0.03217 -0.03183 1.77650 D70 -1.92020 -0.00310 0.00000 -0.02364 -0.02350 -1.94370 D71 -1.80700 -0.00044 0.00000 0.03253 0.03218 -1.77482 D72 0.00132 0.00003 0.00000 0.00038 0.00035 0.00167 D73 2.55598 -0.00351 0.00000 0.00892 0.00867 2.56466 D74 1.91994 0.00299 0.00000 0.02315 0.02303 1.94297 D75 -2.55493 0.00347 0.00000 -0.00901 -0.00880 -2.56373 D76 -0.00027 -0.00008 0.00000 -0.00047 -0.00048 -0.00074 D77 1.88714 0.00082 0.00000 0.01856 0.01843 1.90558 D78 -0.09629 -0.00014 0.00000 0.01591 0.01577 -0.08052 D79 -2.77880 0.00425 0.00000 0.04288 0.04324 -2.73556 D80 -1.88009 -0.00127 0.00000 -0.02298 -0.02289 -1.90298 D81 0.09672 0.00026 0.00000 -0.01516 -0.01502 0.08170 D82 2.77789 -0.00423 0.00000 -0.04295 -0.04332 2.73457 Item Value Threshold Converged? Maximum Force 0.015808 0.000450 NO RMS Force 0.003116 0.000300 NO Maximum Displacement 0.225310 0.001800 NO RMS Displacement 0.042431 0.001200 NO Predicted change in Energy=-4.679479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504865 1.303046 0.055890 2 6 0 -1.504165 2.713919 0.054637 3 6 0 -1.874654 3.371847 -1.105694 4 6 0 -2.934826 2.785440 -2.013859 5 6 0 -2.935223 1.229839 -2.012868 6 6 0 -1.875321 0.643964 -1.103908 7 1 0 -1.022899 0.760540 0.865636 8 1 0 -1.021866 3.257302 0.863623 9 1 0 -1.725647 4.447568 -1.183143 10 1 0 -3.913887 3.143708 -1.665164 11 1 0 -3.914408 0.872366 -1.663779 12 1 0 -1.727485 -0.432043 -1.179743 13 1 0 -2.828124 0.834114 -3.032266 14 1 0 -2.827660 3.179951 -3.033719 15 6 0 1.642166 2.001314 -1.204010 16 6 0 -0.130584 2.693010 -2.424014 17 6 0 -0.132176 1.309970 -2.422137 18 1 0 1.563171 2.002630 -0.110107 19 1 0 -0.491515 3.366334 -3.186623 20 1 0 -0.493586 0.635916 -3.183941 21 1 0 2.694595 2.000107 -1.519684 22 8 0 0.987099 0.854093 -1.734165 23 8 0 0.988962 3.148534 -1.736609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410874 0.000000 3 C 2.401241 1.384376 0.000000 4 C 2.919956 2.516065 1.514134 0.000000 5 C 2.516157 2.919760 2.556554 1.555602 0.000000 6 C 1.384471 2.400979 2.727883 2.556654 1.514215 7 H 1.087332 2.169107 3.380909 4.005893 3.487551 8 H 2.169063 1.087352 2.149087 3.487402 4.005713 9 H 3.387029 2.141657 1.088751 2.216951 3.536283 10 H 3.486181 2.991521 2.126858 1.099320 2.177516 11 H 2.991429 3.486193 3.274058 2.177611 1.099297 12 H 2.141701 3.386833 3.807455 3.536328 2.216885 13 H 3.392289 3.849091 3.325789 2.203681 1.098745 14 H 3.849447 3.392163 2.159242 1.098744 2.203779 15 C 3.461030 3.462859 3.775719 4.713764 4.711891 16 C 3.157621 2.833879 2.289229 2.835585 3.189970 17 C 2.832833 3.160354 3.003430 3.193517 2.833901 18 H 3.151160 3.153033 3.832048 4.946619 4.945023 19 H 3.974660 3.457870 2.498674 2.771747 3.451669 20 H 3.458939 3.978411 3.702942 3.456762 2.772318 21 H 4.539139 4.540660 4.788642 5.705378 5.703630 22 O 3.100926 3.586804 3.863120 4.380620 3.950123 23 O 3.583023 3.100505 2.940786 3.950294 4.376864 6 7 8 9 10 6 C 0.000000 7 H 2.149260 0.000000 8 H 3.380695 2.496762 0.000000 9 H 3.807372 4.276158 2.470080 0.000000 10 H 3.274062 4.521311 3.843365 2.592449 0.000000 11 H 2.126851 3.843341 4.521335 4.219449 2.271342 12 H 1.088760 2.470277 4.276038 4.879613 4.219240 13 H 2.159294 4.296265 4.930756 4.206157 2.895181 14 H 3.326011 4.931093 4.296062 2.499183 1.747612 15 C 3.771623 3.595209 3.598566 4.162543 5.690998 16 C 2.997562 3.918222 3.452733 2.676277 3.884889 17 C 2.284698 3.450321 3.921718 3.730788 4.270474 18 H 3.828425 3.030283 3.033936 4.236208 5.806757 19 H 3.696473 4.846992 4.086276 2.589610 3.751937 20 H 2.497157 4.085925 4.851136 4.477708 4.504905 21 H 4.784990 4.587596 4.590509 5.063780 6.708280 22 O 2.938508 3.287524 4.069381 4.536043 5.409877 23 O 3.857110 4.064699 3.288840 3.059889 4.903373 11 12 13 14 15 11 H 0.000000 12 H 2.591989 0.000000 13 H 1.747637 2.499280 0.000000 14 H 2.895290 4.206437 2.345837 0.000000 15 C 5.688711 4.156484 4.968739 4.971556 0.000000 16 C 4.267320 3.723474 3.331994 2.807680 2.260420 17 C 3.882253 2.668926 2.804787 3.337139 2.260549 18 H 5.804762 4.230859 5.402583 5.404904 1.096753 19 H 4.500569 4.470219 3.449015 2.348551 3.216617 20 H 3.750843 2.584541 2.347840 3.455804 3.216501 21 H 6.706078 5.058231 5.843617 5.846335 1.098752 22 O 4.902047 3.054586 4.030061 4.653047 1.423480 23 O 5.406411 4.528765 4.648162 4.031140 1.423534 16 17 18 19 20 16 C 0.000000 17 C 1.383042 0.000000 18 H 2.949508 2.949485 0.000000 19 H 1.079448 2.223105 3.942889 0.000000 20 H 2.222813 1.079497 3.942920 2.730420 0.000000 21 H 3.046238 3.046530 1.807494 3.846629 3.846462 22 O 2.259807 1.390650 2.070884 3.256883 2.083718 23 O 1.390472 2.259915 2.070826 2.083696 3.256681 21 22 23 21 H 0.000000 22 O 2.067581 0.000000 23 O 2.067637 2.294443 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 0.752976 0.700259 1.472273 2 6 0 0.755963 -0.710604 1.467585 3 6 0 1.071718 -1.364798 0.289101 4 6 0 2.085225 -0.773344 -0.667763 5 6 0 2.081538 0.782246 -0.662966 6 6 0 1.065227 1.363064 0.297560 7 1 0 0.309247 1.239541 2.305683 8 1 0 0.314749 -1.257203 2.297582 9 1 0 0.922002 -2.440746 0.216293 10 1 0 3.080934 -1.129708 -0.367642 11 1 0 3.075489 1.141617 -0.360698 12 1 0 0.911043 2.438830 0.231601 13 1 0 1.924273 1.180045 -1.675026 14 1 0 1.929969 -1.165774 -1.682224 15 6 0 -2.449373 -0.003792 0.364121 16 6 0 -0.735791 -0.687731 -0.941775 17 6 0 -0.737784 0.695301 -0.936576 18 1 0 -2.317628 -0.007435 1.452926 19 1 0 -0.410332 -1.358274 -1.722579 20 1 0 -0.415384 1.372126 -1.713286 21 1 0 -3.515821 -0.004766 0.099648 22 8 0 -1.823728 1.146472 -0.194231 23 8 0 -1.819614 -1.147954 -0.202224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9287583 1.0183829 0.9496897 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 651.0944189205 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\endo_TS_03_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.002193 -0.012920 0.000633 Ang= 1.50 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=164757679. 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) = -500.489812403 A.U. after 13 cycles NFock= 13 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 -0.001810681 0.001213293 0.001498368 2 6 -0.001780709 -0.001197030 0.001470833 3 6 0.001687918 -0.000080541 -0.002359316 4 6 -0.001249583 0.000985227 0.000023443 5 6 -0.001247613 -0.000982209 0.000016235 6 6 0.001737051 -0.000119438 -0.002394332 7 1 0.000752456 0.000045185 -0.000313932 8 1 0.000768786 -0.000051462 -0.000318177 9 1 -0.000505693 0.000133237 0.001225687 10 1 0.000220295 0.000012116 -0.000327293 11 1 0.000224678 -0.000002733 -0.000321255 12 1 -0.000580670 -0.000144168 0.001284866 13 1 0.000296599 0.000009793 0.000330983 14 1 0.000299258 -0.000021375 0.000326551 15 6 -0.000682505 -0.000002981 -0.001855716 16 6 -0.000033916 0.003089263 0.002194363 17 6 -0.000112230 -0.002819429 0.002359572 18 1 0.001180012 -0.000000412 0.000056313 19 1 -0.000409895 -0.001513450 -0.001925833 20 1 -0.000438626 0.001502102 -0.001905123 21 1 0.000447848 -0.000002438 0.000818800 22 8 0.000605245 -0.000045229 0.000062558 23 8 0.000631974 -0.000007321 0.000052404 ------------------------------------------------------------------- Cartesian Forces: Max 0.003089263 RMS 0.001135329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001281186 RMS 0.000440331 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 --- -0.03812 0.00028 0.00201 0.00228 0.00365 Eigenvalues --- 0.01309 0.01378 0.01452 0.01564 0.02213 Eigenvalues --- 0.02266 0.02427 0.02682 0.03134 0.03200 Eigenvalues --- 0.03553 0.04067 0.04309 0.04520 0.04972 Eigenvalues --- 0.05117 0.05367 0.06465 0.06755 0.07453 Eigenvalues --- 0.07459 0.07943 0.08441 0.08768 0.09070 Eigenvalues --- 0.09437 0.10000 0.10608 0.10983 0.11798 Eigenvalues --- 0.11875 0.12674 0.14411 0.18366 0.18768 Eigenvalues --- 0.23452 0.25476 0.25849 0.26007 0.28514 Eigenvalues --- 0.29716 0.29899 0.30366 0.31511 0.31895 Eigenvalues --- 0.32223 0.32737 0.33963 0.35283 0.35296 Eigenvalues --- 0.35967 0.36065 0.37447 0.38911 0.39200 Eigenvalues --- 0.41351 0.41653 0.43652 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56569 -0.56534 0.17439 -0.17419 -0.14398 D79 R21 D11 D5 D14 1 0.14349 0.12373 0.11839 -0.11828 0.11552 RFO step: Lambda0=4.741843564D-05 Lambda=-7.85649534D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02966372 RMS(Int)= 0.00061194 Iteration 2 RMS(Cart)= 0.00074030 RMS(Int)= 0.00013720 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00013720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66616 -0.00065 0.00000 0.00076 0.00071 2.66688 R2 2.61627 0.00098 0.00000 -0.00201 -0.00203 2.61424 R3 2.05476 0.00008 0.00000 0.00025 0.00025 2.05501 R4 2.61609 0.00099 0.00000 -0.00181 -0.00183 2.61426 R5 2.05480 0.00008 0.00000 0.00021 0.00021 2.05501 R6 2.86130 0.00035 0.00000 0.00147 0.00150 2.86280 R7 2.05744 -0.00002 0.00000 0.00020 0.00020 2.05764 R8 4.32601 0.00046 0.00000 0.03230 0.03229 4.35831 R9 2.93966 0.00059 0.00000 0.00478 0.00485 2.94451 R10 2.07741 -0.00030 0.00000 -0.00094 -0.00094 2.07648 R11 2.07632 -0.00028 0.00000 -0.00082 -0.00082 2.07550 R12 2.86145 0.00035 0.00000 0.00135 0.00138 2.86283 R13 2.07737 -0.00030 0.00000 -0.00089 -0.00089 2.07648 R14 2.07633 -0.00028 0.00000 -0.00084 -0.00084 2.07549 R15 2.05746 -0.00003 0.00000 0.00018 0.00018 2.05764 R16 4.31745 0.00050 0.00000 0.03926 0.03926 4.35671 R17 2.07256 -0.00003 0.00000 0.00106 0.00106 2.07362 R18 2.07634 0.00019 0.00000 0.00264 0.00264 2.07898 R19 2.68999 0.00013 0.00000 0.00236 0.00235 2.69233 R20 2.69009 0.00014 0.00000 0.00218 0.00216 2.69225 R21 2.61357 0.00128 0.00000 -0.00097 -0.00098 2.61259 R22 2.03986 0.00055 0.00000 0.00225 0.00225 2.04211 R23 2.62761 0.00063 0.00000 -0.00183 -0.00182 2.62579 R24 2.03995 0.00055 0.00000 0.00216 0.00216 2.04212 R25 2.62795 0.00063 0.00000 -0.00216 -0.00216 2.62578 A1 2.06626 0.00001 0.00000 0.00220 0.00220 2.06847 A2 2.09367 -0.00001 0.00000 -0.00282 -0.00294 2.09074 A3 2.10011 -0.00009 0.00000 -0.00387 -0.00397 2.09614 A4 2.06674 0.00004 0.00000 0.00181 0.00181 2.06855 A5 2.09357 -0.00002 0.00000 -0.00269 -0.00282 2.09076 A6 2.09994 -0.00010 0.00000 -0.00372 -0.00383 2.09611 A7 2.10139 -0.00010 0.00000 0.00229 0.00229 2.10368 A8 2.08583 -0.00012 0.00000 -0.00842 -0.00848 2.07734 A9 1.70910 0.00045 0.00000 0.00037 0.00042 1.70952 A10 2.02174 0.00000 0.00000 0.00262 0.00266 2.02440 A11 1.64405 -0.00003 0.00000 -0.00574 -0.00579 1.63826 A12 1.71909 0.00011 0.00000 0.01442 0.01445 1.73354 A13 1.96826 -0.00009 0.00000 0.00045 0.00041 1.96868 A14 1.88296 0.00019 0.00000 0.00265 0.00266 1.88562 A15 1.92771 -0.00027 0.00000 -0.00373 -0.00372 1.92399 A16 1.90231 -0.00004 0.00000 0.00205 0.00204 1.90435 A17 1.93871 0.00023 0.00000 -0.00126 -0.00124 1.93747 A18 1.83824 -0.00002 0.00000 0.00004 0.00004 1.83829 A19 1.96830 -0.00008 0.00000 0.00042 0.00039 1.96869 A20 1.90246 -0.00003 0.00000 0.00191 0.00190 1.90436 A21 1.93858 0.00022 0.00000 -0.00117 -0.00116 1.93742 A22 1.88288 0.00018 0.00000 0.00275 0.00276 1.88564 A23 1.92768 -0.00026 0.00000 -0.00370 -0.00369 1.92398 A24 1.83831 -0.00002 0.00000 -0.00001 -0.00001 1.83830 A25 2.10131 -0.00009 0.00000 0.00234 0.00232 2.10363 A26 2.08575 -0.00013 0.00000 -0.00826 -0.00832 2.07742 A27 1.71168 0.00041 0.00000 -0.00180 -0.00175 1.70993 A28 2.02152 -0.00001 0.00000 0.00286 0.00291 2.02443 A29 1.64578 -0.00008 0.00000 -0.00705 -0.00710 1.63868 A30 1.71561 0.00021 0.00000 0.01688 0.01690 1.73251 A31 1.93430 -0.00104 0.00000 -0.01205 -0.01206 1.92224 A32 1.91696 0.00028 0.00000 -0.00111 -0.00092 1.91603 A33 1.91681 0.00028 0.00000 -0.00095 -0.00077 1.91604 A34 1.91017 0.00023 0.00000 0.00465 0.00479 1.91496 A35 1.91018 0.00023 0.00000 0.00465 0.00478 1.91497 A36 1.87443 0.00005 0.00000 0.00542 0.00469 1.87912 A37 1.87012 -0.00022 0.00000 -0.00221 -0.00221 1.86792 A38 1.53793 0.00032 0.00000 0.00841 0.00828 1.54621 A39 1.80449 0.00104 0.00000 0.00680 0.00692 1.81141 A40 2.24508 -0.00081 0.00000 -0.02734 -0.02726 2.21782 A41 1.90483 -0.00028 0.00000 0.00279 0.00255 1.90738 A42 1.99778 0.00056 0.00000 0.01809 0.01813 2.01592 A43 1.86833 -0.00006 0.00000 -0.00067 -0.00067 1.86767 A44 1.54051 0.00022 0.00000 0.00601 0.00588 1.54639 A45 1.80604 0.00098 0.00000 0.00537 0.00548 1.81151 A46 2.24445 -0.00082 0.00000 -0.02673 -0.02666 2.21779 A47 1.90452 -0.00028 0.00000 0.00309 0.00285 1.90736 A48 1.99752 0.00056 0.00000 0.01835 0.01844 2.01596 A49 1.86548 0.00026 0.00000 -0.00011 -0.00104 1.86444 A50 1.86544 0.00026 0.00000 -0.00008 -0.00100 1.86444 D1 0.00070 0.00000 0.00000 -0.00064 -0.00064 0.00006 D2 -2.91327 0.00040 0.00000 0.02237 0.02240 -2.89087 D3 2.91366 -0.00041 0.00000 -0.02296 -0.02298 2.89068 D4 -0.00030 -0.00001 0.00000 0.00005 0.00005 -0.00025 D5 -0.59678 -0.00030 0.00000 0.00928 0.00928 -0.58749 D6 2.96690 0.00030 0.00000 0.01687 0.01682 2.98373 D7 1.14578 -0.00017 0.00000 0.00039 0.00035 1.14613 D8 2.77431 0.00010 0.00000 0.03154 0.03156 2.80587 D9 0.05481 0.00070 0.00000 0.03913 0.03910 0.09391 D10 -1.76632 0.00023 0.00000 0.02265 0.02262 -1.74370 D11 0.59574 0.00030 0.00000 -0.00843 -0.00844 0.58730 D12 -2.96686 -0.00029 0.00000 -0.01730 -0.01725 -2.98412 D13 -1.14319 0.00008 0.00000 -0.00242 -0.00238 -1.14558 D14 -2.77434 -0.00009 0.00000 -0.03139 -0.03140 -2.80575 D15 -0.05376 -0.00068 0.00000 -0.04026 -0.04022 -0.09398 D16 1.76992 -0.00031 0.00000 -0.02538 -0.02535 1.74457 D17 -0.56517 -0.00025 0.00000 0.00884 0.00885 -0.55633 D18 1.53662 -0.00022 0.00000 0.01348 0.01347 1.55009 D19 -2.74596 -0.00028 0.00000 0.01305 0.01304 -2.73292 D20 2.98267 0.00035 0.00000 0.01996 0.01999 3.00266 D21 -1.19872 0.00038 0.00000 0.02459 0.02461 -1.17411 D22 0.80189 0.00032 0.00000 0.02416 0.02418 0.82607 D23 1.21038 0.00024 0.00000 0.00620 0.00622 1.21660 D24 -2.97102 0.00027 0.00000 0.01084 0.01084 -2.96017 D25 -0.97041 0.00021 0.00000 0.01041 0.01042 -0.95999 D26 0.99322 -0.00018 0.00000 -0.00120 -0.00123 0.99199 D27 -3.01997 -0.00098 0.00000 -0.02774 -0.02772 -3.04770 D28 -1.01782 -0.00024 0.00000 -0.00652 -0.00633 -1.02415 D29 -1.12737 -0.00015 0.00000 -0.00242 -0.00245 -1.12981 D30 1.14262 -0.00094 0.00000 -0.02895 -0.02894 1.11368 D31 -3.13841 -0.00021 0.00000 -0.00773 -0.00755 3.13723 D32 3.11512 -0.00016 0.00000 -0.00620 -0.00624 3.10888 D33 -0.89808 -0.00096 0.00000 -0.03274 -0.03273 -0.93081 D34 1.10408 -0.00023 0.00000 -0.01151 -0.01134 1.09273 D35 0.00001 0.00001 0.00000 -0.00021 -0.00021 -0.00020 D36 2.09071 0.00016 0.00000 0.00482 0.00481 2.09552 D37 -2.17464 0.00025 0.00000 0.00528 0.00527 -2.16937 D38 -2.09066 -0.00015 0.00000 -0.00522 -0.00521 -2.09587 D39 0.00004 0.00000 0.00000 -0.00019 -0.00019 -0.00016 D40 2.01787 0.00009 0.00000 0.00026 0.00026 2.01813 D41 2.17478 -0.00023 0.00000 -0.00578 -0.00577 2.16901 D42 -2.01770 -0.00008 0.00000 -0.00075 -0.00075 -2.01846 D43 0.00013 0.00000 0.00000 -0.00029 -0.00029 -0.00017 D44 0.56556 0.00025 0.00000 -0.00886 -0.00887 0.55669 D45 -2.98330 -0.00036 0.00000 -0.01877 -0.01879 -3.00209 D46 -1.21408 -0.00016 0.00000 -0.00287 -0.00289 -1.21697 D47 -1.53640 0.00021 0.00000 -0.01337 -0.01336 -1.54976 D48 1.19794 -0.00040 0.00000 -0.02327 -0.02329 1.17465 D49 2.96715 -0.00020 0.00000 -0.00738 -0.00739 2.95977 D50 2.74616 0.00027 0.00000 -0.01295 -0.01294 2.73322 D51 -0.80269 -0.00034 0.00000 -0.02285 -0.02287 -0.82555 D52 0.96653 -0.00014 0.00000 -0.00696 -0.00696 0.95957 D53 -0.99378 0.00017 0.00000 0.00153 0.00155 -0.99223 D54 3.01952 0.00098 0.00000 0.02799 0.02796 3.04748 D55 1.01688 0.00028 0.00000 0.00715 0.00696 1.02384 D56 1.12754 0.00014 0.00000 0.00211 0.00214 1.12969 D57 -1.14235 0.00095 0.00000 0.02857 0.02856 -1.11379 D58 3.13820 0.00025 0.00000 0.00773 0.00756 -3.13743 D59 -3.11537 0.00015 0.00000 0.00629 0.00633 -3.10904 D60 0.89793 0.00096 0.00000 0.03275 0.03274 0.93067 D61 -1.10471 0.00025 0.00000 0.01191 0.01174 -1.09297 D62 1.95396 0.00061 0.00000 0.07300 0.07289 2.02685 D63 -2.20199 -0.00035 0.00000 0.06034 0.06042 -2.14157 D64 -0.12988 0.00009 0.00000 0.07156 0.07156 -0.05832 D65 -1.95450 -0.00062 0.00000 -0.07241 -0.07230 -2.02680 D66 2.20154 0.00034 0.00000 -0.05984 -0.05993 2.14161 D67 0.12943 -0.00010 0.00000 -0.07107 -0.07107 0.05836 D68 0.00002 0.00000 0.00000 0.00004 0.00005 0.00006 D69 1.77650 -0.00014 0.00000 -0.00517 -0.00518 1.77132 D70 -1.94370 -0.00097 0.00000 -0.00727 -0.00729 -1.95099 D71 -1.77482 0.00015 0.00000 0.00361 0.00364 -1.77118 D72 0.00167 0.00001 0.00000 -0.00159 -0.00158 0.00008 D73 2.56466 -0.00083 0.00000 -0.00370 -0.00370 2.56096 D74 1.94297 0.00096 0.00000 0.00813 0.00816 1.95113 D75 -2.56373 0.00082 0.00000 0.00292 0.00294 -2.56080 D76 -0.00074 -0.00001 0.00000 0.00082 0.00082 0.00008 D77 1.90558 0.00022 0.00000 0.04596 0.04593 1.95150 D78 -0.08052 0.00008 0.00000 0.04403 0.04399 -0.03652 D79 -2.73556 0.00122 0.00000 0.06361 0.06380 -2.67176 D80 -1.90298 -0.00035 0.00000 -0.04844 -0.04840 -1.95138 D81 0.08170 -0.00006 0.00000 -0.04533 -0.04530 0.03640 D82 2.73457 -0.00122 0.00000 -0.06282 -0.06296 2.67161 Item Value Threshold Converged? Maximum Force 0.001281 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.215667 0.001800 NO RMS Displacement 0.029622 0.001200 NO Predicted change in Energy=-3.957256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538759 1.302126 0.070098 2 6 0 -1.537251 2.713375 0.068616 3 6 0 -1.894747 3.373044 -1.093643 4 6 0 -2.938419 2.786206 -2.021743 5 6 0 -2.940157 1.228040 -2.020029 6 6 0 -1.897608 0.640885 -1.090838 7 1 0 -1.046018 0.762161 0.875221 8 1 0 -1.043564 3.253997 0.872717 9 1 0 -1.755388 4.451296 -1.153303 10 1 0 -3.924094 3.147420 -1.697109 11 1 0 -3.926583 0.869733 -1.694450 12 1 0 -1.760266 -0.437731 -1.148527 13 1 0 -2.808769 0.833072 -3.036397 14 1 0 -2.805984 3.178696 -3.038942 15 6 0 1.679931 2.002134 -1.229185 16 6 0 -0.122267 2.694110 -2.403781 17 6 0 -0.123933 1.311587 -2.402113 18 1 0 1.677296 2.003503 -0.131874 19 1 0 -0.485736 3.345031 -3.186068 20 1 0 -0.488917 0.659687 -3.182881 21 1 0 2.713742 2.000399 -1.605429 22 8 0 0.990885 0.852193 -1.711562 23 8 0 0.993707 3.152504 -1.714422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411251 0.000000 3 C 2.402025 1.383406 0.000000 4 C 2.921874 2.517574 1.514926 0.000000 5 C 2.517546 2.921781 2.559710 1.558168 0.000000 6 C 1.383397 2.401959 2.732162 2.559741 1.514944 7 H 1.087464 2.167755 3.378384 4.008783 3.491029 8 H 2.167767 1.087464 2.145986 3.491017 4.008684 9 H 3.385397 2.135659 1.088856 2.219521 3.541789 10 H 3.495419 3.000532 2.129161 1.098825 2.180923 11 H 3.000383 3.495186 3.279618 2.180931 1.098828 12 H 2.135701 3.385357 3.813543 3.541797 2.219561 13 H 3.388695 3.846219 3.325837 2.204782 1.098302 14 H 3.846233 3.388675 2.156922 1.098308 2.204823 15 C 3.540919 3.541244 3.830938 4.751008 4.750776 16 C 3.172404 2.848736 2.306316 2.843439 3.199551 17 C 2.848447 3.172850 3.016203 3.200080 2.843252 18 H 3.297838 3.298095 3.944634 5.048669 5.048500 19 H 3.985592 3.478166 2.522764 2.771929 3.444631 20 H 3.478041 3.986084 3.701834 3.445342 2.771971 21 H 4.623715 4.624035 4.835726 5.721690 5.721451 22 O 3.126636 3.608948 3.881157 4.390450 3.960998 23 O 3.608572 3.126948 2.962628 3.961090 4.390016 6 7 8 9 10 6 C 0.000000 7 H 2.145997 0.000000 8 H 3.378357 2.491839 0.000000 9 H 3.813576 4.269407 2.458653 0.000000 10 H 3.279775 4.537583 3.861711 2.588262 0.000000 11 H 2.129192 3.861662 4.537275 4.223094 2.277690 12 H 1.088854 2.458749 4.269420 4.889032 4.223316 13 H 2.156931 4.291046 4.925241 4.212742 2.897214 14 H 3.325769 4.925220 4.291022 2.505772 1.746901 15 C 3.830264 3.660171 3.660953 4.219665 5.738965 16 C 3.015193 3.916325 3.449304 2.705269 3.893425 17 C 2.305473 3.448628 3.917038 3.752192 4.278847 18 H 3.944145 3.157786 3.158484 4.338011 5.927401 19 H 3.700781 4.845535 4.097950 2.639692 3.752113 20 H 2.522183 4.097445 4.846230 4.483239 4.494081 21 H 4.835042 4.671473 4.672265 5.117073 6.736833 22 O 2.961983 3.293710 4.072609 4.561492 5.424508 23 O 3.880308 4.071912 3.294550 3.091802 4.917834 11 12 13 14 15 11 H 0.000000 12 H 2.588517 0.000000 13 H 1.746905 2.505664 0.000000 14 H 2.897363 4.212569 2.345627 0.000000 15 C 5.738624 4.218341 4.978067 4.978248 0.000000 16 C 4.278355 3.750618 3.328807 2.800106 2.259740 17 C 3.893092 2.703549 2.799935 3.329421 2.259766 18 H 5.927103 4.337055 5.470918 5.471008 1.097315 19 H 4.493490 4.481662 3.424737 2.330851 3.212924 20 H 3.751945 2.638039 2.330929 3.425627 3.212942 21 H 6.736486 5.115661 5.823096 5.823291 1.100149 22 O 4.917529 3.090267 4.024044 4.646587 1.424722 23 O 5.424085 4.560087 4.646095 4.024014 1.424679 16 17 18 19 20 16 C 0.000000 17 C 1.382525 0.000000 18 H 2.979418 2.979457 0.000000 19 H 1.080639 2.209158 3.975741 0.000000 20 H 2.209141 1.080641 3.975798 2.685347 0.000000 21 H 3.026805 3.026809 1.801553 3.813544 3.813514 22 O 2.260737 1.389506 2.071735 3.250972 2.095628 23 O 1.389510 2.260755 2.071704 2.095605 3.250950 21 22 23 21 H 0.000000 22 O 2.073132 0.000000 23 O 2.073100 2.300314 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 0.789324 0.705025 1.473351 2 6 0 0.789850 -0.706226 1.472832 3 6 0 1.088194 -1.366189 0.294167 4 6 0 2.081969 -0.778482 -0.686655 5 6 0 2.081466 0.779686 -0.686009 6 6 0 1.087116 1.365973 0.295109 7 1 0 0.337759 1.244836 2.302368 8 1 0 0.338900 -1.247002 2.301556 9 1 0 0.947567 -2.444685 0.242416 10 1 0 3.083548 -1.138028 -0.412823 11 1 0 3.082769 1.139661 -0.411723 12 1 0 0.945384 2.444346 0.243870 13 1 0 1.897487 1.173748 -1.694540 14 1 0 1.898078 -1.171879 -1.695467 15 6 0 -2.490771 -0.000591 0.341454 16 6 0 -0.750216 -0.690763 -0.923677 17 6 0 -0.750531 0.691762 -0.922964 18 1 0 -2.431808 -0.001186 1.437184 19 1 0 -0.426413 -1.341702 -1.723183 20 1 0 -0.427082 1.343645 -1.721847 21 1 0 -3.542535 -0.000630 0.018777 22 8 0 -1.829115 1.150014 -0.176380 23 8 0 -1.828644 -1.150300 -0.177650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9266410 1.0050072 0.9374111 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 649.1695924762 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\endo_TS_03_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001590 -0.003151 0.000505 Ang= 0.41 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=164757679. 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) = -500.490223307 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -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 -0.000001189 0.000073408 0.000007864 2 6 -0.000014442 -0.000068001 -0.000015698 3 6 0.000067785 0.000059220 -0.000230063 4 6 -0.000154179 -0.000006744 0.000088432 5 6 -0.000156986 0.000005920 0.000084429 6 6 0.000079488 -0.000090033 -0.000261255 7 1 -0.000110390 -0.000023205 0.000080376 8 1 -0.000103346 0.000022023 0.000079206 9 1 -0.000033530 -0.000001458 -0.000015605 10 1 0.000041891 -0.000016418 -0.000026745 11 1 0.000047617 0.000015966 -0.000025235 12 1 -0.000061894 -0.000002226 0.000006652 13 1 -0.000004486 0.000018915 0.000025111 14 1 -0.000005285 -0.000022667 0.000027241 15 6 -0.000184729 -0.000012214 0.000098727 16 6 -0.000079761 0.000085570 0.000191276 17 6 -0.000114616 -0.000036314 0.000231215 18 1 0.000152135 -0.000002306 -0.000383341 19 1 0.000077218 0.000058438 -0.000054100 20 1 0.000078736 -0.000059142 -0.000057328 21 1 -0.000024538 -0.000001042 -0.000243266 22 8 0.000264131 0.000688531 0.000196413 23 8 0.000240372 -0.000686221 0.000195694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688531 RMS 0.000163056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495656 RMS 0.000117807 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 --- -0.03795 0.00028 0.00099 0.00228 0.00365 Eigenvalues --- 0.01308 0.01412 0.01452 0.01583 0.02215 Eigenvalues --- 0.02265 0.02426 0.02682 0.03129 0.03198 Eigenvalues --- 0.03553 0.04067 0.04312 0.04520 0.04975 Eigenvalues --- 0.05117 0.05372 0.06462 0.06718 0.07446 Eigenvalues --- 0.07458 0.07942 0.08441 0.08755 0.09063 Eigenvalues --- 0.09432 0.09990 0.10609 0.10979 0.11788 Eigenvalues --- 0.11856 0.12666 0.14406 0.18360 0.18738 Eigenvalues --- 0.23433 0.25471 0.25848 0.25985 0.28513 Eigenvalues --- 0.29690 0.29892 0.30366 0.31511 0.31895 Eigenvalues --- 0.32214 0.32734 0.33958 0.35283 0.35296 Eigenvalues --- 0.35966 0.36065 0.37433 0.38911 0.39197 Eigenvalues --- 0.41347 0.41644 0.43651 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 0.56574 0.56571 -0.17230 0.17217 0.14923 D79 R21 D11 D5 D14 1 -0.14877 -0.12383 -0.11796 0.11779 -0.11337 RFO step: Lambda0=7.263582239D-07 Lambda=-1.72729767D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03660587 RMS(Int)= 0.00150573 Iteration 2 RMS(Cart)= 0.00180735 RMS(Int)= 0.00043617 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00043617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66688 -0.00004 0.00000 0.00057 0.00043 2.66731 R2 2.61424 0.00004 0.00000 -0.00019 -0.00026 2.61398 R3 2.05501 0.00002 0.00000 -0.00015 -0.00015 2.05486 R4 2.61426 0.00003 0.00000 -0.00044 -0.00051 2.61375 R5 2.05501 0.00002 0.00000 -0.00013 -0.00013 2.05488 R6 2.86280 0.00003 0.00000 -0.00010 0.00000 2.86280 R7 2.05764 0.00000 0.00000 0.00011 0.00011 2.05775 R8 4.35831 0.00012 0.00000 0.00518 0.00515 4.36346 R9 2.94451 -0.00004 0.00000 -0.00022 0.00003 2.94454 R10 2.07648 -0.00005 0.00000 -0.00021 -0.00021 2.07626 R11 2.07550 -0.00003 0.00000 0.00008 0.00008 2.07559 R12 2.86283 0.00003 0.00000 -0.00003 0.00007 2.86290 R13 2.07648 -0.00006 0.00000 -0.00025 -0.00025 2.07623 R14 2.07549 -0.00003 0.00000 0.00006 0.00006 2.07555 R15 2.05764 -0.00001 0.00000 0.00012 0.00012 2.05775 R16 4.35671 0.00013 0.00000 0.00312 0.00309 4.35981 R17 2.07362 -0.00038 0.00000 -0.00157 -0.00157 2.07205 R18 2.07898 0.00006 0.00000 0.00384 0.00384 2.08283 R19 2.69233 -0.00050 0.00000 -0.00521 -0.00528 2.68706 R20 2.69225 -0.00048 0.00000 -0.00478 -0.00486 2.68739 R21 2.61259 -0.00003 0.00000 -0.00122 -0.00123 2.61136 R22 2.04211 0.00005 0.00000 0.00062 0.00062 2.04273 R23 2.62579 0.00007 0.00000 -0.00122 -0.00120 2.62460 R24 2.04212 0.00005 0.00000 0.00069 0.00069 2.04281 R25 2.62578 0.00008 0.00000 -0.00069 -0.00065 2.62513 A1 2.06847 0.00000 0.00000 0.00037 0.00044 2.06891 A2 2.09074 -0.00001 0.00000 0.00013 0.00007 2.09081 A3 2.09614 0.00002 0.00000 0.00134 0.00129 2.09743 A4 2.06855 0.00002 0.00000 0.00049 0.00055 2.06910 A5 2.09076 -0.00002 0.00000 0.00000 -0.00006 2.09070 A6 2.09611 0.00001 0.00000 0.00123 0.00119 2.09730 A7 2.10368 -0.00007 0.00000 0.00097 0.00094 2.10462 A8 2.07734 0.00002 0.00000 0.00014 0.00005 2.07739 A9 1.70952 0.00010 0.00000 -0.00583 -0.00572 1.70380 A10 2.02440 0.00001 0.00000 -0.00065 -0.00052 2.02387 A11 1.63826 -0.00002 0.00000 0.00276 0.00261 1.64087 A12 1.73354 0.00000 0.00000 0.00219 0.00221 1.73575 A13 1.96868 0.00001 0.00000 0.00050 0.00045 1.96913 A14 1.88562 0.00000 0.00000 0.00053 0.00054 1.88616 A15 1.92399 0.00000 0.00000 -0.00071 -0.00069 1.92329 A16 1.90435 0.00001 0.00000 0.00079 0.00078 1.90513 A17 1.93747 -0.00002 0.00000 -0.00073 -0.00070 1.93677 A18 1.83829 0.00000 0.00000 -0.00038 -0.00039 1.83790 A19 1.96869 0.00001 0.00000 0.00046 0.00041 1.96911 A20 1.90436 0.00001 0.00000 0.00084 0.00083 1.90519 A21 1.93742 -0.00002 0.00000 -0.00074 -0.00070 1.93672 A22 1.88564 0.00000 0.00000 0.00025 0.00027 1.88591 A23 1.92398 0.00000 0.00000 -0.00059 -0.00058 1.92341 A24 1.83830 0.00000 0.00000 -0.00022 -0.00023 1.83807 A25 2.10363 -0.00006 0.00000 0.00040 0.00038 2.10401 A26 2.07742 0.00002 0.00000 -0.00010 -0.00019 2.07724 A27 1.70993 0.00009 0.00000 -0.00530 -0.00519 1.70474 A28 2.02443 0.00001 0.00000 -0.00075 -0.00063 2.02380 A29 1.63868 -0.00002 0.00000 0.00313 0.00299 1.64167 A30 1.73251 0.00002 0.00000 0.00347 0.00349 1.73600 A31 1.92224 0.00004 0.00000 -0.00157 -0.00160 1.92063 A32 1.91603 0.00007 0.00000 -0.00179 -0.00118 1.91485 A33 1.91604 0.00008 0.00000 -0.00215 -0.00153 1.91451 A34 1.91496 -0.00004 0.00000 0.00194 0.00251 1.91746 A35 1.91497 -0.00004 0.00000 0.00197 0.00252 1.91749 A36 1.87912 -0.00011 0.00000 0.00168 -0.00068 1.87843 A37 1.86792 -0.00001 0.00000 -0.00064 -0.00062 1.86730 A38 1.54621 -0.00013 0.00000 -0.00013 -0.00023 1.54598 A39 1.81141 0.00040 0.00000 -0.00697 -0.00651 1.80490 A40 2.21782 0.00009 0.00000 0.00082 0.00104 2.21886 A41 1.90738 -0.00020 0.00000 -0.00064 -0.00143 1.90595 A42 2.01592 0.00000 0.00000 0.00402 0.00444 2.02035 A43 1.86767 0.00001 0.00000 0.00089 0.00090 1.86857 A44 1.54639 -0.00014 0.00000 0.00107 0.00097 1.54737 A45 1.81151 0.00040 0.00000 -0.00741 -0.00695 1.80456 A46 2.21779 0.00009 0.00000 0.00014 0.00036 2.21815 A47 1.90736 -0.00020 0.00000 -0.00079 -0.00156 1.90580 A48 2.01596 0.00000 0.00000 0.00345 0.00386 2.01982 A49 1.86444 0.00026 0.00000 0.00435 0.00137 1.86580 A50 1.86444 0.00026 0.00000 0.00441 0.00137 1.86582 D1 0.00006 0.00000 0.00000 -0.00015 -0.00015 -0.00009 D2 -2.89087 -0.00003 0.00000 -0.00797 -0.00792 -2.89879 D3 2.89068 0.00003 0.00000 0.00820 0.00815 2.89883 D4 -0.00025 0.00000 0.00000 0.00038 0.00038 0.00013 D5 -0.58749 -0.00008 0.00000 0.00271 0.00271 -0.58479 D6 2.98373 0.00001 0.00000 0.00406 0.00401 2.98773 D7 1.14613 -0.00007 0.00000 0.00324 0.00312 1.14924 D8 2.80587 -0.00011 0.00000 -0.00548 -0.00545 2.80042 D9 0.09391 -0.00001 0.00000 -0.00414 -0.00415 0.08976 D10 -1.74370 -0.00010 0.00000 -0.00496 -0.00504 -1.74874 D11 0.58730 0.00008 0.00000 -0.00357 -0.00356 0.58373 D12 -2.98412 -0.00001 0.00000 -0.00251 -0.00245 -2.98657 D13 -1.14558 0.00006 0.00000 -0.00346 -0.00333 -1.14891 D14 -2.80575 0.00010 0.00000 0.00408 0.00405 -2.80169 D15 -0.09398 0.00002 0.00000 0.00515 0.00516 -0.08882 D16 1.74457 0.00008 0.00000 0.00420 0.00428 1.74885 D17 -0.55633 -0.00008 0.00000 0.00459 0.00462 -0.55171 D18 1.55009 -0.00006 0.00000 0.00626 0.00625 1.55634 D19 -2.73292 -0.00006 0.00000 0.00573 0.00573 -2.72719 D20 3.00266 0.00001 0.00000 0.00338 0.00342 3.00607 D21 -1.17411 0.00002 0.00000 0.00505 0.00505 -1.16906 D22 0.82607 0.00002 0.00000 0.00452 0.00453 0.83060 D23 1.21660 0.00001 0.00000 -0.00038 -0.00032 1.21627 D24 -2.96017 0.00003 0.00000 0.00129 0.00131 -2.95886 D25 -0.95999 0.00003 0.00000 0.00076 0.00079 -0.95920 D26 0.99199 -0.00005 0.00000 0.00342 0.00328 0.99528 D27 -3.04770 -0.00001 0.00000 0.00411 0.00417 -3.04353 D28 -1.02415 -0.00001 0.00000 0.00760 0.00810 -1.01605 D29 -1.12981 0.00000 0.00000 0.00283 0.00273 -1.12708 D30 1.11368 0.00005 0.00000 0.00351 0.00362 1.11730 D31 3.13723 0.00005 0.00000 0.00700 0.00755 -3.13841 D32 3.10888 -0.00001 0.00000 0.00254 0.00233 3.11121 D33 -0.93081 0.00004 0.00000 0.00323 0.00322 -0.92759 D34 1.09273 0.00004 0.00000 0.00671 0.00715 1.09989 D35 -0.00020 0.00000 0.00000 -0.00210 -0.00210 -0.00230 D36 2.09552 0.00001 0.00000 -0.00091 -0.00093 2.09460 D37 -2.16937 0.00001 0.00000 -0.00110 -0.00111 -2.17048 D38 -2.09587 -0.00001 0.00000 -0.00363 -0.00361 -2.09949 D39 -0.00016 0.00000 0.00000 -0.00244 -0.00244 -0.00260 D40 2.01813 -0.00001 0.00000 -0.00263 -0.00262 2.01551 D41 2.16901 -0.00001 0.00000 -0.00323 -0.00321 2.16580 D42 -2.01846 0.00001 0.00000 -0.00203 -0.00204 -2.02049 D43 -0.00017 0.00000 0.00000 -0.00222 -0.00222 -0.00239 D44 0.55669 0.00007 0.00000 -0.00133 -0.00135 0.55534 D45 -3.00209 -0.00002 0.00000 -0.00249 -0.00252 -3.00461 D46 -1.21697 0.00000 0.00000 0.00290 0.00284 -1.21413 D47 -1.54976 0.00006 0.00000 -0.00284 -0.00283 -1.55259 D48 1.17465 -0.00003 0.00000 -0.00400 -0.00400 1.17064 D49 2.95977 -0.00002 0.00000 0.00138 0.00136 2.96112 D50 2.73322 0.00006 0.00000 -0.00241 -0.00241 2.73082 D51 -0.82555 -0.00003 0.00000 -0.00357 -0.00358 -0.82913 D52 0.95957 -0.00002 0.00000 0.00182 0.00178 0.96135 D53 -0.99223 0.00005 0.00000 -0.00061 -0.00047 -0.99270 D54 3.04748 0.00001 0.00000 -0.00135 -0.00141 3.04607 D55 1.02384 0.00002 0.00000 -0.00451 -0.00501 1.01883 D56 1.12969 0.00000 0.00000 -0.00043 -0.00034 1.12935 D57 -1.11379 -0.00004 0.00000 -0.00117 -0.00128 -1.11507 D58 -3.13743 -0.00004 0.00000 -0.00433 -0.00488 3.14088 D59 -3.10904 0.00000 0.00000 0.00004 0.00024 -3.10880 D60 0.93067 -0.00004 0.00000 -0.00070 -0.00070 0.92997 D61 -1.09297 -0.00003 0.00000 -0.00386 -0.00430 -1.09727 D62 2.02685 0.00015 0.00000 0.12581 0.12544 2.15229 D63 -2.14157 0.00022 0.00000 0.12397 0.12430 -2.01728 D64 -0.05832 0.00008 0.00000 0.12843 0.12836 0.07004 D65 -2.02680 -0.00015 0.00000 -0.12703 -0.12667 -2.15347 D66 2.14161 -0.00022 0.00000 -0.12497 -0.12531 2.01630 D67 0.05836 -0.00008 0.00000 -0.12942 -0.12936 -0.07100 D68 0.00006 0.00000 0.00000 -0.00150 -0.00150 -0.00144 D69 1.77132 -0.00014 0.00000 0.00074 0.00072 1.77204 D70 -1.95099 -0.00038 0.00000 0.00701 0.00683 -1.94416 D71 -1.77118 0.00015 0.00000 -0.00117 -0.00115 -1.77233 D72 0.00008 0.00000 0.00000 0.00107 0.00106 0.00115 D73 2.56096 -0.00023 0.00000 0.00734 0.00718 2.56813 D74 1.95113 0.00037 0.00000 -0.01020 -0.01001 1.94111 D75 -2.56080 0.00023 0.00000 -0.00796 -0.00779 -2.56859 D76 0.00008 -0.00001 0.00000 -0.00168 -0.00168 -0.00161 D77 1.95150 0.00016 0.00000 0.07748 0.07737 2.02888 D78 -0.03652 0.00006 0.00000 0.08191 0.08186 0.04534 D79 -2.67176 0.00021 0.00000 0.07500 0.07510 -2.59666 D80 -1.95138 -0.00017 0.00000 -0.07628 -0.07618 -2.02756 D81 0.03640 -0.00005 0.00000 -0.07924 -0.07920 -0.04280 D82 2.67161 -0.00021 0.00000 -0.07479 -0.07490 2.59671 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.283787 0.001800 NO RMS Displacement 0.036486 0.001200 NO Predicted change in Energy=-9.764459D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563865 1.302387 0.075055 2 6 0 -1.563257 2.713863 0.073502 3 6 0 -1.911048 3.373784 -1.091234 4 6 0 -2.942935 2.785742 -2.031668 5 6 0 -2.944962 1.227561 -2.028739 6 6 0 -1.912396 0.640382 -1.088423 7 1 0 -1.084347 0.762760 0.888244 8 1 0 -1.083133 3.254767 0.885492 9 1 0 -1.773885 4.452510 -1.148419 10 1 0 -3.932632 3.148145 -1.721292 11 1 0 -3.934751 0.868855 -1.714447 12 1 0 -1.777190 -0.438734 -1.142899 13 1 0 -2.802022 0.832469 -3.043535 14 1 0 -2.796549 3.176700 -3.047592 15 6 0 1.715948 2.001047 -1.252269 16 6 0 -0.116277 2.694744 -2.375515 17 6 0 -0.119005 1.312876 -2.374602 18 1 0 1.827470 2.001055 -0.161471 19 1 0 -0.467039 3.347435 -3.162568 20 1 0 -0.471640 0.661121 -3.161648 21 1 0 2.707578 1.999676 -1.733390 22 8 0 0.979968 0.854459 -1.659146 23 8 0 0.983069 3.149866 -1.659080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411477 0.000000 3 C 2.402385 1.383135 0.000000 4 C 2.922407 2.518019 1.514926 0.000000 5 C 2.517733 2.921920 2.560110 1.558185 0.000000 6 C 1.383259 2.402351 2.733404 2.560136 1.514981 7 H 1.087387 2.167940 3.379233 4.009077 3.490948 8 H 2.167879 1.087394 2.146406 3.491229 4.008580 9 H 3.385894 2.135497 1.088915 2.219217 3.542129 10 H 3.499249 3.003967 2.129480 1.098712 2.181435 11 H 3.001894 3.496398 3.280006 2.181464 1.098696 12 H 2.135514 3.385893 3.815217 3.542050 2.219221 13 H 3.388135 3.845789 3.326198 2.204315 1.098335 14 H 3.844930 3.387691 2.156453 1.098352 2.204366 15 C 3.606534 3.608180 3.881423 4.788362 4.788034 16 C 3.168511 2.844609 2.309042 2.848948 3.205361 17 C 2.844037 3.168886 3.017581 3.203361 2.848321 18 H 3.470625 3.472800 4.089666 5.183642 5.182769 19 H 3.983398 3.474947 2.525130 2.779298 3.452469 20 H 3.475691 3.983915 3.703654 3.449373 2.778787 21 H 4.690620 4.692010 4.861301 5.712720 5.712670 22 O 3.111138 3.595476 3.876532 4.388371 3.959909 23 O 3.592670 3.110581 2.957786 3.960419 4.388773 6 7 8 9 10 6 C 0.000000 7 H 2.146591 0.000000 8 H 3.379205 2.492009 0.000000 9 H 3.815116 4.270564 2.459375 0.000000 10 H 3.281882 4.540095 3.863462 2.586453 0.000000 11 H 2.129325 3.861355 4.536958 4.222833 2.279302 12 H 1.088917 2.459505 4.270602 4.891249 4.224472 13 H 2.156570 4.291171 4.925379 4.213457 2.896370 14 H 3.324602 4.924383 4.290809 2.506071 1.746589 15 C 3.878549 3.735881 3.738541 4.266075 5.782929 16 C 3.017127 3.914313 3.447116 2.709828 3.898479 17 C 2.307110 3.446835 3.915188 3.754924 4.282380 18 H 4.086230 3.333760 3.337595 4.466930 6.076811 19 H 3.703954 4.844657 4.095724 2.643073 3.758634 20 H 2.524772 4.097239 4.845645 4.485930 4.498709 21 H 4.858789 4.773010 4.775279 5.142188 6.738807 22 O 2.955897 3.280092 4.061164 4.559663 5.422038 23 O 3.873871 4.057258 3.279488 3.091675 4.916094 11 12 13 14 15 11 H 0.000000 12 H 2.586798 0.000000 13 H 1.746675 2.505724 0.000000 14 H 2.898091 4.211687 2.344240 0.000000 15 C 5.781512 4.262219 4.998626 4.996796 0.000000 16 C 4.283880 3.754552 3.335797 2.804964 2.258307 17 C 3.897804 2.708285 2.806571 3.331065 2.258376 18 H 6.074274 4.461989 5.577103 5.576144 1.096484 19 H 4.501716 4.486718 3.433856 2.338586 3.198037 20 H 3.759080 2.643765 2.339656 3.427294 3.197917 21 H 6.737927 5.138840 5.782261 5.779959 1.102184 22 O 4.915052 3.088816 4.027464 4.645715 1.421929 23 O 5.421349 4.556701 4.649081 4.026685 1.422108 16 17 18 19 20 16 C 0.000000 17 C 1.381871 0.000000 18 H 3.026772 3.026599 0.000000 19 H 1.080968 2.209401 4.010498 0.000000 20 H 2.209052 1.081008 4.010286 2.686319 0.000000 21 H 2.978188 2.978661 1.801533 3.733256 3.733508 22 O 2.258670 1.389160 2.067842 3.251006 2.098109 23 O 1.388876 2.258555 2.067756 2.098171 3.250806 21 22 23 21 H 0.000000 22 O 2.074047 0.000000 23 O 2.074220 2.295409 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 0.801091 0.703780 1.471436 2 6 0 0.802701 -0.707696 1.469718 3 6 0 1.098024 -1.366976 0.290229 4 6 0 2.084947 -0.777199 -0.696253 5 6 0 2.084580 0.780983 -0.693206 6 6 0 1.095069 1.366424 0.293350 7 1 0 0.358323 1.242575 2.305742 8 1 0 0.361024 -1.249430 2.302707 9 1 0 0.960142 -2.445921 0.239217 10 1 0 3.088368 -1.138013 -0.431432 11 1 0 3.087103 1.141278 -0.424379 12 1 0 0.955768 2.445322 0.245251 13 1 0 1.894821 1.175906 -1.700363 14 1 0 1.892967 -1.168331 -1.704488 15 6 0 -2.534763 -0.000127 0.295133 16 6 0 -0.754605 -0.690774 -0.910684 17 6 0 -0.754078 0.691097 -0.909706 18 1 0 -2.596370 -0.000384 1.389884 19 1 0 -0.439083 -1.342845 -1.713019 20 1 0 -0.438799 1.343474 -1.711942 21 1 0 -3.547324 -0.000337 -0.140216 22 8 0 -1.819984 1.147682 -0.144762 23 8 0 -1.819358 -1.147727 -0.144870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9369111 0.9997008 0.9308563 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 648.7755300714 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\endo_TS_03_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000315 -0.000285 -0.000069 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=164757679. 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) = -500.490365280 A.U. after 12 cycles NFock= 12 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 -0.000243312 -0.000087450 -0.000000491 2 6 -0.000213245 0.000069190 0.000037267 3 6 0.000026892 -0.000024584 0.000126422 4 6 0.000192429 -0.000143214 -0.000114434 5 6 0.000213814 0.000143021 -0.000110791 6 6 -0.000005321 0.000054571 0.000181171 7 1 0.000122957 -0.000004344 -0.000112148 8 1 0.000111593 0.000007540 -0.000109091 9 1 -0.000000875 -0.000015092 -0.000002712 10 1 0.000005866 0.000002604 0.000056739 11 1 -0.000001119 -0.000001640 0.000055993 12 1 0.000028383 0.000019052 -0.000023237 13 1 0.000002678 0.000013476 -0.000001417 14 1 0.000002722 -0.000010028 -0.000001682 15 6 0.000509196 0.000026686 0.000640392 16 6 -0.000273030 0.000169869 -0.000581090 17 6 -0.000163259 -0.000227760 -0.000668396 18 1 -0.000054303 -0.000000558 -0.000365046 19 1 -0.000163803 0.000006631 0.000073880 20 1 -0.000169847 -0.000005841 0.000081672 21 1 -0.000067384 0.000002635 -0.000346006 22 8 0.000021690 -0.000812273 0.000596015 23 8 0.000117279 0.000817509 0.000586989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817509 RMS 0.000252191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000628021 RMS 0.000120802 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 --- -0.03797 0.00005 0.00028 0.00228 0.00365 Eigenvalues --- 0.01308 0.01413 0.01452 0.01581 0.02216 Eigenvalues --- 0.02265 0.02426 0.02676 0.03134 0.03198 Eigenvalues --- 0.03553 0.04067 0.04312 0.04520 0.04975 Eigenvalues --- 0.05117 0.05373 0.06463 0.06719 0.07446 Eigenvalues --- 0.07458 0.07942 0.08441 0.08753 0.09063 Eigenvalues --- 0.09416 0.09978 0.10609 0.10974 0.11792 Eigenvalues --- 0.11864 0.12656 0.14406 0.18354 0.18731 Eigenvalues --- 0.23339 0.25463 0.25848 0.25896 0.28512 Eigenvalues --- 0.29549 0.29874 0.30365 0.31510 0.31894 Eigenvalues --- 0.32170 0.32731 0.33956 0.35283 0.35295 Eigenvalues --- 0.35966 0.36065 0.37359 0.38911 0.39188 Eigenvalues --- 0.41345 0.41597 0.43649 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56555 -0.56541 0.17279 -0.17271 -0.14833 D79 R21 D11 D5 D14 1 0.14783 0.12351 0.11811 -0.11790 0.11361 RFO step: Lambda0=9.859458049D-08 Lambda=-3.77102790D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05864262 RMS(Int)= 0.02254509 Iteration 2 RMS(Cart)= 0.02997521 RMS(Int)= 0.00310827 Iteration 3 RMS(Cart)= 0.00128772 RMS(Int)= 0.00287746 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00287746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66731 0.00009 0.00000 -0.00080 -0.00159 2.66572 R2 2.61398 -0.00012 0.00000 -0.00139 -0.00176 2.61222 R3 2.05486 -0.00003 0.00000 -0.00080 -0.00080 2.05406 R4 2.61375 -0.00009 0.00000 -0.00029 -0.00066 2.61308 R5 2.05488 -0.00003 0.00000 -0.00087 -0.00087 2.05401 R6 2.86280 -0.00010 0.00000 -0.00025 0.00041 2.86320 R7 2.05775 -0.00001 0.00000 0.00018 0.00018 2.05793 R8 4.36346 -0.00012 0.00000 -0.02819 -0.02844 4.33502 R9 2.94454 -0.00014 0.00000 -0.00097 0.00071 2.94525 R10 2.07626 0.00001 0.00000 0.00002 0.00002 2.07629 R11 2.07559 0.00000 0.00000 0.00013 0.00013 2.07572 R12 2.86290 -0.00010 0.00000 -0.00102 -0.00037 2.86253 R13 2.07623 0.00002 0.00000 0.00020 0.00020 2.07643 R14 2.07555 0.00000 0.00000 0.00027 0.00027 2.07583 R15 2.05775 -0.00001 0.00000 0.00014 0.00014 2.05789 R16 4.35981 -0.00012 0.00000 -0.00684 -0.00712 4.35269 R17 2.07205 -0.00037 0.00000 -0.00657 -0.00657 2.06549 R18 2.08283 0.00009 0.00000 0.00906 0.00906 2.09188 R19 2.68706 0.00051 0.00000 0.00023 -0.00039 2.68666 R20 2.68739 0.00047 0.00000 -0.00191 -0.00235 2.68505 R21 2.61136 0.00045 0.00000 0.00199 0.00175 2.61311 R22 2.04273 0.00000 0.00000 0.00147 0.00147 2.04420 R23 2.62460 0.00063 0.00000 0.00641 0.00674 2.63133 R24 2.04281 0.00000 0.00000 0.00109 0.00109 2.04390 R25 2.62513 0.00057 0.00000 0.00341 0.00351 2.62864 A1 2.06891 0.00000 0.00000 0.00027 0.00074 2.06964 A2 2.09081 0.00004 0.00000 -0.00001 -0.00031 2.09050 A3 2.09743 -0.00006 0.00000 -0.00088 -0.00109 2.09634 A4 2.06910 -0.00001 0.00000 -0.00098 -0.00052 2.06858 A5 2.09070 0.00005 0.00000 0.00046 0.00016 2.09086 A6 2.09730 -0.00006 0.00000 -0.00030 -0.00051 2.09678 A7 2.10462 -0.00001 0.00000 0.00229 0.00205 2.10668 A8 2.07739 0.00001 0.00000 -0.00189 -0.00243 2.07496 A9 1.70380 0.00009 0.00000 -0.00819 -0.00757 1.69623 A10 2.02387 0.00001 0.00000 -0.00093 -0.00012 2.02375 A11 1.64087 -0.00011 0.00000 0.00819 0.00728 1.64814 A12 1.73575 -0.00003 0.00000 0.00175 0.00192 1.73768 A13 1.96913 0.00003 0.00000 -0.00034 -0.00057 1.96856 A14 1.88616 -0.00004 0.00000 0.00045 0.00052 1.88669 A15 1.92329 0.00000 0.00000 -0.00114 -0.00107 1.92222 A16 1.90513 -0.00003 0.00000 0.00104 0.00097 1.90610 A17 1.93677 0.00001 0.00000 -0.00034 -0.00013 1.93664 A18 1.83790 0.00002 0.00000 0.00043 0.00039 1.83829 A19 1.96911 0.00004 0.00000 -0.00032 -0.00057 1.96854 A20 1.90519 -0.00003 0.00000 0.00066 0.00060 1.90578 A21 1.93672 0.00001 0.00000 -0.00002 0.00019 1.93690 A22 1.88591 -0.00004 0.00000 0.00139 0.00147 1.88738 A23 1.92341 0.00000 0.00000 -0.00138 -0.00131 1.92210 A24 1.83807 0.00002 0.00000 -0.00025 -0.00029 1.83778 A25 2.10401 -0.00001 0.00000 0.00479 0.00454 2.10855 A26 2.07724 0.00001 0.00000 -0.00134 -0.00190 2.07534 A27 1.70474 0.00010 0.00000 -0.01339 -0.01276 1.69198 A28 2.02380 0.00002 0.00000 -0.00040 0.00042 2.02422 A29 1.64167 -0.00010 0.00000 0.00384 0.00293 1.64460 A30 1.73600 -0.00005 0.00000 0.00285 0.00303 1.73904 A31 1.92063 0.00018 0.00000 0.00565 0.00543 1.92606 A32 1.91485 -0.00008 0.00000 -0.00676 -0.00237 1.91248 A33 1.91451 -0.00009 0.00000 -0.00498 -0.00060 1.91391 A34 1.91746 -0.00012 0.00000 0.00463 0.00804 1.92551 A35 1.91749 -0.00012 0.00000 0.00470 0.00812 1.92561 A36 1.87843 0.00022 0.00000 -0.00348 -0.01930 1.85913 A37 1.86730 -0.00004 0.00000 0.00311 0.00324 1.87054 A38 1.54598 -0.00004 0.00000 0.00412 0.00369 1.54967 A39 1.80490 -0.00006 0.00000 -0.02840 -0.02517 1.77973 A40 2.21886 0.00001 0.00000 -0.00027 0.00088 2.21973 A41 1.90595 0.00006 0.00000 -0.00333 -0.00845 1.89749 A42 2.02035 0.00000 0.00000 0.01439 0.01709 2.03744 A43 1.86857 -0.00006 0.00000 -0.00190 -0.00170 1.86686 A44 1.54737 -0.00003 0.00000 -0.00314 -0.00355 1.54382 A45 1.80456 -0.00007 0.00000 -0.02924 -0.02607 1.77849 A46 2.21815 0.00002 0.00000 0.00325 0.00435 2.22250 A47 1.90580 0.00006 0.00000 -0.00154 -0.00689 1.89891 A48 2.01982 0.00000 0.00000 0.01673 0.01934 2.03916 A49 1.86580 -0.00017 0.00000 -0.00984 -0.02959 1.83622 A50 1.86582 -0.00018 0.00000 -0.00951 -0.02878 1.83704 D1 -0.00009 0.00000 0.00000 -0.00121 -0.00121 -0.00130 D2 -2.89879 0.00006 0.00000 0.00256 0.00284 -2.89595 D3 2.89883 -0.00006 0.00000 -0.00413 -0.00440 2.89443 D4 0.00013 0.00000 0.00000 -0.00035 -0.00036 -0.00022 D5 -0.58479 0.00006 0.00000 0.00816 0.00813 -0.57666 D6 2.98773 0.00001 0.00000 0.00030 -0.00004 2.98769 D7 1.14924 0.00000 0.00000 0.00553 0.00469 1.15393 D8 2.80042 0.00011 0.00000 0.01096 0.01122 2.81164 D9 0.08976 0.00006 0.00000 0.00310 0.00305 0.09281 D10 -1.74874 0.00005 0.00000 0.00833 0.00778 -1.74096 D11 0.58373 -0.00006 0.00000 -0.00232 -0.00227 0.58146 D12 -2.98657 -0.00002 0.00000 -0.00396 -0.00362 -2.99019 D13 -1.14891 0.00001 0.00000 -0.00746 -0.00666 -1.15556 D14 -2.80169 -0.00010 0.00000 -0.00600 -0.00624 -2.80793 D15 -0.08882 -0.00006 0.00000 -0.00764 -0.00759 -0.09640 D16 1.74885 -0.00003 0.00000 -0.01114 -0.01062 1.73823 D17 -0.55171 0.00004 0.00000 -0.00177 -0.00160 -0.55331 D18 1.55634 0.00000 0.00000 -0.00036 -0.00038 1.55596 D19 -2.72719 0.00001 0.00000 -0.00021 -0.00019 -2.72738 D20 3.00607 0.00001 0.00000 0.00008 0.00027 3.00635 D21 -1.16906 -0.00004 0.00000 0.00149 0.00149 -1.16757 D22 0.83060 -0.00003 0.00000 0.00164 0.00168 0.83228 D23 1.21627 0.00009 0.00000 -0.00593 -0.00562 1.21065 D24 -2.95886 0.00005 0.00000 -0.00452 -0.00441 -2.96327 D25 -0.95920 0.00005 0.00000 -0.00437 -0.00421 -0.96342 D26 0.99528 -0.00002 0.00000 0.00157 0.00068 0.99595 D27 -3.04353 -0.00003 0.00000 0.00347 0.00370 -3.03983 D28 -1.01605 -0.00005 0.00000 0.01683 0.01997 -0.99608 D29 -1.12708 -0.00001 0.00000 -0.00106 -0.00160 -1.12869 D30 1.11730 -0.00002 0.00000 0.00084 0.00142 1.11872 D31 -3.13841 -0.00003 0.00000 0.01420 0.01769 -3.12072 D32 3.11121 0.00000 0.00000 -0.00222 -0.00345 3.10776 D33 -0.92759 0.00000 0.00000 -0.00032 -0.00043 -0.92802 D34 1.09989 -0.00002 0.00000 0.01304 0.01584 1.11573 D35 -0.00230 0.00000 0.00000 0.00794 0.00793 0.00564 D36 2.09460 -0.00005 0.00000 0.00995 0.00984 2.10443 D37 -2.17048 -0.00004 0.00000 0.01002 0.00994 -2.16054 D38 -2.09949 0.00005 0.00000 0.00686 0.00697 -2.09252 D39 -0.00260 0.00000 0.00000 0.00887 0.00887 0.00628 D40 2.01551 0.00001 0.00000 0.00895 0.00898 2.02449 D41 2.16580 0.00004 0.00000 0.00592 0.00599 2.17179 D42 -2.02049 -0.00001 0.00000 0.00793 0.00790 -2.01260 D43 -0.00239 0.00000 0.00000 0.00800 0.00800 0.00562 D44 0.55534 -0.00004 0.00000 -0.01150 -0.01168 0.54365 D45 -3.00461 0.00000 0.00000 -0.00414 -0.00433 -3.00894 D46 -1.21413 -0.00010 0.00000 0.00097 0.00068 -1.21345 D47 -1.55259 0.00000 0.00000 -0.01308 -0.01308 -1.56567 D48 1.17064 0.00005 0.00000 -0.00573 -0.00573 1.16492 D49 2.96112 -0.00006 0.00000 -0.00062 -0.00072 2.96040 D50 2.73082 -0.00001 0.00000 -0.01283 -0.01286 2.71795 D51 -0.82913 0.00004 0.00000 -0.00547 -0.00551 -0.83464 D52 0.96135 -0.00006 0.00000 -0.00036 -0.00050 0.96085 D53 -0.99270 0.00002 0.00000 -0.00856 -0.00767 -1.00037 D54 3.04607 0.00003 0.00000 -0.01045 -0.01063 3.03544 D55 1.01883 0.00004 0.00000 -0.02426 -0.02748 0.99135 D56 1.12935 0.00001 0.00000 -0.00510 -0.00455 1.12480 D57 -1.11507 0.00001 0.00000 -0.00700 -0.00751 -1.12258 D58 3.14088 0.00002 0.00000 -0.02081 -0.02436 3.11651 D59 -3.10880 0.00000 0.00000 -0.00418 -0.00295 -3.11175 D60 0.92997 0.00000 0.00000 -0.00607 -0.00591 0.92406 D61 -1.09727 0.00001 0.00000 -0.01989 -0.02276 -1.12003 D62 2.15229 0.00013 0.00000 0.31867 0.31600 2.46829 D63 -2.01728 0.00023 0.00000 0.32430 0.32637 -1.69090 D64 0.07004 0.00015 0.00000 0.33053 0.32916 0.39921 D65 -2.15347 -0.00012 0.00000 -0.31357 -0.31088 -2.46435 D66 2.01630 -0.00022 0.00000 -0.32039 -0.32246 1.69384 D67 -0.07100 -0.00014 0.00000 -0.32658 -0.32520 -0.39620 D68 -0.00144 0.00000 0.00000 0.00407 0.00407 0.00263 D69 1.77204 -0.00008 0.00000 -0.00019 -0.00008 1.77196 D70 -1.94416 0.00008 0.00000 0.03954 0.03802 -1.90614 D71 -1.77233 0.00007 0.00000 -0.00392 -0.00401 -1.77634 D72 0.00115 -0.00001 0.00000 -0.00818 -0.00815 -0.00701 D73 2.56813 0.00015 0.00000 0.03155 0.02995 2.59808 D74 1.94111 -0.00006 0.00000 -0.02878 -0.02721 1.91390 D75 -2.56859 -0.00014 0.00000 -0.03304 -0.03136 -2.59995 D76 -0.00161 0.00002 0.00000 0.00669 0.00675 0.00514 D77 2.02888 0.00003 0.00000 0.18828 0.18637 2.21524 D78 0.04534 0.00007 0.00000 0.19988 0.19790 0.24323 D79 -2.59666 -0.00005 0.00000 0.18270 0.18224 -2.41442 D80 -2.02756 -0.00002 0.00000 -0.19348 -0.19144 -2.21900 D81 -0.04280 -0.00010 0.00000 -0.21045 -0.20834 -0.25114 D82 2.59671 0.00005 0.00000 -0.17984 -0.17911 2.41760 Item Value Threshold Converged? Maximum Force 0.000628 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.612069 0.001800 NO RMS Displacement 0.085961 0.001200 NO Predicted change in Energy=-3.508601D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.620660 1.301306 0.086956 2 6 0 -1.616284 2.711935 0.085113 3 6 0 -1.933910 3.371643 -1.087913 4 6 0 -2.941661 2.786352 -2.056173 5 6 0 -2.943948 1.227793 -2.056395 6 6 0 -1.943618 0.639455 -1.082862 7 1 0 -1.158964 0.761136 0.909476 8 1 0 -1.151528 3.251707 0.906134 9 1 0 -1.795018 4.450555 -1.138890 10 1 0 -3.938934 3.149318 -1.771748 11 1 0 -3.944228 0.867983 -1.778290 12 1 0 -1.809096 -0.440110 -1.131264 13 1 0 -2.764880 0.834435 -3.066277 14 1 0 -2.767103 3.179188 -3.066987 15 6 0 1.770526 2.004814 -1.305137 16 6 0 -0.108504 2.694713 -2.301203 17 6 0 -0.106988 1.311915 -2.299405 18 1 0 2.151363 2.006731 -0.280624 19 1 0 -0.428074 3.347063 -3.102754 20 1 0 -0.429993 0.654501 -3.095205 21 1 0 2.609176 2.001455 -2.027668 22 8 0 0.943132 0.865829 -1.503676 23 8 0 0.946295 3.143753 -1.510854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410637 0.000000 3 C 2.400987 1.382784 0.000000 4 C 2.922911 2.519379 1.515142 0.000000 5 C 2.520010 2.924282 2.560122 1.558561 0.000000 6 C 1.382325 2.401351 2.732209 2.559803 1.514783 7 H 1.086962 2.166640 3.377107 4.009312 3.492897 8 H 2.166841 1.086935 2.145397 3.492333 4.010682 9 H 3.383913 2.133760 1.089009 2.219407 3.542323 10 H 3.499190 3.005652 2.130066 1.098725 2.182494 11 H 3.010960 3.505960 3.284252 2.182316 1.098802 12 H 2.133564 3.384100 3.814041 3.542346 2.219382 13 H 3.386752 3.843896 3.322929 2.204891 1.098480 14 H 3.845534 3.387986 2.155918 1.098424 2.204657 15 C 3.732693 3.728713 3.954523 4.835242 4.836778 16 C 3.151429 2.822800 2.293994 2.845209 3.201800 17 C 2.825958 3.150231 3.007962 3.204450 2.848592 18 H 3.854984 3.850486 4.382255 5.449704 5.451817 19 H 3.972611 3.460886 2.515498 2.779900 3.451926 20 H 3.458641 3.969225 3.697816 3.454396 2.779885 21 H 4.780518 4.777357 4.837373 5.606127 5.606832 22 O 3.048407 3.533125 3.837881 4.368670 3.942830 23 O 3.540744 3.049654 2.919999 3.942247 4.370642 6 7 8 9 10 6 C 0.000000 7 H 2.144737 0.000000 8 H 3.377480 2.490584 0.000000 9 H 3.814407 4.267573 2.456306 0.000000 10 H 3.279522 4.540993 3.866674 2.586523 0.000000 11 H 2.130325 3.872105 4.548345 4.226436 2.281351 12 H 1.088990 2.455663 4.267657 4.890691 4.222609 13 H 2.155556 4.288467 4.922007 4.210912 2.900499 14 H 3.326428 4.923956 4.289642 2.505770 1.746918 15 C 3.963393 3.877262 3.870770 4.326938 5.841708 16 C 3.012654 3.892383 3.418355 2.697829 3.893479 17 C 2.303343 3.421539 3.889645 3.747973 4.282322 18 H 4.391116 3.731771 3.723902 4.720469 6.373436 19 H 3.702429 4.828997 4.074759 2.634956 3.759896 20 H 2.518097 4.071884 4.824604 4.483357 4.504256 21 H 4.845166 4.935999 4.930843 5.117122 6.652881 22 O 2.926031 3.202042 3.985875 4.525571 5.396365 23 O 3.847893 3.995870 3.202240 3.059556 4.892194 11 12 13 14 15 11 H 0.000000 12 H 2.586221 0.000000 13 H 1.746682 2.506444 0.000000 14 H 2.896210 4.214750 2.344754 0.000000 15 C 5.845911 4.338385 5.004130 5.007330 0.000000 16 C 4.280556 3.753383 3.332012 2.808788 2.235814 17 C 3.897826 2.707640 2.807217 3.339477 2.234667 18 H 6.379340 4.732426 5.770926 5.773196 1.093008 19 H 4.501487 4.487390 3.431515 2.345319 3.141163 20 H 3.758948 2.637643 2.341988 3.440483 3.141652 21 H 6.655377 5.126978 5.596527 5.601037 1.106976 22 O 4.895069 3.069027 4.023935 4.643427 1.421720 23 O 5.400728 4.536556 4.639516 4.026429 1.420865 16 17 18 19 20 16 C 0.000000 17 C 1.382800 0.000000 18 H 3.108546 3.107796 0.000000 19 H 1.081744 2.211401 4.051470 0.000000 20 H 2.212749 1.081584 4.051394 2.692574 0.000000 21 H 2.818016 2.815466 1.806041 3.491613 3.491485 22 O 2.255395 1.391017 2.063332 3.254809 2.112604 23 O 1.392441 2.255404 2.063607 2.112906 3.255874 21 22 23 21 H 0.000000 22 O 2.083246 0.000000 23 O 2.082574 2.277938 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 0.821114 0.711076 1.461724 2 6 0 0.816235 -0.699543 1.467019 3 6 0 1.100581 -1.365209 0.288830 4 6 0 2.080929 -0.785194 -0.710246 5 6 0 2.083710 0.773344 -0.718281 6 6 0 1.111304 1.366966 0.280022 7 1 0 0.382874 1.255532 2.294189 8 1 0 0.374547 -1.235021 2.303441 9 1 0 0.959966 -2.444297 0.247139 10 1 0 3.085680 -1.147203 -0.452138 11 1 0 3.091521 1.134069 -0.470169 12 1 0 0.975822 2.446339 0.230049 13 1 0 1.876476 1.161770 -1.724680 14 1 0 1.877927 -1.182959 -1.713793 15 6 0 -2.608056 0.002231 0.168927 16 6 0 -0.757962 -0.693466 -0.876070 17 6 0 -0.758983 0.689324 -0.881106 18 1 0 -2.959971 0.005573 1.203728 19 1 0 -0.461238 -1.349933 -1.683026 20 1 0 -0.458244 1.342633 -1.688923 21 1 0 -3.466665 0.002392 -0.529776 22 8 0 -1.786198 1.139836 -0.058430 23 8 0 -1.790293 -1.138094 -0.054189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9623435 0.9984678 0.9262533 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 649.4401671072 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\endo_TS_03_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002424 0.000135 0.000849 Ang= 0.29 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=164757679. 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) = -500.490432283 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 -0.000289231 -0.000227263 0.000303962 2 6 -0.000277651 0.000275551 0.000197022 3 6 -0.000071537 0.000195281 -0.000049938 4 6 0.000299885 -0.000352182 -0.000011910 5 6 0.000175371 0.000382226 -0.000021925 6 6 0.000033558 -0.000222397 -0.000145130 7 1 0.000069960 0.000005392 -0.000018602 8 1 0.000099642 -0.000019336 -0.000033044 9 1 -0.000024115 -0.000022310 -0.000149037 10 1 0.000073225 -0.000012159 0.000090633 11 1 0.000089955 0.000005246 0.000086445 12 1 -0.000048640 0.000016208 -0.000140589 13 1 0.000004552 0.000082058 0.000075589 14 1 0.000003025 -0.000077569 0.000064740 15 6 -0.001770411 -0.000192534 0.001126613 16 6 -0.001249547 0.000818225 -0.000845729 17 6 -0.001943243 -0.000850790 -0.000755821 18 1 -0.000706635 0.000044230 0.000158099 19 1 -0.000054468 0.000048858 0.000026375 20 1 -0.000005377 -0.000023188 -0.000015005 21 1 -0.001774963 -0.000031429 -0.000109787 22 8 0.003997592 -0.000589510 0.000081709 23 8 0.003369055 0.000747390 0.000085329 ------------------------------------------------------------------- Cartesian Forces: Max 0.003997592 RMS 0.000811590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002107478 RMS 0.000407267 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03796 0.00028 0.00142 0.00228 0.00365 Eigenvalues --- 0.01308 0.01413 0.01452 0.01581 0.02216 Eigenvalues --- 0.02263 0.02426 0.02676 0.03134 0.03195 Eigenvalues --- 0.03553 0.04067 0.04312 0.04518 0.04975 Eigenvalues --- 0.05117 0.05373 0.06462 0.06717 0.07446 Eigenvalues --- 0.07458 0.07942 0.08441 0.08755 0.09061 Eigenvalues --- 0.09322 0.09925 0.10609 0.10965 0.11790 Eigenvalues --- 0.11861 0.12576 0.14399 0.18305 0.18711 Eigenvalues --- 0.22778 0.25362 0.25496 0.25845 0.28512 Eigenvalues --- 0.28611 0.29858 0.30361 0.31507 0.31895 Eigenvalues --- 0.31970 0.32734 0.33954 0.35279 0.35291 Eigenvalues --- 0.35965 0.36063 0.36994 0.38909 0.39150 Eigenvalues --- 0.41334 0.41415 0.43642 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 0.56571 0.56539 -0.17311 0.17286 0.14998 D79 R21 D11 D5 D8 1 -0.14976 -0.12277 -0.11816 0.11804 0.11356 RFO step: Lambda0=2.134724195D-06 Lambda=-5.35339590D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04314425 RMS(Int)= 0.00232076 Iteration 2 RMS(Cart)= 0.00282203 RMS(Int)= 0.00076662 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00076662 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66572 0.00046 0.00000 0.00213 0.00189 2.66761 R2 2.61222 0.00029 0.00000 0.00127 0.00116 2.61338 R3 2.05406 0.00001 0.00000 0.00035 0.00035 2.05441 R4 2.61308 0.00021 0.00000 0.00024 0.00012 2.61320 R5 2.05401 0.00001 0.00000 0.00041 0.00041 2.05442 R6 2.86320 -0.00024 0.00000 -0.00120 -0.00102 2.86218 R7 2.05793 -0.00002 0.00000 -0.00021 -0.00021 2.05772 R8 4.33502 -0.00007 0.00000 0.01832 0.01827 4.35329 R9 2.94525 -0.00021 0.00000 -0.00235 -0.00189 2.94336 R10 2.07629 -0.00005 0.00000 0.00002 0.00002 2.07631 R11 2.07572 -0.00009 0.00000 -0.00025 -0.00025 2.07547 R12 2.86253 -0.00019 0.00000 -0.00044 -0.00027 2.86226 R13 2.07643 -0.00006 0.00000 -0.00017 -0.00017 2.07627 R14 2.07583 -0.00010 0.00000 -0.00033 -0.00033 2.07550 R15 2.05789 -0.00002 0.00000 -0.00015 -0.00015 2.05774 R16 4.35269 -0.00007 0.00000 -0.00102 -0.00109 4.35160 R17 2.06549 -0.00010 0.00000 0.00241 0.00241 2.06790 R18 2.09188 -0.00127 0.00000 -0.00630 -0.00630 2.08558 R19 2.68666 -0.00125 0.00000 -0.00113 -0.00128 2.68538 R20 2.68505 -0.00099 0.00000 0.00103 0.00095 2.68600 R21 2.61311 0.00122 0.00000 0.00091 0.00084 2.61395 R22 2.04420 0.00003 0.00000 -0.00089 -0.00089 2.04331 R23 2.63133 0.00159 0.00000 0.00004 0.00013 2.63146 R24 2.04390 0.00003 0.00000 -0.00057 -0.00057 2.04333 R25 2.62864 0.00193 0.00000 0.00343 0.00342 2.63206 A1 2.06964 -0.00002 0.00000 -0.00087 -0.00074 2.06890 A2 2.09050 0.00001 0.00000 -0.00002 -0.00011 2.09039 A3 2.09634 0.00001 0.00000 0.00028 0.00022 2.09656 A4 2.06858 0.00000 0.00000 0.00027 0.00039 2.06897 A5 2.09086 -0.00001 0.00000 -0.00044 -0.00053 2.09034 A6 2.09678 0.00000 0.00000 -0.00012 -0.00018 2.09660 A7 2.10668 -0.00019 0.00000 -0.00108 -0.00114 2.10554 A8 2.07496 0.00009 0.00000 0.00251 0.00236 2.07732 A9 1.69623 0.00026 0.00000 0.00369 0.00387 1.70010 A10 2.02375 0.00010 0.00000 -0.00031 -0.00009 2.02366 A11 1.64814 -0.00021 0.00000 -0.00497 -0.00522 1.64292 A12 1.73768 -0.00006 0.00000 -0.00169 -0.00165 1.73602 A13 1.96856 0.00021 0.00000 0.00087 0.00080 1.96936 A14 1.88669 -0.00013 0.00000 -0.00105 -0.00103 1.88565 A15 1.92222 -0.00002 0.00000 0.00079 0.00081 1.92303 A16 1.90610 -0.00005 0.00000 -0.00062 -0.00065 1.90545 A17 1.93664 -0.00008 0.00000 -0.00008 -0.00002 1.93662 A18 1.83829 0.00007 0.00000 -0.00001 -0.00002 1.83827 A19 1.96854 0.00018 0.00000 0.00084 0.00076 1.96930 A20 1.90578 -0.00003 0.00000 -0.00022 -0.00024 1.90554 A21 1.93690 -0.00007 0.00000 -0.00033 -0.00027 1.93664 A22 1.88738 -0.00012 0.00000 -0.00153 -0.00151 1.88587 A23 1.92210 -0.00002 0.00000 0.00071 0.00073 1.92282 A24 1.83778 0.00006 0.00000 0.00047 0.00046 1.83824 A25 2.10855 -0.00021 0.00000 -0.00274 -0.00280 2.10575 A26 2.07534 0.00009 0.00000 0.00201 0.00184 2.07718 A27 1.69198 0.00026 0.00000 0.00823 0.00841 1.70039 A28 2.02422 0.00011 0.00000 -0.00101 -0.00078 2.02344 A29 1.64460 -0.00020 0.00000 -0.00190 -0.00215 1.64245 A30 1.73904 -0.00005 0.00000 -0.00250 -0.00246 1.73658 A31 1.92606 0.00101 0.00000 0.00314 0.00305 1.92911 A32 1.91248 -0.00039 0.00000 -0.00003 0.00102 1.91350 A33 1.91391 -0.00043 0.00000 -0.00206 -0.00101 1.91290 A34 1.92551 -0.00115 0.00000 -0.01109 -0.01009 1.91542 A35 1.92561 -0.00112 0.00000 -0.01103 -0.01004 1.91557 A36 1.85913 0.00211 0.00000 0.02161 0.01746 1.87660 A37 1.87054 -0.00006 0.00000 -0.00274 -0.00272 1.86781 A38 1.54967 0.00007 0.00000 -0.00366 -0.00381 1.54586 A39 1.77973 0.00019 0.00000 0.00967 0.01053 1.79026 A40 2.21973 -0.00006 0.00000 0.00018 0.00052 2.22025 A41 1.89749 -0.00011 0.00000 0.00746 0.00610 1.90359 A42 2.03744 0.00008 0.00000 -0.00940 -0.00866 2.02878 A43 1.86686 -0.00006 0.00000 0.00167 0.00172 1.86859 A44 1.54382 0.00011 0.00000 0.00267 0.00253 1.54635 A45 1.77849 0.00030 0.00000 0.01183 0.01262 1.79111 A46 2.22250 -0.00007 0.00000 -0.00286 -0.00254 2.21996 A47 1.89891 -0.00020 0.00000 0.00565 0.00420 1.90312 A48 2.03916 0.00011 0.00000 -0.01146 -0.01073 2.02843 A49 1.83622 -0.00072 0.00000 0.02379 0.01842 1.85464 A50 1.83704 -0.00071 0.00000 0.02248 0.01733 1.85437 D1 -0.00130 0.00001 0.00000 0.00192 0.00192 0.00062 D2 -2.89595 0.00005 0.00000 0.00327 0.00334 -2.89261 D3 2.89443 -0.00003 0.00000 -0.00080 -0.00088 2.89355 D4 -0.00022 0.00001 0.00000 0.00055 0.00054 0.00032 D5 -0.57666 0.00003 0.00000 -0.00484 -0.00485 -0.58150 D6 2.98769 0.00003 0.00000 0.00003 -0.00005 2.98764 D7 1.15393 -0.00010 0.00000 -0.00255 -0.00278 1.15114 D8 2.81164 0.00008 0.00000 -0.00206 -0.00199 2.80965 D9 0.09281 0.00008 0.00000 0.00281 0.00280 0.09561 D10 -1.74096 -0.00005 0.00000 0.00022 0.00007 -1.74089 D11 0.58146 -0.00005 0.00000 -0.00017 -0.00016 0.58130 D12 -2.99019 -0.00003 0.00000 0.00272 0.00281 -2.98739 D13 -1.15556 0.00008 0.00000 0.00367 0.00388 -1.15168 D14 -2.80793 -0.00009 0.00000 -0.00157 -0.00163 -2.80957 D15 -0.09640 -0.00007 0.00000 0.00132 0.00133 -0.09507 D16 1.73823 0.00004 0.00000 0.00227 0.00240 1.74063 D17 -0.55331 -0.00001 0.00000 0.00137 0.00141 -0.55190 D18 1.55596 -0.00003 0.00000 0.00041 0.00040 1.55636 D19 -2.72738 -0.00004 0.00000 0.00024 0.00024 -2.72714 D20 3.00635 -0.00003 0.00000 -0.00211 -0.00205 3.00430 D21 -1.16757 -0.00005 0.00000 -0.00306 -0.00306 -1.17063 D22 0.83228 -0.00006 0.00000 -0.00324 -0.00323 0.82905 D23 1.21065 0.00013 0.00000 0.00243 0.00252 1.21317 D24 -2.96327 0.00011 0.00000 0.00147 0.00151 -2.96175 D25 -0.96342 0.00010 0.00000 0.00130 0.00135 -0.96207 D26 0.99595 -0.00007 0.00000 -0.00007 -0.00032 0.99563 D27 -3.03983 -0.00013 0.00000 -0.00188 -0.00179 -3.04161 D28 -0.99608 -0.00001 0.00000 -0.01154 -0.01068 -1.00676 D29 -1.12869 0.00012 0.00000 0.00138 0.00122 -1.12747 D30 1.11872 0.00006 0.00000 -0.00043 -0.00025 1.11848 D31 -3.12072 0.00017 0.00000 -0.01008 -0.00914 -3.12985 D32 3.10776 0.00008 0.00000 0.00313 0.00278 3.11054 D33 -0.92802 0.00002 0.00000 0.00133 0.00132 -0.92670 D34 1.11573 0.00013 0.00000 -0.00833 -0.00757 1.10815 D35 0.00564 -0.00001 0.00000 -0.00426 -0.00426 0.00138 D36 2.10443 -0.00007 0.00000 -0.00581 -0.00584 2.09859 D37 -2.16054 -0.00006 0.00000 -0.00556 -0.00558 -2.16612 D38 -2.09252 0.00006 0.00000 -0.00306 -0.00303 -2.09555 D39 0.00628 0.00000 0.00000 -0.00461 -0.00461 0.00166 D40 2.02449 0.00001 0.00000 -0.00436 -0.00435 2.02014 D41 2.17179 0.00005 0.00000 -0.00264 -0.00262 2.16918 D42 -2.01260 -0.00001 0.00000 -0.00418 -0.00419 -2.01679 D43 0.00562 0.00000 0.00000 -0.00394 -0.00394 0.00168 D44 0.54365 0.00002 0.00000 0.00636 0.00631 0.54996 D45 -3.00894 0.00002 0.00000 0.00234 0.00229 -3.00665 D46 -1.21345 -0.00012 0.00000 -0.00165 -0.00174 -1.21519 D47 -1.56567 0.00003 0.00000 0.00716 0.00717 -1.55851 D48 1.16492 0.00004 0.00000 0.00314 0.00314 1.16806 D49 2.96040 -0.00010 0.00000 -0.00085 -0.00088 2.95952 D50 2.71795 0.00004 0.00000 0.00708 0.00707 2.72503 D51 -0.83464 0.00004 0.00000 0.00306 0.00305 -0.83159 D52 0.96085 -0.00010 0.00000 -0.00093 -0.00097 0.95987 D53 -1.00037 0.00009 0.00000 0.00420 0.00444 -0.99593 D54 3.03544 0.00014 0.00000 0.00591 0.00584 3.04128 D55 0.99135 -0.00003 0.00000 0.01614 0.01524 1.00659 D56 1.12480 -0.00012 0.00000 0.00238 0.00254 1.12733 D57 -1.12258 -0.00007 0.00000 0.00409 0.00394 -1.11864 D58 3.11651 -0.00023 0.00000 0.01433 0.01335 3.12986 D59 -3.11175 -0.00006 0.00000 0.00048 0.00083 -3.11092 D60 0.92406 -0.00002 0.00000 0.00220 0.00223 0.92629 D61 -1.12003 -0.00018 0.00000 0.01243 0.01164 -1.10839 D62 2.46829 -0.00007 0.00000 -0.15674 -0.15738 2.31091 D63 -1.69090 0.00019 0.00000 -0.16002 -0.15941 -1.85032 D64 0.39921 -0.00055 0.00000 -0.16652 -0.16677 0.23244 D65 -2.46435 -0.00002 0.00000 0.15188 0.15254 -2.31182 D66 1.69384 -0.00027 0.00000 0.15648 0.15586 1.84970 D67 -0.39620 0.00048 0.00000 0.16302 0.16324 -0.23296 D68 0.00263 0.00000 0.00000 -0.00241 -0.00241 0.00022 D69 1.77196 0.00006 0.00000 0.00124 0.00125 1.77321 D70 -1.90614 -0.00023 0.00000 -0.01924 -0.01961 -1.92574 D71 -1.77634 -0.00002 0.00000 0.00473 0.00474 -1.77160 D72 -0.00701 0.00004 0.00000 0.00837 0.00839 0.00139 D73 2.59808 -0.00024 0.00000 -0.01211 -0.01246 2.58562 D74 1.91390 0.00015 0.00000 0.01074 0.01115 1.92506 D75 -2.59995 0.00020 0.00000 0.01439 0.01481 -2.58514 D76 0.00514 -0.00008 0.00000 -0.00609 -0.00605 -0.00091 D77 2.21524 -0.00065 0.00000 -0.09331 -0.09364 2.12161 D78 0.24323 -0.00063 0.00000 -0.09746 -0.09781 0.14543 D79 -2.41442 -0.00044 0.00000 -0.09484 -0.09479 -2.50922 D80 -2.21900 0.00074 0.00000 0.09731 0.09770 -2.12130 D81 -0.25114 0.00073 0.00000 0.10669 0.10710 -0.14404 D82 2.41760 0.00043 0.00000 0.09092 0.09102 2.50862 Item Value Threshold Converged? Maximum Force 0.002107 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.298862 0.001800 NO RMS Displacement 0.043008 0.001200 NO Predicted change in Energy=-3.229343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.593394 1.302048 0.081347 2 6 0 -1.591311 2.713682 0.079584 3 6 0 -1.924436 3.373476 -1.089162 4 6 0 -2.942906 2.785869 -2.043863 5 6 0 -2.944096 1.228311 -2.042933 6 6 0 -1.927782 0.640367 -1.086080 7 1 0 -1.119857 0.762569 0.897811 8 1 0 -1.115901 3.253751 0.894577 9 1 0 -1.786219 4.452140 -1.144660 10 1 0 -3.936727 3.147681 -1.746159 11 1 0 -3.938913 0.868288 -1.746469 12 1 0 -1.792906 -0.438879 -1.138649 13 1 0 -2.782849 0.834683 -3.055522 14 1 0 -2.782762 3.178019 -3.057181 15 6 0 1.745124 2.002050 -1.275162 16 6 0 -0.113137 2.694521 -2.340191 17 6 0 -0.115265 1.311280 -2.338032 18 1 0 1.993212 2.003466 -0.209371 19 1 0 -0.450282 3.347707 -3.133178 20 1 0 -0.453400 0.656906 -3.129631 21 1 0 2.664015 2.000160 -1.886444 22 8 0 0.962238 0.856412 -1.581690 23 8 0 0.964654 3.148962 -1.584588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411637 0.000000 3 C 2.402185 1.382848 0.000000 4 C 2.922229 2.518144 1.514601 0.000000 5 C 2.518412 2.922573 2.559515 1.557558 0.000000 6 C 1.382940 2.402212 2.733113 2.559493 1.514642 7 H 1.087147 2.167627 3.378201 4.008827 3.491810 8 H 2.167599 1.087153 2.145526 3.491602 4.009198 9 H 3.385757 2.135181 1.088899 2.218773 3.541278 10 H 3.498192 3.003776 2.128836 1.098733 2.181140 11 H 3.005082 3.500169 3.281179 2.181190 1.098713 12 H 2.135186 3.385760 3.814944 3.541314 2.218669 13 H 3.387209 3.844385 3.323991 2.203678 1.098308 14 H 3.845025 3.387397 2.155928 1.098291 2.203653 15 C 3.670943 3.670634 3.921872 4.814863 4.814242 16 C 3.161327 2.835609 2.303662 2.846708 3.201946 17 C 2.835197 3.160745 3.014204 3.202577 2.845391 18 H 3.666094 3.665612 4.242514 5.323793 5.323516 19 H 3.978014 3.467820 2.520278 2.777669 3.449577 20 H 3.467877 3.977969 3.702326 3.450945 2.776866 21 H 4.741844 4.741537 4.855465 5.663893 5.663139 22 O 3.081483 3.567898 3.861487 4.380246 3.951012 23 O 3.567918 3.080892 2.939846 3.951176 4.379190 6 7 8 9 10 6 C 0.000000 7 H 2.145576 0.000000 8 H 3.378155 2.491188 0.000000 9 H 3.814851 4.269504 2.458444 0.000000 10 H 3.279967 4.540274 3.865462 2.586136 0.000000 11 H 2.129016 3.866584 4.542571 4.223773 2.279394 12 H 1.088910 2.458381 4.269410 4.891027 4.222374 13 H 2.155830 4.289474 4.922793 4.210779 2.897555 14 H 3.325042 4.923577 4.289586 2.504840 1.746807 15 C 3.921756 3.803451 3.802629 4.300042 5.815302 16 C 3.014180 3.902638 3.432492 2.705129 3.895903 17 C 2.302765 3.432341 3.901824 3.752496 4.280917 18 H 4.242741 3.529430 3.528243 4.599442 6.231783 19 H 3.701798 4.835302 4.083466 2.637936 3.757543 20 H 2.519956 4.083579 4.834953 4.485568 4.500169 21 H 4.855329 4.858126 4.857297 5.134884 6.701214 22 O 2.940157 3.239112 4.024649 4.546897 5.410806 23 O 3.861055 4.025216 3.238202 3.075567 4.904043 11 12 13 14 15 11 H 0.000000 12 H 2.585242 0.000000 13 H 1.746778 2.505265 0.000000 14 H 2.896465 4.212188 2.343336 0.000000 15 C 5.815138 4.300515 5.003496 5.006021 0.000000 16 C 4.280677 3.752802 3.331375 2.806196 2.250987 17 C 3.894416 2.704821 2.803202 3.334280 2.251200 18 H 6.232287 4.600358 5.681319 5.683267 1.094284 19 H 4.499003 4.485423 3.429605 2.339879 3.175347 20 H 3.755878 2.637998 2.337398 3.433247 3.175213 21 H 6.700700 5.135392 5.691520 5.694326 1.103644 22 O 4.903935 3.076505 4.024715 4.646714 1.421040 23 O 5.410420 4.547043 4.643631 4.026475 1.421368 16 17 18 19 20 16 C 0.000000 17 C 1.383244 0.000000 18 H 3.074843 3.075060 0.000000 19 H 1.081271 2.211680 4.040581 0.000000 20 H 2.211531 1.081282 4.040675 2.690805 0.000000 21 H 2.898379 2.898772 1.806255 3.615117 3.614985 22 O 2.260620 1.392828 2.064437 3.257127 2.107120 23 O 1.392511 2.260747 2.064295 2.107054 3.257051 21 22 23 21 H 0.000000 22 O 2.072939 0.000000 23 O 2.073329 2.292553 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 0.810296 0.705362 1.468424 2 6 0 0.810079 -0.706274 1.467884 3 6 0 1.101662 -1.366627 0.288401 4 6 0 2.084171 -0.778482 -0.702950 5 6 0 2.083266 0.779076 -0.703329 6 6 0 1.101384 1.366485 0.289142 7 1 0 0.365829 1.244911 2.301026 8 1 0 0.365163 -1.246276 2.299959 9 1 0 0.963004 -2.445523 0.238809 10 1 0 3.088592 -1.138710 -0.441054 11 1 0 3.087652 1.140683 -0.443293 12 1 0 0.963222 2.445504 0.240605 13 1 0 1.885003 1.171617 -1.709750 14 1 0 1.888057 -1.171717 -1.709503 15 6 0 -2.574093 -0.000265 0.233991 16 6 0 -0.754578 -0.691170 -0.896920 17 6 0 -0.754264 0.692074 -0.895961 18 1 0 -2.783510 -0.001096 1.308050 19 1 0 -0.445412 -1.344586 -1.701040 20 1 0 -0.445844 1.346219 -1.699791 21 1 0 -3.514470 -0.000128 -0.343694 22 8 0 -1.804358 1.146153 -0.101552 23 8 0 -1.803745 -1.146400 -0.102501 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9479892 0.9988415 0.9278966 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 648.9037405092 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\endo_TS_03_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002025 0.000201 -0.000734 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=164757679. 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) = -500.490551461 A.U. after 12 cycles NFock= 12 Conv=0.80D-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 0.000029488 0.000040679 -0.000103290 2 6 0.000036282 -0.000049077 -0.000058068 3 6 0.000017324 -0.000053891 0.000052508 4 6 -0.000025857 0.000045311 0.000000468 5 6 -0.000006927 -0.000046486 0.000003820 6 6 0.000010122 0.000072507 0.000082203 7 1 -0.000016748 0.000000687 0.000015859 8 1 -0.000020532 -0.000000919 0.000016528 9 1 0.000026608 0.000004372 0.000012199 10 1 -0.000011674 0.000001386 -0.000018290 11 1 -0.000015821 0.000001141 -0.000008514 12 1 0.000046980 -0.000000212 0.000001133 13 1 -0.000012237 -0.000018710 -0.000014495 14 1 -0.000000552 0.000018691 -0.000014854 15 6 0.000175325 0.000092743 -0.000723627 16 6 0.000513843 -0.000211890 0.000169596 17 6 0.000749620 0.000203213 0.000158103 18 1 0.000049531 -0.000021681 -0.000095704 19 1 -0.000017045 0.000002154 0.000035540 20 1 -0.000025965 -0.000005316 0.000038019 21 1 0.000367724 0.000021140 0.000138000 22 8 -0.001037817 0.000137827 0.000159932 23 8 -0.000831672 -0.000233667 0.000152933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001037817 RMS 0.000229694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000683489 RMS 0.000102362 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03797 0.00028 0.00222 0.00248 0.00366 Eigenvalues --- 0.01308 0.01413 0.01452 0.01582 0.02217 Eigenvalues --- 0.02264 0.02426 0.02676 0.03134 0.03197 Eigenvalues --- 0.03553 0.04067 0.04312 0.04520 0.04975 Eigenvalues --- 0.05117 0.05373 0.06463 0.06719 0.07446 Eigenvalues --- 0.07458 0.07951 0.08441 0.08758 0.09063 Eigenvalues --- 0.09379 0.10000 0.10610 0.10969 0.11790 Eigenvalues --- 0.11859 0.12628 0.14403 0.18335 0.18724 Eigenvalues --- 0.23116 0.25464 0.25811 0.25847 0.28512 Eigenvalues --- 0.29182 0.29862 0.30364 0.31508 0.31896 Eigenvalues --- 0.32111 0.32741 0.33967 0.35281 0.35294 Eigenvalues --- 0.35966 0.36064 0.37225 0.38910 0.39174 Eigenvalues --- 0.41340 0.41531 0.43647 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56582 -0.56536 0.17268 -0.17265 -0.15084 D79 R21 D11 D5 D14 1 0.15050 0.12311 0.11811 -0.11782 0.11363 RFO step: Lambda0=2.239477320D-07 Lambda=-3.94759514D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01036592 RMS(Int)= 0.00013466 Iteration 2 RMS(Cart)= 0.00016433 RMS(Int)= 0.00004474 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66761 -0.00010 0.00000 -0.00030 -0.00031 2.66730 R2 2.61338 -0.00009 0.00000 -0.00011 -0.00011 2.61326 R3 2.05441 0.00000 0.00000 -0.00007 -0.00007 2.05434 R4 2.61320 -0.00006 0.00000 -0.00013 -0.00014 2.61306 R5 2.05442 0.00000 0.00000 -0.00008 -0.00008 2.05434 R6 2.86218 0.00002 0.00000 -0.00002 -0.00001 2.86217 R7 2.05772 0.00001 0.00000 0.00005 0.00005 2.05777 R8 4.35329 -0.00001 0.00000 -0.00172 -0.00173 4.35156 R9 2.94336 0.00000 0.00000 0.00015 0.00018 2.94353 R10 2.07631 0.00001 0.00000 0.00000 0.00000 2.07630 R11 2.07547 0.00002 0.00000 0.00010 0.00010 2.07557 R12 2.86226 0.00002 0.00000 0.00008 0.00009 2.86235 R13 2.07627 0.00001 0.00000 0.00001 0.00001 2.07628 R14 2.07550 0.00002 0.00000 0.00000 0.00000 2.07550 R15 2.05774 0.00001 0.00000 0.00002 0.00002 2.05777 R16 4.35160 -0.00002 0.00000 -0.00376 -0.00377 4.34783 R17 2.06790 -0.00008 0.00000 -0.00082 -0.00082 2.06708 R18 2.08558 0.00023 0.00000 0.00117 0.00117 2.08675 R19 2.68538 0.00009 0.00000 -0.00057 -0.00058 2.68480 R20 2.68600 -0.00002 0.00000 -0.00084 -0.00085 2.68514 R21 2.61395 -0.00027 0.00000 0.00003 0.00003 2.61398 R22 2.04331 -0.00002 0.00000 0.00011 0.00011 2.04342 R23 2.63146 -0.00059 0.00000 -0.00044 -0.00044 2.63103 R24 2.04333 -0.00002 0.00000 0.00016 0.00016 2.04349 R25 2.63206 -0.00068 0.00000 -0.00036 -0.00035 2.63171 A1 2.06890 0.00001 0.00000 -0.00013 -0.00012 2.06878 A2 2.09039 -0.00001 0.00000 -0.00002 -0.00002 2.09037 A3 2.09656 0.00001 0.00000 0.00023 0.00023 2.09678 A4 2.06897 -0.00001 0.00000 0.00006 0.00006 2.06904 A5 2.09034 0.00000 0.00000 -0.00005 -0.00005 2.09029 A6 2.09660 0.00001 0.00000 0.00001 0.00000 2.09661 A7 2.10554 0.00004 0.00000 0.00076 0.00075 2.10629 A8 2.07732 -0.00001 0.00000 -0.00026 -0.00026 2.07706 A9 1.70010 -0.00003 0.00000 -0.00138 -0.00137 1.69874 A10 2.02366 -0.00002 0.00000 -0.00001 0.00000 2.02366 A11 1.64292 0.00002 0.00000 0.00004 0.00003 1.64295 A12 1.73602 0.00001 0.00000 0.00022 0.00022 1.73625 A13 1.96936 -0.00004 0.00000 -0.00019 -0.00019 1.96917 A14 1.88565 0.00002 0.00000 0.00047 0.00048 1.88613 A15 1.92303 0.00001 0.00000 -0.00029 -0.00029 1.92273 A16 1.90545 0.00001 0.00000 0.00007 0.00007 1.90552 A17 1.93662 0.00001 0.00000 0.00011 0.00011 1.93673 A18 1.83827 -0.00001 0.00000 -0.00015 -0.00015 1.83813 A19 1.96930 -0.00003 0.00000 -0.00010 -0.00010 1.96920 A20 1.90554 0.00001 0.00000 0.00004 0.00004 1.90558 A21 1.93664 0.00001 0.00000 0.00000 0.00000 1.93664 A22 1.88587 0.00002 0.00000 -0.00012 -0.00012 1.88575 A23 1.92282 0.00001 0.00000 0.00009 0.00009 1.92291 A24 1.83824 -0.00001 0.00000 0.00010 0.00010 1.83833 A25 2.10575 0.00004 0.00000 -0.00024 -0.00024 2.10551 A26 2.07718 -0.00001 0.00000 -0.00018 -0.00019 2.07699 A27 1.70039 -0.00003 0.00000 -0.00063 -0.00062 1.69977 A28 2.02344 -0.00002 0.00000 0.00019 0.00020 2.02364 A29 1.64245 0.00003 0.00000 0.00163 0.00162 1.64406 A30 1.73658 -0.00001 0.00000 -0.00042 -0.00041 1.73617 A31 1.92911 -0.00020 0.00000 -0.00009 -0.00010 1.92901 A32 1.91350 -0.00008 0.00000 -0.00098 -0.00092 1.91258 A33 1.91290 -0.00005 0.00000 -0.00082 -0.00076 1.91214 A34 1.91542 0.00029 0.00000 0.00208 0.00214 1.91756 A35 1.91557 0.00026 0.00000 0.00199 0.00205 1.91762 A36 1.87660 -0.00024 0.00000 -0.00223 -0.00248 1.87412 A37 1.86781 0.00002 0.00000 -0.00003 -0.00003 1.86778 A38 1.54586 -0.00003 0.00000 -0.00084 -0.00084 1.54502 A39 1.79026 -0.00011 0.00000 -0.00301 -0.00296 1.78730 A40 2.22025 0.00003 0.00000 0.00066 0.00068 2.22093 A41 1.90359 0.00005 0.00000 -0.00100 -0.00108 1.90251 A42 2.02878 -0.00003 0.00000 0.00245 0.00249 2.03127 A43 1.86859 0.00000 0.00000 0.00027 0.00028 1.86886 A44 1.54635 -0.00002 0.00000 0.00034 0.00033 1.54669 A45 1.79111 -0.00013 0.00000 -0.00397 -0.00392 1.78719 A46 2.21996 0.00002 0.00000 0.00023 0.00024 2.22020 A47 1.90312 0.00009 0.00000 -0.00079 -0.00087 1.90224 A48 2.02843 -0.00004 0.00000 0.00229 0.00234 2.03076 A49 1.85464 0.00000 0.00000 -0.00377 -0.00407 1.85057 A50 1.85437 0.00001 0.00000 -0.00361 -0.00392 1.85045 D1 0.00062 0.00000 0.00000 -0.00065 -0.00065 -0.00003 D2 -2.89261 -0.00001 0.00000 -0.00073 -0.00072 -2.89334 D3 2.89355 0.00001 0.00000 -0.00026 -0.00026 2.89329 D4 0.00032 0.00000 0.00000 -0.00033 -0.00034 -0.00001 D5 -0.58150 -0.00001 0.00000 -0.00049 -0.00049 -0.58200 D6 2.98764 -0.00002 0.00000 0.00006 0.00006 2.98770 D7 1.15114 0.00001 0.00000 0.00099 0.00098 1.15212 D8 2.80965 -0.00002 0.00000 -0.00085 -0.00085 2.80880 D9 0.09561 -0.00002 0.00000 -0.00029 -0.00030 0.09531 D10 -1.74089 0.00001 0.00000 0.00063 0.00062 -1.74026 D11 0.58130 0.00001 0.00000 -0.00070 -0.00070 0.58061 D12 -2.98739 0.00002 0.00000 0.00059 0.00059 -2.98679 D13 -1.15168 0.00000 0.00000 -0.00006 -0.00005 -1.15173 D14 -2.80957 0.00002 0.00000 -0.00063 -0.00063 -2.81020 D15 -0.09507 0.00002 0.00000 0.00066 0.00066 -0.09441 D16 1.74063 0.00000 0.00000 0.00000 0.00001 1.74065 D17 -0.55190 0.00000 0.00000 0.00334 0.00334 -0.54856 D18 1.55636 0.00000 0.00000 0.00363 0.00363 1.55999 D19 -2.72714 0.00000 0.00000 0.00356 0.00356 -2.72358 D20 3.00430 0.00000 0.00000 0.00215 0.00216 3.00645 D21 -1.17063 0.00000 0.00000 0.00244 0.00244 -1.16819 D22 0.82905 0.00000 0.00000 0.00238 0.00238 0.83143 D23 1.21317 -0.00002 0.00000 0.00189 0.00189 1.21506 D24 -2.96175 -0.00002 0.00000 0.00218 0.00218 -2.95958 D25 -0.96207 -0.00002 0.00000 0.00211 0.00211 -0.95996 D26 0.99563 0.00001 0.00000 0.00182 0.00181 0.99744 D27 -3.04161 0.00003 0.00000 0.00220 0.00221 -3.03941 D28 -1.00676 -0.00002 0.00000 0.00427 0.00432 -1.00244 D29 -1.12747 -0.00003 0.00000 0.00127 0.00126 -1.12621 D30 1.11848 -0.00001 0.00000 0.00165 0.00166 1.12013 D31 -3.12985 -0.00005 0.00000 0.00371 0.00377 -3.12608 D32 3.11054 -0.00002 0.00000 0.00123 0.00121 3.11175 D33 -0.92670 0.00001 0.00000 0.00162 0.00161 -0.92509 D34 1.10815 -0.00004 0.00000 0.00368 0.00373 1.11188 D35 0.00138 0.00000 0.00000 -0.00420 -0.00420 -0.00282 D36 2.09859 0.00001 0.00000 -0.00438 -0.00438 2.09421 D37 -2.16612 0.00000 0.00000 -0.00424 -0.00424 -2.17036 D38 -2.09555 -0.00001 0.00000 -0.00472 -0.00472 -2.10027 D39 0.00166 0.00000 0.00000 -0.00491 -0.00491 -0.00324 D40 2.02014 0.00000 0.00000 -0.00476 -0.00476 2.01537 D41 2.16918 -0.00001 0.00000 -0.00464 -0.00464 2.16453 D42 -2.01679 0.00000 0.00000 -0.00483 -0.00483 -2.02162 D43 0.00168 0.00000 0.00000 -0.00469 -0.00469 -0.00301 D44 0.54996 0.00000 0.00000 0.00310 0.00310 0.55306 D45 -3.00665 0.00001 0.00000 0.00247 0.00247 -3.00418 D46 -1.21519 0.00001 0.00000 0.00288 0.00287 -1.21231 D47 -1.55851 0.00000 0.00000 0.00319 0.00319 -1.55532 D48 1.16806 0.00001 0.00000 0.00256 0.00256 1.17062 D49 2.95952 0.00001 0.00000 0.00297 0.00297 2.96249 D50 2.72503 0.00000 0.00000 0.00309 0.00309 2.72812 D51 -0.83159 0.00001 0.00000 0.00247 0.00247 -0.82912 D52 0.95987 0.00001 0.00000 0.00287 0.00287 0.96274 D53 -0.99593 -0.00002 0.00000 0.00092 0.00093 -0.99500 D54 3.04128 -0.00003 0.00000 0.00049 0.00049 3.04177 D55 1.00659 0.00003 0.00000 -0.00161 -0.00166 1.00493 D56 1.12733 0.00002 0.00000 0.00090 0.00090 1.12824 D57 -1.11864 0.00001 0.00000 0.00047 0.00046 -1.11818 D58 3.12986 0.00007 0.00000 -0.00163 -0.00169 3.12817 D59 -3.11092 0.00001 0.00000 0.00139 0.00140 -3.10951 D60 0.92629 -0.00001 0.00000 0.00096 0.00096 0.92725 D61 -1.10839 0.00005 0.00000 -0.00114 -0.00119 -1.10958 D62 2.31091 0.00002 0.00000 0.03762 0.03758 2.34850 D63 -1.85032 -0.00008 0.00000 0.03820 0.03824 -1.81208 D64 0.23244 0.00026 0.00000 0.04045 0.04044 0.27289 D65 -2.31182 0.00001 0.00000 -0.03798 -0.03794 -2.34976 D66 1.84970 0.00011 0.00000 -0.03861 -0.03865 1.81106 D67 -0.23296 -0.00025 0.00000 -0.04092 -0.04091 -0.27387 D68 0.00022 0.00000 0.00000 -0.00161 -0.00161 -0.00139 D69 1.77321 -0.00002 0.00000 -0.00082 -0.00082 1.77239 D70 -1.92574 0.00011 0.00000 0.00319 0.00317 -1.92258 D71 -1.77160 0.00001 0.00000 -0.00077 -0.00077 -1.77237 D72 0.00139 -0.00001 0.00000 0.00002 0.00002 0.00141 D73 2.58562 0.00011 0.00000 0.00403 0.00401 2.58963 D74 1.92506 -0.00008 0.00000 -0.00554 -0.00552 1.91954 D75 -2.58514 -0.00010 0.00000 -0.00475 -0.00473 -2.58986 D76 -0.00091 0.00002 0.00000 -0.00074 -0.00074 -0.00165 D77 2.12161 0.00017 0.00000 0.02394 0.02391 2.14552 D78 0.14543 0.00017 0.00000 0.02579 0.02576 0.17119 D79 -2.50922 0.00008 0.00000 0.02209 0.02208 -2.48714 D80 -2.12130 -0.00017 0.00000 -0.02273 -0.02270 -2.14400 D81 -0.14404 -0.00020 0.00000 -0.02461 -0.02458 -0.16861 D82 2.50862 -0.00007 0.00000 -0.02169 -0.02168 2.48694 Item Value Threshold Converged? Maximum Force 0.000683 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.071458 0.001800 NO RMS Displacement 0.010389 0.001200 NO Predicted change in Energy=-1.988303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599060 1.302274 0.082606 2 6 0 -1.598424 2.713747 0.081101 3 6 0 -1.928186 3.373449 -1.088563 4 6 0 -2.941969 2.785499 -2.048019 5 6 0 -2.944307 1.227853 -2.044892 6 6 0 -1.929527 0.640639 -1.085891 7 1 0 -1.127569 0.763174 0.900453 8 1 0 -1.126435 3.254090 0.897843 9 1 0 -1.790243 4.452214 -1.143253 10 1 0 -3.937254 3.148522 -1.756751 11 1 0 -3.939689 0.868934 -1.748958 12 1 0 -1.793411 -0.438476 -1.138194 13 1 0 -2.782152 0.832677 -3.056730 14 1 0 -2.775590 3.176225 -3.060938 15 6 0 1.750997 2.001180 -1.282296 16 6 0 -0.111498 2.695357 -2.330533 17 6 0 -0.114145 1.312101 -2.329708 18 1 0 2.031026 2.001035 -0.224896 19 1 0 -0.444879 3.350045 -3.123953 20 1 0 -0.449104 0.658349 -3.123286 21 1 0 2.651588 2.000068 -1.921304 22 8 0 0.957096 0.857329 -1.564806 23 8 0 0.959835 3.147185 -1.564676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411474 0.000000 3 C 2.402026 1.382774 0.000000 4 C 2.922828 2.518613 1.514595 0.000000 5 C 2.518229 2.922178 2.559424 1.557652 0.000000 6 C 1.382879 2.401931 2.732811 2.559522 1.514688 7 H 1.087109 2.167436 3.377974 4.009406 3.491635 8 H 2.167388 1.087111 2.145427 3.491968 4.008738 9 H 3.385470 2.134972 1.088923 2.218787 3.541373 10 H 3.501288 3.006136 2.129183 1.098733 2.181270 11 H 3.003490 3.497709 3.279460 2.181308 1.098719 12 H 2.135026 3.385440 3.814630 3.541325 2.218854 13 H 3.387574 3.845207 3.325427 2.203759 1.098306 14 H 3.844188 3.387036 2.155749 1.098342 2.203854 15 C 3.684333 3.685814 3.931544 4.819276 4.819281 16 C 3.158601 2.833243 2.302749 2.845963 3.203118 17 C 2.832725 3.159066 3.013361 3.201069 2.845705 18 H 3.709494 3.711401 4.278411 5.354423 5.353889 19 H 3.975867 3.465244 2.518642 2.777014 3.451842 20 H 3.466234 3.976643 3.701290 3.448963 2.777284 21 H 4.750850 4.752007 4.853243 5.649854 5.650277 22 O 3.073414 3.561739 3.857787 4.376534 3.948255 23 O 3.558817 3.072644 2.935736 3.948229 4.376844 6 7 8 9 10 6 C 0.000000 7 H 2.145626 0.000000 8 H 3.377910 2.490918 0.000000 9 H 3.814550 4.269062 2.458091 0.000000 10 H 3.281843 4.543671 3.867650 2.585662 0.000000 11 H 2.128973 3.865046 4.539705 4.222190 2.279602 12 H 1.088923 2.458330 4.269115 4.890694 4.224361 13 H 2.155935 4.289729 4.923747 4.212639 2.896091 14 H 3.323526 4.922541 4.289256 2.505309 1.746750 15 C 3.928855 3.818795 3.821309 4.308977 5.822173 16 C 3.012678 3.899359 3.429969 2.704509 3.894995 17 C 2.300773 3.429619 3.900402 3.751972 4.279823 18 H 4.275274 3.574273 3.577743 4.631820 6.267669 19 H 3.701183 4.832578 4.080266 2.635898 3.755866 20 H 2.518520 4.081884 4.833851 4.484707 4.498396 21 H 4.851039 4.875884 4.877870 5.133055 6.690207 22 O 2.934094 3.229891 4.018731 4.544093 5.407501 23 O 3.854921 4.014676 3.229234 3.073049 4.900854 11 12 13 14 15 11 H 0.000000 12 H 2.586283 0.000000 13 H 1.746847 2.504840 0.000000 14 H 2.898277 4.210425 2.343561 0.000000 15 C 5.820967 4.305289 5.006341 5.003427 0.000000 16 C 4.281249 3.751188 3.336065 2.803945 2.247125 17 C 3.894670 2.702621 2.806541 3.330607 2.247366 18 H 6.265289 4.627272 5.705351 5.703311 1.093852 19 H 4.501135 4.484938 3.435768 2.338032 3.167493 20 H 3.757300 2.636433 2.340498 3.428720 3.167472 21 H 6.689850 5.130085 5.672523 5.668895 1.104263 22 O 4.900260 3.070244 4.025968 4.642050 1.420734 23 O 5.406451 4.540838 4.646034 4.024057 1.420916 16 17 18 19 20 16 C 0.000000 17 C 1.383259 0.000000 18 H 3.083213 3.083281 0.000000 19 H 1.081330 2.212109 4.044066 0.000000 20 H 2.211749 1.081367 4.044071 2.691699 0.000000 21 H 2.878462 2.879127 1.806350 3.585654 3.585981 22 O 2.259774 1.392641 2.063188 3.257316 2.108519 23 O 1.392279 2.259699 2.063037 2.108487 3.257096 21 22 23 21 H 0.000000 22 O 2.074667 0.000000 23 O 2.074871 2.289857 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 0.811382 0.703954 1.468150 2 6 0 0.812939 -0.707518 1.466541 3 6 0 1.103640 -1.366654 0.286246 4 6 0 2.083154 -0.777058 -0.707195 5 6 0 2.083121 0.780591 -0.704011 6 6 0 1.100728 1.366154 0.289115 7 1 0 0.367219 1.242274 2.301658 8 1 0 0.369957 -1.248640 2.298866 9 1 0 0.965627 -2.445636 0.236200 10 1 0 3.088375 -1.138506 -0.450095 11 1 0 3.087450 1.141083 -0.442186 12 1 0 0.961191 2.445053 0.241584 13 1 0 1.885902 1.175543 -1.709691 14 1 0 1.882925 -1.168012 -1.713881 15 6 0 -2.582188 -0.000237 0.218305 16 6 0 -0.755449 -0.691411 -0.892943 17 6 0 -0.754975 0.691847 -0.892085 18 1 0 -2.825968 -0.000574 1.284646 19 1 0 -0.448298 -1.345540 -1.697337 20 1 0 -0.448332 1.346159 -1.696574 21 1 0 -3.504062 -0.000535 -0.389596 22 8 0 -1.800210 1.144887 -0.091031 23 8 0 -1.799302 -1.144971 -0.091012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9513218 0.9990290 0.9276729 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 649.0667903829 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\endo_TS_03_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000367 -0.000017 -0.000114 Ang= -0.04 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=164757679. 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) = -500.490580381 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 0.000003975 -0.000001343 -0.000027373 2 6 -0.000005046 -0.000010335 -0.000003371 3 6 0.000023979 0.000003217 0.000007023 4 6 -0.000017297 0.000003470 -0.000006629 5 6 0.000018911 -0.000011165 0.000002229 6 6 -0.000014498 0.000022069 0.000030088 7 1 0.000006274 0.000002145 -0.000003717 8 1 -0.000004181 0.000001627 0.000002183 9 1 -0.000001305 0.000001629 0.000006880 10 1 0.000001676 0.000001920 -0.000000994 11 1 -0.000004397 -0.000000060 -0.000005573 12 1 0.000014356 0.000000723 -0.000002914 13 1 0.000002986 -0.000003644 -0.000005491 14 1 -0.000003045 0.000001295 0.000000449 15 6 0.000064008 0.000037467 -0.000167862 16 6 0.000028484 -0.000050925 -0.000018354 17 6 0.000195885 0.000032200 -0.000066365 18 1 0.000020313 -0.000011102 -0.000024638 19 1 -0.000000361 -0.000007451 -0.000002462 20 1 -0.000010161 0.000000255 0.000007321 21 1 0.000048065 0.000008964 -0.000011050 22 8 -0.000258185 0.000013627 0.000151330 23 8 -0.000110434 -0.000034583 0.000139290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258185 RMS 0.000055444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115617 RMS 0.000020625 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03798 0.00033 0.00125 0.00228 0.00365 Eigenvalues --- 0.01308 0.01412 0.01452 0.01583 0.02215 Eigenvalues --- 0.02264 0.02426 0.02676 0.03134 0.03193 Eigenvalues --- 0.03553 0.04067 0.04312 0.04519 0.04975 Eigenvalues --- 0.05117 0.05373 0.06463 0.06717 0.07446 Eigenvalues --- 0.07458 0.07953 0.08441 0.08760 0.09062 Eigenvalues --- 0.09365 0.09982 0.10610 0.10968 0.11790 Eigenvalues --- 0.11859 0.12617 0.14402 0.18329 0.18720 Eigenvalues --- 0.23042 0.25463 0.25748 0.25846 0.28513 Eigenvalues --- 0.29054 0.29861 0.30363 0.31508 0.31896 Eigenvalues --- 0.32084 0.32739 0.33966 0.35281 0.35293 Eigenvalues --- 0.35965 0.36064 0.37175 0.38910 0.39169 Eigenvalues --- 0.41339 0.41506 0.43646 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D82 1 -0.56600 -0.56490 -0.17305 0.17300 -0.14997 D79 R21 D11 D5 D14 1 0.14965 0.12301 0.11825 -0.11768 0.11383 RFO step: Lambda0=1.606963937D-08 Lambda=-1.91000642D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01229827 RMS(Int)= 0.00017086 Iteration 2 RMS(Cart)= 0.00021011 RMS(Int)= 0.00005149 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66730 -0.00002 0.00000 -0.00003 -0.00004 2.66726 R2 2.61326 -0.00003 0.00000 -0.00063 -0.00063 2.61263 R3 2.05434 0.00000 0.00000 -0.00008 -0.00008 2.05425 R4 2.61306 -0.00001 0.00000 0.00028 0.00027 2.61334 R5 2.05434 0.00000 0.00000 -0.00011 -0.00011 2.05423 R6 2.86217 0.00001 0.00000 0.00035 0.00036 2.86253 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.35156 0.00000 0.00000 -0.01114 -0.01114 4.34043 R9 2.94353 0.00000 0.00000 0.00002 0.00004 2.94358 R10 2.07630 0.00000 0.00000 -0.00006 -0.00006 2.07624 R11 2.07557 0.00000 0.00000 -0.00018 -0.00018 2.07539 R12 2.86235 -0.00001 0.00000 -0.00045 -0.00044 2.86190 R13 2.07628 0.00000 0.00000 0.00005 0.00005 2.07632 R14 2.07550 0.00001 0.00000 0.00013 0.00013 2.07563 R15 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R16 4.34783 -0.00001 0.00000 0.00749 0.00748 4.35531 R17 2.06708 -0.00002 0.00000 -0.00077 -0.00077 2.06631 R18 2.08675 0.00005 0.00000 0.00075 0.00075 2.08750 R19 2.68480 0.00003 0.00000 -0.00015 -0.00016 2.68463 R20 2.68514 -0.00002 0.00000 -0.00178 -0.00177 2.68337 R21 2.61398 -0.00005 0.00000 0.00037 0.00036 2.61434 R22 2.04342 0.00000 0.00000 0.00033 0.00033 2.04375 R23 2.63103 -0.00003 0.00000 0.00302 0.00304 2.63406 R24 2.04349 0.00000 0.00000 0.00000 0.00000 2.04348 R25 2.63171 -0.00012 0.00000 0.00000 -0.00001 2.63170 A1 2.06878 0.00000 0.00000 0.00070 0.00070 2.06948 A2 2.09037 0.00000 0.00000 -0.00034 -0.00034 2.09002 A3 2.09678 0.00000 0.00000 -0.00048 -0.00048 2.09630 A4 2.06904 0.00000 0.00000 -0.00055 -0.00055 2.06849 A5 2.09029 0.00000 0.00000 0.00002 0.00002 2.09031 A6 2.09661 0.00000 0.00000 0.00035 0.00035 2.09696 A7 2.10629 0.00001 0.00000 -0.00155 -0.00157 2.10473 A8 2.07706 0.00000 0.00000 -0.00022 -0.00023 2.07683 A9 1.69874 -0.00001 0.00000 0.00123 0.00124 1.69998 A10 2.02366 0.00000 0.00000 0.00001 0.00003 2.02369 A11 1.64295 0.00000 0.00000 0.00338 0.00337 1.64632 A12 1.73625 0.00001 0.00000 -0.00038 -0.00037 1.73587 A13 1.96917 -0.00001 0.00000 0.00010 0.00008 1.96925 A14 1.88613 0.00000 0.00000 -0.00086 -0.00085 1.88528 A15 1.92273 0.00000 0.00000 0.00027 0.00028 1.92301 A16 1.90552 0.00001 0.00000 0.00026 0.00027 1.90579 A17 1.93673 0.00000 0.00000 -0.00028 -0.00027 1.93646 A18 1.83813 0.00000 0.00000 0.00051 0.00051 1.83864 A19 1.96920 0.00000 0.00000 -0.00002 -0.00005 1.96914 A20 1.90558 0.00000 0.00000 -0.00002 -0.00001 1.90557 A21 1.93664 0.00000 0.00000 0.00017 0.00018 1.93681 A22 1.88575 0.00000 0.00000 0.00089 0.00090 1.88665 A23 1.92291 0.00000 0.00000 -0.00057 -0.00056 1.92235 A24 1.83833 0.00000 0.00000 -0.00044 -0.00045 1.83788 A25 2.10551 0.00001 0.00000 0.00209 0.00207 2.10759 A26 2.07699 0.00000 0.00000 0.00006 0.00005 2.07704 A27 1.69977 0.00000 0.00000 -0.00380 -0.00379 1.69598 A28 2.02364 0.00000 0.00000 0.00009 0.00010 2.02374 A29 1.64406 0.00000 0.00000 -0.00215 -0.00217 1.64189 A30 1.73617 -0.00001 0.00000 0.00069 0.00070 1.73686 A31 1.92901 -0.00002 0.00000 0.00169 0.00168 1.93070 A32 1.91258 -0.00003 0.00000 -0.00109 -0.00102 1.91156 A33 1.91214 -0.00001 0.00000 0.00070 0.00076 1.91291 A34 1.91756 0.00005 0.00000 0.00045 0.00052 1.91808 A35 1.91762 0.00004 0.00000 0.00032 0.00039 1.91801 A36 1.87412 -0.00003 0.00000 -0.00217 -0.00245 1.87166 A37 1.86778 0.00001 0.00000 0.00258 0.00257 1.87035 A38 1.54502 0.00000 0.00000 0.00427 0.00427 1.54929 A39 1.78730 -0.00002 0.00000 -0.00405 -0.00398 1.78332 A40 2.22093 0.00000 0.00000 -0.00117 -0.00116 2.21977 A41 1.90251 0.00000 0.00000 -0.00190 -0.00199 1.90053 A42 2.03127 0.00000 0.00000 0.00132 0.00137 2.03263 A43 1.86886 0.00000 0.00000 -0.00237 -0.00237 1.86649 A44 1.54669 0.00000 0.00000 -0.00343 -0.00343 1.54326 A45 1.78719 -0.00005 0.00000 -0.00322 -0.00316 1.78403 A46 2.22020 0.00001 0.00000 0.00217 0.00218 2.22238 A47 1.90224 0.00002 0.00000 -0.00065 -0.00076 1.90148 A48 2.03076 0.00000 0.00000 0.00349 0.00353 2.03429 A49 1.85057 -0.00001 0.00000 -0.00496 -0.00534 1.84523 A50 1.85045 -0.00002 0.00000 -0.00441 -0.00472 1.84573 D1 -0.00003 0.00000 0.00000 0.00016 0.00016 0.00013 D2 -2.89334 0.00000 0.00000 0.00088 0.00089 -2.89245 D3 2.89329 0.00000 0.00000 -0.00046 -0.00047 2.89283 D4 -0.00001 0.00000 0.00000 0.00026 0.00026 0.00025 D5 -0.58200 0.00000 0.00000 0.00399 0.00399 -0.57800 D6 2.98770 0.00000 0.00000 -0.00193 -0.00194 2.98576 D7 1.15212 0.00001 0.00000 -0.00044 -0.00046 1.15166 D8 2.80880 0.00000 0.00000 0.00459 0.00460 2.81340 D9 0.09531 0.00000 0.00000 -0.00133 -0.00133 0.09398 D10 -1.74026 0.00001 0.00000 0.00016 0.00014 -1.74012 D11 0.58061 0.00000 0.00000 0.00259 0.00258 0.58319 D12 -2.98679 0.00000 0.00000 -0.00207 -0.00207 -2.98886 D13 -1.15173 0.00001 0.00000 -0.00183 -0.00182 -1.15355 D14 -2.81020 0.00000 0.00000 0.00181 0.00180 -2.80840 D15 -0.09441 0.00000 0.00000 -0.00285 -0.00285 -0.09726 D16 1.74065 0.00000 0.00000 -0.00261 -0.00260 1.73805 D17 -0.54856 0.00000 0.00000 -0.00995 -0.00995 -0.55850 D18 1.55999 0.00000 0.00000 -0.01015 -0.01015 1.54984 D19 -2.72358 0.00000 0.00000 -0.00987 -0.00986 -2.73344 D20 3.00645 0.00000 0.00000 -0.00539 -0.00539 3.00107 D21 -1.16819 0.00000 0.00000 -0.00558 -0.00558 -1.17377 D22 0.83143 0.00000 0.00000 -0.00530 -0.00530 0.82613 D23 1.21506 -0.00001 0.00000 -0.00671 -0.00671 1.20836 D24 -2.95958 -0.00001 0.00000 -0.00690 -0.00690 -2.96648 D25 -0.95996 -0.00001 0.00000 -0.00662 -0.00662 -0.96658 D26 0.99744 0.00000 0.00000 -0.00504 -0.00506 0.99238 D27 -3.03941 0.00000 0.00000 -0.00415 -0.00415 -3.04355 D28 -1.00244 0.00000 0.00000 -0.00213 -0.00208 -1.00452 D29 -1.12621 0.00000 0.00000 -0.00432 -0.00433 -1.13054 D30 1.12013 0.00000 0.00000 -0.00343 -0.00342 1.11672 D31 -3.12608 0.00000 0.00000 -0.00142 -0.00136 -3.12744 D32 3.11175 0.00000 0.00000 -0.00503 -0.00505 3.10670 D33 -0.92509 0.00000 0.00000 -0.00414 -0.00414 -0.92923 D34 1.11188 0.00000 0.00000 -0.00212 -0.00208 1.10980 D35 -0.00282 0.00000 0.00000 0.01330 0.01330 0.01048 D36 2.09421 0.00000 0.00000 0.01440 0.01440 2.10860 D37 -2.17036 0.00000 0.00000 0.01394 0.01395 -2.15642 D38 -2.10027 0.00000 0.00000 0.01414 0.01414 -2.08613 D39 -0.00324 0.00000 0.00000 0.01524 0.01524 0.01199 D40 2.01537 0.00000 0.00000 0.01478 0.01478 2.03016 D41 2.16453 0.00000 0.00000 0.01352 0.01352 2.17805 D42 -2.02162 0.00000 0.00000 0.01462 0.01462 -2.00701 D43 -0.00301 0.00000 0.00000 0.01417 0.01417 0.01116 D44 0.55306 0.00000 0.00000 -0.01130 -0.01130 0.54176 D45 -3.00418 0.00000 0.00000 -0.00557 -0.00557 -3.00975 D46 -1.21231 0.00000 0.00000 -0.00589 -0.00589 -1.21820 D47 -1.55532 0.00000 0.00000 -0.01187 -0.01187 -1.56719 D48 1.17062 0.00000 0.00000 -0.00614 -0.00614 1.16448 D49 2.96249 0.00000 0.00000 -0.00646 -0.00645 2.95604 D50 2.72812 0.00000 0.00000 -0.01153 -0.01154 2.71658 D51 -0.82912 0.00000 0.00000 -0.00581 -0.00581 -0.83493 D52 0.96274 0.00000 0.00000 -0.00612 -0.00612 0.95662 D53 -0.99500 0.00000 0.00000 -0.00597 -0.00595 -1.00095 D54 3.04177 -0.00001 0.00000 -0.00650 -0.00650 3.03527 D55 1.00493 0.00000 0.00000 -0.00901 -0.00907 0.99586 D56 1.12824 0.00001 0.00000 -0.00489 -0.00488 1.12336 D57 -1.11818 0.00000 0.00000 -0.00542 -0.00543 -1.12361 D58 3.12817 0.00001 0.00000 -0.00793 -0.00800 3.12017 D59 -3.10951 0.00000 0.00000 -0.00517 -0.00514 -3.11465 D60 0.92725 0.00000 0.00000 -0.00569 -0.00569 0.92156 D61 -1.10958 0.00001 0.00000 -0.00821 -0.00826 -1.11784 D62 2.34850 0.00004 0.00000 0.04385 0.04381 2.39231 D63 -1.81208 0.00003 0.00000 0.04554 0.04558 -1.76650 D64 0.27289 0.00009 0.00000 0.04488 0.04488 0.31777 D65 -2.34976 -0.00002 0.00000 -0.03843 -0.03839 -2.38814 D66 1.81106 -0.00001 0.00000 -0.04117 -0.04121 1.76984 D67 -0.27387 -0.00007 0.00000 -0.04061 -0.04061 -0.31447 D68 -0.00139 0.00000 0.00000 0.00633 0.00634 0.00495 D69 1.77239 0.00000 0.00000 0.00077 0.00077 1.77316 D70 -1.92258 0.00004 0.00000 0.01147 0.01144 -1.91113 D71 -1.77237 -0.00001 0.00000 -0.00100 -0.00100 -1.77337 D72 0.00141 -0.00001 0.00000 -0.00657 -0.00656 -0.00515 D73 2.58963 0.00004 0.00000 0.00413 0.00411 2.59374 D74 1.91954 -0.00002 0.00000 0.00205 0.00209 1.92162 D75 -2.58986 -0.00003 0.00000 -0.00351 -0.00348 -2.59335 D76 -0.00165 0.00002 0.00000 0.00718 0.00719 0.00554 D77 2.14552 0.00004 0.00000 0.02099 0.02096 2.16648 D78 0.17119 0.00004 0.00000 0.02072 0.02069 0.19187 D79 -2.48714 0.00003 0.00000 0.02414 0.02415 -2.46299 D80 -2.14400 -0.00005 0.00000 -0.02751 -0.02746 -2.17146 D81 -0.16861 -0.00007 0.00000 -0.03194 -0.03189 -0.20050 D82 2.48694 -0.00003 0.00000 -0.02283 -0.02280 2.46413 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.076836 0.001800 NO RMS Displacement 0.012321 0.001200 NO Predicted change in Energy=-9.713556D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.608666 1.300950 0.084389 2 6 0 -1.602843 2.712388 0.082396 3 6 0 -1.926733 3.372281 -1.088971 4 6 0 -2.942533 2.786762 -2.048082 5 6 0 -2.942872 1.229091 -2.051304 6 6 0 -1.937597 0.639421 -1.084205 7 1 0 -1.141207 0.760761 0.903771 8 1 0 -1.130809 3.251275 0.899994 9 1 0 -1.786574 4.450780 -1.143287 10 1 0 -3.937093 3.147574 -1.751767 11 1 0 -3.941179 0.867723 -1.768401 12 1 0 -1.803369 -0.439976 -1.135636 13 1 0 -2.768923 0.838038 -3.062863 14 1 0 -2.779698 3.181518 -3.059913 15 6 0 1.756873 2.005636 -1.289198 16 6 0 -0.112156 2.693248 -2.322570 17 6 0 -0.110317 1.309804 -2.318475 18 1 0 2.071686 2.009895 -0.242064 19 1 0 -0.441030 3.344077 -3.121268 20 1 0 -0.440849 0.651227 -3.109914 21 1 0 2.634972 2.001371 -1.959419 22 8 0 0.952725 0.861346 -1.538567 23 8 0 0.955291 3.148280 -1.550290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411452 0.000000 3 C 2.401740 1.382918 0.000000 4 C 2.921347 2.517783 1.514785 0.000000 5 C 2.519217 2.923785 2.559665 1.557674 0.000000 6 C 1.382544 2.402126 2.732885 2.559302 1.514453 7 H 1.087064 2.167167 3.377589 4.007853 3.492534 8 H 2.167332 1.087052 2.145721 3.491312 4.010356 9 H 3.385303 2.134962 1.088925 2.218976 3.541300 10 H 3.493288 3.000377 2.128694 1.098698 2.181462 11 H 3.010171 3.506572 3.285183 2.181336 1.098744 12 H 2.134758 3.385441 3.814538 3.541481 2.218716 13 H 3.386101 3.842601 3.320831 2.203961 1.098377 14 H 3.846360 3.388093 2.156050 1.098249 2.203608 15 C 3.702726 3.697088 3.934052 4.823948 4.824047 16 C 3.157766 2.829554 2.296855 2.845193 3.198483 17 C 2.831764 3.155797 3.010790 3.205614 2.846271 18 H 3.762202 3.755121 4.308213 5.385871 5.387837 19 H 3.976680 3.465877 2.517606 2.778461 3.446332 20 H 3.462587 3.973595 3.700837 3.456359 2.777535 21 H 4.761954 4.757481 4.842130 5.633228 5.631803 22 O 3.063978 3.547507 3.846844 4.374913 3.946367 23 O 3.557904 3.065895 2.927295 3.946077 4.373783 6 7 8 9 10 6 C 0.000000 7 H 2.144996 0.000000 8 H 3.377830 2.490539 0.000000 9 H 3.814808 4.268863 2.458421 0.000000 10 H 3.276348 4.534946 3.862359 2.587147 0.000000 11 H 2.129457 3.871923 4.549706 4.227457 2.279915 12 H 1.088926 2.457520 4.268660 4.890791 4.219350 13 H 2.155374 4.288312 4.920504 4.207338 2.901301 14 H 3.327884 4.924988 4.290054 2.504152 1.746986 15 C 3.944322 3.841575 3.831826 4.307672 5.825740 16 C 3.013965 3.899067 3.425488 2.698760 3.893889 17 C 2.304731 3.427398 3.894773 3.749218 4.282846 18 H 4.319924 3.632623 3.619571 4.653632 6.299122 19 H 3.701959 4.833706 4.081048 2.635847 3.759867 20 H 2.518708 4.075802 4.828629 4.484998 4.505556 21 H 4.850701 4.898622 4.890768 5.120131 6.674499 22 O 2.934221 3.218646 3.999932 4.532554 5.402093 23 O 3.857514 4.014719 3.219676 3.062676 4.896531 11 12 13 14 15 11 H 0.000000 12 H 2.584705 0.000000 13 H 1.746624 2.505957 0.000000 14 H 2.893214 4.215599 2.343506 0.000000 15 C 5.830290 4.322028 4.999201 5.009851 0.000000 16 C 4.277974 3.753146 3.323891 2.810314 2.243643 17 C 3.895320 2.706892 2.800868 3.343446 2.242765 18 H 6.307836 4.670802 5.723779 5.731396 1.093442 19 H 4.495956 4.485283 3.420925 2.345113 3.158906 20 H 3.754842 2.635329 2.336032 3.446025 3.159021 21 H 6.675883 5.132024 5.636756 5.649999 1.104659 22 O 4.899302 3.074386 4.021777 4.650663 1.420648 23 O 5.405917 4.545078 4.636256 4.028674 1.419978 16 17 18 19 20 16 C 0.000000 17 C 1.383451 0.000000 18 H 3.092675 3.092369 0.000000 19 H 1.081507 2.211812 4.047666 0.000000 20 H 2.213097 1.081365 4.047638 2.692874 0.000000 21 H 2.856096 2.853735 1.807394 3.551696 3.550663 22 O 2.259313 1.392634 2.062076 3.257522 2.110765 23 O 1.393885 2.259563 2.062453 2.110930 3.258360 21 22 23 21 H 0.000000 22 O 2.075266 0.000000 23 O 2.074636 2.286966 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 0.817448 0.712165 1.463516 2 6 0 0.811423 -0.699262 1.469266 3 6 0 1.097687 -1.365497 0.291706 4 6 0 2.082407 -0.785391 -0.702465 5 6 0 2.082799 0.772240 -0.714036 6 6 0 1.108969 1.367346 0.281492 7 1 0 0.376440 1.256855 2.294499 8 1 0 0.365678 -1.233641 2.304389 9 1 0 0.955757 -2.444234 0.247667 10 1 0 3.085885 -1.144882 -0.436124 11 1 0 3.089665 1.134846 -0.465085 12 1 0 0.973276 2.446489 0.228594 13 1 0 1.876684 1.157925 -1.721605 14 1 0 1.887314 -1.185508 -1.706454 15 6 0 -2.590298 0.001053 0.201862 16 6 0 -0.755280 -0.692580 -0.886953 17 6 0 -0.756849 0.690866 -0.890209 18 1 0 -2.871521 0.002480 1.258520 19 1 0 -0.452137 -1.347761 -1.692248 20 1 0 -0.451687 1.345112 -1.695310 21 1 0 -3.489346 0.001972 -0.439998 22 8 0 -1.794407 1.143776 -0.079174 23 8 0 -1.797574 -1.143187 -0.078565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545542 0.9990037 0.9272551 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 649.1769311468 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\endo_TS_03_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002444 -0.000036 0.000777 Ang= 0.29 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=164757679. 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) = -500.490582970 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 -0.000010265 0.000032344 0.000038803 2 6 0.000021586 0.000006445 -0.000031979 3 6 -0.000068811 -0.000043331 0.000034322 4 6 0.000059493 0.000004535 0.000011561 5 6 -0.000059036 0.000023175 -0.000014052 6 6 0.000064561 -0.000026670 -0.000038266 7 1 -0.000025112 -0.000006283 0.000015184 8 1 0.000007894 -0.000006534 -0.000003953 9 1 0.000019726 -0.000003089 -0.000014887 10 1 -0.000010832 -0.000005350 -0.000009502 11 1 0.000007735 -0.000000158 0.000008157 12 1 -0.000018917 -0.000003543 0.000008390 13 1 -0.000011345 0.000003366 0.000006563 14 1 0.000010778 0.000004162 -0.000013049 15 6 -0.000066392 -0.000139127 0.000050211 16 6 0.000316550 0.000056080 0.000009814 17 6 -0.000218245 -0.000018433 0.000151522 18 1 -0.000019509 0.000031949 0.000008330 19 1 -0.000013576 0.000017238 0.000027536 20 1 0.000015812 0.000005049 -0.000006641 21 1 -0.000009069 -0.000029162 0.000027128 22 8 0.000245877 -0.000003730 -0.000146783 23 8 -0.000238903 0.000101068 -0.000118408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316550 RMS 0.000075934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211931 RMS 0.000028207 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03798 0.00044 0.00159 0.00249 0.00371 Eigenvalues --- 0.01308 0.01412 0.01452 0.01582 0.02215 Eigenvalues --- 0.02265 0.02427 0.02676 0.03133 0.03200 Eigenvalues --- 0.03553 0.04067 0.04312 0.04519 0.04975 Eigenvalues --- 0.05117 0.05372 0.06463 0.06718 0.07446 Eigenvalues --- 0.07458 0.07954 0.08441 0.08759 0.09063 Eigenvalues --- 0.09355 0.09990 0.10610 0.10967 0.11789 Eigenvalues --- 0.11859 0.12607 0.14401 0.18322 0.18718 Eigenvalues --- 0.22959 0.25461 0.25679 0.25846 0.28512 Eigenvalues --- 0.28921 0.29860 0.30363 0.31507 0.31896 Eigenvalues --- 0.32055 0.32743 0.33966 0.35280 0.35292 Eigenvalues --- 0.35965 0.36064 0.37116 0.38910 0.39163 Eigenvalues --- 0.41337 0.41482 0.43646 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56600 -0.56490 0.17307 -0.17298 -0.15029 D79 R21 D11 D5 D8 1 0.15027 0.12289 0.11805 -0.11783 -0.11371 RFO step: Lambda0=7.040865911D-10 Lambda=-8.48575082D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00663606 RMS(Int)= 0.00003021 Iteration 2 RMS(Cart)= 0.00003914 RMS(Int)= 0.00000916 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66726 -0.00001 0.00000 -0.00004 -0.00004 2.66722 R2 2.61263 0.00004 0.00000 0.00069 0.00069 2.61332 R3 2.05425 0.00000 0.00000 0.00001 0.00001 2.05426 R4 2.61334 -0.00002 0.00000 -0.00055 -0.00055 2.61279 R5 2.05423 0.00000 0.00000 0.00006 0.00006 2.05429 R6 2.86253 -0.00003 0.00000 -0.00048 -0.00049 2.86204 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34043 0.00000 0.00000 0.01288 0.01288 4.35330 R9 2.94358 -0.00002 0.00000 -0.00003 -0.00003 2.94355 R10 2.07624 0.00001 0.00000 0.00009 0.00009 2.07633 R11 2.07539 0.00001 0.00000 0.00018 0.00018 2.07557 R12 2.86190 0.00003 0.00000 0.00053 0.00053 2.86243 R13 2.07632 0.00000 0.00000 -0.00008 -0.00008 2.07625 R14 2.07563 -0.00001 0.00000 -0.00015 -0.00015 2.07548 R15 2.05777 0.00000 0.00000 0.00001 0.00001 2.05779 R16 4.35531 0.00001 0.00000 -0.01200 -0.01200 4.34331 R17 2.06631 0.00000 0.00000 0.00021 0.00021 2.06652 R18 2.08750 -0.00002 0.00000 -0.00021 -0.00021 2.08729 R19 2.68463 -0.00009 0.00000 -0.00080 -0.00080 2.68383 R20 2.68337 0.00010 0.00000 0.00156 0.00156 2.68493 R21 2.61434 0.00005 0.00000 -0.00006 -0.00007 2.61428 R22 2.04375 -0.00001 0.00000 -0.00028 -0.00028 2.04347 R23 2.63406 -0.00021 0.00000 -0.00274 -0.00274 2.63132 R24 2.04348 0.00000 0.00000 0.00017 0.00017 2.04365 R25 2.63170 0.00005 0.00000 0.00129 0.00128 2.63298 A1 2.06948 -0.00001 0.00000 -0.00084 -0.00084 2.06864 A2 2.09002 0.00001 0.00000 0.00031 0.00031 2.09034 A3 2.09630 0.00000 0.00000 0.00053 0.00053 2.09683 A4 2.06849 0.00001 0.00000 0.00076 0.00075 2.06924 A5 2.09031 -0.00001 0.00000 -0.00016 -0.00016 2.09015 A6 2.09696 0.00000 0.00000 -0.00043 -0.00043 2.09653 A7 2.10473 0.00001 0.00000 0.00203 0.00202 2.10674 A8 2.07683 0.00000 0.00000 0.00024 0.00024 2.07707 A9 1.69998 0.00001 0.00000 -0.00279 -0.00279 1.69719 A10 2.02369 -0.00001 0.00000 0.00011 0.00011 2.02380 A11 1.64632 0.00001 0.00000 -0.00340 -0.00340 1.64291 A12 1.73587 -0.00002 0.00000 0.00055 0.00056 1.73643 A13 1.96925 0.00002 0.00000 -0.00004 -0.00007 1.96918 A14 1.88528 0.00000 0.00000 0.00094 0.00095 1.88623 A15 1.92301 0.00000 0.00000 -0.00037 -0.00036 1.92265 A16 1.90579 -0.00001 0.00000 -0.00027 -0.00026 1.90553 A17 1.93646 0.00000 0.00000 0.00029 0.00029 1.93675 A18 1.83864 0.00000 0.00000 -0.00056 -0.00057 1.83807 A19 1.96914 -0.00001 0.00000 0.00006 0.00003 1.96917 A20 1.90557 0.00001 0.00000 0.00014 0.00015 1.90572 A21 1.93681 0.00000 0.00000 -0.00024 -0.00023 1.93658 A22 1.88665 0.00000 0.00000 -0.00095 -0.00094 1.88571 A23 1.92235 0.00000 0.00000 0.00046 0.00047 1.92282 A24 1.83788 0.00000 0.00000 0.00055 0.00054 1.83843 A25 2.10759 -0.00001 0.00000 -0.00213 -0.00215 2.10544 A26 2.07704 0.00001 0.00000 -0.00023 -0.00023 2.07681 A27 1.69598 0.00000 0.00000 0.00369 0.00369 1.69967 A28 2.02374 0.00000 0.00000 -0.00019 -0.00019 2.02355 A29 1.64189 0.00000 0.00000 0.00308 0.00308 1.64498 A30 1.73686 0.00001 0.00000 -0.00067 -0.00067 1.73619 A31 1.93070 0.00000 0.00000 -0.00060 -0.00060 1.93009 A32 1.91156 0.00001 0.00000 0.00118 0.00119 1.91274 A33 1.91291 -0.00002 0.00000 -0.00126 -0.00125 1.91165 A34 1.91808 -0.00003 0.00000 -0.00014 -0.00014 1.91794 A35 1.91801 -0.00001 0.00000 0.00003 0.00004 1.91804 A36 1.87166 0.00005 0.00000 0.00084 0.00082 1.87248 A37 1.87035 -0.00002 0.00000 -0.00328 -0.00329 1.86706 A38 1.54929 0.00000 0.00000 -0.00509 -0.00508 1.54421 A39 1.78332 -0.00003 0.00000 0.00122 0.00124 1.78456 A40 2.21977 0.00000 0.00000 0.00200 0.00199 2.22175 A41 1.90053 0.00005 0.00000 0.00142 0.00140 1.90193 A42 2.03263 -0.00003 0.00000 0.00069 0.00068 2.03331 A43 1.86649 0.00001 0.00000 0.00322 0.00321 1.86970 A44 1.54326 0.00001 0.00000 0.00460 0.00461 1.54787 A45 1.78403 0.00004 0.00000 0.00086 0.00087 1.78490 A46 2.22238 -0.00001 0.00000 -0.00232 -0.00233 2.22005 A47 1.90148 -0.00001 0.00000 -0.00039 -0.00041 1.90107 A48 2.03429 0.00000 0.00000 -0.00211 -0.00212 2.03217 A49 1.84523 -0.00004 0.00000 0.00208 0.00203 1.84726 A50 1.84573 -0.00002 0.00000 0.00110 0.00107 1.84680 D1 0.00013 0.00001 0.00000 0.00046 0.00046 0.00059 D2 -2.89245 0.00000 0.00000 -0.00020 -0.00020 -2.89265 D3 2.89283 0.00002 0.00000 0.00053 0.00053 2.89335 D4 0.00025 0.00001 0.00000 -0.00014 -0.00014 0.00011 D5 -0.57800 -0.00001 0.00000 -0.00441 -0.00440 -0.58241 D6 2.98576 0.00001 0.00000 0.00245 0.00245 2.98821 D7 1.15166 -0.00001 0.00000 0.00107 0.00106 1.15272 D8 2.81340 -0.00001 0.00000 -0.00444 -0.00443 2.80897 D9 0.09398 0.00000 0.00000 0.00242 0.00242 0.09640 D10 -1.74012 -0.00002 0.00000 0.00104 0.00103 -1.73909 D11 0.58319 -0.00001 0.00000 -0.00380 -0.00380 0.57939 D12 -2.98886 0.00000 0.00000 0.00248 0.00248 -2.98638 D13 -1.15355 -0.00002 0.00000 0.00150 0.00150 -1.15205 D14 -2.80840 0.00000 0.00000 -0.00309 -0.00310 -2.81149 D15 -0.09726 0.00001 0.00000 0.00319 0.00319 -0.09408 D16 1.73805 -0.00001 0.00000 0.00221 0.00221 1.74026 D17 -0.55850 0.00000 0.00000 0.01158 0.01158 -0.54692 D18 1.54984 0.00000 0.00000 0.01187 0.01187 1.56171 D19 -2.73344 0.00000 0.00000 0.01152 0.01152 -2.72192 D20 3.00107 0.00000 0.00000 0.00547 0.00547 3.00654 D21 -1.17377 -0.00001 0.00000 0.00576 0.00575 -1.16802 D22 0.82613 -0.00001 0.00000 0.00541 0.00541 0.83154 D23 1.20836 0.00002 0.00000 0.00659 0.00658 1.21494 D24 -2.96648 0.00001 0.00000 0.00687 0.00686 -2.95962 D25 -0.96658 0.00001 0.00000 0.00652 0.00652 -0.96006 D26 0.99238 0.00001 0.00000 0.00610 0.00609 0.99847 D27 -3.04355 0.00001 0.00000 0.00560 0.00560 -3.03795 D28 -1.00452 -0.00002 0.00000 0.00523 0.00523 -0.99929 D29 -1.13054 0.00000 0.00000 0.00517 0.00516 -1.12538 D30 1.11672 0.00000 0.00000 0.00467 0.00467 1.12139 D31 -3.12744 -0.00003 0.00000 0.00430 0.00431 -3.12313 D32 3.10670 0.00001 0.00000 0.00573 0.00572 3.11243 D33 -0.92923 0.00001 0.00000 0.00523 0.00524 -0.92399 D34 1.10980 -0.00002 0.00000 0.00486 0.00487 1.11467 D35 0.01048 -0.00001 0.00000 -0.01467 -0.01467 -0.00420 D36 2.10860 -0.00001 0.00000 -0.01574 -0.01574 2.09286 D37 -2.15642 -0.00001 0.00000 -0.01513 -0.01513 -2.17155 D38 -2.08613 -0.00001 0.00000 -0.01565 -0.01565 -2.10178 D39 0.01199 -0.00001 0.00000 -0.01672 -0.01672 -0.00472 D40 2.03016 -0.00001 0.00000 -0.01611 -0.01610 2.01405 D41 2.17805 0.00000 0.00000 -0.01497 -0.01497 2.16308 D42 -2.00701 0.00000 0.00000 -0.01604 -0.01604 -2.02305 D43 0.01116 0.00000 0.00000 -0.01543 -0.01543 -0.00427 D44 0.54176 0.00001 0.00000 0.01216 0.01216 0.55391 D45 -3.00975 0.00000 0.00000 0.00550 0.00551 -3.00425 D46 -1.21820 0.00001 0.00000 0.00630 0.00630 -1.21190 D47 -1.56719 0.00001 0.00000 0.01260 0.01260 -1.55459 D48 1.16448 -0.00001 0.00000 0.00595 0.00595 1.17043 D49 2.95604 0.00001 0.00000 0.00674 0.00675 2.96278 D50 2.71658 0.00000 0.00000 0.01223 0.01223 2.72881 D51 -0.83493 -0.00001 0.00000 0.00558 0.00558 -0.82936 D52 0.95662 0.00001 0.00000 0.00637 0.00638 0.96300 D53 -1.00095 0.00000 0.00000 0.00635 0.00636 -0.99459 D54 3.03527 0.00001 0.00000 0.00645 0.00645 3.04171 D55 0.99586 0.00001 0.00000 0.00750 0.00749 1.00335 D56 1.12336 -0.00001 0.00000 0.00536 0.00537 1.12873 D57 -1.12361 0.00000 0.00000 0.00546 0.00546 -1.11815 D58 3.12017 0.00000 0.00000 0.00651 0.00650 3.12667 D59 -3.11465 0.00000 0.00000 0.00575 0.00576 -3.10889 D60 0.92156 0.00000 0.00000 0.00585 0.00585 0.92741 D61 -1.11784 0.00000 0.00000 0.00690 0.00689 -1.11095 D62 2.39231 -0.00005 0.00000 -0.01610 -0.01611 2.37620 D63 -1.76650 -0.00006 0.00000 -0.01618 -0.01618 -1.78268 D64 0.31777 -0.00006 0.00000 -0.01573 -0.01573 0.30204 D65 -2.38814 -0.00002 0.00000 0.00919 0.00919 -2.37895 D66 1.76984 -0.00001 0.00000 0.01073 0.01073 1.78057 D67 -0.31447 0.00001 0.00000 0.01039 0.01039 -0.30408 D68 0.00495 0.00000 0.00000 -0.00717 -0.00717 -0.00222 D69 1.77316 0.00001 0.00000 0.00063 0.00062 1.77378 D70 -1.91113 -0.00004 0.00000 -0.00951 -0.00951 -1.92064 D71 -1.77337 0.00002 0.00000 0.00146 0.00147 -1.77189 D72 -0.00515 0.00003 0.00000 0.00926 0.00926 0.00411 D73 2.59374 -0.00002 0.00000 -0.00088 -0.00087 2.59287 D74 1.92162 -0.00003 0.00000 -0.00668 -0.00668 1.91495 D75 -2.59335 -0.00001 0.00000 0.00111 0.00111 -2.59224 D76 0.00554 -0.00007 0.00000 -0.00902 -0.00902 -0.00348 D77 2.16648 0.00000 0.00000 -0.00359 -0.00360 2.16288 D78 0.19187 0.00002 0.00000 -0.00101 -0.00101 0.19086 D79 -2.46299 -0.00003 0.00000 -0.00862 -0.00861 -2.47160 D80 -2.17146 0.00005 0.00000 0.01115 0.01117 -2.16029 D81 -0.20050 0.00007 0.00000 0.01502 0.01503 -0.18548 D82 2.46413 0.00002 0.00000 0.00597 0.00598 2.47011 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.029190 0.001800 NO RMS Displacement 0.006638 0.001200 NO Predicted change in Energy=-4.270491D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603507 1.302719 0.083673 2 6 0 -1.603638 2.714151 0.082208 3 6 0 -1.931458 3.373889 -1.087810 4 6 0 -2.941828 2.785458 -2.050460 5 6 0 -2.943771 1.227805 -2.046967 6 6 0 -1.930687 0.641097 -1.085792 7 1 0 -1.133341 0.763903 0.902415 8 1 0 -1.133425 3.254581 0.899877 9 1 0 -1.793581 4.452680 -1.142139 10 1 0 -3.938223 3.148303 -1.762740 11 1 0 -3.939588 0.868566 -1.752954 12 1 0 -1.794279 -0.438017 -1.137576 13 1 0 -2.779329 0.832493 -3.058374 14 1 0 -2.772088 3.176010 -3.062893 15 6 0 1.755061 2.000203 -1.287151 16 6 0 -0.109766 2.695423 -2.323938 17 6 0 -0.113627 1.312013 -2.323015 18 1 0 2.059153 1.999775 -0.236729 19 1 0 -0.440549 3.351068 -3.117696 20 1 0 -0.445257 0.658568 -3.118358 21 1 0 2.640294 1.999418 -1.947747 22 8 0 0.953911 0.857695 -1.551473 23 8 0 0.956624 3.145669 -1.550007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411433 0.000000 3 C 2.402014 1.382629 0.000000 4 C 2.923036 2.518752 1.514528 0.000000 5 C 2.518242 2.922083 2.559382 1.557658 0.000000 6 C 1.382910 2.401820 2.732793 2.559546 1.514735 7 H 1.087069 2.167346 3.377872 4.009586 3.491664 8 H 2.167241 1.087082 2.145226 3.492118 4.008624 9 H 3.385410 2.134851 1.088922 2.218817 3.541394 10 H 3.502331 3.007093 2.129208 1.098746 2.181292 11 H 3.003159 3.497237 3.278971 2.181400 1.098703 12 H 2.134948 3.385319 3.814699 3.541330 2.218848 13 H 3.387644 3.845276 3.325764 2.203717 1.098298 14 H 3.843914 3.386775 2.155636 1.098346 2.203879 15 C 3.693998 3.696719 3.939184 4.822866 4.822130 16 C 3.157131 2.832233 2.303669 2.846660 3.203466 17 C 2.830543 3.157724 3.013565 3.200633 2.844821 18 H 3.742141 3.745410 4.305520 5.377428 5.376071 19 H 3.974540 3.463788 2.518684 2.777644 3.452655 20 H 3.465468 3.976291 3.702011 3.449193 2.777495 21 H 4.756248 4.758416 4.850729 5.638129 5.637996 22 O 3.067920 3.557584 3.856367 4.375162 3.946443 23 O 3.552414 3.066802 2.933722 3.946915 4.374729 6 7 8 9 10 6 C 0.000000 7 H 2.145649 0.000000 8 H 3.377693 2.490680 0.000000 9 H 3.814465 4.268864 2.457861 0.000000 10 H 3.282460 4.544863 3.868814 2.585737 0.000000 11 H 2.128974 3.864837 4.539288 4.221886 2.279758 12 H 1.088933 2.458254 4.268867 4.890700 4.224810 13 H 2.155900 4.289736 4.923746 4.213006 2.895631 14 H 3.323051 4.922136 4.288932 2.505326 1.746721 15 C 3.933505 3.829557 3.834046 4.316078 5.827332 16 C 3.011481 3.897157 3.428341 2.705519 3.895783 17 C 2.298381 3.426900 3.898794 3.752400 4.279417 18 H 4.299505 3.607915 3.613719 4.656187 6.294152 19 H 3.700418 4.830598 4.078024 2.635730 3.756427 20 H 2.517565 4.080585 4.833122 4.485388 4.498587 21 H 4.845809 4.887764 4.891354 5.130960 6.680647 22 O 2.929963 3.222885 4.013870 4.543147 5.405968 23 O 3.850318 4.006887 3.222126 3.072176 4.899469 11 12 13 14 15 11 H 0.000000 12 H 2.586156 0.000000 13 H 1.746890 2.504793 0.000000 14 H 2.898844 4.210006 2.343533 0.000000 15 C 5.824655 4.308724 5.006144 5.003085 0.000000 16 C 4.281468 3.750131 3.337135 2.804456 2.244067 17 C 3.893532 2.700456 2.806539 3.330063 2.244686 18 H 6.289950 4.647934 5.721463 5.719407 1.093553 19 H 4.502068 4.484487 3.437533 2.338744 3.161713 20 H 3.757496 2.635499 2.341311 3.428517 3.161440 21 H 6.679193 5.124734 5.653982 5.649937 1.104547 22 O 4.897657 3.066387 4.025974 4.641340 1.420223 23 O 5.403636 4.536560 4.645783 4.024057 1.420805 16 17 18 19 20 16 C 0.000000 17 C 1.383416 0.000000 18 H 3.089430 3.089753 0.000000 19 H 1.081360 2.212723 4.046538 0.000000 20 H 2.211885 1.081452 4.046565 2.692504 0.000000 21 H 2.861603 2.863115 1.807016 3.561928 3.562139 22 O 2.259503 1.393312 2.062634 3.257987 2.110083 23 O 1.392436 2.259485 2.062363 2.109960 3.257402 21 22 23 21 H 0.000000 22 O 2.074717 0.000000 23 O 2.075291 2.287976 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 0.812210 0.701981 1.468422 2 6 0 0.815267 -0.709445 1.465009 3 6 0 1.106138 -1.366945 0.284014 4 6 0 2.083331 -0.775083 -0.710265 5 6 0 2.082104 0.782565 -0.704691 6 6 0 1.099677 1.365835 0.289821 7 1 0 0.367865 1.238714 2.302804 8 1 0 0.373113 -1.251954 2.296834 9 1 0 0.968836 -2.445958 0.232725 10 1 0 3.089342 -1.136161 -0.455695 11 1 0 3.086223 1.143559 -0.442818 12 1 0 0.959379 2.444720 0.244000 13 1 0 1.883929 1.178845 -1.709652 14 1 0 1.881481 -1.164675 -1.717160 15 6 0 -2.587807 -0.000930 0.206904 16 6 0 -0.756328 -0.690781 -0.891107 17 6 0 -0.755354 0.692632 -0.888405 18 1 0 -2.857475 -0.002529 1.266685 19 1 0 -0.450231 -1.344674 -1.696134 20 1 0 -0.451219 1.347828 -1.693240 21 1 0 -3.494115 -0.001184 -0.424467 22 8 0 -1.798113 1.143643 -0.081832 23 8 0 -1.795957 -1.144331 -0.083430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535439 0.9990526 0.9274152 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 649.1497825498 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\endo_TS_03_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003071 0.000007 -0.001004 Ang= -0.37 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=164757679. 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) = -500.490585888 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 0.000003278 -0.000013705 -0.000036878 2 6 -0.000009860 -0.000011348 0.000034913 3 6 0.000039087 0.000019338 -0.000031874 4 6 -0.000036919 -0.000006973 -0.000006844 5 6 0.000038053 -0.000006186 0.000005841 6 6 -0.000040417 0.000018728 0.000035084 7 1 0.000008387 0.000002922 -0.000004992 8 1 -0.000010494 0.000002952 0.000004436 9 1 -0.000015860 0.000002884 0.000008457 10 1 0.000006680 0.000002880 -0.000001177 11 1 -0.000005432 0.000002210 -0.000001744 12 1 0.000018302 0.000003708 -0.000011633 13 1 0.000001602 -0.000001930 -0.000004375 14 1 0.000000321 -0.000001905 0.000003993 15 6 -0.000017091 0.000136925 0.000010450 16 6 -0.000224328 -0.000016075 0.000042940 17 6 0.000209146 0.000000657 -0.000045631 18 1 -0.000003164 -0.000030013 0.000003875 19 1 0.000015891 -0.000006528 -0.000011272 20 1 -0.000012914 -0.000008311 0.000012403 21 1 -0.000007349 0.000029092 0.000002265 22 8 -0.000170609 -0.000064111 0.000006508 23 8 0.000213690 -0.000055212 -0.000014746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224328 RMS 0.000055891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106339 RMS 0.000019249 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03798 0.00011 0.00191 0.00273 0.00394 Eigenvalues --- 0.01308 0.01411 0.01454 0.01583 0.02214 Eigenvalues --- 0.02270 0.02430 0.02676 0.03133 0.03225 Eigenvalues --- 0.03554 0.04067 0.04312 0.04519 0.04975 Eigenvalues --- 0.05117 0.05372 0.06463 0.06718 0.07446 Eigenvalues --- 0.07459 0.07955 0.08441 0.08759 0.09063 Eigenvalues --- 0.09381 0.09995 0.10610 0.10969 0.11790 Eigenvalues --- 0.11859 0.12617 0.14402 0.18325 0.18719 Eigenvalues --- 0.22987 0.25463 0.25721 0.25847 0.28513 Eigenvalues --- 0.28996 0.29861 0.30363 0.31508 0.31896 Eigenvalues --- 0.32067 0.32744 0.33969 0.35281 0.35293 Eigenvalues --- 0.35965 0.36064 0.37143 0.38910 0.39166 Eigenvalues --- 0.41339 0.41491 0.43646 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D82 1 -0.56596 -0.56484 -0.17322 0.17298 -0.15033 D79 R21 D11 D5 D14 1 0.15004 0.12292 0.11819 -0.11762 0.11386 RFO step: Lambda0=4.390011618D-11 Lambda=-1.95913124D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00398821 RMS(Int)= 0.00001074 Iteration 2 RMS(Cart)= 0.00001314 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00001 0.00001 2.66723 R2 2.61332 -0.00003 0.00000 -0.00053 -0.00053 2.61279 R3 2.05426 0.00000 0.00000 0.00005 0.00005 2.05431 R4 2.61279 0.00002 0.00000 0.00054 0.00054 2.61333 R5 2.05429 0.00000 0.00000 -0.00004 -0.00004 2.05425 R6 2.86204 0.00001 0.00000 0.00028 0.00028 2.86233 R7 2.05777 0.00000 0.00000 0.00007 0.00007 2.05783 R8 4.35330 0.00000 0.00000 -0.00739 -0.00739 4.34591 R9 2.94355 0.00000 0.00000 0.00002 0.00002 2.94357 R10 2.07633 0.00000 0.00000 -0.00012 -0.00012 2.07621 R11 2.07557 -0.00001 0.00000 0.00010 0.00010 2.07567 R12 2.86243 -0.00002 0.00000 -0.00029 -0.00028 2.86215 R13 2.07625 0.00000 0.00000 0.00012 0.00012 2.07637 R14 2.07548 0.00000 0.00000 -0.00010 -0.00010 2.07538 R15 2.05779 0.00000 0.00000 -0.00007 -0.00007 2.05771 R16 4.34331 0.00000 0.00000 0.00748 0.00748 4.35079 R17 2.06652 0.00000 0.00000 0.00006 0.00006 2.06657 R18 2.08729 -0.00001 0.00000 -0.00005 -0.00005 2.08724 R19 2.68383 0.00008 0.00000 0.00130 0.00130 2.68513 R20 2.68493 -0.00010 0.00000 -0.00123 -0.00123 2.68370 R21 2.61428 0.00000 0.00000 -0.00009 -0.00009 2.61419 R22 2.04347 0.00000 0.00000 0.00012 0.00012 2.04359 R23 2.63132 0.00011 0.00000 0.00138 0.00138 2.63270 R24 2.04365 0.00000 0.00000 -0.00014 -0.00014 2.04351 R25 2.63298 -0.00009 0.00000 -0.00146 -0.00146 2.63152 A1 2.06864 0.00001 0.00000 0.00028 0.00028 2.06891 A2 2.09034 -0.00001 0.00000 -0.00015 -0.00015 2.09019 A3 2.09683 0.00000 0.00000 0.00015 0.00016 2.09699 A4 2.06924 -0.00001 0.00000 -0.00030 -0.00030 2.06894 A5 2.09015 0.00001 0.00000 0.00016 0.00016 2.09031 A6 2.09653 0.00000 0.00000 -0.00015 -0.00015 2.09638 A7 2.10674 0.00000 0.00000 0.00057 0.00056 2.10731 A8 2.07707 0.00000 0.00000 -0.00046 -0.00046 2.07661 A9 1.69719 0.00000 0.00000 0.00136 0.00136 1.69855 A10 2.02380 0.00000 0.00000 -0.00073 -0.00072 2.02308 A11 1.64291 0.00000 0.00000 -0.00079 -0.00080 1.64212 A12 1.73643 0.00001 0.00000 0.00092 0.00092 1.73735 A13 1.96918 -0.00001 0.00000 -0.00020 -0.00022 1.96896 A14 1.88623 0.00000 0.00000 0.00064 0.00064 1.88687 A15 1.92265 0.00000 0.00000 -0.00059 -0.00059 1.92206 A16 1.90553 0.00001 0.00000 0.00029 0.00029 1.90582 A17 1.93675 0.00000 0.00000 0.00003 0.00003 1.93678 A18 1.83807 0.00000 0.00000 -0.00012 -0.00012 1.83795 A19 1.96917 0.00001 0.00000 0.00017 0.00016 1.96933 A20 1.90572 -0.00001 0.00000 -0.00030 -0.00030 1.90542 A21 1.93658 0.00000 0.00000 0.00000 0.00000 1.93658 A22 1.88571 0.00000 0.00000 -0.00064 -0.00064 1.88508 A23 1.92282 0.00000 0.00000 0.00062 0.00062 1.92344 A24 1.83843 0.00000 0.00000 0.00012 0.00012 1.83854 A25 2.10544 0.00000 0.00000 -0.00066 -0.00066 2.10478 A26 2.07681 0.00000 0.00000 0.00051 0.00050 2.07731 A27 1.69967 0.00000 0.00000 -0.00112 -0.00112 1.69855 A28 2.02355 0.00000 0.00000 0.00077 0.00078 2.02433 A29 1.64498 0.00000 0.00000 0.00073 0.00072 1.64570 A30 1.73619 -0.00001 0.00000 -0.00110 -0.00110 1.73509 A31 1.93009 0.00000 0.00000 -0.00012 -0.00012 1.92998 A32 1.91274 -0.00002 0.00000 -0.00110 -0.00110 1.91164 A33 1.91165 0.00002 0.00000 0.00110 0.00110 1.91275 A34 1.91794 0.00001 0.00000 0.00007 0.00007 1.91801 A35 1.91804 -0.00002 0.00000 -0.00016 -0.00016 1.91788 A36 1.87248 0.00001 0.00000 0.00022 0.00021 1.87269 A37 1.86706 0.00001 0.00000 0.00208 0.00207 1.86913 A38 1.54421 0.00000 0.00000 0.00163 0.00163 1.54584 A39 1.78456 0.00003 0.00000 0.00275 0.00275 1.78731 A40 2.22175 0.00000 0.00000 -0.00122 -0.00123 2.22052 A41 1.90193 -0.00003 0.00000 -0.00108 -0.00108 1.90085 A42 2.03331 0.00001 0.00000 -0.00108 -0.00109 2.03222 A43 1.86970 -0.00001 0.00000 -0.00207 -0.00208 1.86762 A44 1.54787 0.00000 0.00000 -0.00163 -0.00163 1.54624 A45 1.78490 -0.00003 0.00000 -0.00229 -0.00229 1.78261 A46 2.22005 0.00000 0.00000 0.00120 0.00119 2.22124 A47 1.90107 0.00003 0.00000 0.00129 0.00129 1.90236 A48 2.03217 -0.00001 0.00000 0.00069 0.00068 2.03285 A49 1.84726 0.00000 0.00000 -0.00025 -0.00025 1.84701 A50 1.84680 0.00000 0.00000 0.00099 0.00099 1.84779 D1 0.00059 -0.00001 0.00000 -0.00457 -0.00457 -0.00398 D2 -2.89265 0.00000 0.00000 -0.00325 -0.00325 -2.89590 D3 2.89335 -0.00001 0.00000 -0.00326 -0.00326 2.89009 D4 0.00011 0.00000 0.00000 -0.00194 -0.00194 -0.00183 D5 -0.58241 0.00001 0.00000 0.00099 0.00100 -0.58141 D6 2.98821 0.00000 0.00000 -0.00083 -0.00083 2.98738 D7 1.15272 0.00001 0.00000 0.00101 0.00101 1.15373 D8 2.80897 0.00000 0.00000 -0.00028 -0.00027 2.80869 D9 0.09640 0.00000 0.00000 -0.00210 -0.00210 0.09430 D10 -1.73909 0.00001 0.00000 -0.00026 -0.00026 -1.73935 D11 0.57939 0.00001 0.00000 0.00121 0.00121 0.58059 D12 -2.98638 0.00000 0.00000 -0.00061 -0.00061 -2.98699 D13 -1.15205 0.00001 0.00000 0.00117 0.00117 -1.15088 D14 -2.81149 0.00000 0.00000 -0.00007 -0.00007 -2.81156 D15 -0.09408 0.00000 0.00000 -0.00189 -0.00189 -0.09597 D16 1.74026 0.00001 0.00000 -0.00011 -0.00011 1.74015 D17 -0.54692 0.00000 0.00000 0.00590 0.00590 -0.54102 D18 1.56171 0.00000 0.00000 0.00657 0.00657 1.56828 D19 -2.72192 0.00000 0.00000 0.00647 0.00647 -2.71545 D20 3.00654 0.00000 0.00000 0.00762 0.00762 3.01416 D21 -1.16802 0.00001 0.00000 0.00829 0.00829 -1.15973 D22 0.83154 0.00001 0.00000 0.00819 0.00819 0.83973 D23 1.21494 -0.00001 0.00000 0.00712 0.00712 1.22206 D24 -2.95962 -0.00001 0.00000 0.00779 0.00779 -2.95183 D25 -0.96006 -0.00001 0.00000 0.00769 0.00769 -0.95237 D26 0.99847 -0.00001 0.00000 0.00252 0.00253 1.00099 D27 -3.03795 0.00000 0.00000 0.00226 0.00226 -3.03569 D28 -0.99929 0.00001 0.00000 0.00174 0.00174 -0.99755 D29 -1.12538 0.00000 0.00000 0.00187 0.00188 -1.12349 D30 1.12139 0.00000 0.00000 0.00161 0.00161 1.12301 D31 -3.12313 0.00001 0.00000 0.00109 0.00110 -3.12204 D32 3.11243 0.00000 0.00000 0.00264 0.00265 3.11507 D33 -0.92399 0.00000 0.00000 0.00238 0.00238 -0.92161 D34 1.11467 0.00001 0.00000 0.00186 0.00186 1.11653 D35 -0.00420 0.00000 0.00000 -0.00877 -0.00877 -0.01296 D36 2.09286 0.00000 0.00000 -0.00967 -0.00967 2.08319 D37 -2.17155 0.00000 0.00000 -0.00971 -0.00971 -2.18126 D38 -2.10178 0.00000 0.00000 -0.00964 -0.00964 -2.11142 D39 -0.00472 0.00000 0.00000 -0.01055 -0.01055 -0.01527 D40 2.01405 0.00000 0.00000 -0.01058 -0.01058 2.00347 D41 2.16308 0.00000 0.00000 -0.00968 -0.00969 2.15339 D42 -2.02305 0.00000 0.00000 -0.01059 -0.01059 -2.03364 D43 -0.00427 0.00000 0.00000 -0.01063 -0.01063 -0.01490 D44 0.55391 0.00000 0.00000 0.00611 0.00611 0.56002 D45 -3.00425 0.00001 0.00000 0.00783 0.00783 -2.99641 D46 -1.21190 -0.00001 0.00000 0.00711 0.00711 -1.20479 D47 -1.55459 0.00000 0.00000 0.00682 0.00682 -1.54778 D48 1.17043 0.00001 0.00000 0.00854 0.00854 1.17897 D49 2.96278 -0.00001 0.00000 0.00781 0.00781 2.97060 D50 2.72881 0.00000 0.00000 0.00670 0.00670 2.73551 D51 -0.82936 0.00001 0.00000 0.00843 0.00843 -0.82093 D52 0.96300 -0.00001 0.00000 0.00770 0.00770 0.97070 D53 -0.99459 -0.00001 0.00000 0.00261 0.00261 -0.99199 D54 3.04171 0.00000 0.00000 0.00240 0.00240 3.04411 D55 1.00335 0.00001 0.00000 0.00226 0.00226 1.00561 D56 1.12873 0.00000 0.00000 0.00190 0.00189 1.13062 D57 -1.11815 0.00000 0.00000 0.00168 0.00167 -1.11647 D58 3.12667 0.00001 0.00000 0.00154 0.00154 3.12821 D59 -3.10889 0.00000 0.00000 0.00267 0.00267 -3.10623 D60 0.92741 0.00000 0.00000 0.00245 0.00245 0.92986 D61 -1.11095 0.00001 0.00000 0.00232 0.00232 -1.10864 D62 2.37620 0.00003 0.00000 -0.00129 -0.00129 2.37491 D63 -1.78268 0.00003 0.00000 -0.00210 -0.00210 -1.78478 D64 0.30204 0.00001 0.00000 -0.00213 -0.00213 0.29991 D65 -2.37895 0.00003 0.00000 0.00475 0.00475 -2.37419 D66 1.78057 0.00003 0.00000 0.00430 0.00429 1.78487 D67 -0.30408 0.00002 0.00000 0.00417 0.00417 -0.29991 D68 -0.00222 0.00000 0.00000 -0.00304 -0.00304 -0.00526 D69 1.77378 -0.00001 0.00000 -0.00640 -0.00641 1.76738 D70 -1.92064 0.00003 0.00000 0.00000 0.00000 -1.92064 D71 -1.77189 -0.00001 0.00000 -0.00639 -0.00639 -1.77828 D72 0.00411 -0.00003 0.00000 -0.00975 -0.00975 -0.00565 D73 2.59287 0.00001 0.00000 -0.00335 -0.00335 2.58952 D74 1.91495 0.00003 0.00000 0.00062 0.00062 1.91557 D75 -2.59224 0.00001 0.00000 -0.00274 -0.00274 -2.59498 D76 -0.00348 0.00005 0.00000 0.00366 0.00366 0.00018 D77 2.16288 -0.00002 0.00000 -0.00150 -0.00151 2.16137 D78 0.19086 -0.00004 0.00000 -0.00471 -0.00471 0.18616 D79 -2.47160 0.00000 0.00000 0.00150 0.00150 -2.47010 D80 -2.16029 -0.00001 0.00000 0.00208 0.00208 -2.15821 D81 -0.18548 -0.00003 0.00000 -0.00082 -0.00083 -0.18630 D82 2.47011 0.00001 0.00000 0.00496 0.00495 2.47506 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.019227 0.001800 NO RMS Displacement 0.003988 0.001200 NO Predicted change in Energy=-9.793960D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.601822 1.301891 0.083231 2 6 0 -1.604316 2.713325 0.082394 3 6 0 -1.930924 3.372806 -1.088447 4 6 0 -2.939405 2.784120 -2.053155 5 6 0 -2.946253 1.226494 -2.043764 6 6 0 -1.930688 0.640033 -1.085297 7 1 0 -1.129740 0.763625 0.901266 8 1 0 -1.135683 3.254320 0.900572 9 1 0 -1.795198 4.451961 -1.141660 10 1 0 -3.935903 3.151446 -1.771797 11 1 0 -3.941695 0.871823 -1.742779 12 1 0 -1.791979 -0.438684 -1.138393 13 1 0 -2.788781 0.826876 -3.054529 14 1 0 -2.763391 3.170333 -3.066238 15 6 0 1.754575 2.000286 -1.286613 16 6 0 -0.110995 2.698358 -2.322081 17 6 0 -0.112710 1.314995 -2.326324 18 1 0 2.056078 1.995691 -0.235424 19 1 0 -0.439533 3.355428 -3.115677 20 1 0 -0.447163 0.663028 -3.121598 21 1 0 2.641492 2.001120 -1.944899 22 8 0 0.953562 0.858012 -1.556002 23 8 0 0.957573 3.146181 -1.548434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411436 0.000000 3 C 2.402046 1.382916 0.000000 4 C 2.924086 2.519533 1.514677 0.000000 5 C 2.517396 2.920960 2.559332 1.557670 0.000000 6 C 1.382630 2.401782 2.732774 2.559564 1.514584 7 H 1.087094 2.167280 3.377673 4.010723 3.491013 8 H 2.167328 1.087064 2.145377 3.492708 4.007413 9 H 3.385364 2.134854 1.088958 2.218497 3.541519 10 H 3.508549 3.011025 2.129767 1.098680 2.181471 11 H 2.999046 3.490806 3.275098 2.181238 1.098766 12 H 2.134976 3.385365 3.814348 3.541164 2.219203 13 H 3.388221 3.847328 3.329138 2.203688 1.098243 14 H 3.841806 3.386177 2.155378 1.098398 2.203952 15 C 3.691832 3.696586 3.937764 4.820315 4.823880 16 C 3.155663 2.830500 2.299756 2.842460 3.206639 17 C 2.832592 3.159452 3.012113 3.197367 2.848971 18 H 3.736727 3.743593 4.303519 5.374069 5.374483 19 H 3.975040 3.463622 2.516786 2.775735 3.459047 20 H 3.465878 3.975964 3.698398 3.442655 2.779329 21 H 4.754781 4.758575 4.849950 5.636597 5.642049 22 O 3.068241 3.559392 3.855264 4.371756 3.947436 23 O 3.551653 3.067611 2.933660 3.946171 4.378402 6 7 8 9 10 6 C 0.000000 7 H 2.145513 0.000000 8 H 3.377900 2.490702 0.000000 9 H 3.814751 4.268513 2.457644 0.000000 10 H 3.286238 4.552088 3.872128 2.582834 0.000000 11 H 2.128416 3.861318 4.531810 4.217367 2.279815 12 H 1.088894 2.458519 4.269236 4.890647 4.229261 13 H 2.156179 4.290074 4.926260 4.217525 2.892217 14 H 3.319629 4.919568 4.288598 2.506785 1.746631 15 C 3.933444 3.825627 3.835358 4.316551 5.825986 16 C 3.012909 3.894997 3.427036 2.702787 3.890761 17 C 2.302339 3.428658 3.901322 3.751633 4.277483 18 H 4.295858 3.599929 3.614135 4.656914 6.292857 19 H 3.703965 4.830079 4.077390 2.633811 3.751297 20 H 2.519503 4.081601 4.833912 4.482563 4.492827 21 H 4.847299 4.884080 4.892266 5.131864 6.679471 22 O 2.930526 3.222922 4.017710 4.543549 5.404931 23 O 3.851925 4.004308 3.223514 3.073804 4.898574 11 12 13 14 15 11 H 0.000000 12 H 2.589207 0.000000 13 H 1.746974 2.503364 0.000000 14 H 2.902256 4.205382 2.343624 0.000000 15 C 5.824861 4.306807 5.014429 4.994807 0.000000 16 C 4.283232 3.750714 3.348054 2.794948 2.244961 17 C 3.898468 2.703056 2.816008 3.319016 2.244410 18 H 6.285577 4.642098 5.725918 5.711442 1.093583 19 H 4.507580 4.487098 3.451997 2.331742 3.161645 20 H 3.762511 2.637309 2.348301 3.413877 3.162765 21 H 6.682403 5.124330 5.665509 5.642448 1.104519 22 O 4.898839 3.064933 4.031338 4.630701 1.420909 23 O 5.404933 4.536455 4.656465 4.018692 1.420154 16 17 18 19 20 16 C 0.000000 17 C 1.383370 0.000000 18 H 3.089350 3.088503 0.000000 19 H 1.081422 2.212072 4.046334 0.000000 20 H 2.212421 1.081379 4.046259 2.692418 0.000000 21 H 2.864366 2.863893 1.806943 3.563368 3.565796 22 O 2.259874 1.392539 2.062470 3.257360 2.109773 23 O 1.393166 2.259173 2.062605 2.109962 3.257941 21 22 23 21 H 0.000000 22 O 2.075341 0.000000 23 O 2.074592 2.288186 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 0.811512 0.703500 1.467525 2 6 0 0.815606 -0.707930 1.466031 3 6 0 1.104428 -1.366595 0.284846 4 6 0 2.080071 -0.776376 -0.712154 5 6 0 2.085425 0.781254 -0.702356 6 6 0 1.101141 1.366174 0.289118 7 1 0 0.365872 1.240911 2.300813 8 1 0 0.374664 -1.249775 2.298906 9 1 0 0.968276 -2.445888 0.235668 10 1 0 3.085678 -1.142643 -0.463755 11 1 0 3.089786 1.136974 -0.434011 12 1 0 0.959521 2.444748 0.241038 13 1 0 1.894451 1.181063 -1.707254 14 1 0 1.871396 -1.162419 -1.719082 15 6 0 -2.587168 0.001696 0.208130 16 6 0 -0.755731 -0.693814 -0.888207 17 6 0 -0.755752 0.689551 -0.891938 18 1 0 -2.854063 0.005549 1.268637 19 1 0 -0.452619 -1.350207 -1.692412 20 1 0 -0.448295 1.342203 -1.697479 21 1 0 -3.495180 0.000071 -0.420736 22 8 0 -1.796733 1.145004 -0.086899 23 8 0 -1.797852 -1.143171 -0.080139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533241 0.9990762 0.9274680 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 649.1455232353 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\endo_TS_03_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000717 0.000005 0.000373 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490584323 A.U. after 9 cycles NFock= 9 Conv=0.44D-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 0.000018435 0.000011522 0.000071608 2 6 -0.000016788 0.000008445 -0.000068131 3 6 -0.000011426 0.000001438 0.000052879 4 6 0.000023233 -0.000009048 -0.000005480 5 6 -0.000023562 0.000004910 0.000001754 6 6 0.000010082 -0.000002804 -0.000058294 7 1 -0.000002714 0.000002992 -0.000002663 8 1 0.000001542 0.000002336 0.000002850 9 1 0.000029011 -0.000006347 -0.000014082 10 1 -0.000004309 -0.000009960 0.000028757 11 1 0.000001783 -0.000006579 -0.000030500 12 1 -0.000032507 -0.000007497 0.000015541 13 1 0.000032472 0.000004766 -0.000005883 14 1 -0.000030595 0.000001303 0.000001201 15 6 0.000006642 -0.000225216 -0.000006035 16 6 0.000313676 0.000009348 -0.000020461 17 6 -0.000282949 -0.000030356 0.000026360 18 1 0.000002351 0.000047008 0.000002223 19 1 -0.000030390 0.000004790 0.000012069 20 1 0.000031999 0.000006753 -0.000010721 21 1 -0.000000957 -0.000046439 0.000000859 22 8 0.000218901 0.000119643 0.000003319 23 8 -0.000253930 0.000118991 0.000002829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313676 RMS 0.000076484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145697 RMS 0.000026049 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03798 -0.00029 0.00187 0.00298 0.00452 Eigenvalues --- 0.01309 0.01410 0.01454 0.01583 0.02214 Eigenvalues --- 0.02277 0.02437 0.02677 0.03132 0.03252 Eigenvalues --- 0.03555 0.04067 0.04312 0.04520 0.04975 Eigenvalues --- 0.05118 0.05372 0.06464 0.06717 0.07446 Eigenvalues --- 0.07459 0.07955 0.08441 0.08759 0.09062 Eigenvalues --- 0.09421 0.09999 0.10610 0.10977 0.11790 Eigenvalues --- 0.11859 0.12626 0.14406 0.18325 0.18721 Eigenvalues --- 0.22995 0.25464 0.25742 0.25847 0.28512 Eigenvalues --- 0.29042 0.29861 0.30363 0.31508 0.31896 Eigenvalues --- 0.32070 0.32744 0.33973 0.35281 0.35293 Eigenvalues --- 0.35966 0.36064 0.37158 0.38910 0.39169 Eigenvalues --- 0.41343 0.41493 0.43646 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D82 1 -0.56601 -0.56475 -0.17318 0.17304 -0.15047 D79 R21 D11 D5 D14 1 0.15032 0.12293 0.11821 -0.11753 0.11390 RFO step: Lambda0=1.867814931D-12 Lambda=-2.93695375D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06260016 RMS(Int)= 0.00228976 Iteration 2 RMS(Cart)= 0.00287990 RMS(Int)= 0.00064787 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00064787 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00000 0.00000 0.00003 0.00054 2.66777 R2 2.61279 0.00005 0.00000 -0.00325 -0.00300 2.60979 R3 2.05431 0.00000 0.00000 0.00043 0.00043 2.05474 R4 2.61333 -0.00004 0.00000 0.00330 0.00353 2.61686 R5 2.05425 0.00000 0.00000 -0.00027 -0.00027 2.05398 R6 2.86233 0.00001 0.00000 0.00129 0.00118 2.86350 R7 2.05783 0.00000 0.00000 -0.00015 -0.00015 2.05768 R8 4.34591 0.00001 0.00000 -0.06855 -0.06861 4.27729 R9 2.94357 -0.00001 0.00000 0.00026 -0.00006 2.94351 R10 2.07621 0.00001 0.00000 -0.00021 -0.00021 2.07600 R11 2.07567 -0.00001 0.00000 -0.00120 -0.00120 2.07447 R12 2.86215 0.00000 0.00000 -0.00132 -0.00145 2.86070 R13 2.07637 -0.00001 0.00000 0.00019 0.00019 2.07655 R14 2.07538 0.00001 0.00000 0.00123 0.00123 2.07661 R15 2.05771 0.00000 0.00000 0.00014 0.00014 2.05785 R16 4.35079 -0.00001 0.00000 0.07212 0.07208 4.42287 R17 2.06657 0.00000 0.00000 0.00061 0.00061 2.06718 R18 2.08724 0.00000 0.00000 -0.00066 -0.00066 2.08658 R19 2.68513 -0.00014 0.00000 0.01042 0.01085 2.69598 R20 2.68370 0.00015 0.00000 -0.00883 -0.00855 2.67516 R21 2.61419 0.00001 0.00000 -0.00048 -0.00111 2.61308 R22 2.04359 0.00000 0.00000 0.00080 0.00080 2.04439 R23 2.63270 -0.00013 0.00000 0.01088 0.01064 2.64334 R24 2.04351 -0.00001 0.00000 -0.00104 -0.00104 2.04247 R25 2.63152 0.00010 0.00000 -0.01305 -0.01310 2.61842 A1 2.06891 -0.00002 0.00000 0.00623 0.00551 2.07443 A2 2.09019 0.00001 0.00000 -0.00117 -0.00079 2.08940 A3 2.09699 0.00001 0.00000 -0.00499 -0.00464 2.09235 A4 2.06894 0.00002 0.00000 -0.00607 -0.00681 2.06213 A5 2.09031 -0.00001 0.00000 0.00134 0.00173 2.09204 A6 2.09638 -0.00001 0.00000 0.00500 0.00535 2.10173 A7 2.10731 0.00000 0.00000 -0.01799 -0.01945 2.08785 A8 2.07661 0.00000 0.00000 -0.00001 0.00008 2.07670 A9 1.69855 0.00000 0.00000 0.02208 0.02241 1.72096 A10 2.02308 0.00000 0.00000 0.00201 0.00254 2.02561 A11 1.64212 0.00001 0.00000 0.02780 0.02751 1.66962 A12 1.73735 -0.00001 0.00000 -0.01206 -0.01178 1.72557 A13 1.96896 0.00001 0.00000 0.00122 -0.00239 1.96658 A14 1.88687 0.00000 0.00000 -0.00935 -0.00834 1.87853 A15 1.92206 0.00000 0.00000 0.00527 0.00650 1.92856 A16 1.90582 -0.00001 0.00000 -0.00060 0.00056 1.90638 A17 1.93678 -0.00001 0.00000 -0.00147 -0.00051 1.93627 A18 1.83795 0.00000 0.00000 0.00486 0.00432 1.84227 A19 1.96933 -0.00001 0.00000 -0.00014 -0.00360 1.96573 A20 1.90542 0.00000 0.00000 0.00037 0.00156 1.90698 A21 1.93658 0.00001 0.00000 0.00132 0.00217 1.93875 A22 1.88508 0.00000 0.00000 0.00900 0.01007 1.89514 A23 1.92344 0.00000 0.00000 -0.00564 -0.00456 1.91889 A24 1.83854 0.00000 0.00000 -0.00492 -0.00544 1.83310 A25 2.10478 0.00000 0.00000 0.01809 0.01659 2.12137 A26 2.07731 0.00000 0.00000 0.00016 0.00027 2.07758 A27 1.69855 -0.00001 0.00000 -0.01972 -0.01935 1.67920 A28 2.02433 0.00000 0.00000 -0.00238 -0.00184 2.02250 A29 1.64570 0.00000 0.00000 -0.02922 -0.02960 1.61610 A30 1.73509 0.00001 0.00000 0.01137 0.01167 1.74676 A31 1.92998 0.00000 0.00000 -0.00123 -0.00125 1.92872 A32 1.91164 0.00003 0.00000 -0.00889 -0.00892 1.90272 A33 1.91275 -0.00003 0.00000 0.00892 0.00893 1.92168 A34 1.91801 -0.00003 0.00000 0.00053 0.00065 1.91866 A35 1.91788 0.00003 0.00000 -0.00145 -0.00135 1.91653 A36 1.87269 0.00000 0.00000 0.00223 0.00202 1.87471 A37 1.86913 -0.00002 0.00000 0.01983 0.01847 1.88760 A38 1.54584 0.00000 0.00000 0.03264 0.03326 1.57910 A39 1.78731 -0.00003 0.00000 -0.01167 -0.01072 1.77659 A40 2.22052 -0.00001 0.00000 -0.01052 -0.01121 2.20932 A41 1.90085 0.00004 0.00000 -0.00369 -0.00406 1.89679 A42 2.03222 -0.00001 0.00000 -0.00996 -0.01001 2.02221 A43 1.86762 0.00002 0.00000 -0.01955 -0.02102 1.84661 A44 1.54624 0.00000 0.00000 -0.03366 -0.03298 1.51327 A45 1.78261 0.00003 0.00000 0.01776 0.01873 1.80134 A46 2.22124 0.00001 0.00000 0.00951 0.00875 2.22999 A47 1.90236 -0.00004 0.00000 0.00611 0.00595 1.90830 A48 2.03285 0.00001 0.00000 0.00553 0.00555 2.03841 A49 1.84701 0.00001 0.00000 0.00091 0.00025 1.84726 A50 1.84779 -0.00002 0.00000 0.00752 0.00642 1.85420 D1 -0.00398 0.00000 0.00000 0.02026 0.02025 0.01626 D2 -2.89590 0.00000 0.00000 0.01834 0.01828 -2.87762 D3 2.89009 0.00000 0.00000 0.01991 0.01996 2.91006 D4 -0.00183 0.00000 0.00000 0.01799 0.01800 0.01617 D5 -0.58141 0.00000 0.00000 0.02535 0.02598 -0.55543 D6 2.98738 0.00000 0.00000 -0.01593 -0.01575 2.97163 D7 1.15373 -0.00001 0.00000 -0.01736 -0.01780 1.13593 D8 2.80869 0.00000 0.00000 0.02514 0.02569 2.83439 D9 0.09430 0.00001 0.00000 -0.01614 -0.01603 0.07827 D10 -1.73935 -0.00001 0.00000 -0.01757 -0.01809 -1.75744 D11 0.58059 -0.00001 0.00000 0.02658 0.02595 0.60654 D12 -2.98699 0.00000 0.00000 -0.01530 -0.01543 -3.00242 D13 -1.15088 -0.00001 0.00000 -0.01606 -0.01559 -1.16647 D14 -2.81156 0.00000 0.00000 0.02796 0.02738 -2.78418 D15 -0.09597 0.00001 0.00000 -0.01392 -0.01400 -0.10996 D16 1.74015 -0.00001 0.00000 -0.01468 -0.01416 1.72599 D17 -0.54102 -0.00001 0.00000 -0.12223 -0.12212 -0.66313 D18 1.56828 -0.00001 0.00000 -0.12861 -0.12857 1.43972 D19 -2.71545 -0.00001 0.00000 -0.12522 -0.12465 -2.84010 D20 3.01416 -0.00001 0.00000 -0.08129 -0.08154 2.93262 D21 -1.15973 -0.00001 0.00000 -0.08767 -0.08799 -1.24772 D22 0.83973 -0.00001 0.00000 -0.08428 -0.08408 0.75565 D23 1.22206 0.00000 0.00000 -0.08236 -0.08301 1.13905 D24 -2.95183 0.00000 0.00000 -0.08874 -0.08946 -3.04129 D25 -0.95237 0.00000 0.00000 -0.08535 -0.08555 -1.03792 D26 1.00099 0.00001 0.00000 -0.06633 -0.06678 0.93421 D27 -3.03569 0.00000 0.00000 -0.06110 -0.06098 -3.09667 D28 -0.99755 -0.00002 0.00000 -0.06467 -0.06448 -1.06203 D29 -1.12349 0.00001 0.00000 -0.05699 -0.05691 -1.18040 D30 1.12301 0.00000 0.00000 -0.05176 -0.05110 1.07190 D31 -3.12204 -0.00001 0.00000 -0.05533 -0.05461 3.10654 D32 3.11507 0.00001 0.00000 -0.06332 -0.06363 3.05144 D33 -0.92161 0.00000 0.00000 -0.05809 -0.05783 -0.97944 D34 1.11653 -0.00002 0.00000 -0.06166 -0.06133 1.05520 D35 -0.01296 0.00001 0.00000 0.15693 0.15679 0.14382 D36 2.08319 0.00001 0.00000 0.16846 0.16825 2.25144 D37 -2.18126 0.00001 0.00000 0.16346 0.16381 -2.01745 D38 -2.11142 0.00001 0.00000 0.16836 0.16846 -1.94297 D39 -0.01527 0.00001 0.00000 0.17989 0.17992 0.16465 D40 2.00347 0.00001 0.00000 0.17489 0.17548 2.17895 D41 2.15339 0.00002 0.00000 0.16366 0.16317 2.31656 D42 -2.03364 0.00002 0.00000 0.17519 0.17464 -1.85900 D43 -0.01490 0.00002 0.00000 0.17019 0.17019 0.15529 D44 0.56002 -0.00001 0.00000 -0.12126 -0.12121 0.43881 D45 -2.99641 -0.00002 0.00000 -0.08078 -0.08041 -3.07683 D46 -1.20479 0.00000 0.00000 -0.08348 -0.08274 -1.28753 D47 -1.54778 -0.00001 0.00000 -0.12779 -0.12780 -1.67558 D48 1.17897 -0.00001 0.00000 -0.08731 -0.08700 1.09197 D49 2.97060 0.00000 0.00000 -0.09001 -0.08933 2.88127 D50 2.73551 -0.00001 0.00000 -0.12396 -0.12447 2.61104 D51 -0.82093 -0.00002 0.00000 -0.08347 -0.08367 -0.90460 D52 0.97070 0.00000 0.00000 -0.08617 -0.08600 0.88470 D53 -0.99199 0.00001 0.00000 -0.06531 -0.06480 -1.05679 D54 3.04411 0.00000 0.00000 -0.05874 -0.05889 2.98521 D55 1.00561 -0.00002 0.00000 -0.05816 -0.05824 0.94737 D56 1.13062 0.00001 0.00000 -0.05587 -0.05596 1.07466 D57 -1.11647 0.00000 0.00000 -0.04930 -0.05005 -1.16652 D58 3.12821 -0.00002 0.00000 -0.04872 -0.04939 3.07882 D59 -3.10623 0.00001 0.00000 -0.06297 -0.06265 3.11431 D60 0.92986 0.00000 0.00000 -0.05640 -0.05674 0.87313 D61 -1.10864 -0.00002 0.00000 -0.05582 -0.05608 -1.16472 D62 2.37491 -0.00003 0.00000 -0.01213 -0.01216 2.36275 D63 -1.78478 -0.00004 0.00000 -0.01905 -0.01899 -1.80377 D64 0.29991 -0.00001 0.00000 -0.01918 -0.01906 0.28085 D65 -2.37419 -0.00004 0.00000 0.05733 0.05731 -2.31689 D66 1.78487 -0.00004 0.00000 0.05404 0.05395 1.83882 D67 -0.29991 -0.00002 0.00000 0.05290 0.05274 -0.24718 D68 -0.00526 0.00000 0.00000 0.07645 0.07637 0.07111 D69 1.76738 0.00002 0.00000 0.01936 0.01873 1.78610 D70 -1.92064 -0.00003 0.00000 0.06261 0.06232 -1.85832 D71 -1.77828 0.00002 0.00000 0.02100 0.02155 -1.75673 D72 -0.00565 0.00004 0.00000 -0.03609 -0.03609 -0.04174 D73 2.58952 -0.00001 0.00000 0.00716 0.00750 2.59702 D74 1.91557 -0.00003 0.00000 0.07082 0.07095 1.98652 D75 -2.59498 -0.00001 0.00000 0.01372 0.01331 -2.58167 D76 0.00018 -0.00005 0.00000 0.05698 0.05690 0.05708 D77 2.16137 0.00001 0.00000 -0.05085 -0.05189 2.10948 D78 0.18616 0.00003 0.00000 -0.06629 -0.06611 0.12005 D79 -2.47010 -0.00001 0.00000 -0.02205 -0.02196 -2.49206 D80 -2.15821 0.00001 0.00000 -0.01060 -0.00966 -2.16787 D81 -0.18630 0.00003 0.00000 -0.02199 -0.02225 -0.20855 D82 2.47506 -0.00001 0.00000 0.01739 0.01707 2.49214 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.287408 0.001800 NO RMS Displacement 0.062642 0.001200 NO Predicted change in Energy=-9.627627D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.628774 1.290136 0.085508 2 6 0 -1.569011 2.700572 0.078076 3 6 0 -1.882036 3.361579 -1.097811 4 6 0 -2.954556 2.800842 -2.009629 5 6 0 -2.928787 1.245060 -2.081150 6 6 0 -1.975575 0.631590 -1.077818 7 1 0 -1.187225 0.736330 0.910497 8 1 0 -1.069414 3.225406 0.888230 9 1 0 -1.715169 4.435808 -1.159773 10 1 0 -3.927758 3.129011 -1.619707 11 1 0 -3.938350 0.856520 -1.887958 12 1 0 -1.868609 -0.451114 -1.124269 13 1 0 -2.679717 0.900011 -3.094301 14 1 0 -2.875508 3.241038 -3.012155 15 6 0 1.749186 2.049742 -1.283499 16 6 0 -0.133465 2.663797 -2.354310 17 6 0 -0.093710 1.282365 -2.307833 18 1 0 2.021781 2.099521 -0.225275 19 1 0 -0.474041 3.271568 -3.181964 20 1 0 -0.424227 0.584772 -3.064343 21 1 0 2.654359 2.020715 -1.915175 22 8 0 0.962814 0.880458 -1.506500 23 8 0 0.954893 3.167741 -1.634485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411721 0.000000 3 C 2.399013 1.384783 0.000000 4 C 2.903366 2.507648 1.515301 0.000000 5 C 2.527147 2.937646 2.557791 1.557638 0.000000 6 C 1.381044 2.404594 2.731664 2.555842 1.513815 7 H 1.087324 2.167241 3.377572 3.989086 3.498828 8 H 2.168528 1.086921 2.150176 3.483045 4.024457 9 H 3.384293 2.136510 1.088877 2.220687 3.535912 10 H 3.402139 2.937637 2.124015 1.098570 2.181775 11 H 3.068670 3.588814 3.335877 2.182439 1.098865 12 H 2.133784 3.386520 3.812808 3.540955 2.217342 13 H 3.371626 3.813091 3.268269 2.205722 1.098895 14 H 3.867283 3.398317 2.160145 1.097761 2.203074 15 C 3.723143 3.645257 3.865381 4.818361 4.813231 16 C 3.174209 2.824649 2.263447 2.845372 3.146626 17 C 2.843336 3.143308 2.997564 3.252559 2.844370 18 H 3.752098 3.653364 4.194508 5.332889 5.355605 19 H 3.991973 3.486094 2.516793 2.783686 3.368131 20 H 3.445291 3.957516 3.701771 3.525046 2.770464 21 H 4.783483 4.719334 4.800509 5.663696 5.639212 22 O 3.068983 3.497690 3.796862 4.391674 3.950661 23 O 3.627549 3.085645 2.893745 3.944508 4.356511 6 7 8 9 10 6 C 0.000000 7 H 2.141463 0.000000 8 H 3.378514 2.491962 0.000000 9 H 3.814001 4.272105 2.465033 0.000000 10 H 3.215863 4.431407 3.803837 2.610519 0.000000 11 H 2.135277 3.926128 4.642158 4.275990 2.288293 12 H 1.088966 2.452464 4.266810 4.889459 4.159669 13 H 2.152688 4.277000 4.884782 4.144227 2.949657 14 H 3.370572 4.950864 4.298281 2.491020 1.748912 15 C 3.990902 3.893736 3.747413 4.208369 5.788398 16 C 3.025337 3.935035 3.421326 2.658708 3.892650 17 C 2.340483 3.442612 3.865517 3.727113 4.310864 18 H 4.342868 3.666877 3.473183 4.505143 6.196879 19 H 3.694796 4.866651 4.113767 2.642936 3.793301 20 H 2.520942 4.050245 4.797087 4.486022 4.564521 21 H 4.905825 4.938809 4.814234 5.049364 6.681309 22 O 2.979905 3.238104 3.919626 4.464563 5.383911 23 O 3.915301 4.120360 3.235002 2.993756 4.882827 11 12 13 14 15 11 H 0.000000 12 H 2.564558 0.000000 13 H 1.743936 2.522788 0.000000 14 H 2.842425 4.267311 2.350636 0.000000 15 C 5.842706 4.400918 4.920982 5.078900 0.000000 16 C 4.238028 3.771789 3.184639 2.878326 2.251238 17 C 3.890874 2.748826 2.729865 3.474315 2.243744 18 H 6.311318 4.738045 5.636863 5.749191 1.093904 19 H 4.416825 4.476303 3.239904 2.407656 3.168558 20 H 3.715749 2.631195 2.277610 3.614865 3.168795 21 H 6.694767 5.214663 5.576619 5.768187 1.104172 22 O 4.916045 3.152165 3.973604 4.751005 1.426651 23 O 5.417548 4.618290 4.525932 4.071279 1.415632 16 17 18 19 20 16 C 0.000000 17 C 1.382785 0.000000 18 H 3.081604 3.078975 0.000000 19 H 1.081845 2.205829 4.042874 0.000000 20 H 2.216085 1.080826 4.041995 2.689830 0.000000 21 H 2.894539 2.872494 1.806136 3.599482 3.586113 22 O 2.258519 1.385606 2.061326 3.254095 2.106700 23 O 1.398797 2.260002 2.065240 2.108868 3.258557 21 22 23 21 H 0.000000 22 O 2.080511 0.000000 23 O 2.069454 2.290875 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 0.854136 0.782246 1.430521 2 6 0 0.775752 -0.625617 1.499335 3 6 0 1.037810 -1.351541 0.349559 4 6 0 2.084207 -0.855083 -0.627539 5 6 0 2.076190 0.695076 -0.779786 6 6 0 1.167609 1.374089 0.222739 7 1 0 0.449681 1.384772 2.240244 8 1 0 0.298688 -1.100055 2.352984 9 1 0 0.854831 -2.424933 0.350038 10 1 0 3.066387 -1.176971 -0.255292 11 1 0 3.097008 1.078061 -0.642823 12 1 0 1.073181 2.454380 0.123226 13 1 0 1.795515 0.990581 -1.800309 14 1 0 1.963567 -1.345651 -1.602150 15 6 0 -2.580311 0.002813 0.222691 16 6 0 -0.745391 -0.694146 -0.879756 17 6 0 -0.765433 0.688270 -0.904586 18 1 0 -2.815455 0.012266 1.290981 19 1 0 -0.442635 -1.349192 -1.685760 20 1 0 -0.453151 1.340527 -1.707847 21 1 0 -3.507072 0.012397 -0.377490 22 8 0 -1.787245 1.147052 -0.088912 23 8 0 -1.813751 -1.143656 -0.096697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9520320 0.9991575 0.9281517 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 649.1705244294 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\endo_TS_03_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999712 0.023046 -0.000334 0.006709 Ang= 2.75 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=164757679. 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) = -500.490363473 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 0.000190270 0.000341234 0.000754373 2 6 0.000039551 -0.000185814 -0.000682750 3 6 -0.000067201 0.000260528 0.000593957 4 6 0.000209119 -0.000621982 -0.000227258 5 6 -0.000350308 0.000478091 -0.000152658 6 6 0.000059167 -0.000433328 -0.000573722 7 1 -0.000002559 0.000038799 -0.000034366 8 1 0.000035952 0.000003300 0.000026584 9 1 0.000074949 -0.000012921 0.000021405 10 1 -0.000175569 -0.000116147 -0.000056924 11 1 -0.000002623 0.000275357 0.000277380 12 1 -0.000075073 -0.000038761 0.000112835 13 1 -0.000135108 0.000013618 -0.000147551 14 1 0.000165468 -0.000240272 -0.000050888 15 6 0.000211183 -0.002602686 0.000166939 16 6 0.002619074 0.000597247 -0.000152844 17 6 -0.002599206 -0.000630662 -0.000288206 18 1 0.000048407 0.000470741 -0.000027228 19 1 -0.000098785 0.000104807 0.000098856 20 1 0.000068964 0.000017007 0.000034033 21 1 0.000023767 -0.000547786 0.000007117 22 8 0.002443457 0.001573145 0.000097858 23 8 -0.002682896 0.001256485 0.000203057 ------------------------------------------------------------------- Cartesian Forces: Max 0.002682896 RMS 0.000785217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001774869 RMS 0.000292942 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03797 0.00066 0.00188 0.00298 0.00455 Eigenvalues --- 0.01309 0.01410 0.01454 0.01583 0.02213 Eigenvalues --- 0.02279 0.02439 0.02676 0.03131 0.03264 Eigenvalues --- 0.03552 0.04065 0.04312 0.04517 0.04973 Eigenvalues --- 0.05115 0.05369 0.06459 0.06716 0.07445 Eigenvalues --- 0.07459 0.07956 0.08440 0.08757 0.09050 Eigenvalues --- 0.09464 0.10006 0.10610 0.10984 0.11788 Eigenvalues --- 0.11858 0.12633 0.14395 0.18275 0.18713 Eigenvalues --- 0.23065 0.25453 0.25796 0.25812 0.28486 Eigenvalues --- 0.29189 0.29860 0.30361 0.31505 0.31894 Eigenvalues --- 0.32092 0.32744 0.33972 0.35281 0.35293 Eigenvalues --- 0.35965 0.36064 0.37197 0.38910 0.39172 Eigenvalues --- 0.41329 0.41501 0.43638 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D79 1 -0.56745 -0.56324 0.17357 -0.17237 0.15128 D82 R21 D5 D11 D8 1 -0.14933 0.12292 -0.11866 0.11699 -0.11477 RFO step: Lambda0=2.943501083D-08 Lambda=-3.54072786D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03779424 RMS(Int)= 0.00082841 Iteration 2 RMS(Cart)= 0.00105074 RMS(Int)= 0.00024665 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00024665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66777 -0.00020 0.00000 -0.00093 -0.00070 2.66706 R2 2.60979 0.00057 0.00000 0.00285 0.00298 2.61278 R3 2.05474 -0.00005 0.00000 -0.00040 -0.00040 2.05434 R4 2.61686 -0.00037 0.00000 -0.00321 -0.00312 2.61374 R5 2.05398 0.00004 0.00000 0.00027 0.00027 2.05425 R6 2.86350 0.00036 0.00000 -0.00067 -0.00073 2.86277 R7 2.05768 0.00000 0.00000 -0.00001 -0.00001 2.05767 R8 4.27729 -0.00009 0.00000 0.05254 0.05252 4.32981 R9 2.94351 -0.00057 0.00000 -0.00058 -0.00075 2.94276 R10 2.07600 0.00010 0.00000 0.00037 0.00037 2.07637 R11 2.07447 -0.00004 0.00000 0.00060 0.00060 2.07506 R12 2.86070 0.00028 0.00000 0.00165 0.00158 2.86228 R13 2.07655 -0.00005 0.00000 -0.00030 -0.00030 2.07625 R14 2.07661 0.00010 0.00000 -0.00058 -0.00058 2.07603 R15 2.05785 0.00003 0.00000 0.00001 0.00001 2.05786 R16 4.42287 0.00003 0.00000 -0.05539 -0.05540 4.36747 R17 2.06718 0.00001 0.00000 -0.00048 -0.00048 2.06670 R18 2.08658 0.00003 0.00000 0.00054 0.00054 2.08712 R19 2.69598 -0.00155 0.00000 -0.01223 -0.01206 2.68392 R20 2.67516 0.00177 0.00000 0.01003 0.01010 2.68526 R21 2.61308 0.00040 0.00000 0.00169 0.00148 2.61456 R22 2.04439 0.00002 0.00000 -0.00060 -0.00060 2.04379 R23 2.64334 -0.00108 0.00000 -0.00992 -0.01003 2.63331 R24 2.04247 -0.00006 0.00000 0.00072 0.00072 2.04319 R25 2.61842 0.00120 0.00000 0.01220 0.01221 2.63063 A1 2.07443 -0.00013 0.00000 -0.00369 -0.00393 2.07050 A2 2.08940 0.00005 0.00000 0.00062 0.00074 2.09014 A3 2.09235 0.00009 0.00000 0.00277 0.00288 2.09523 A4 2.06213 0.00022 0.00000 0.00568 0.00540 2.06753 A5 2.09204 -0.00010 0.00000 -0.00182 -0.00168 2.09036 A6 2.10173 -0.00011 0.00000 -0.00374 -0.00361 2.09812 A7 2.08785 -0.00010 0.00000 0.01258 0.01200 2.09985 A8 2.07670 -0.00001 0.00000 0.00023 0.00027 2.07696 A9 1.72096 0.00001 0.00000 -0.01688 -0.01680 1.70416 A10 2.02561 0.00014 0.00000 -0.00055 -0.00043 2.02518 A11 1.66962 0.00004 0.00000 -0.01603 -0.01606 1.65356 A12 1.72557 -0.00012 0.00000 0.00627 0.00639 1.73196 A13 1.96658 0.00023 0.00000 0.00395 0.00272 1.96929 A14 1.87853 0.00000 0.00000 0.00398 0.00432 1.88285 A15 1.92856 0.00003 0.00000 -0.00368 -0.00325 1.92531 A16 1.90638 -0.00022 0.00000 -0.00205 -0.00163 1.90475 A17 1.93627 -0.00016 0.00000 -0.00046 -0.00016 1.93612 A18 1.84227 0.00010 0.00000 -0.00199 -0.00218 1.84009 A19 1.96573 -0.00006 0.00000 0.00423 0.00303 1.96876 A20 1.90698 -0.00011 0.00000 -0.00190 -0.00148 1.90551 A21 1.93875 -0.00004 0.00000 -0.00201 -0.00172 1.93703 A22 1.89514 0.00007 0.00000 -0.00634 -0.00596 1.88919 A23 1.91889 0.00008 0.00000 0.00168 0.00205 1.92094 A24 1.83310 0.00006 0.00000 0.00413 0.00394 1.83704 A25 2.12137 -0.00008 0.00000 -0.00941 -0.00995 2.11142 A26 2.07758 -0.00003 0.00000 -0.00068 -0.00066 2.07692 A27 1.67920 -0.00015 0.00000 0.01295 0.01305 1.69225 A28 2.02250 0.00010 0.00000 0.00030 0.00043 2.02292 A29 1.61610 0.00005 0.00000 0.01846 0.01833 1.63443 A30 1.74676 0.00014 0.00000 -0.00580 -0.00567 1.74109 A31 1.92872 -0.00002 0.00000 0.00101 0.00099 1.92971 A32 1.90272 0.00034 0.00000 0.00954 0.00956 1.91229 A33 1.92168 -0.00033 0.00000 -0.00939 -0.00934 1.91234 A34 1.91866 -0.00036 0.00000 -0.00120 -0.00115 1.91752 A35 1.91653 0.00044 0.00000 0.00161 0.00165 1.91818 A36 1.87471 -0.00007 0.00000 -0.00159 -0.00177 1.87294 A37 1.88760 -0.00020 0.00000 -0.01460 -0.01510 1.87250 A38 1.57910 0.00000 0.00000 -0.02460 -0.02432 1.55478 A39 1.77659 -0.00028 0.00000 0.00135 0.00175 1.77834 A40 2.20932 -0.00004 0.00000 0.00910 0.00870 2.21802 A41 1.89679 0.00038 0.00000 0.00561 0.00527 1.90206 A42 2.02221 -0.00008 0.00000 0.00876 0.00860 2.03081 A43 1.84661 0.00014 0.00000 0.01800 0.01742 1.86402 A44 1.51327 -0.00002 0.00000 0.02346 0.02372 1.53698 A45 1.80134 0.00032 0.00000 -0.00936 -0.00892 1.79242 A46 2.22999 0.00014 0.00000 -0.00514 -0.00559 2.22440 A47 1.90830 -0.00051 0.00000 -0.00686 -0.00703 1.90127 A48 2.03841 0.00021 0.00000 -0.00503 -0.00510 2.03330 A49 1.84726 0.00034 0.00000 0.00189 0.00158 1.84884 A50 1.85420 -0.00013 0.00000 -0.00561 -0.00619 1.84802 D1 0.01626 -0.00003 0.00000 -0.00868 -0.00868 0.00759 D2 -2.87762 -0.00009 0.00000 -0.00866 -0.00868 -2.88630 D3 2.91006 0.00001 0.00000 -0.00967 -0.00965 2.90041 D4 0.01617 -0.00006 0.00000 -0.00965 -0.00965 0.00652 D5 -0.55543 0.00004 0.00000 -0.01766 -0.01744 -0.57287 D6 2.97163 0.00005 0.00000 0.01156 0.01161 2.98324 D7 1.13593 -0.00002 0.00000 0.01072 0.01054 1.14646 D8 2.83439 0.00001 0.00000 -0.01635 -0.01615 2.81824 D9 0.07827 0.00003 0.00000 0.01287 0.01291 0.09117 D10 -1.75744 -0.00004 0.00000 0.01203 0.01183 -1.74561 D11 0.60654 -0.00014 0.00000 -0.01798 -0.01820 0.58834 D12 -3.00242 -0.00003 0.00000 0.01076 0.01071 -2.99172 D13 -1.16647 -0.00017 0.00000 0.00788 0.00805 -1.15842 D14 -2.78418 -0.00008 0.00000 -0.01770 -0.01790 -2.80209 D15 -0.10996 0.00003 0.00000 0.01104 0.01100 -0.09896 D16 1.72599 -0.00010 0.00000 0.00815 0.00834 1.73433 D17 -0.66313 0.00012 0.00000 0.07345 0.07346 -0.58967 D18 1.43972 0.00000 0.00000 0.07601 0.07603 1.51575 D19 -2.84010 0.00013 0.00000 0.07394 0.07415 -2.76595 D20 2.93262 0.00005 0.00000 0.04546 0.04533 2.97795 D21 -1.24772 -0.00008 0.00000 0.04801 0.04790 -1.19982 D22 0.75565 0.00006 0.00000 0.04595 0.04601 0.80166 D23 1.13905 0.00013 0.00000 0.04686 0.04656 1.18561 D24 -3.04129 0.00000 0.00000 0.04942 0.04913 -2.99216 D25 -1.03792 0.00014 0.00000 0.04735 0.04724 -0.99067 D26 0.93421 0.00015 0.00000 0.04291 0.04261 0.97682 D27 -3.09667 0.00005 0.00000 0.03823 0.03828 -3.05840 D28 -1.06203 -0.00007 0.00000 0.04154 0.04163 -1.02041 D29 -1.18040 0.00024 0.00000 0.03722 0.03709 -1.14331 D30 1.07190 0.00014 0.00000 0.03253 0.03276 1.10466 D31 3.10654 0.00003 0.00000 0.03585 0.03610 -3.14054 D32 3.05144 0.00011 0.00000 0.04022 0.03999 3.09144 D33 -0.97944 0.00001 0.00000 0.03554 0.03566 -0.94378 D34 1.05520 -0.00010 0.00000 0.03886 0.03900 1.09421 D35 0.14382 -0.00010 0.00000 -0.09259 -0.09264 0.05119 D36 2.25144 -0.00012 0.00000 -0.09915 -0.09922 2.15222 D37 -2.01745 -0.00013 0.00000 -0.09642 -0.09629 -2.11373 D38 -1.94297 -0.00009 0.00000 -0.09873 -0.09871 -2.04167 D39 0.16465 -0.00012 0.00000 -0.10529 -0.10529 0.05936 D40 2.17895 -0.00013 0.00000 -0.10256 -0.10236 2.07659 D41 2.31656 0.00000 0.00000 -0.09483 -0.09501 2.22156 D42 -1.85900 -0.00002 0.00000 -0.10139 -0.10159 -1.96059 D43 0.15529 -0.00003 0.00000 -0.09866 -0.09866 0.05664 D44 0.43881 -0.00001 0.00000 0.07195 0.07195 0.51076 D45 -3.07683 -0.00005 0.00000 0.04348 0.04361 -3.03321 D46 -1.28753 0.00015 0.00000 0.04638 0.04666 -1.24087 D47 -1.67558 0.00012 0.00000 0.07599 0.07597 -1.59961 D48 1.09197 0.00008 0.00000 0.04752 0.04764 1.13961 D49 2.88127 0.00028 0.00000 0.05042 0.05068 2.93195 D50 2.61104 -0.00003 0.00000 0.07368 0.07348 2.68451 D51 -0.90460 -0.00007 0.00000 0.04520 0.04514 -0.85946 D52 0.88470 0.00012 0.00000 0.04810 0.04818 0.93288 D53 -1.05679 0.00014 0.00000 0.04040 0.04069 -1.01610 D54 2.98521 -0.00002 0.00000 0.03567 0.03555 3.02076 D55 0.94737 -0.00024 0.00000 0.03586 0.03581 0.98318 D56 1.07466 0.00005 0.00000 0.03534 0.03548 1.11015 D57 -1.16652 -0.00011 0.00000 0.03062 0.03034 -1.13618 D58 3.07882 -0.00033 0.00000 0.03081 0.03060 3.10942 D59 3.11431 0.00018 0.00000 0.03893 0.03917 -3.12970 D60 0.87313 0.00002 0.00000 0.03421 0.03403 0.90715 D61 -1.16472 -0.00020 0.00000 0.03440 0.03429 -1.13043 D62 2.36275 -0.00033 0.00000 0.00871 0.00866 2.37141 D63 -1.80377 -0.00037 0.00000 0.01524 0.01526 -1.78851 D64 0.28085 -0.00009 0.00000 0.01555 0.01556 0.29641 D65 -2.31689 -0.00041 0.00000 -0.04763 -0.04762 -2.36451 D66 1.83882 -0.00046 0.00000 -0.04382 -0.04386 1.79495 D67 -0.24718 -0.00023 0.00000 -0.04233 -0.04236 -0.28954 D68 0.07111 -0.00008 0.00000 -0.04813 -0.04816 0.02295 D69 1.78610 0.00006 0.00000 -0.00423 -0.00448 1.78162 D70 -1.85832 -0.00028 0.00000 -0.04309 -0.04317 -1.90150 D71 -1.75673 0.00012 0.00000 -0.00719 -0.00697 -1.76371 D72 -0.04174 0.00026 0.00000 0.03671 0.03670 -0.00504 D73 2.59702 -0.00009 0.00000 -0.00216 -0.00199 2.59503 D74 1.98652 -0.00032 0.00000 -0.05090 -0.05090 1.93562 D75 -2.58167 -0.00018 0.00000 -0.00700 -0.00722 -2.58890 D76 0.05708 -0.00053 0.00000 -0.04586 -0.04591 0.01117 D77 2.10948 0.00012 0.00000 0.03931 0.03890 2.14837 D78 0.12005 0.00034 0.00000 0.05294 0.05304 0.17309 D79 -2.49206 -0.00005 0.00000 0.01422 0.01421 -2.47784 D80 -2.16787 0.00017 0.00000 0.00466 0.00500 -2.16287 D81 -0.20855 0.00027 0.00000 0.01786 0.01769 -0.19086 D82 2.49214 -0.00003 0.00000 -0.01616 -0.01630 2.47583 Item Value Threshold Converged? Maximum Force 0.001775 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.166956 0.001800 NO RMS Displacement 0.037727 0.001200 NO Predicted change in Energy=-2.136211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612171 1.298875 0.084243 2 6 0 -1.590660 2.710053 0.079736 3 6 0 -1.914261 3.370468 -1.091669 4 6 0 -2.947848 2.791088 -2.035585 5 6 0 -2.938162 1.234072 -2.060286 6 6 0 -1.946391 0.637661 -1.083120 7 1 0 -1.152186 0.754874 0.905394 8 1 0 -1.108976 3.245104 0.894234 9 1 0 -1.765298 4.447583 -1.148898 10 1 0 -3.936944 3.139948 -1.708056 11 1 0 -3.939814 0.862791 -1.803391 12 1 0 -1.821507 -0.443018 -1.132028 13 1 0 -2.741550 0.857903 -3.073565 14 1 0 -2.813462 3.200291 -3.045667 15 6 0 1.753420 2.016014 -1.285030 16 6 0 -0.116328 2.684060 -2.335073 17 6 0 -0.107839 1.300642 -2.316679 18 1 0 2.048963 2.035688 -0.232255 19 1 0 -0.451266 3.323495 -3.140455 20 1 0 -0.437028 0.630721 -3.098888 21 1 0 2.644186 2.005351 -1.937909 22 8 0 0.958428 0.865826 -1.534459 23 8 0 0.953792 3.153980 -1.576239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411350 0.000000 3 C 2.401151 1.383132 0.000000 4 C 2.916231 2.514579 1.514912 0.000000 5 C 2.522193 2.928136 2.559449 1.557243 0.000000 6 C 1.382622 2.402829 2.733008 2.558780 1.514651 7 H 1.087112 2.167186 3.377921 4.002490 3.494939 8 H 2.167279 1.087063 2.146628 3.488756 4.014892 9 H 3.385033 2.135193 1.088873 2.220048 3.540183 10 H 3.465033 2.980949 2.127044 1.098767 2.180366 11 H 3.028408 3.532289 3.301189 2.180881 1.098705 12 H 2.134790 3.385783 3.814827 3.541822 2.218380 13 H 3.382560 3.833839 3.305344 2.203898 1.098587 14 H 3.854195 3.391714 2.157691 1.098076 2.202849 15 C 3.703566 3.677928 3.914566 4.823484 4.819066 16 C 3.163760 2.829423 2.291238 2.849324 3.184449 17 C 2.833275 3.150874 3.007988 3.219642 2.842692 18 H 3.747929 3.714696 4.269354 5.365701 5.371750 19 H 3.980637 3.470470 2.517953 2.781567 3.423026 20 H 3.458282 3.969653 3.703695 3.478795 2.774598 21 H 4.764954 4.743566 4.833126 5.647811 5.636706 22 O 3.068503 3.536192 3.836879 4.383691 3.949115 23 O 3.575302 3.068153 2.916746 3.945311 4.366652 6 7 8 9 10 6 C 0.000000 7 H 2.144455 0.000000 8 H 3.377862 2.490630 0.000000 9 H 3.814790 4.269909 2.459899 0.000000 10 H 3.257957 4.502619 3.844525 2.595884 0.000000 11 H 2.131481 3.888448 4.578890 4.243538 2.279153 12 H 1.088970 2.456425 4.267984 4.890953 4.200539 13 H 2.154683 4.285885 4.909935 4.188462 2.915700 14 H 3.342225 4.934651 4.293029 2.500424 1.747872 15 C 3.953381 3.851101 3.801732 4.279304 5.815705 16 C 3.017327 3.910932 3.424696 2.690005 3.898472 17 C 2.311165 3.430784 3.884993 3.743544 4.291330 18 H 4.317558 3.630714 3.564301 4.605004 6.263263 19 H 3.698882 4.843346 4.088697 2.637528 3.772984 20 H 2.518242 4.069538 4.819910 4.487226 4.525488 21 H 4.865659 4.905151 4.862535 5.102018 6.682171 22 O 2.948514 3.227984 3.979155 4.516229 5.400595 23 O 3.871187 4.043434 3.219713 3.041296 4.892532 11 12 13 14 15 11 H 0.000000 12 H 2.577419 0.000000 13 H 1.746197 2.511661 0.000000 14 H 2.876773 4.233165 2.343657 0.000000 15 C 5.831941 4.341699 4.974419 5.035749 0.000000 16 C 4.268343 3.759464 3.282074 2.836541 2.246071 17 C 3.890914 2.716690 2.775848 3.385334 2.245071 18 H 6.301556 4.683387 5.692912 5.737139 1.093649 19 H 4.473564 4.483075 3.365861 2.367305 3.164294 20 H 3.741882 2.634053 2.315831 3.500422 3.163413 21 H 6.683756 5.156197 5.622500 5.695694 1.104458 22 O 4.905620 3.098880 4.007337 4.686217 1.420268 23 O 5.408191 4.564866 4.601034 4.043954 1.420977 16 17 18 19 20 16 C 0.000000 17 C 1.383566 0.000000 18 H 3.087186 3.088189 0.000000 19 H 1.081527 2.210992 4.045643 0.000000 20 H 2.214151 1.081208 4.046192 2.693132 0.000000 21 H 2.870336 2.865959 1.806783 3.572877 3.568104 22 O 2.258774 1.392069 2.062421 3.256777 2.109505 23 O 1.393489 2.260569 2.063073 2.109430 3.258785 21 22 23 21 H 0.000000 22 O 2.074384 0.000000 23 O 2.075472 2.288541 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 0.825056 0.727329 1.457469 2 6 0 0.799618 -0.683677 1.475473 3 6 0 1.082717 -1.363026 0.304408 4 6 0 2.086231 -0.801510 -0.681805 5 6 0 2.079920 0.754967 -0.730226 6 6 0 1.122451 1.369472 0.269677 7 1 0 0.393807 1.285338 2.284791 8 1 0 0.343564 -1.204619 2.313530 9 1 0 0.929058 -2.440413 0.268753 10 1 0 3.084630 -1.148456 -0.381610 11 1 0 3.090478 1.126948 -0.512155 12 1 0 0.998928 2.449667 0.208210 13 1 0 1.851079 1.116161 -1.742186 14 1 0 1.917577 -1.225740 -1.680483 15 6 0 -2.585690 0.000003 0.210789 16 6 0 -0.753313 -0.690052 -0.889691 17 6 0 -0.757476 0.693506 -0.892402 18 1 0 -2.846478 -0.002563 1.272886 19 1 0 -0.446781 -1.342842 -1.695671 20 1 0 -0.452409 1.350285 -1.695263 21 1 0 -3.497428 0.003485 -0.412549 22 8 0 -1.796250 1.143682 -0.082373 23 8 0 -1.799139 -1.144848 -0.088928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531844 0.9992028 0.9276215 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 649.1504933473 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\endo_TS_03_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 -0.016474 0.000445 -0.004864 Ang= -1.97 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=164757679. 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) = -500.490566885 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 -0.000089248 -0.000096520 -0.000022362 2 6 0.000034629 0.000062703 -0.000017910 3 6 -0.000095507 -0.000053449 0.000054629 4 6 -0.000003105 0.000090549 0.000084593 5 6 0.000046048 -0.000142005 -0.000004017 6 6 0.000079961 0.000121535 -0.000018901 7 1 0.000007932 -0.000001589 -0.000003104 8 1 -0.000008300 0.000004157 0.000000175 9 1 -0.000026482 0.000001103 -0.000021073 10 1 0.000002887 0.000075931 -0.000102431 11 1 0.000023696 -0.000015593 0.000054974 12 1 0.000019516 0.000008422 -0.000005178 13 1 -0.000083855 -0.000053747 0.000013482 14 1 0.000081233 0.000000717 0.000013712 15 6 -0.000040795 0.000437630 -0.000122637 16 6 -0.000064689 -0.000141569 -0.000071162 17 6 0.000206026 0.000187159 0.000125221 18 1 -0.000003078 -0.000046116 -0.000001524 19 1 -0.000010392 0.000014419 0.000010501 20 1 0.000019937 0.000054583 -0.000047775 21 1 0.000009905 0.000070384 -0.000000567 22 8 -0.000332942 -0.000301547 0.000009439 23 8 0.000226621 -0.000277157 0.000071913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437630 RMS 0.000108702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317580 RMS 0.000046174 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03799 0.00058 0.00210 0.00297 0.00458 Eigenvalues --- 0.01310 0.01410 0.01454 0.01583 0.02214 Eigenvalues --- 0.02282 0.02440 0.02678 0.03132 0.03270 Eigenvalues --- 0.03556 0.04067 0.04312 0.04521 0.04975 Eigenvalues --- 0.05119 0.05374 0.06465 0.06718 0.07447 Eigenvalues --- 0.07459 0.07956 0.08441 0.08759 0.09062 Eigenvalues --- 0.09473 0.10005 0.10611 0.10987 0.11790 Eigenvalues --- 0.11859 0.12635 0.14407 0.18321 0.18727 Eigenvalues --- 0.23021 0.25465 0.25767 0.25841 0.28513 Eigenvalues --- 0.29106 0.29861 0.30363 0.31508 0.31896 Eigenvalues --- 0.32079 0.32745 0.33975 0.35281 0.35293 Eigenvalues --- 0.35966 0.36064 0.37182 0.38910 0.39172 Eigenvalues --- 0.41344 0.41496 0.43646 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D79 1 -0.56699 -0.56372 0.17324 -0.17294 0.15117 D82 R21 D11 D5 D8 1 -0.15039 0.12293 0.11787 -0.11780 -0.11385 RFO step: Lambda0=3.970741476D-08 Lambda=-4.67311009D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02199547 RMS(Int)= 0.00028851 Iteration 2 RMS(Cart)= 0.00036185 RMS(Int)= 0.00007837 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66706 0.00005 0.00000 0.00025 0.00030 2.66737 R2 2.61278 -0.00006 0.00000 0.00020 0.00023 2.61301 R3 2.05434 0.00000 0.00000 -0.00010 -0.00010 2.05425 R4 2.61374 -0.00002 0.00000 -0.00088 -0.00085 2.61289 R5 2.05425 0.00000 0.00000 0.00002 0.00002 2.05427 R6 2.86277 -0.00008 0.00000 -0.00076 -0.00077 2.86200 R7 2.05767 0.00000 0.00000 0.00012 0.00012 2.05779 R8 4.32981 0.00003 0.00000 0.02033 0.02032 4.35013 R9 2.94276 0.00011 0.00000 0.00136 0.00134 2.94410 R10 2.07637 -0.00001 0.00000 -0.00012 -0.00012 2.07625 R11 2.07506 0.00000 0.00000 0.00050 0.00050 2.07557 R12 2.86228 -0.00007 0.00000 -0.00028 -0.00029 2.86199 R13 2.07625 0.00000 0.00000 0.00003 0.00003 2.07628 R14 2.07603 -0.00001 0.00000 -0.00058 -0.00058 2.07545 R15 2.05786 -0.00001 0.00000 -0.00008 -0.00008 2.05778 R16 4.36747 0.00000 0.00000 -0.02238 -0.02238 4.34509 R17 2.06670 0.00000 0.00000 -0.00028 -0.00028 2.06641 R18 2.08712 0.00001 0.00000 0.00026 0.00026 2.08739 R19 2.68392 0.00024 0.00000 0.00269 0.00273 2.68664 R20 2.68526 -0.00032 0.00000 -0.00345 -0.00342 2.68184 R21 2.61456 -0.00013 0.00000 -0.00064 -0.00072 2.61384 R22 2.04379 0.00000 0.00000 -0.00026 -0.00026 2.04353 R23 2.63331 0.00003 0.00000 -0.00065 -0.00067 2.63264 R24 2.04319 0.00000 0.00000 0.00051 0.00051 2.04370 R25 2.63063 -0.00014 0.00000 0.00100 0.00099 2.63162 A1 2.07050 -0.00001 0.00000 -0.00179 -0.00187 2.06862 A2 2.09014 0.00001 0.00000 0.00004 0.00008 2.09022 A3 2.09523 0.00000 0.00000 0.00156 0.00160 2.09683 A4 2.06753 -0.00001 0.00000 0.00148 0.00139 2.06892 A5 2.09036 0.00001 0.00000 -0.00003 0.00001 2.09037 A6 2.09812 0.00000 0.00000 -0.00155 -0.00151 2.09662 A7 2.09985 0.00003 0.00000 0.00721 0.00703 2.10688 A8 2.07696 0.00000 0.00000 0.00019 0.00020 2.07716 A9 1.70416 0.00000 0.00000 -0.00607 -0.00601 1.69816 A10 2.02518 -0.00003 0.00000 -0.00190 -0.00183 2.02336 A11 1.65356 -0.00001 0.00000 -0.01088 -0.01093 1.64263 A12 1.73196 0.00000 0.00000 0.00423 0.00425 1.73621 A13 1.96929 -0.00002 0.00000 0.00017 -0.00028 1.96901 A14 1.88285 0.00000 0.00000 0.00347 0.00360 1.88645 A15 1.92531 -0.00001 0.00000 -0.00331 -0.00316 1.92214 A16 1.90475 0.00004 0.00000 0.00145 0.00158 1.90634 A17 1.93612 0.00002 0.00000 0.00047 0.00059 1.93671 A18 1.84009 -0.00002 0.00000 -0.00224 -0.00231 1.83778 A19 1.96876 -0.00001 0.00000 0.00061 0.00016 1.96893 A20 1.90551 0.00003 0.00000 0.00032 0.00047 1.90597 A21 1.93703 0.00002 0.00000 -0.00025 -0.00013 1.93690 A22 1.88919 -0.00001 0.00000 -0.00367 -0.00354 1.88564 A23 1.92094 -0.00001 0.00000 0.00178 0.00193 1.92287 A24 1.83704 -0.00002 0.00000 0.00113 0.00106 1.83810 A25 2.11142 0.00003 0.00000 -0.00551 -0.00571 2.10572 A26 2.07692 0.00000 0.00000 -0.00022 -0.00021 2.07671 A27 1.69225 0.00002 0.00000 0.00698 0.00703 1.69929 A28 2.02292 -0.00003 0.00000 0.00046 0.00054 2.02347 A29 1.63443 0.00000 0.00000 0.01088 0.01084 1.64527 A30 1.74109 0.00000 0.00000 -0.00504 -0.00501 1.73608 A31 1.92971 0.00000 0.00000 0.00058 0.00058 1.93029 A32 1.91229 -0.00005 0.00000 -0.00160 -0.00160 1.91068 A33 1.91234 0.00002 0.00000 0.00103 0.00103 1.91337 A34 1.91752 0.00007 0.00000 0.00088 0.00090 1.91842 A35 1.91818 -0.00005 0.00000 -0.00036 -0.00035 1.91783 A36 1.87294 0.00002 0.00000 -0.00056 -0.00059 1.87235 A37 1.87250 0.00002 0.00000 -0.00438 -0.00453 1.86797 A38 1.55478 -0.00002 0.00000 -0.00984 -0.00977 1.54501 A39 1.77834 0.00001 0.00000 0.00727 0.00737 1.78572 A40 2.21802 0.00001 0.00000 0.00370 0.00364 2.22166 A41 1.90206 -0.00002 0.00000 -0.00124 -0.00124 1.90082 A42 2.03081 0.00001 0.00000 0.00222 0.00224 2.03305 A43 1.86402 0.00000 0.00000 0.00494 0.00480 1.86882 A44 1.53698 0.00003 0.00000 0.01075 0.01083 1.54782 A45 1.79242 -0.00006 0.00000 -0.00926 -0.00917 1.78324 A46 2.22440 -0.00004 0.00000 -0.00525 -0.00532 2.21908 A47 1.90127 0.00008 0.00000 0.00091 0.00092 1.90219 A48 2.03330 -0.00003 0.00000 0.00001 0.00004 2.03334 A49 1.84884 -0.00011 0.00000 -0.00358 -0.00365 1.84519 A50 1.84802 0.00003 0.00000 -0.00095 -0.00107 1.84695 D1 0.00759 0.00000 0.00000 -0.00747 -0.00747 0.00012 D2 -2.88630 0.00001 0.00000 -0.00678 -0.00680 -2.89310 D3 2.90041 -0.00001 0.00000 -0.00808 -0.00807 2.89234 D4 0.00652 0.00000 0.00000 -0.00739 -0.00739 -0.00088 D5 -0.57287 -0.00002 0.00000 -0.00982 -0.00974 -0.58261 D6 2.98324 0.00000 0.00000 0.00452 0.00455 2.98779 D7 1.14646 0.00000 0.00000 0.00627 0.00623 1.15269 D8 2.81824 -0.00001 0.00000 -0.00898 -0.00892 2.80932 D9 0.09117 0.00001 0.00000 0.00536 0.00537 0.09654 D10 -1.74561 0.00001 0.00000 0.00711 0.00705 -1.73856 D11 0.58834 0.00001 0.00000 -0.00830 -0.00839 0.57995 D12 -2.99172 0.00002 0.00000 0.00525 0.00523 -2.98648 D13 -1.15842 0.00002 0.00000 0.00659 0.00664 -1.15179 D14 -2.80209 0.00000 0.00000 -0.00877 -0.00884 -2.81093 D15 -0.09896 0.00001 0.00000 0.00479 0.00478 -0.09418 D16 1.73433 0.00001 0.00000 0.00613 0.00618 1.74052 D17 -0.58967 0.00001 0.00000 0.04265 0.04266 -0.54701 D18 1.51575 0.00005 0.00000 0.04692 0.04692 1.56267 D19 -2.76595 0.00002 0.00000 0.04445 0.04451 -2.72144 D20 2.97795 0.00000 0.00000 0.02906 0.02903 3.00697 D21 -1.19982 0.00004 0.00000 0.03333 0.03330 -1.16652 D22 0.80166 0.00000 0.00000 0.03086 0.03089 0.83255 D23 1.18561 0.00000 0.00000 0.03030 0.03023 1.21584 D24 -2.99216 0.00004 0.00000 0.03458 0.03450 -2.95766 D25 -0.99067 0.00001 0.00000 0.03210 0.03209 -0.95859 D26 0.97682 0.00000 0.00000 0.02026 0.02023 0.99705 D27 -3.05840 0.00002 0.00000 0.01941 0.01942 -3.03898 D28 -1.02041 0.00002 0.00000 0.02008 0.02010 -1.00031 D29 -1.14331 -0.00002 0.00000 0.01622 0.01627 -1.12703 D30 1.10466 -0.00001 0.00000 0.01538 0.01546 1.12012 D31 -3.14054 -0.00001 0.00000 0.01605 0.01614 -3.12440 D32 3.09144 0.00001 0.00000 0.01989 0.01988 3.11132 D33 -0.94378 0.00002 0.00000 0.01905 0.01907 -0.92471 D34 1.09421 0.00002 0.00000 0.01972 0.01975 1.11395 D35 0.05119 -0.00003 0.00000 -0.05583 -0.05582 -0.00464 D36 2.15222 -0.00003 0.00000 -0.05985 -0.05987 2.09235 D37 -2.11373 -0.00002 0.00000 -0.05844 -0.05838 -2.17212 D38 -2.04167 -0.00004 0.00000 -0.06130 -0.06127 -2.10294 D39 0.05936 -0.00004 0.00000 -0.06532 -0.06532 -0.00596 D40 2.07659 -0.00003 0.00000 -0.06391 -0.06384 2.01276 D41 2.22156 -0.00005 0.00000 -0.05970 -0.05975 2.16181 D42 -1.96059 -0.00005 0.00000 -0.06373 -0.06380 -2.02439 D43 0.05664 -0.00004 0.00000 -0.06231 -0.06231 -0.00568 D44 0.51076 0.00004 0.00000 0.04379 0.04379 0.55455 D45 -3.03321 0.00002 0.00000 0.02977 0.02980 -3.00341 D46 -1.24087 0.00001 0.00000 0.02976 0.02982 -1.21105 D47 -1.59961 0.00002 0.00000 0.04552 0.04553 -1.55408 D48 1.13961 0.00000 0.00000 0.03150 0.03154 1.17115 D49 2.93195 -0.00001 0.00000 0.03149 0.03156 2.96351 D50 2.68451 0.00005 0.00000 0.04527 0.04521 2.72972 D51 -0.85946 0.00003 0.00000 0.03125 0.03122 -0.82824 D52 0.93288 0.00002 0.00000 0.03123 0.03124 0.96412 D53 -1.01610 -0.00001 0.00000 0.01997 0.01999 -0.99611 D54 3.02076 0.00003 0.00000 0.02070 0.02068 3.04144 D55 0.98318 0.00005 0.00000 0.01886 0.01885 1.00203 D56 1.11015 0.00002 0.00000 0.01740 0.01735 1.12750 D57 -1.13618 0.00005 0.00000 0.01814 0.01804 -1.11814 D58 3.10942 0.00008 0.00000 0.01630 0.01621 3.12563 D59 -3.12970 -0.00001 0.00000 0.01953 0.01953 -3.11017 D60 0.90715 0.00002 0.00000 0.02026 0.02022 0.92738 D61 -1.13043 0.00005 0.00000 0.01842 0.01840 -1.11203 D62 2.37141 0.00004 0.00000 0.01245 0.01245 2.38386 D63 -1.78851 0.00004 0.00000 0.01270 0.01271 -1.77580 D64 0.29641 0.00003 0.00000 0.01243 0.01244 0.30885 D65 -2.36451 0.00002 0.00000 -0.01711 -0.01712 -2.38162 D66 1.79495 0.00004 0.00000 -0.01826 -0.01827 1.77668 D67 -0.28954 -0.00002 0.00000 -0.01879 -0.01881 -0.30835 D68 0.02295 0.00000 0.00000 -0.02358 -0.02358 -0.00063 D69 1.78162 0.00001 0.00000 -0.00744 -0.00752 1.77410 D70 -1.90150 0.00002 0.00000 -0.01571 -0.01575 -1.91724 D71 -1.76371 0.00000 0.00000 -0.00846 -0.00839 -1.77210 D72 -0.00504 0.00001 0.00000 0.00769 0.00768 0.00264 D73 2.59503 0.00002 0.00000 -0.00059 -0.00055 2.59448 D74 1.93562 0.00001 0.00000 -0.01786 -0.01782 1.91779 D75 -2.58890 0.00002 0.00000 -0.00172 -0.00175 -2.59065 D76 0.01117 0.00003 0.00000 -0.00999 -0.00999 0.00118 D77 2.14837 0.00003 0.00000 0.01574 0.01562 2.16400 D78 0.17309 0.00001 0.00000 0.01775 0.01776 0.19085 D79 -2.47784 0.00002 0.00000 0.00879 0.00881 -2.46903 D80 -2.16287 -0.00003 0.00000 -0.00299 -0.00288 -2.16575 D81 -0.19086 -0.00002 0.00000 -0.00141 -0.00141 -0.19227 D82 2.47583 -0.00002 0.00000 -0.01055 -0.01057 2.46526 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.107420 0.001800 NO RMS Displacement 0.021994 0.001200 NO Predicted change in Energy=-2.498830D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605103 1.301906 0.084111 2 6 0 -1.604697 2.713416 0.083034 3 6 0 -1.931051 3.373231 -1.087411 4 6 0 -2.941041 2.785588 -2.050908 5 6 0 -2.944011 1.227645 -2.047223 6 6 0 -1.931767 0.640822 -1.085606 7 1 0 -1.135186 0.762796 0.902793 8 1 0 -1.135219 3.253651 0.901244 9 1 0 -1.792920 4.452004 -1.141692 10 1 0 -3.937331 3.149946 -1.764901 11 1 0 -3.940096 0.868826 -1.753530 12 1 0 -1.795331 -0.438271 -1.137645 13 1 0 -2.779567 0.831774 -3.058392 14 1 0 -2.769331 3.175854 -3.063117 15 6 0 1.755778 2.002070 -1.288627 16 6 0 -0.110593 2.695358 -2.322554 17 6 0 -0.112662 1.312173 -2.321336 18 1 0 2.064573 2.001247 -0.239635 19 1 0 -0.441016 3.350338 -3.117051 20 1 0 -0.443614 0.658946 -3.117177 21 1 0 2.637939 2.000082 -1.953400 22 8 0 0.952047 0.858165 -1.547005 23 8 0 0.957299 3.145905 -1.549617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411510 0.000000 3 C 2.401894 1.382680 0.000000 4 C 2.923071 2.518874 1.514507 0.000000 5 C 2.518090 2.922203 2.559467 1.557950 0.000000 6 C 1.382744 2.401736 2.732410 2.559386 1.514499 7 H 1.087061 2.167340 3.377674 4.009631 3.491494 8 H 2.167442 1.087075 2.145320 3.492173 4.008727 9 H 3.385408 2.134964 1.088934 2.218512 3.541396 10 H 3.503339 3.007757 2.129322 1.098705 2.182117 11 H 3.002778 3.497079 3.279028 2.181862 1.098723 12 H 2.134734 3.385192 3.814248 3.541181 2.218574 13 H 3.387583 3.845705 3.326222 2.204197 1.098280 14 H 3.843456 3.386515 2.155246 1.098344 2.204104 15 C 3.697319 3.698683 3.938690 4.822352 4.823197 16 C 3.157104 2.831876 2.301989 2.844884 3.202850 17 C 2.830842 3.157633 3.012818 3.200595 2.845843 18 H 3.749722 3.751645 4.308837 5.380712 5.380683 19 H 3.974747 3.464154 2.517969 2.775919 3.451861 20 H 3.465646 3.976217 3.701319 3.449156 2.778526 21 H 4.758394 4.759818 4.848829 5.634851 5.635923 22 O 3.065366 3.554704 3.853445 4.373215 3.945378 23 O 3.554618 3.068618 2.933918 3.946920 4.375792 6 7 8 9 10 6 C 0.000000 7 H 2.145495 0.000000 8 H 3.377712 2.490855 0.000000 9 H 3.814122 4.268815 2.458090 0.000000 10 H 3.283204 4.546107 3.869227 2.585003 0.000000 11 H 2.128730 3.864559 4.539003 4.221833 2.281150 12 H 1.088928 2.457996 4.268853 4.890277 4.225744 13 H 2.155716 4.289492 4.924235 4.213463 2.896111 14 H 3.322416 4.921557 4.288651 2.504757 1.746499 15 C 3.936014 3.833509 3.836646 4.314745 5.827174 16 C 3.011284 3.897108 3.428472 2.703787 3.893784 17 C 2.299322 3.426715 3.898716 3.751448 4.279617 18 H 4.305480 3.616262 3.620606 4.658344 6.298317 19 H 3.700079 4.830775 4.078965 2.635025 3.754023 20 H 2.518374 4.080345 4.833065 4.484468 4.498866 21 H 4.845912 4.891337 4.894604 5.128675 6.677717 22 O 2.928568 3.219805 4.011104 4.540353 5.404236 23 O 3.851941 4.008992 3.224432 3.071808 4.899365 11 12 13 14 15 11 H 0.000000 12 H 2.586084 0.000000 13 H 1.746673 2.504197 0.000000 14 H 2.899670 4.209277 2.344107 0.000000 15 C 5.826093 4.311431 5.007097 5.000320 0.000000 16 C 4.280782 3.749931 3.337338 2.801463 2.243434 17 C 3.894639 2.701213 2.808276 3.328879 2.243550 18 H 6.295260 4.653658 5.725273 5.719998 1.093499 19 H 4.501184 4.483946 3.437357 2.335467 3.160200 20 H 3.758852 2.636204 2.343076 3.427347 3.159890 21 H 6.677592 5.124930 5.651135 5.643801 1.104597 22 O 4.896512 3.065356 4.026156 4.638851 1.421711 23 O 5.404734 4.537952 4.647125 4.022357 1.419170 16 17 18 19 20 16 C 0.000000 17 C 1.383187 0.000000 18 H 3.090581 3.090090 0.000000 19 H 1.081389 2.212486 4.046918 0.000000 20 H 2.211176 1.081479 4.046359 2.691393 0.000000 21 H 2.859041 2.859092 1.807136 3.557701 3.556542 22 O 2.259637 1.392594 2.062418 3.258312 2.110213 23 O 1.393133 2.258969 2.062123 2.110433 3.256496 21 22 23 21 H 0.000000 22 O 2.076382 0.000000 23 O 2.073765 2.287748 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 0.814027 0.706112 1.466409 2 6 0 0.815519 -0.705398 1.467140 3 6 0 1.104485 -1.366318 0.287527 4 6 0 2.081754 -0.778602 -0.709100 5 6 0 2.082708 0.779347 -0.707495 6 6 0 1.101516 1.366089 0.285833 7 1 0 0.370283 1.245673 2.299275 8 1 0 0.373678 -1.245179 2.300893 9 1 0 0.966137 -2.445344 0.239145 10 1 0 3.087329 -1.141261 -0.455231 11 1 0 3.087337 1.139874 -0.446856 12 1 0 0.961980 2.444931 0.236893 13 1 0 1.884878 1.173668 -1.713274 14 1 0 1.877705 -1.170428 -1.714682 15 6 0 -2.588817 -0.000320 0.204753 16 6 0 -0.756160 -0.692488 -0.888530 17 6 0 -0.755947 0.690699 -0.889139 18 1 0 -2.863285 0.001473 1.263245 19 1 0 -0.450891 -1.348073 -1.692534 20 1 0 -0.451985 1.343317 -1.696166 21 1 0 -3.492162 -0.000377 -0.430937 22 8 0 -1.795495 1.144311 -0.081119 23 8 0 -1.797695 -1.143436 -0.080650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538776 0.9990604 0.9274082 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 649.1764255620 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\endo_TS_03_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006030 -0.000224 -0.001877 Ang= -0.72 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=164757679. 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) = -500.490583100 A.U. after 11 cycles NFock= 11 Conv=0.91D-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 0.000066623 0.000121785 0.000027921 2 6 -0.000013262 -0.000090799 0.000026633 3 6 0.000061968 0.000082435 -0.000046720 4 6 0.000013173 -0.000122524 -0.000096842 5 6 -0.000058288 0.000155081 -0.000011330 6 6 -0.000041804 -0.000138555 0.000002731 7 1 -0.000008722 0.000000203 0.000004043 8 1 0.000004995 -0.000006700 -0.000000167 9 1 -0.000007511 0.000004785 0.000036147 10 1 -0.000020302 -0.000065441 0.000045378 11 1 -0.000020073 0.000047882 0.000012707 12 1 0.000020109 -0.000004720 -0.000008971 13 1 0.000026061 0.000041510 -0.000025128 14 1 -0.000018402 -0.000024219 -0.000021256 15 6 0.000067541 -0.000859770 0.000162883 16 6 0.000161342 0.000205743 0.000103581 17 6 -0.000385238 -0.000285489 -0.000204797 18 1 0.000011914 0.000085774 0.000007522 19 1 0.000053894 -0.000016562 -0.000019011 20 1 -0.000057144 -0.000078018 0.000062649 21 1 -0.000025757 -0.000131895 -0.000002285 22 8 0.000598069 0.000554876 -0.000031683 23 8 -0.000429184 0.000524619 -0.000024003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859770 RMS 0.000187332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000594895 RMS 0.000077814 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03800 -0.00096 0.00065 0.00328 0.00441 Eigenvalues --- 0.01311 0.01410 0.01455 0.01584 0.02213 Eigenvalues --- 0.02325 0.02448 0.02675 0.03132 0.03320 Eigenvalues --- 0.03559 0.04067 0.04312 0.04552 0.04975 Eigenvalues --- 0.05128 0.05373 0.06472 0.06716 0.07445 Eigenvalues --- 0.07460 0.07956 0.08441 0.08758 0.09061 Eigenvalues --- 0.09861 0.10027 0.10611 0.11072 0.11790 Eigenvalues --- 0.11859 0.12668 0.14413 0.18345 0.18732 Eigenvalues --- 0.23280 0.25465 0.25733 0.25847 0.28515 Eigenvalues --- 0.29203 0.29862 0.30363 0.31508 0.31896 Eigenvalues --- 0.32069 0.32746 0.33975 0.35281 0.35293 Eigenvalues --- 0.35966 0.36064 0.37179 0.38912 0.39173 Eigenvalues --- 0.41349 0.41490 0.43646 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56650 -0.56392 -0.17369 0.17259 0.15132 D82 R21 D11 D5 D14 1 -0.15123 0.12296 0.11834 -0.11753 0.11393 RFO step: Lambda0=9.360913008D-08 Lambda=-9.58908044D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06152486 RMS(Int)= 0.01087388 Iteration 2 RMS(Cart)= 0.01518323 RMS(Int)= 0.00184897 Iteration 3 RMS(Cart)= 0.00031303 RMS(Int)= 0.00182685 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00182685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66737 -0.00007 0.00000 0.00109 0.00080 2.66817 R2 2.61301 0.00007 0.00000 -0.00483 -0.00495 2.60806 R3 2.05425 0.00000 0.00000 -0.00036 -0.00036 2.05389 R4 2.61289 0.00003 0.00000 0.00096 0.00080 2.61368 R5 2.05427 0.00000 0.00000 -0.00069 -0.00069 2.05358 R6 2.86200 0.00010 0.00000 -0.00005 0.00036 2.86236 R7 2.05779 0.00000 0.00000 0.00010 0.00010 2.05788 R8 4.35013 -0.00002 0.00000 -0.06273 -0.06305 4.28708 R9 2.94410 -0.00013 0.00000 0.00179 0.00284 2.94694 R10 2.07625 0.00001 0.00000 -0.00050 -0.00050 2.07576 R11 2.07557 0.00001 0.00000 -0.00015 -0.00015 2.07542 R12 2.86199 0.00009 0.00000 -0.00187 -0.00147 2.86052 R13 2.07628 0.00001 0.00000 0.00050 0.00050 2.07679 R14 2.07545 0.00001 0.00000 -0.00010 -0.00010 2.07534 R15 2.05778 0.00001 0.00000 -0.00008 -0.00008 2.05769 R16 4.34509 -0.00002 0.00000 0.05850 0.05838 4.40347 R17 2.06641 0.00001 0.00000 -0.00408 -0.00408 2.06233 R18 2.08739 -0.00002 0.00000 0.00300 0.00300 2.09038 R19 2.68664 -0.00048 0.00000 -0.03344 -0.03361 2.65304 R20 2.68184 0.00059 0.00000 0.02366 0.02340 2.70524 R21 2.61384 0.00020 0.00000 0.00301 0.00254 2.61638 R22 2.04353 -0.00001 0.00000 0.00228 0.00228 2.04581 R23 2.63264 -0.00003 0.00000 0.00888 0.00938 2.64202 R24 2.04370 0.00002 0.00000 -0.00002 -0.00002 2.04368 R25 2.63162 0.00022 0.00000 0.01056 0.01021 2.64183 A1 2.06862 0.00002 0.00000 0.00085 0.00119 2.06981 A2 2.09022 -0.00001 0.00000 -0.00098 -0.00120 2.08903 A3 2.09683 -0.00001 0.00000 -0.00011 -0.00027 2.09656 A4 2.06892 0.00001 0.00000 -0.00003 0.00023 2.06915 A5 2.09037 -0.00001 0.00000 -0.00145 -0.00166 2.08872 A6 2.09662 0.00000 0.00000 -0.00057 -0.00070 2.09592 A7 2.10688 -0.00003 0.00000 -0.00151 -0.00179 2.10509 A8 2.07716 0.00000 0.00000 -0.00503 -0.00532 2.07185 A9 1.69816 0.00000 0.00000 0.01307 0.01332 1.71148 A10 2.02336 0.00003 0.00000 -0.00016 0.00029 2.02365 A11 1.64263 0.00001 0.00000 0.00711 0.00652 1.64916 A12 1.73621 0.00000 0.00000 -0.00413 -0.00387 1.73235 A13 1.96901 0.00003 0.00000 -0.00300 -0.00310 1.96591 A14 1.88645 0.00001 0.00000 0.00230 0.00231 1.88876 A15 1.92214 0.00002 0.00000 -0.00121 -0.00117 1.92097 A16 1.90634 -0.00006 0.00000 0.00428 0.00427 1.91061 A17 1.93671 -0.00002 0.00000 -0.00236 -0.00231 1.93440 A18 1.83778 0.00002 0.00000 0.00046 0.00045 1.83823 A19 1.96893 0.00002 0.00000 0.00307 0.00297 1.97190 A20 1.90597 -0.00004 0.00000 -0.00004 -0.00010 1.90588 A21 1.93690 -0.00003 0.00000 0.00179 0.00190 1.93880 A22 1.88564 0.00001 0.00000 -0.00205 -0.00200 1.88365 A23 1.92287 0.00001 0.00000 -0.00125 -0.00125 1.92162 A24 1.83810 0.00002 0.00000 -0.00197 -0.00198 1.83612 A25 2.10572 -0.00004 0.00000 0.00538 0.00498 2.11069 A26 2.07671 0.00000 0.00000 0.00556 0.00515 2.08186 A27 1.69929 -0.00001 0.00000 -0.02338 -0.02300 1.67629 A28 2.02347 0.00004 0.00000 0.00037 0.00078 2.02425 A29 1.64527 0.00000 0.00000 -0.00439 -0.00490 1.64037 A30 1.73608 -0.00001 0.00000 0.00108 0.00125 1.73733 A31 1.93029 0.00000 0.00000 0.01173 0.01154 1.94183 A32 1.91068 0.00009 0.00000 0.01448 0.01732 1.92800 A33 1.91337 -0.00004 0.00000 -0.00971 -0.00705 1.90632 A34 1.91842 -0.00013 0.00000 -0.00282 -0.00092 1.91750 A35 1.91783 0.00009 0.00000 0.00078 0.00305 1.92088 A36 1.87235 -0.00002 0.00000 -0.01525 -0.02535 1.84700 A37 1.86797 -0.00003 0.00000 0.00915 0.00931 1.87728 A38 1.54501 0.00002 0.00000 0.02602 0.02608 1.57108 A39 1.78572 -0.00001 0.00000 -0.02427 -0.02273 1.76298 A40 2.22166 -0.00003 0.00000 -0.01701 -0.01683 2.20483 A41 1.90082 0.00004 0.00000 -0.00055 -0.00342 1.89740 A42 2.03305 -0.00001 0.00000 0.00993 0.01193 2.04497 A43 1.86882 0.00000 0.00000 -0.00928 -0.00959 1.85923 A44 1.54782 -0.00003 0.00000 -0.02218 -0.02192 1.52590 A45 1.78324 0.00009 0.00000 -0.00986 -0.00706 1.77618 A46 2.21908 0.00007 0.00000 0.02090 0.02144 2.24052 A47 1.90219 -0.00013 0.00000 -0.01614 -0.01984 1.88235 A48 2.03334 0.00004 0.00000 0.01916 0.02030 2.05364 A49 1.84519 0.00020 0.00000 -0.02060 -0.03387 1.81132 A50 1.84695 -0.00008 0.00000 -0.04078 -0.05110 1.79585 D1 0.00012 -0.00001 0.00000 -0.01269 -0.01267 -0.01255 D2 -2.89310 -0.00002 0.00000 -0.00345 -0.00323 -2.89633 D3 2.89234 0.00001 0.00000 -0.01374 -0.01393 2.87841 D4 -0.00088 0.00000 0.00000 -0.00451 -0.00450 -0.00537 D5 -0.58261 0.00003 0.00000 0.01904 0.01902 -0.56359 D6 2.98779 0.00000 0.00000 -0.01085 -0.01114 2.97665 D7 1.15269 0.00001 0.00000 0.00053 -0.00002 1.15267 D8 2.80932 0.00001 0.00000 0.02023 0.02043 2.82975 D9 0.09654 -0.00002 0.00000 -0.00966 -0.00974 0.08680 D10 -1.73856 -0.00001 0.00000 0.00172 0.00138 -1.73717 D11 0.57995 -0.00001 0.00000 0.01018 0.01020 0.59015 D12 -2.98648 -0.00002 0.00000 -0.00772 -0.00743 -2.99392 D13 -1.15179 -0.00002 0.00000 -0.00605 -0.00543 -1.15722 D14 -2.81093 -0.00001 0.00000 0.00078 0.00058 -2.81035 D15 -0.09418 -0.00001 0.00000 -0.01712 -0.01705 -0.11123 D16 1.74052 -0.00001 0.00000 -0.01544 -0.01505 1.72547 D17 -0.54701 0.00002 0.00000 -0.01254 -0.01242 -0.55943 D18 1.56267 -0.00003 0.00000 -0.00749 -0.00744 1.55524 D19 -2.72144 0.00000 0.00000 -0.00631 -0.00625 -2.72769 D20 3.00697 0.00003 0.00000 0.00595 0.00604 3.01301 D21 -1.16652 -0.00002 0.00000 0.01101 0.01102 -1.15550 D22 0.83255 0.00002 0.00000 0.01218 0.01221 0.84476 D23 1.21584 0.00002 0.00000 0.00698 0.00698 1.22282 D24 -2.95766 -0.00003 0.00000 0.01203 0.01197 -2.94569 D25 -0.95859 0.00001 0.00000 0.01321 0.01316 -0.94543 D26 0.99705 0.00001 0.00000 -0.02673 -0.02737 0.96969 D27 -3.03898 -0.00001 0.00000 -0.03327 -0.03314 -3.07212 D28 -1.00031 -0.00002 0.00000 -0.01902 -0.01712 -1.01743 D29 -1.12703 0.00005 0.00000 -0.02871 -0.02916 -1.15620 D30 1.12012 0.00002 0.00000 -0.03525 -0.03494 1.08518 D31 -3.12440 0.00002 0.00000 -0.02100 -0.01892 3.13987 D32 3.11132 0.00001 0.00000 -0.02946 -0.03027 3.08105 D33 -0.92471 -0.00002 0.00000 -0.03599 -0.03605 -0.96076 D34 1.11395 -0.00002 0.00000 -0.02174 -0.02003 1.09393 D35 -0.00464 0.00000 0.00000 0.01763 0.01759 0.01296 D36 2.09235 0.00000 0.00000 0.01700 0.01692 2.10927 D37 -2.17212 -0.00002 0.00000 0.01561 0.01554 -2.15658 D38 -2.10294 0.00001 0.00000 0.01372 0.01374 -2.08920 D39 -0.00596 0.00001 0.00000 0.01308 0.01307 0.00712 D40 2.01276 0.00000 0.00000 0.01169 0.01169 2.02445 D41 2.16181 0.00003 0.00000 0.01198 0.01199 2.17379 D42 -2.02439 0.00003 0.00000 0.01134 0.01132 -2.01307 D43 -0.00568 0.00001 0.00000 0.00995 0.00994 0.00426 D44 0.55455 -0.00002 0.00000 -0.02108 -0.02121 0.53333 D45 -3.00341 0.00000 0.00000 0.00911 0.00899 -2.99442 D46 -1.21105 0.00000 0.00000 0.00813 0.00802 -1.20303 D47 -1.55408 0.00001 0.00000 -0.02156 -0.02160 -1.57567 D48 1.17115 0.00003 0.00000 0.00864 0.00861 1.17976 D49 2.96351 0.00003 0.00000 0.00766 0.00764 2.97114 D50 2.72972 -0.00003 0.00000 -0.01743 -0.01749 2.71224 D51 -0.82824 -0.00002 0.00000 0.01276 0.01272 -0.81552 D52 0.96412 -0.00001 0.00000 0.01179 0.01174 0.97587 D53 -0.99611 0.00004 0.00000 -0.03051 -0.02978 -1.02588 D54 3.04144 -0.00002 0.00000 -0.04251 -0.04274 2.99870 D55 1.00203 -0.00006 0.00000 -0.05625 -0.05820 0.94383 D56 1.12750 0.00000 0.00000 -0.02979 -0.02922 1.09828 D57 -1.11814 -0.00007 0.00000 -0.04179 -0.04218 -1.16032 D58 3.12563 -0.00011 0.00000 -0.05553 -0.05764 3.06800 D59 -3.11017 0.00004 0.00000 -0.03022 -0.02931 -3.13948 D60 0.92738 -0.00002 0.00000 -0.04221 -0.04227 0.88511 D61 -1.11203 -0.00006 0.00000 -0.05596 -0.05773 -1.16976 D62 2.38386 -0.00005 0.00000 0.24727 0.24569 2.62955 D63 -1.77580 -0.00007 0.00000 0.26935 0.27094 -1.50486 D64 0.30885 -0.00004 0.00000 0.25968 0.25939 0.56824 D65 -2.38162 -0.00005 0.00000 -0.24245 -0.24058 -2.62220 D66 1.77668 -0.00009 0.00000 -0.25125 -0.25230 1.52438 D67 -0.30835 0.00002 0.00000 -0.23929 -0.23813 -0.54649 D68 -0.00063 -0.00002 0.00000 0.03072 0.03066 0.03003 D69 1.77410 -0.00003 0.00000 0.00307 0.00285 1.77696 D70 -1.91724 -0.00007 0.00000 0.05375 0.05175 -1.86549 D71 -1.77210 -0.00001 0.00000 -0.00390 -0.00390 -1.77599 D72 0.00264 -0.00002 0.00000 -0.03155 -0.03171 -0.02907 D73 2.59448 -0.00005 0.00000 0.01913 0.01719 2.61167 D74 1.91779 -0.00003 0.00000 0.00695 0.00741 1.92520 D75 -2.59065 -0.00004 0.00000 -0.02071 -0.02040 -2.61106 D76 0.00118 -0.00008 0.00000 0.02998 0.02850 0.02968 D77 2.16400 -0.00003 0.00000 0.12593 0.12299 2.28699 D78 0.19085 -0.00001 0.00000 0.12714 0.12424 0.31509 D79 -2.46903 -0.00002 0.00000 0.14578 0.14400 -2.32504 D80 -2.16575 0.00004 0.00000 -0.15816 -0.15665 -2.32241 D81 -0.19227 0.00003 0.00000 -0.17933 -0.17780 -0.37008 D82 2.46526 0.00002 0.00000 -0.13254 -0.13276 2.33250 Item Value Threshold Converged? Maximum Force 0.000595 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.446801 0.001800 NO RMS Displacement 0.073556 0.001200 NO Predicted change in Energy=-2.864968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.662188 1.282557 0.096692 2 6 0 -1.642186 2.694350 0.097286 3 6 0 -1.924912 3.360012 -1.081668 4 6 0 -2.924610 2.791852 -2.067620 5 6 0 -2.945603 1.232543 -2.069935 6 6 0 -1.977643 0.626978 -1.076105 7 1 0 -1.212227 0.737405 0.922303 8 1 0 -1.181406 3.225528 0.925821 9 1 0 -1.775115 4.437864 -1.122683 10 1 0 -3.921078 3.171030 -1.803328 11 1 0 -3.955883 0.884331 -1.813302 12 1 0 -1.846904 -0.452444 -1.134614 13 1 0 -2.751221 0.836292 -3.075568 14 1 0 -2.723598 3.181265 -3.074664 15 6 0 1.785409 2.025537 -1.337405 16 6 0 -0.108629 2.693826 -2.266559 17 6 0 -0.087015 1.309514 -2.254904 18 1 0 2.301010 2.061403 -0.376215 19 1 0 -0.415721 3.323511 -3.091910 20 1 0 -0.388372 0.626770 -3.037605 21 1 0 2.504482 2.003707 -2.177700 22 8 0 0.943078 0.904182 -1.401084 23 8 0 0.927431 3.165456 -1.454879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411934 0.000000 3 C 2.402784 1.383103 0.000000 4 C 2.925051 2.518121 1.514696 0.000000 5 C 2.518716 2.921066 2.558243 1.559452 0.000000 6 C 1.380126 2.400709 2.733548 2.562524 1.513722 7 H 1.086871 2.166829 3.376668 4.011564 3.493314 8 H 2.166505 1.086710 2.144971 3.491063 4.007361 9 H 3.384611 2.132097 1.088984 2.218918 3.541386 10 H 3.504139 3.005479 2.131006 1.098442 2.186404 11 H 3.011262 3.504242 3.284681 2.183309 1.098989 12 H 2.135525 3.385528 3.813621 3.543643 2.218366 13 H 3.383546 3.840487 3.320781 2.206862 1.098225 14 H 3.845671 3.386415 2.154503 1.098265 2.203698 15 C 3.807174 3.775454 3.951291 4.827497 4.852619 16 C 3.160725 2.817723 2.268624 2.824701 3.197254 17 C 2.830531 3.141517 2.993140 3.206921 2.865600 18 H 4.066593 4.021644 4.476881 5.540894 5.575181 19 H 3.985769 3.474339 2.513974 2.761585 3.437569 20 H 3.446228 3.959101 3.695573 3.472889 2.800496 21 H 4.801464 4.779896 4.760292 5.487106 5.505428 22 O 3.028847 3.483304 3.789260 4.355063 3.959422 23 O 3.557922 3.038765 2.883227 3.918322 4.372052 6 7 8 9 10 6 C 0.000000 7 H 2.142823 0.000000 8 H 3.375524 2.488316 0.000000 9 H 3.816548 4.265232 2.453287 0.000000 10 H 3.282986 4.548568 3.867432 2.583274 0.000000 11 H 2.126764 3.877212 4.547716 4.226145 2.286986 12 H 1.088884 2.459566 4.267993 4.890849 4.228350 13 H 2.154087 4.285003 4.917712 4.211634 2.904852 14 H 3.327923 4.922646 4.287679 2.507766 1.746528 15 C 4.023034 3.968801 3.919715 4.306130 5.838941 16 C 3.030223 3.900558 3.409524 2.669700 3.870023 17 C 2.330214 3.418780 3.871152 3.730707 4.285931 18 H 4.566649 3.972650 3.895858 4.776984 6.479375 19 H 3.711382 4.841102 4.091215 2.639619 3.737810 20 H 2.524533 4.046214 4.805330 4.484910 4.525120 21 H 4.816465 5.002745 4.970962 5.035189 6.541454 22 O 2.951790 3.173528 3.913639 4.466877 5.381488 23 O 3.876441 4.015540 3.180965 3.005516 4.861017 11 12 13 14 15 11 H 0.000000 12 H 2.587543 0.000000 13 H 1.745519 2.499186 0.000000 14 H 2.895768 4.211440 2.345137 0.000000 15 C 5.872926 4.401728 5.001652 4.968392 0.000000 16 C 4.275638 3.768542 3.329898 2.780052 2.212988 17 C 3.917133 2.730706 2.827617 3.335720 2.204646 18 H 6.526824 4.909153 5.857682 5.812263 1.091338 19 H 4.485219 4.487441 3.411903 2.312321 3.099677 20 H 3.780528 2.629333 2.372424 3.461228 3.093954 21 H 6.566743 5.104436 5.458154 5.433600 1.106182 22 O 4.916314 3.113750 4.056643 4.629308 1.403928 23 O 5.401736 4.570416 4.645871 3.994241 1.431552 16 17 18 19 20 16 C 0.000000 17 C 1.384529 0.000000 18 H 3.127255 3.130092 0.000000 19 H 1.082595 2.205631 4.043333 0.000000 20 H 2.223845 1.081469 4.046473 2.697426 0.000000 21 H 2.704166 2.683975 1.813857 3.332454 3.317228 22 O 2.248991 1.397997 2.057546 3.249366 2.127890 23 O 1.398099 2.261341 2.066197 2.123419 3.268224 21 22 23 21 H 0.000000 22 O 2.061570 0.000000 23 O 2.087875 2.261968 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 0.861339 0.781111 1.426103 2 6 0 0.821263 -0.628669 1.492984 3 6 0 1.066882 -1.352442 0.340250 4 6 0 2.051274 -0.845899 -0.693525 5 6 0 2.094401 0.711127 -0.769026 6 6 0 1.158625 1.376792 0.217163 7 1 0 0.438581 1.370720 2.235378 8 1 0 0.372439 -1.113810 2.355616 9 1 0 0.900841 -2.428619 0.352947 10 1 0 3.048143 -1.227641 -0.434487 11 1 0 3.115251 1.055345 -0.551870 12 1 0 1.041933 2.454222 0.111360 13 1 0 1.882252 1.063329 -1.787380 14 1 0 1.821282 -1.278391 -1.676500 15 6 0 -2.629027 0.025388 0.106707 16 6 0 -0.766903 -0.714104 -0.832955 17 6 0 -0.768533 0.669431 -0.885379 18 1 0 -3.122504 0.041951 1.079961 19 1 0 -0.488159 -1.385947 -1.634791 20 1 0 -0.475845 1.310519 -1.705694 21 1 0 -3.367140 0.019297 -0.717181 22 8 0 -1.772537 1.129571 -0.028266 23 8 0 -1.790338 -1.131744 0.023105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9711437 0.9971475 0.9246258 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 649.7253235143 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\endo_TS_03_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999728 0.022393 -0.002086 0.006151 Ang= 2.67 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=164757679. 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) = -500.489134757 A.U. after 12 cycles NFock= 12 Conv=0.96D-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 0.000091607 0.000521127 0.000357605 2 6 0.000311140 -0.000283667 0.000067441 3 6 -0.000822445 0.000610746 0.000145900 4 6 0.000376063 -0.000927631 -0.000394332 5 6 -0.000493203 0.000463316 -0.000065083 6 6 0.000660472 -0.000184278 -0.000576049 7 1 -0.000173876 0.000018711 0.000084374 8 1 0.000075207 -0.000012831 0.000002938 9 1 0.000053171 -0.000002573 -0.000319043 10 1 -0.000092915 -0.000402457 0.000313289 11 1 0.000017035 0.000123626 -0.000008430 12 1 -0.000250896 -0.000017816 0.000365166 13 1 0.000152221 0.000253055 -0.000083293 14 1 -0.000165225 -0.000033832 0.000018985 15 6 -0.000733687 0.009236110 0.003184797 16 6 -0.001887087 0.001076138 -0.000571111 17 6 -0.001490909 0.000446840 0.002632549 18 1 -0.000558470 -0.000723341 0.000799234 19 1 -0.000426666 0.000836008 0.000619342 20 1 0.000481723 0.000249659 0.000017510 21 1 -0.000189206 0.001563227 0.000767976 22 8 -0.001341321 -0.008325778 -0.003065810 23 8 0.006407265 -0.004484357 -0.004293955 ------------------------------------------------------------------- Cartesian Forces: Max 0.009236110 RMS 0.002019610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006352189 RMS 0.000847087 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03798 0.00060 0.00326 0.00433 0.00547 Eigenvalues --- 0.01311 0.01410 0.01455 0.01583 0.02213 Eigenvalues --- 0.02323 0.02447 0.02677 0.03132 0.03318 Eigenvalues --- 0.03559 0.04067 0.04312 0.04559 0.04974 Eigenvalues --- 0.05129 0.05374 0.06471 0.06713 0.07444 Eigenvalues --- 0.07460 0.07947 0.08440 0.08755 0.09054 Eigenvalues --- 0.09926 0.09964 0.10610 0.11136 0.11786 Eigenvalues --- 0.11854 0.12569 0.14401 0.18308 0.18699 Eigenvalues --- 0.22974 0.24987 0.25483 0.25843 0.28266 Eigenvalues --- 0.28516 0.29857 0.30358 0.31506 0.31807 Eigenvalues --- 0.31897 0.32750 0.33964 0.35275 0.35289 Eigenvalues --- 0.35965 0.36061 0.36788 0.38911 0.39134 Eigenvalues --- 0.41313 0.41340 0.43636 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D79 1 0.56758 0.56290 -0.17331 0.17266 -0.15465 D82 R21 D11 D5 D14 1 0.15124 -0.12241 -0.11842 0.11761 -0.11376 RFO step: Lambda0=1.196365597D-06 Lambda=-2.63858473D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05015657 RMS(Int)= 0.00297284 Iteration 2 RMS(Cart)= 0.00355513 RMS(Int)= 0.00092383 Iteration 3 RMS(Cart)= 0.00000434 RMS(Int)= 0.00092382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66817 -0.00009 0.00000 -0.00031 -0.00051 2.66766 R2 2.60806 0.00044 0.00000 0.00362 0.00354 2.61160 R3 2.05389 -0.00002 0.00000 0.00024 0.00024 2.05413 R4 2.61368 0.00037 0.00000 0.00015 0.00004 2.61372 R5 2.05358 0.00003 0.00000 0.00048 0.00048 2.05406 R6 2.86236 0.00019 0.00000 -0.00022 -0.00001 2.86235 R7 2.05788 0.00002 0.00000 -0.00009 -0.00009 2.05779 R8 4.28708 0.00021 0.00000 0.03741 0.03723 4.32431 R9 2.94694 -0.00075 0.00000 -0.00419 -0.00364 2.94330 R10 2.07576 0.00002 0.00000 0.00040 0.00040 2.07616 R11 2.07542 -0.00006 0.00000 -0.00009 -0.00009 2.07533 R12 2.86052 0.00035 0.00000 0.00097 0.00118 2.86170 R13 2.07679 -0.00006 0.00000 -0.00038 -0.00038 2.07641 R14 2.07534 0.00001 0.00000 0.00019 0.00019 2.07553 R15 2.05769 -0.00003 0.00000 -0.00001 -0.00001 2.05768 R16 4.40347 -0.00021 0.00000 -0.03093 -0.03095 4.37252 R17 2.06233 0.00042 0.00000 0.00306 0.00306 2.06539 R18 2.09038 -0.00074 0.00000 -0.00276 -0.00276 2.08762 R19 2.65304 0.00635 0.00000 0.03192 0.03180 2.68484 R20 2.70524 -0.00513 0.00000 -0.02347 -0.02358 2.68166 R21 2.61638 0.00115 0.00000 -0.00035 -0.00056 2.61582 R22 2.04581 0.00013 0.00000 -0.00152 -0.00152 2.04428 R23 2.64202 0.00087 0.00000 -0.00507 -0.00478 2.63724 R24 2.04368 -0.00030 0.00000 -0.00020 -0.00020 2.04348 R25 2.64183 0.00068 0.00000 -0.00627 -0.00648 2.63535 A1 2.06981 -0.00012 0.00000 -0.00039 -0.00021 2.06960 A2 2.08903 0.00006 0.00000 0.00085 0.00074 2.08977 A3 2.09656 0.00009 0.00000 0.00001 -0.00007 2.09649 A4 2.06915 0.00018 0.00000 -0.00032 -0.00019 2.06896 A5 2.08872 -0.00010 0.00000 0.00093 0.00083 2.08954 A6 2.09592 -0.00005 0.00000 0.00071 0.00065 2.09656 A7 2.10509 -0.00020 0.00000 -0.00037 -0.00047 2.10462 A8 2.07185 0.00005 0.00000 0.00383 0.00367 2.07552 A9 1.71148 -0.00010 0.00000 -0.00844 -0.00830 1.70318 A10 2.02365 0.00019 0.00000 0.00003 0.00027 2.02392 A11 1.64916 0.00007 0.00000 -0.00132 -0.00164 1.64751 A12 1.73235 -0.00006 0.00000 0.00177 0.00190 1.73425 A13 1.96591 0.00018 0.00000 0.00273 0.00269 1.96860 A14 1.88876 0.00001 0.00000 -0.00265 -0.00265 1.88611 A15 1.92097 0.00003 0.00000 0.00177 0.00179 1.92276 A16 1.91061 -0.00030 0.00000 -0.00419 -0.00419 1.90642 A17 1.93440 -0.00005 0.00000 0.00131 0.00133 1.93573 A18 1.83823 0.00012 0.00000 0.00070 0.00070 1.83893 A19 1.97190 0.00019 0.00000 -0.00135 -0.00140 1.97049 A20 1.90588 -0.00014 0.00000 -0.00047 -0.00050 1.90537 A21 1.93880 -0.00019 0.00000 -0.00174 -0.00168 1.93712 A22 1.88365 -0.00003 0.00000 0.00176 0.00179 1.88543 A23 1.92162 0.00005 0.00000 0.00055 0.00055 1.92217 A24 1.83612 0.00011 0.00000 0.00156 0.00155 1.83767 A25 2.11069 -0.00018 0.00000 -0.00211 -0.00225 2.10844 A26 2.08186 0.00010 0.00000 -0.00237 -0.00258 2.07928 A27 1.67629 -0.00002 0.00000 0.01176 0.01196 1.68825 A28 2.02425 0.00002 0.00000 -0.00119 -0.00095 2.02330 A29 1.64037 0.00010 0.00000 0.00167 0.00140 1.64177 A30 1.73733 0.00007 0.00000 0.00098 0.00103 1.73836 A31 1.94183 0.00024 0.00000 -0.00648 -0.00662 1.93521 A32 1.92800 -0.00043 0.00000 -0.01528 -0.01409 1.91391 A33 1.90632 0.00103 0.00000 0.00896 0.01015 1.91647 A34 1.91750 0.00070 0.00000 -0.00266 -0.00154 1.91596 A35 1.92088 -0.00214 0.00000 -0.00757 -0.00627 1.91461 A36 1.84700 0.00061 0.00000 0.02449 0.01944 1.86644 A37 1.87728 -0.00021 0.00000 -0.00523 -0.00505 1.87223 A38 1.57108 -0.00019 0.00000 -0.01534 -0.01537 1.55571 A39 1.76298 0.00078 0.00000 0.01349 0.01412 1.77711 A40 2.20483 0.00048 0.00000 0.01287 0.01297 2.21780 A41 1.89740 -0.00063 0.00000 0.00216 0.00077 1.89817 A42 2.04497 0.00000 0.00000 -0.01050 -0.00950 2.03548 A43 1.85923 0.00003 0.00000 0.00533 0.00518 1.86442 A44 1.52590 0.00031 0.00000 0.01327 0.01334 1.53924 A45 1.77618 -0.00014 0.00000 0.00417 0.00561 1.78180 A46 2.24052 -0.00053 0.00000 -0.01486 -0.01450 2.22602 A47 1.88235 0.00072 0.00000 0.01800 0.01614 1.89849 A48 2.05364 -0.00035 0.00000 -0.01593 -0.01531 2.03834 A49 1.81132 -0.00142 0.00000 0.03037 0.02358 1.83490 A50 1.79585 0.00208 0.00000 0.04630 0.04108 1.83693 D1 -0.01255 0.00010 0.00000 0.00943 0.00944 -0.00311 D2 -2.89633 -0.00002 0.00000 0.00368 0.00379 -2.89254 D3 2.87841 0.00022 0.00000 0.01156 0.01148 2.88989 D4 -0.00537 0.00009 0.00000 0.00581 0.00583 0.00045 D5 -0.56359 0.00003 0.00000 -0.00912 -0.00913 -0.57272 D6 2.97665 0.00020 0.00000 0.00743 0.00731 2.98396 D7 1.15267 0.00010 0.00000 -0.00025 -0.00050 1.15218 D8 2.82975 -0.00009 0.00000 -0.01138 -0.01130 2.81845 D9 0.08680 0.00008 0.00000 0.00517 0.00514 0.09194 D10 -1.73717 -0.00001 0.00000 -0.00251 -0.00266 -1.73983 D11 0.59015 -0.00019 0.00000 -0.00587 -0.00586 0.58429 D12 -2.99392 -0.00005 0.00000 0.00298 0.00312 -2.99080 D13 -1.15722 -0.00016 0.00000 0.00108 0.00139 -1.15583 D14 -2.81035 -0.00007 0.00000 -0.00006 -0.00016 -2.81050 D15 -0.11123 0.00007 0.00000 0.00879 0.00882 -0.10241 D16 1.72547 -0.00004 0.00000 0.00689 0.00709 1.73256 D17 -0.55943 0.00012 0.00000 0.00046 0.00052 -0.55891 D18 1.55524 -0.00013 0.00000 -0.00488 -0.00486 1.55038 D19 -2.72769 0.00004 0.00000 -0.00457 -0.00454 -2.73223 D20 3.01301 0.00002 0.00000 -0.00908 -0.00904 3.00397 D21 -1.15550 -0.00024 0.00000 -0.01442 -0.01442 -1.16992 D22 0.84476 -0.00007 0.00000 -0.01411 -0.01410 0.83065 D23 1.22282 0.00001 0.00000 -0.01040 -0.01039 1.21244 D24 -2.94569 -0.00024 0.00000 -0.01574 -0.01576 -2.96146 D25 -0.94543 -0.00008 0.00000 -0.01543 -0.01545 -0.96088 D26 0.96969 -0.00009 0.00000 0.01382 0.01356 0.98324 D27 -3.07212 0.00030 0.00000 0.02019 0.02021 -3.05191 D28 -1.01743 0.00034 0.00000 0.00744 0.00840 -1.00903 D29 -1.15620 0.00012 0.00000 0.01601 0.01585 -1.14035 D30 1.08518 0.00051 0.00000 0.02238 0.02250 1.10769 D31 3.13987 0.00055 0.00000 0.00963 0.01069 -3.13262 D32 3.08105 -0.00008 0.00000 0.01597 0.01561 3.09666 D33 -0.96076 0.00031 0.00000 0.02234 0.02227 -0.93849 D34 1.09393 0.00035 0.00000 0.00959 0.01046 1.10439 D35 0.01296 -0.00001 0.00000 -0.00033 -0.00035 0.01261 D36 2.10927 -0.00002 0.00000 0.00069 0.00065 2.10993 D37 -2.15658 -0.00007 0.00000 0.00131 0.00128 -2.15530 D38 -2.08920 0.00007 0.00000 0.00413 0.00414 -2.08506 D39 0.00712 0.00006 0.00000 0.00515 0.00515 0.01226 D40 2.02445 0.00000 0.00000 0.00577 0.00577 2.03022 D41 2.17379 0.00013 0.00000 0.00500 0.00501 2.17880 D42 -2.01307 0.00012 0.00000 0.00602 0.00601 -2.00706 D43 0.00426 0.00006 0.00000 0.00665 0.00664 0.01090 D44 0.53333 0.00000 0.00000 0.00414 0.00408 0.53742 D45 -2.99442 -0.00015 0.00000 -0.01214 -0.01220 -3.00662 D46 -1.20303 -0.00001 0.00000 -0.01039 -0.01049 -1.21352 D47 -1.57567 0.00007 0.00000 0.00437 0.00437 -1.57130 D48 1.17976 -0.00007 0.00000 -0.01190 -0.01191 1.16785 D49 2.97114 0.00006 0.00000 -0.01016 -0.01020 2.96095 D50 2.71224 -0.00007 0.00000 0.00127 0.00126 2.71350 D51 -0.81552 -0.00021 0.00000 -0.01500 -0.01502 -0.83054 D52 0.97587 -0.00008 0.00000 -0.01326 -0.01331 0.96256 D53 -1.02588 -0.00014 0.00000 0.01410 0.01446 -1.01143 D54 2.99870 0.00031 0.00000 0.02424 0.02411 3.02281 D55 0.94383 0.00061 0.00000 0.03749 0.03650 0.98033 D56 1.09828 -0.00031 0.00000 0.01397 0.01422 1.11251 D57 -1.16032 0.00014 0.00000 0.02412 0.02387 -1.13645 D58 3.06800 0.00044 0.00000 0.03736 0.03627 3.10426 D59 -3.13948 -0.00025 0.00000 0.01328 0.01374 -3.12574 D60 0.88511 0.00019 0.00000 0.02343 0.02339 0.90849 D61 -1.16976 0.00050 0.00000 0.03667 0.03578 -1.13398 D62 2.62955 -0.00075 0.00000 -0.16230 -0.16306 2.46649 D63 -1.50486 -0.00027 0.00000 -0.18260 -0.18169 -1.68655 D64 0.56824 -0.00210 0.00000 -0.17905 -0.17883 0.38942 D65 -2.62220 0.00131 0.00000 0.16450 0.16526 -2.45694 D66 1.52438 0.00172 0.00000 0.17159 0.17095 1.69533 D67 -0.54649 0.00167 0.00000 0.16471 0.16497 -0.38152 D68 0.03003 0.00007 0.00000 -0.01459 -0.01463 0.01540 D69 1.77696 0.00028 0.00000 0.00132 0.00120 1.77816 D70 -1.86549 -0.00009 0.00000 -0.02924 -0.03033 -1.89582 D71 -1.77599 0.00025 0.00000 0.00384 0.00382 -1.77218 D72 -0.02907 0.00046 0.00000 0.01976 0.01965 -0.00942 D73 2.61167 0.00009 0.00000 -0.01081 -0.01188 2.59979 D74 1.92520 0.00059 0.00000 -0.00058 -0.00044 1.92476 D75 -2.61106 0.00080 0.00000 0.01534 0.01540 -2.59566 D76 0.02968 0.00043 0.00000 -0.01523 -0.01614 0.01354 D77 2.28699 -0.00073 0.00000 -0.08439 -0.08587 2.20112 D78 0.31509 -0.00062 0.00000 -0.08541 -0.08692 0.22816 D79 -2.32504 -0.00052 0.00000 -0.09742 -0.09845 -2.42349 D80 -2.32241 0.00158 0.00000 0.10635 0.10682 -2.21559 D81 -0.37008 0.00181 0.00000 0.12042 0.12096 -0.24911 D82 2.33250 0.00138 0.00000 0.09260 0.09225 2.42475 Item Value Threshold Converged? Maximum Force 0.006352 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.295516 0.001800 NO RMS Displacement 0.049951 0.001200 NO Predicted change in Energy=-1.656098D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.625287 1.294448 0.087649 2 6 0 -1.613254 2.706062 0.085911 3 6 0 -1.925627 3.368173 -1.087571 4 6 0 -2.938020 2.788407 -2.053602 5 6 0 -2.945605 1.230903 -2.056978 6 6 0 -1.952200 0.634652 -1.081849 7 1 0 -1.163755 0.752364 0.909048 8 1 0 -1.142112 3.241982 0.905853 9 1 0 -1.781455 4.446334 -1.138259 10 1 0 -3.932858 3.154478 -1.764927 11 1 0 -3.947898 0.874373 -1.781979 12 1 0 -1.821697 -0.445040 -1.135648 13 1 0 -2.765731 0.838805 -3.067036 14 1 0 -2.765261 3.181701 -3.064321 15 6 0 1.767527 2.016155 -1.300580 16 6 0 -0.111701 2.692162 -2.307863 17 6 0 -0.103151 1.307983 -2.299008 18 1 0 2.144630 2.027903 -0.274807 19 1 0 -0.434368 3.337139 -3.114187 20 1 0 -0.423095 0.642011 -3.088605 21 1 0 2.600472 2.009229 -2.026224 22 8 0 0.950014 0.870750 -1.496206 23 8 0 0.947533 3.152494 -1.524454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411667 0.000000 3 C 2.402433 1.383122 0.000000 4 C 2.922351 2.517797 1.514690 0.000000 5 C 2.519266 2.922880 2.558912 1.557526 0.000000 6 C 1.382002 2.401934 2.733657 2.560235 1.514346 7 H 1.086997 2.167150 3.377780 4.008838 3.493035 8 H 2.166981 1.086964 2.145591 3.491331 4.009413 9 H 3.385503 2.134345 1.088938 2.219058 3.540945 10 H 3.495231 3.001207 2.129191 1.098656 2.181767 11 H 3.011062 3.506375 3.284940 2.181091 1.098786 12 H 2.135614 3.386015 3.814932 3.541750 2.218287 13 H 3.385301 3.841345 3.319904 2.204015 1.098323 14 H 3.846581 3.387818 2.155760 1.098217 2.202925 15 C 3.736205 3.718602 3.938617 4.827586 4.837599 16 C 3.159593 2.825775 2.288325 2.839365 3.198317 17 C 2.830762 3.150059 3.005558 3.207548 2.853780 18 H 3.857668 3.835584 4.361639 5.438364 5.451773 19 H 3.980280 3.468235 2.516344 2.773846 3.443869 20 H 3.458256 3.969173 3.700500 3.464549 2.788208 21 H 4.778746 4.764680 4.818026 5.593100 5.600510 22 O 3.052916 3.527295 3.830590 4.370917 3.952217 23 O 3.559581 3.057810 2.914177 3.938284 4.374084 6 7 8 9 10 6 C 0.000000 7 H 2.144568 0.000000 8 H 3.377184 2.489715 0.000000 9 H 3.815922 4.268306 2.457156 0.000000 10 H 3.277061 4.537425 3.863805 2.586530 0.000000 11 H 2.128487 3.874012 4.549995 4.226909 2.280219 12 H 1.088880 2.459155 4.268922 4.891540 4.220133 13 H 2.155106 4.287545 4.918867 4.207523 2.901727 14 H 3.328472 4.924852 4.289584 2.505372 1.747126 15 C 3.974011 3.882272 3.851882 4.304346 5.831448 16 C 3.020579 3.901045 3.419360 2.689456 3.887127 17 C 2.313836 3.424210 3.884704 3.743433 4.285025 18 H 4.401872 3.738171 3.697380 4.691322 6.358104 19 H 3.706434 4.837301 4.082974 2.636143 3.754105 20 H 2.522953 4.067184 4.820014 4.485741 4.514760 21 H 4.848519 4.936085 4.911588 5.092078 6.638093 22 O 2.941137 3.204260 3.971099 4.513741 5.397228 23 O 3.865732 4.017473 3.206402 3.044757 4.886313 11 12 13 14 15 11 H 0.000000 12 H 2.584439 0.000000 13 H 1.746470 2.503941 0.000000 14 H 2.892542 4.214658 2.342898 0.000000 15 C 5.848205 4.355136 5.005692 5.001544 0.000000 16 C 4.277537 3.760347 3.324929 2.802366 2.236762 17 C 3.903514 2.716597 2.810574 3.344152 2.235577 18 H 6.381308 4.752709 5.772533 5.763650 1.092957 19 H 4.492760 4.488226 3.417477 2.336602 3.143645 20 H 3.766365 2.636629 2.350987 3.454904 3.143903 21 H 6.650467 5.135382 5.590110 5.589582 1.104720 22 O 4.906244 3.089286 4.034265 4.647876 1.420757 23 O 5.405683 4.556540 4.639078 4.019563 1.419075 16 17 18 19 20 16 C 0.000000 17 C 1.384234 0.000000 18 H 3.108953 3.109372 0.000000 19 H 1.081788 2.211717 4.053073 0.000000 20 H 2.215772 1.081363 4.053562 2.695273 0.000000 21 H 2.810979 2.806375 1.809862 3.486727 3.484235 22 O 2.259109 1.394569 2.063473 3.258443 2.115062 23 O 1.395569 2.259666 2.063822 2.114473 3.260018 21 22 23 21 H 0.000000 22 O 2.073901 0.000000 23 O 2.071482 2.281920 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 0.830669 0.737976 1.450325 2 6 0 0.811515 -0.673276 1.478667 3 6 0 1.086666 -1.361526 0.310920 4 6 0 2.073734 -0.807782 -0.695732 5 6 0 2.089026 0.749244 -0.732131 6 6 0 1.127096 1.371325 0.258298 7 1 0 0.395689 1.299701 2.273015 8 1 0 0.361483 -1.189279 2.322885 9 1 0 0.935693 -2.439684 0.287108 10 1 0 3.074620 -1.173318 -0.428047 11 1 0 3.100593 1.105812 -0.493547 12 1 0 1.000513 2.450371 0.185531 13 1 0 1.882128 1.121138 -1.744653 14 1 0 1.869991 -1.221150 -1.692575 15 6 0 -2.604264 0.006461 0.175433 16 6 0 -0.758213 -0.701005 -0.870842 17 6 0 -0.759566 0.683083 -0.890904 18 1 0 -2.951746 0.018285 1.211614 19 1 0 -0.462121 -1.364504 -1.672319 20 1 0 -0.459143 1.330590 -1.703201 21 1 0 -3.457701 0.002889 -0.526021 22 8 0 -1.786988 1.142916 -0.067630 23 8 0 -1.796759 -1.138897 -0.047868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9592937 0.9978488 0.9256610 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 649.1768140780 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\endo_TS_03_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.012850 0.001775 -0.003482 Ang= -1.54 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=164757679. 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) = -500.490489945 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 -0.000063101 0.000091775 -0.000056976 2 6 0.000111842 -0.000016838 -0.000063728 3 6 -0.000158417 0.000010645 0.000210575 4 6 0.000053741 -0.000047149 -0.000027272 5 6 -0.000083667 -0.000118991 -0.000007760 6 6 0.000242983 0.000171959 -0.000118786 7 1 -0.000043503 0.000001392 0.000014635 8 1 -0.000031414 0.000008227 0.000011465 9 1 0.000025478 -0.000006711 -0.000091890 10 1 0.000001343 -0.000028619 0.000032325 11 1 -0.000008890 -0.000016435 -0.000037281 12 1 -0.000009920 -0.000010514 0.000165219 13 1 0.000037488 0.000016669 -0.000012329 14 1 -0.000040501 0.000046210 -0.000003129 15 6 -0.000767259 -0.000383422 -0.000539502 16 6 0.000420716 -0.000499775 0.000213473 17 6 0.000049093 0.000150355 0.000651258 18 1 -0.000433119 0.000041631 0.000018876 19 1 -0.000082236 0.000107643 0.000135183 20 1 -0.000065537 0.000026626 0.000015676 21 1 0.000449242 -0.000168949 0.000298628 22 8 0.000349589 0.000216907 -0.000677813 23 8 0.000046050 0.000407363 -0.000130848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767259 RMS 0.000228234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583185 RMS 0.000116994 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 6 7 8 9 10 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03808 0.00059 0.00337 0.00453 0.00628 Eigenvalues --- 0.01311 0.01408 0.01454 0.01592 0.02222 Eigenvalues --- 0.02322 0.02447 0.02685 0.03130 0.03315 Eigenvalues --- 0.03559 0.04067 0.04312 0.04560 0.04975 Eigenvalues --- 0.05130 0.05373 0.06473 0.06711 0.07445 Eigenvalues --- 0.07460 0.07960 0.08441 0.08758 0.09055 Eigenvalues --- 0.09993 0.10064 0.10613 0.11158 0.11790 Eigenvalues --- 0.11858 0.12650 0.14409 0.18350 0.18733 Eigenvalues --- 0.23461 0.25447 0.25661 0.25846 0.28516 Eigenvalues --- 0.28994 0.29860 0.30362 0.31507 0.31898 Eigenvalues --- 0.31983 0.32760 0.33997 0.35279 0.35292 Eigenvalues --- 0.35965 0.36064 0.37128 0.38913 0.39170 Eigenvalues --- 0.41346 0.41439 0.43644 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56583 -0.56466 -0.17348 0.17271 0.15454 D82 R21 D11 D5 D14 1 -0.15320 0.12258 0.11768 -0.11719 0.11351 RFO step: Lambda0=1.190738080D-07 Lambda=-1.20803830D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01481860 RMS(Int)= 0.00021145 Iteration 2 RMS(Cart)= 0.00026358 RMS(Int)= 0.00004662 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66766 -0.00007 0.00000 -0.00051 -0.00050 2.66716 R2 2.61160 -0.00003 0.00000 0.00121 0.00122 2.61282 R3 2.05413 -0.00001 0.00000 0.00003 0.00003 2.05416 R4 2.61372 -0.00008 0.00000 -0.00087 -0.00087 2.61286 R5 2.05406 0.00000 0.00000 0.00010 0.00010 2.05416 R6 2.86235 0.00001 0.00000 -0.00005 -0.00004 2.86230 R7 2.05779 0.00000 0.00000 -0.00002 -0.00002 2.05778 R8 4.32431 0.00007 0.00000 0.02073 0.02073 4.34503 R9 2.94330 -0.00002 0.00000 0.00035 0.00036 2.94366 R10 2.07616 0.00000 0.00000 0.00010 0.00010 2.07626 R11 2.07533 0.00001 0.00000 0.00019 0.00019 2.07552 R12 2.86170 0.00000 0.00000 0.00050 0.00051 2.86221 R13 2.07641 0.00000 0.00000 -0.00012 -0.00012 2.07629 R14 2.07553 0.00001 0.00000 -0.00001 -0.00001 2.07552 R15 2.05768 0.00000 0.00000 0.00011 0.00011 2.05779 R16 4.37252 -0.00008 0.00000 -0.02408 -0.02409 4.34842 R17 2.06539 -0.00013 0.00000 0.00024 0.00024 2.06563 R18 2.08762 0.00014 0.00000 0.00052 0.00052 2.08814 R19 2.68484 -0.00058 0.00000 -0.00378 -0.00380 2.68104 R20 2.68166 0.00002 0.00000 0.00249 0.00251 2.68417 R21 2.61582 -0.00012 0.00000 -0.00127 -0.00130 2.61452 R22 2.04428 -0.00001 0.00000 -0.00051 -0.00051 2.04377 R23 2.63724 -0.00021 0.00000 -0.00333 -0.00330 2.63394 R24 2.04348 -0.00001 0.00000 0.00023 0.00023 2.04371 R25 2.63535 -0.00055 0.00000 -0.00221 -0.00223 2.63312 A1 2.06960 0.00002 0.00000 -0.00049 -0.00048 2.06912 A2 2.08977 -0.00001 0.00000 0.00031 0.00030 2.09008 A3 2.09649 0.00000 0.00000 0.00012 0.00012 2.09661 A4 2.06896 -0.00002 0.00000 0.00003 0.00003 2.06898 A5 2.08954 0.00001 0.00000 0.00062 0.00061 2.09015 A6 2.09656 0.00001 0.00000 0.00013 0.00013 2.09669 A7 2.10462 0.00002 0.00000 0.00172 0.00170 2.10631 A8 2.07552 0.00001 0.00000 0.00132 0.00132 2.07684 A9 1.70318 -0.00002 0.00000 -0.00537 -0.00537 1.69781 A10 2.02392 -0.00002 0.00000 -0.00027 -0.00027 2.02366 A11 1.64751 -0.00001 0.00000 -0.00319 -0.00319 1.64432 A12 1.73425 0.00001 0.00000 0.00209 0.00210 1.73635 A13 1.96860 0.00000 0.00000 0.00062 0.00061 1.96921 A14 1.88611 -0.00001 0.00000 -0.00009 -0.00009 1.88602 A15 1.92276 0.00000 0.00000 -0.00027 -0.00027 1.92249 A16 1.90642 -0.00001 0.00000 -0.00053 -0.00052 1.90589 A17 1.93573 0.00001 0.00000 0.00083 0.00083 1.93656 A18 1.83893 0.00000 0.00000 -0.00068 -0.00068 1.83826 A19 1.97049 -0.00005 0.00000 -0.00128 -0.00130 1.96920 A20 1.90537 0.00000 0.00000 0.00039 0.00039 1.90577 A21 1.93712 0.00002 0.00000 -0.00044 -0.00043 1.93669 A22 1.88543 0.00003 0.00000 0.00053 0.00053 1.88597 A23 1.92217 0.00000 0.00000 0.00041 0.00041 1.92258 A24 1.83767 -0.00001 0.00000 0.00056 0.00055 1.83822 A25 2.10844 0.00002 0.00000 -0.00195 -0.00199 2.10645 A26 2.07928 -0.00003 0.00000 -0.00254 -0.00256 2.07672 A27 1.68825 0.00002 0.00000 0.00854 0.00854 1.69679 A28 2.02330 -0.00001 0.00000 0.00044 0.00044 2.02374 A29 1.64177 0.00001 0.00000 0.00245 0.00244 1.64421 A30 1.73836 0.00001 0.00000 -0.00110 -0.00108 1.73728 A31 1.93521 -0.00005 0.00000 -0.00356 -0.00356 1.93165 A32 1.91391 -0.00023 0.00000 -0.00147 -0.00142 1.91250 A33 1.91647 -0.00030 0.00000 -0.00612 -0.00605 1.91041 A34 1.91596 0.00000 0.00000 0.00220 0.00223 1.91819 A35 1.91461 0.00031 0.00000 0.00507 0.00510 1.91971 A36 1.86644 0.00028 0.00000 0.00417 0.00393 1.87037 A37 1.87223 0.00001 0.00000 -0.00335 -0.00340 1.86883 A38 1.55571 -0.00005 0.00000 -0.00900 -0.00898 1.54673 A39 1.77711 -0.00009 0.00000 0.00377 0.00387 1.78097 A40 2.21780 0.00002 0.00000 0.00281 0.00280 2.22060 A41 1.89817 0.00009 0.00000 0.00228 0.00220 1.90037 A42 2.03548 -0.00004 0.00000 0.00001 0.00004 2.03551 A43 1.86442 -0.00001 0.00000 0.00377 0.00374 1.86816 A44 1.53924 0.00002 0.00000 0.00640 0.00643 1.54567 A45 1.78180 -0.00003 0.00000 0.00044 0.00050 1.78229 A46 2.22602 0.00000 0.00000 -0.00438 -0.00439 2.22164 A47 1.89849 0.00006 0.00000 0.00130 0.00119 1.89968 A48 2.03834 -0.00006 0.00000 -0.00284 -0.00281 2.03552 A49 1.83490 -0.00004 0.00000 0.00700 0.00665 1.84155 A50 1.83693 -0.00036 0.00000 0.00332 0.00308 1.84001 D1 -0.00311 0.00003 0.00000 0.00303 0.00302 -0.00009 D2 -2.89254 0.00000 0.00000 -0.00039 -0.00038 -2.89292 D3 2.88989 0.00003 0.00000 0.00279 0.00278 2.89266 D4 0.00045 0.00001 0.00000 -0.00063 -0.00063 -0.00018 D5 -0.57272 -0.00003 0.00000 -0.00719 -0.00718 -0.57990 D6 2.98396 0.00002 0.00000 0.00382 0.00380 2.98775 D7 1.15218 0.00000 0.00000 0.00061 0.00058 1.15275 D8 2.81845 -0.00004 0.00000 -0.00697 -0.00696 2.81149 D9 0.09194 0.00001 0.00000 0.00403 0.00402 0.09596 D10 -1.73983 -0.00001 0.00000 0.00082 0.00080 -1.73904 D11 0.58429 -0.00002 0.00000 -0.00403 -0.00403 0.58027 D12 -2.99080 0.00001 0.00000 0.00311 0.00312 -2.98768 D13 -1.15583 0.00000 0.00000 0.00268 0.00270 -1.15313 D14 -2.81050 0.00001 0.00000 -0.00053 -0.00053 -2.81104 D15 -0.10241 0.00003 0.00000 0.00661 0.00661 -0.09580 D16 1.73256 0.00003 0.00000 0.00618 0.00620 1.73876 D17 -0.55891 0.00001 0.00000 0.00889 0.00889 -0.55002 D18 1.55038 0.00000 0.00000 0.00855 0.00856 1.55893 D19 -2.73223 -0.00001 0.00000 0.00755 0.00756 -2.72467 D20 3.00397 -0.00003 0.00000 0.00159 0.00159 3.00556 D21 -1.16992 -0.00004 0.00000 0.00126 0.00126 -1.16867 D22 0.83065 -0.00004 0.00000 0.00026 0.00026 0.83091 D23 1.21244 -0.00002 0.00000 0.00093 0.00092 1.21336 D24 -2.96146 -0.00003 0.00000 0.00060 0.00059 -2.96087 D25 -0.96088 -0.00004 0.00000 -0.00040 -0.00041 -0.96129 D26 0.98324 0.00005 0.00000 0.01267 0.01263 0.99588 D27 -3.05191 0.00005 0.00000 0.01143 0.01145 -3.04045 D28 -1.00903 -0.00001 0.00000 0.00974 0.00978 -0.99925 D29 -1.14035 0.00003 0.00000 0.01248 0.01244 -1.12790 D30 1.10769 0.00003 0.00000 0.01124 0.01126 1.11895 D31 -3.13262 -0.00003 0.00000 0.00955 0.00959 -3.12303 D32 3.09666 0.00005 0.00000 0.01312 0.01308 3.10974 D33 -0.93849 0.00005 0.00000 0.01188 0.01190 -0.92659 D34 1.10439 -0.00001 0.00000 0.01019 0.01023 1.11461 D35 0.01261 -0.00001 0.00000 -0.01214 -0.01214 0.00046 D36 2.10993 0.00000 0.00000 -0.01204 -0.01204 2.09789 D37 -2.15530 0.00000 0.00000 -0.01139 -0.01138 -2.16668 D38 -2.08506 0.00000 0.00000 -0.01206 -0.01206 -2.09712 D39 0.01226 0.00001 0.00000 -0.01196 -0.01196 0.00030 D40 2.03022 0.00001 0.00000 -0.01131 -0.01130 2.01892 D41 2.17880 0.00000 0.00000 -0.01141 -0.01141 2.16740 D42 -2.00706 0.00001 0.00000 -0.01130 -0.01130 -2.01836 D43 0.01090 0.00001 0.00000 -0.01065 -0.01065 0.00025 D44 0.53742 0.00001 0.00000 0.01182 0.01181 0.54923 D45 -3.00662 -0.00005 0.00000 0.00049 0.00049 -3.00613 D46 -1.21352 -0.00003 0.00000 0.00059 0.00061 -1.21291 D47 -1.57130 0.00002 0.00000 0.01178 0.01177 -1.55953 D48 1.16785 -0.00004 0.00000 0.00045 0.00045 1.16830 D49 2.96095 -0.00002 0.00000 0.00055 0.00057 2.96152 D50 2.71350 0.00001 0.00000 0.01061 0.01060 2.72410 D51 -0.83054 -0.00005 0.00000 -0.00071 -0.00072 -0.83126 D52 0.96256 -0.00003 0.00000 -0.00061 -0.00060 0.96196 D53 -1.01143 0.00005 0.00000 0.01352 0.01356 -0.99787 D54 3.02281 0.00004 0.00000 0.01510 0.01509 3.03790 D55 0.98033 0.00010 0.00000 0.01654 0.01648 0.99681 D56 1.11251 0.00007 0.00000 0.01331 0.01336 1.12586 D57 -1.13645 0.00007 0.00000 0.01489 0.01489 -1.12156 D58 3.10426 0.00012 0.00000 0.01634 0.01628 3.12054 D59 -3.12574 0.00007 0.00000 0.01413 0.01418 -3.11157 D60 0.90849 0.00006 0.00000 0.01571 0.01571 0.92420 D61 -1.13398 0.00012 0.00000 0.01716 0.01710 -1.11688 D62 2.46649 -0.00036 0.00000 -0.04729 -0.04733 2.41916 D63 -1.68655 -0.00057 0.00000 -0.05125 -0.05124 -1.73779 D64 0.38942 -0.00004 0.00000 -0.04158 -0.04159 0.34782 D65 -2.45694 0.00032 0.00000 0.03680 0.03683 -2.42011 D66 1.69533 0.00039 0.00000 0.04191 0.04189 1.73722 D67 -0.38152 0.00005 0.00000 0.03411 0.03409 -0.34743 D68 0.01540 -0.00003 0.00000 -0.01425 -0.01426 0.00114 D69 1.77816 -0.00001 0.00000 -0.00450 -0.00452 1.77364 D70 -1.89582 -0.00002 0.00000 -0.01710 -0.01711 -1.91294 D71 -1.77218 0.00002 0.00000 -0.00070 -0.00068 -1.77285 D72 -0.00942 0.00005 0.00000 0.00906 0.00906 -0.00035 D73 2.59979 0.00004 0.00000 -0.00355 -0.00353 2.59625 D74 1.92476 -0.00009 0.00000 -0.01047 -0.01044 1.91432 D75 -2.59566 -0.00007 0.00000 -0.00072 -0.00070 -2.59636 D76 0.01354 -0.00008 0.00000 -0.01332 -0.01329 0.00025 D77 2.20112 -0.00004 0.00000 -0.01432 -0.01436 2.18676 D78 0.22816 -0.00004 0.00000 -0.01315 -0.01315 0.21501 D79 -2.42349 -0.00016 0.00000 -0.02267 -0.02264 -2.44613 D80 -2.21559 0.00009 0.00000 0.02840 0.02849 -2.18710 D81 -0.24911 0.00009 0.00000 0.03332 0.03336 -0.21575 D82 2.42475 0.00010 0.00000 0.02154 0.02156 2.44631 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.083042 0.001800 NO RMS Displacement 0.014849 0.001200 NO Predicted change in Energy=-6.168918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612524 1.301432 0.085696 2 6 0 -1.610099 2.712829 0.084220 3 6 0 -1.932082 3.372843 -1.087303 4 6 0 -2.940620 2.785905 -2.052999 5 6 0 -2.943067 1.228191 -2.051545 6 6 0 -1.936851 0.639925 -1.084317 7 1 0 -1.146009 0.762051 0.906082 8 1 0 -1.141894 3.252391 0.903525 9 1 0 -1.793175 4.451554 -1.140703 10 1 0 -3.937363 3.149061 -1.767024 11 1 0 -3.941091 0.868829 -1.765180 12 1 0 -1.801646 -0.439387 -1.135191 13 1 0 -2.771629 0.834018 -3.062257 14 1 0 -2.768196 3.177521 -3.064535 15 6 0 1.760820 2.002908 -1.295584 16 6 0 -0.109330 2.694902 -2.313972 17 6 0 -0.110126 1.311357 -2.312020 18 1 0 2.100685 2.005299 -0.256683 19 1 0 -0.435875 3.348318 -3.111528 20 1 0 -0.437438 0.655199 -3.106959 21 1 0 2.622101 2.000020 -1.987825 22 8 0 0.950458 0.861810 -1.528057 23 8 0 0.952047 3.146490 -1.531486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411400 0.000000 3 C 2.401830 1.382664 0.000000 4 C 2.922587 2.518597 1.514666 0.000000 5 C 2.518632 2.922747 2.559568 1.557717 0.000000 6 C 1.382646 2.401912 2.732925 2.559517 1.514615 7 H 1.087015 2.167111 3.377534 4.009087 3.492029 8 H 2.167159 1.087016 2.145297 3.491999 4.009246 9 H 3.385257 2.134742 1.088928 2.218851 3.541463 10 H 3.500169 3.005588 2.129143 1.098709 2.181587 11 H 3.005846 3.500591 3.281116 2.181504 1.098725 12 H 2.134662 3.385280 3.814762 3.541489 2.218865 13 H 3.386976 3.844399 3.324292 2.203865 1.098318 14 H 3.844378 3.387003 2.155617 1.098317 2.203774 15 C 3.712069 3.710922 3.944316 4.826002 4.826823 16 C 3.155908 2.829126 2.299292 2.844748 3.201590 17 C 2.829548 3.155314 3.011508 3.202043 2.846106 18 H 3.794809 3.792984 4.338585 5.408406 5.409701 19 H 3.974479 3.463445 2.517285 2.776785 3.450292 20 H 3.462873 3.973990 3.701157 3.452051 2.778560 21 H 4.766505 4.765814 4.841092 5.618339 5.618797 22 O 3.060448 3.547134 3.848193 4.372435 3.945607 23 O 3.549161 3.059928 2.926898 3.943964 4.372900 6 7 8 9 10 6 C 0.000000 7 H 2.145235 0.000000 8 H 3.377640 2.490345 0.000000 9 H 3.814753 4.268559 2.457851 0.000000 10 H 3.280839 4.542573 3.867448 2.585789 0.000000 11 H 2.129072 3.867755 4.543001 4.223675 2.280236 12 H 1.088936 2.457663 4.268590 4.890952 4.223442 13 H 2.155638 4.289002 4.922600 4.211450 2.897583 14 H 3.324424 4.922580 4.289052 2.504986 1.746796 15 C 3.946534 3.851846 3.850069 4.318650 5.831398 16 C 3.012444 3.896071 3.424802 2.701429 3.893488 17 C 2.301087 3.425051 3.895110 3.750396 4.280411 18 H 4.341765 3.665886 3.662736 4.682713 6.328297 19 H 3.701069 4.830555 4.077783 2.635060 3.756036 20 H 2.517847 4.076517 4.829663 4.485142 4.501583 21 H 4.842544 4.909778 4.908767 5.120771 6.663004 22 O 2.929623 3.214057 4.000675 4.534735 5.401797 23 O 3.850788 4.003640 3.213266 3.064661 4.895080 11 12 13 14 15 11 H 0.000000 12 H 2.585641 0.000000 13 H 1.746786 2.505197 0.000000 14 H 2.897251 4.211723 2.343507 0.000000 15 C 5.832533 4.322232 5.003052 5.002088 0.000000 16 C 4.279965 3.751963 3.333265 2.804610 2.239069 17 C 3.895017 2.703936 2.806120 3.333794 2.238709 18 H 6.330101 4.687905 5.743048 5.741441 1.093083 19 H 4.499672 4.485303 3.432183 2.339038 3.151705 20 H 3.757871 2.635726 2.341458 3.434580 3.151148 21 H 6.663682 5.123205 5.621948 5.621487 1.104994 22 O 4.897297 3.069451 4.025975 4.642377 1.418744 23 O 5.402328 4.538545 4.642904 4.023855 1.420403 16 17 18 19 20 16 C 0.000000 17 C 1.383546 0.000000 18 H 3.097120 3.097362 0.000000 19 H 1.081517 2.212360 4.048206 0.000000 20 H 2.212887 1.081483 4.048322 2.693123 0.000000 21 H 2.837243 2.836269 1.807969 3.525881 3.524455 22 O 2.258548 1.393387 2.060821 3.257609 2.112315 23 O 1.393821 2.259460 2.060779 2.112722 3.258729 21 22 23 21 H 0.000000 22 O 2.073957 0.000000 23 O 2.076469 2.284683 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 0.817975 0.707436 1.465080 2 6 0 0.816507 -0.703963 1.466574 3 6 0 1.102848 -1.366194 0.287076 4 6 0 2.080854 -0.780606 -0.710324 5 6 0 2.082239 0.777110 -0.712140 6 6 0 1.105768 1.366727 0.284310 7 1 0 0.376478 1.248213 2.298292 8 1 0 0.374053 -1.242130 2.300969 9 1 0 0.963133 -2.445103 0.240176 10 1 0 3.086162 -1.142525 -0.454335 11 1 0 3.088326 1.137708 -0.457282 12 1 0 0.968298 2.445844 0.235397 13 1 0 1.879580 1.169077 -1.717920 14 1 0 1.877741 -1.174428 -1.715286 15 6 0 -2.595678 0.000919 0.189437 16 6 0 -0.757176 -0.691974 -0.884454 17 6 0 -0.757303 0.691572 -0.885364 18 1 0 -2.903494 0.000460 1.238284 19 1 0 -0.454801 -1.346829 -1.690316 20 1 0 -0.455010 1.346294 -1.691319 21 1 0 -3.477803 0.001817 -0.476044 22 8 0 -1.793643 1.142056 -0.070140 23 8 0 -1.793715 -1.142626 -0.068833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9567745 0.9989340 0.9269610 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 649.2738695165 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\endo_TS_03_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.009121 0.000178 -0.002460 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=164757679. 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) = -500.490563970 A.U. after 11 cycles NFock= 11 Conv=0.69D-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 -0.000005072 0.000005702 0.000012582 2 6 -0.000024781 -0.000004206 0.000034178 3 6 -0.000034891 0.000002134 -0.000055247 4 6 0.000011849 -0.000018777 -0.000006161 5 6 0.000015571 0.000034066 0.000003107 6 6 -0.000008266 -0.000007650 0.000028530 7 1 -0.000000472 -0.000004605 0.000007225 8 1 0.000010405 -0.000001647 -0.000001722 9 1 -0.000001224 -0.000000079 -0.000007978 10 1 -0.000004943 -0.000014168 0.000010872 11 1 0.000004984 0.000003923 0.000004491 12 1 0.000010458 0.000003769 -0.000028135 13 1 0.000001992 0.000009649 0.000000298 14 1 -0.000009698 -0.000006243 0.000004227 15 6 0.000307213 0.000556788 0.000754163 16 6 -0.000238131 0.000278167 0.000039339 17 6 -0.000257598 -0.000036342 0.000001960 18 1 0.000062280 -0.000083388 0.000087267 19 1 0.000013280 0.000046867 0.000031717 20 1 0.000011605 -0.000010780 0.000007856 21 1 -0.000136590 0.000170875 0.000006146 22 8 -0.000040648 -0.000641595 -0.000324642 23 8 0.000312674 -0.000282458 -0.000610075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754163 RMS 0.000183600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000642083 RMS 0.000082810 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 5 6 7 8 9 10 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03805 0.00052 0.00320 0.00341 0.00442 Eigenvalues --- 0.01311 0.01407 0.01454 0.01590 0.02218 Eigenvalues --- 0.02323 0.02448 0.02684 0.03129 0.03316 Eigenvalues --- 0.03559 0.04067 0.04312 0.04560 0.04975 Eigenvalues --- 0.05131 0.05373 0.06473 0.06712 0.07445 Eigenvalues --- 0.07460 0.07956 0.08441 0.08755 0.09054 Eigenvalues --- 0.09981 0.10051 0.10611 0.11165 0.11791 Eigenvalues --- 0.11860 0.12665 0.14411 0.18357 0.18735 Eigenvalues --- 0.23546 0.25455 0.25759 0.25847 0.28516 Eigenvalues --- 0.29137 0.29861 0.30363 0.31508 0.31897 Eigenvalues --- 0.32016 0.32751 0.33994 0.35280 0.35292 Eigenvalues --- 0.35966 0.36064 0.37162 0.38913 0.39173 Eigenvalues --- 0.41348 0.41459 0.43645 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 0.56659 0.56397 0.17364 -0.17290 -0.15246 D82 R21 D11 D5 D14 1 0.15188 -0.12252 -0.11811 0.11695 -0.11381 RFO step: Lambda0=2.628706641D-08 Lambda=-3.93116212D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00976381 RMS(Int)= 0.00011678 Iteration 2 RMS(Cart)= 0.00014053 RMS(Int)= 0.00003762 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66716 0.00002 0.00000 0.00000 0.00000 2.66716 R2 2.61282 0.00001 0.00000 0.00020 0.00019 2.61301 R3 2.05416 0.00001 0.00000 0.00010 0.00010 2.05426 R4 2.61286 0.00005 0.00000 0.00023 0.00023 2.61308 R5 2.05416 0.00000 0.00000 0.00010 0.00010 2.05426 R6 2.86230 -0.00001 0.00000 -0.00008 -0.00008 2.86223 R7 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34503 0.00002 0.00000 0.00215 0.00215 4.34718 R9 2.94366 -0.00002 0.00000 -0.00019 -0.00016 2.94349 R10 2.07626 0.00000 0.00000 0.00003 0.00003 2.07629 R11 2.07552 -0.00001 0.00000 -0.00001 -0.00001 2.07551 R12 2.86221 0.00000 0.00000 0.00000 0.00001 2.86222 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R15 2.05779 0.00000 0.00000 -0.00002 -0.00002 2.05777 R16 4.34842 -0.00001 0.00000 -0.00035 -0.00035 4.34807 R17 2.06563 0.00010 0.00000 0.00074 0.00074 2.06637 R18 2.08814 -0.00011 0.00000 -0.00077 -0.00077 2.08736 R19 2.68104 0.00064 0.00000 0.00392 0.00391 2.68495 R20 2.68417 -0.00009 0.00000 -0.00011 -0.00012 2.68405 R21 2.61452 0.00015 0.00000 -0.00006 -0.00006 2.61446 R22 2.04377 0.00000 0.00000 -0.00018 -0.00018 2.04359 R23 2.63394 0.00004 0.00000 -0.00164 -0.00164 2.63230 R24 2.04371 0.00000 0.00000 -0.00012 -0.00012 2.04359 R25 2.63312 0.00029 0.00000 -0.00070 -0.00070 2.63242 A1 2.06912 -0.00001 0.00000 -0.00015 -0.00014 2.06898 A2 2.09008 0.00001 0.00000 0.00013 0.00013 2.09020 A3 2.09661 0.00000 0.00000 0.00004 0.00003 2.09665 A4 2.06898 0.00002 0.00000 -0.00010 -0.00009 2.06890 A5 2.09015 -0.00001 0.00000 0.00007 0.00006 2.09022 A6 2.09669 -0.00001 0.00000 0.00003 0.00002 2.09671 A7 2.10631 -0.00002 0.00000 -0.00037 -0.00037 2.10594 A8 2.07684 0.00000 0.00000 0.00008 0.00007 2.07691 A9 1.69781 0.00000 0.00000 0.00058 0.00059 1.69841 A10 2.02366 0.00002 0.00000 0.00008 0.00010 2.02375 A11 1.64432 0.00001 0.00000 0.00005 0.00004 1.64435 A12 1.73635 -0.00001 0.00000 -0.00016 -0.00016 1.73619 A13 1.96921 0.00000 0.00000 -0.00005 -0.00005 1.96916 A14 1.88602 0.00000 0.00000 -0.00012 -0.00012 1.88590 A15 1.92249 0.00001 0.00000 0.00031 0.00031 1.92280 A16 1.90589 -0.00001 0.00000 -0.00029 -0.00029 1.90560 A17 1.93656 0.00000 0.00000 0.00009 0.00009 1.93665 A18 1.83826 0.00000 0.00000 0.00006 0.00006 1.83831 A19 1.96920 0.00003 0.00000 -0.00001 -0.00001 1.96919 A20 1.90577 -0.00001 0.00000 -0.00015 -0.00015 1.90561 A21 1.93669 -0.00002 0.00000 -0.00002 -0.00002 1.93667 A22 1.88597 -0.00002 0.00000 0.00008 0.00008 1.88605 A23 1.92258 0.00000 0.00000 0.00010 0.00010 1.92268 A24 1.83822 0.00001 0.00000 0.00000 0.00000 1.83822 A25 2.10645 -0.00002 0.00000 -0.00020 -0.00021 2.10624 A26 2.07672 0.00002 0.00000 0.00026 0.00025 2.07697 A27 1.69679 0.00002 0.00000 0.00133 0.00133 1.69813 A28 2.02374 0.00000 0.00000 -0.00009 -0.00008 2.02366 A29 1.64421 0.00000 0.00000 -0.00031 -0.00032 1.64389 A30 1.73728 -0.00002 0.00000 -0.00101 -0.00101 1.73627 A31 1.93165 0.00002 0.00000 -0.00098 -0.00099 1.93066 A32 1.91250 0.00009 0.00000 -0.00044 -0.00039 1.91211 A33 1.91041 0.00025 0.00000 0.00232 0.00236 1.91278 A34 1.91819 0.00006 0.00000 -0.00020 -0.00015 1.91804 A35 1.91971 -0.00025 0.00000 -0.00223 -0.00217 1.91754 A36 1.87037 -0.00017 0.00000 0.00163 0.00142 1.87179 A37 1.86883 -0.00002 0.00000 -0.00026 -0.00026 1.86857 A38 1.54673 0.00001 0.00000 -0.00036 -0.00037 1.54636 A39 1.78097 0.00008 0.00000 0.00294 0.00298 1.78395 A40 2.22060 0.00003 0.00000 0.00037 0.00038 2.22099 A41 1.90037 -0.00006 0.00000 0.00081 0.00074 1.90111 A42 2.03551 0.00000 0.00000 -0.00238 -0.00234 2.03317 A43 1.86816 0.00000 0.00000 0.00007 0.00007 1.86822 A44 1.54567 0.00002 0.00000 0.00019 0.00019 1.54586 A45 1.78229 0.00001 0.00000 0.00168 0.00173 1.78403 A46 2.22164 -0.00003 0.00000 -0.00050 -0.00049 2.22115 A47 1.89968 0.00002 0.00000 0.00179 0.00172 1.90140 A48 2.03552 -0.00001 0.00000 -0.00240 -0.00237 2.03315 A49 1.84155 -0.00003 0.00000 0.00457 0.00432 1.84587 A50 1.84001 0.00032 0.00000 0.00662 0.00638 1.84639 D1 -0.00009 0.00000 0.00000 0.00027 0.00027 0.00019 D2 -2.89292 0.00000 0.00000 0.00027 0.00028 -2.89265 D3 2.89266 0.00000 0.00000 0.00036 0.00035 2.89302 D4 -0.00018 0.00001 0.00000 0.00036 0.00036 0.00018 D5 -0.57990 0.00001 0.00000 -0.00079 -0.00079 -0.58070 D6 2.98775 0.00000 0.00000 -0.00069 -0.00069 2.98706 D7 1.15275 0.00001 0.00000 -0.00037 -0.00038 1.15237 D8 2.81149 0.00000 0.00000 -0.00089 -0.00089 2.81060 D9 0.09596 0.00000 0.00000 -0.00079 -0.00079 0.09518 D10 -1.73904 0.00000 0.00000 -0.00047 -0.00048 -1.73951 D11 0.58027 0.00000 0.00000 0.00088 0.00088 0.58114 D12 -2.98768 0.00000 0.00000 0.00035 0.00035 -2.98732 D13 -1.15313 -0.00001 0.00000 0.00054 0.00055 -1.15257 D14 -2.81104 0.00000 0.00000 0.00088 0.00088 -2.81016 D15 -0.09580 0.00000 0.00000 0.00035 0.00035 -0.09544 D16 1.73876 -0.00001 0.00000 0.00054 0.00055 1.73931 D17 -0.55002 0.00000 0.00000 -0.00147 -0.00147 -0.55149 D18 1.55893 -0.00001 0.00000 -0.00195 -0.00195 1.55698 D19 -2.72467 0.00000 0.00000 -0.00179 -0.00179 -2.72646 D20 3.00556 0.00000 0.00000 -0.00096 -0.00096 3.00460 D21 -1.16867 -0.00001 0.00000 -0.00144 -0.00144 -1.17011 D22 0.83091 0.00000 0.00000 -0.00128 -0.00128 0.82964 D23 1.21336 0.00001 0.00000 -0.00082 -0.00082 1.21254 D24 -2.96087 -0.00001 0.00000 -0.00130 -0.00130 -2.96217 D25 -0.96129 0.00000 0.00000 -0.00114 -0.00114 -0.96243 D26 0.99588 -0.00001 0.00000 0.00017 0.00016 0.99604 D27 -3.04045 0.00001 0.00000 0.00038 0.00038 -3.04008 D28 -0.99925 0.00003 0.00000 -0.00190 -0.00186 -1.00111 D29 -1.12790 0.00001 0.00000 0.00044 0.00044 -1.12747 D30 1.11895 0.00003 0.00000 0.00065 0.00066 1.11961 D31 -3.12303 0.00004 0.00000 -0.00163 -0.00159 -3.12462 D32 3.10974 -0.00001 0.00000 0.00037 0.00036 3.11010 D33 -0.92659 0.00001 0.00000 0.00058 0.00058 -0.92602 D34 1.11461 0.00003 0.00000 -0.00170 -0.00167 1.11295 D35 0.00046 0.00000 0.00000 0.00091 0.00090 0.00137 D36 2.09789 0.00000 0.00000 0.00090 0.00089 2.09878 D37 -2.16668 0.00000 0.00000 0.00079 0.00079 -2.16589 D38 -2.09712 0.00001 0.00000 0.00129 0.00129 -2.09583 D39 0.00030 0.00000 0.00000 0.00128 0.00128 0.00158 D40 2.01892 0.00000 0.00000 0.00118 0.00118 2.02010 D41 2.16740 0.00001 0.00000 0.00134 0.00134 2.16874 D42 -2.01836 0.00001 0.00000 0.00133 0.00133 -2.01703 D43 0.00025 0.00000 0.00000 0.00123 0.00123 0.00149 D44 0.54923 0.00000 0.00000 0.00016 0.00015 0.54938 D45 -3.00613 0.00001 0.00000 0.00014 0.00014 -3.00600 D46 -1.21291 -0.00001 0.00000 -0.00118 -0.00118 -1.21410 D47 -1.55953 0.00000 0.00000 0.00030 0.00030 -1.55923 D48 1.16830 0.00001 0.00000 0.00028 0.00028 1.16858 D49 2.96152 -0.00001 0.00000 -0.00104 -0.00104 2.96048 D50 2.72410 0.00000 0.00000 0.00020 0.00020 2.72430 D51 -0.83126 0.00001 0.00000 0.00019 0.00018 -0.83107 D52 0.96196 -0.00001 0.00000 -0.00113 -0.00113 0.96083 D53 -0.99787 -0.00001 0.00000 0.00069 0.00070 -0.99717 D54 3.03790 0.00002 0.00000 0.00114 0.00114 3.03903 D55 0.99681 0.00002 0.00000 0.00342 0.00338 1.00020 D56 1.12586 -0.00002 0.00000 0.00064 0.00065 1.12651 D57 -1.12156 0.00000 0.00000 0.00109 0.00108 -1.12047 D58 3.12054 0.00001 0.00000 0.00338 0.00333 3.12388 D59 -3.11157 -0.00002 0.00000 0.00031 0.00032 -3.11124 D60 0.92420 0.00000 0.00000 0.00076 0.00076 0.92496 D61 -1.11688 0.00001 0.00000 0.00304 0.00301 -1.11387 D62 2.41916 -0.00001 0.00000 -0.03314 -0.03316 2.38599 D63 -1.73779 0.00011 0.00000 -0.03478 -0.03474 -1.77253 D64 0.34782 -0.00026 0.00000 -0.03661 -0.03659 0.31123 D65 -2.42011 0.00008 0.00000 0.03479 0.03483 -2.38528 D66 1.73722 0.00005 0.00000 0.03594 0.03592 1.77313 D67 -0.34743 0.00022 0.00000 0.03647 0.03647 -0.31095 D68 0.00114 0.00000 0.00000 -0.00050 -0.00050 0.00064 D69 1.77364 0.00001 0.00000 -0.00042 -0.00042 1.77322 D70 -1.91294 -0.00002 0.00000 -0.00325 -0.00329 -1.91622 D71 -1.77285 -0.00001 0.00000 0.00003 0.00003 -1.77282 D72 -0.00035 0.00001 0.00000 0.00011 0.00011 -0.00025 D73 2.59625 -0.00003 0.00000 -0.00272 -0.00276 2.59349 D74 1.91432 0.00005 0.00000 0.00312 0.00313 1.91746 D75 -2.59636 0.00006 0.00000 0.00319 0.00321 -2.59315 D76 0.00025 0.00003 0.00000 0.00036 0.00034 0.00059 D77 2.18676 -0.00012 0.00000 -0.02088 -0.02093 2.16583 D78 0.21501 -0.00011 0.00000 -0.02225 -0.02230 0.19271 D79 -2.44613 -0.00007 0.00000 -0.02037 -0.02040 -2.46653 D80 -2.18710 0.00013 0.00000 0.02064 0.02068 -2.16642 D81 -0.21575 0.00014 0.00000 0.02217 0.02221 -0.19355 D82 2.44631 0.00011 0.00000 0.02016 0.02017 2.46648 Item Value Threshold Converged? Maximum Force 0.000642 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.063526 0.001800 NO RMS Displacement 0.009756 0.001200 NO Predicted change in Energy=-1.981002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606053 1.301953 0.084004 2 6 0 -1.603895 2.713349 0.082360 3 6 0 -1.929651 3.373118 -1.088400 4 6 0 -2.941914 2.785897 -2.049955 5 6 0 -2.943397 1.228268 -2.048907 6 6 0 -1.933585 0.640377 -1.085197 7 1 0 -1.137215 0.762607 0.903160 8 1 0 -1.133261 3.253178 0.900166 9 1 0 -1.790848 4.451800 -1.142632 10 1 0 -3.937660 3.148066 -1.759234 11 1 0 -3.940285 0.868377 -1.759278 12 1 0 -1.797844 -0.438816 -1.136956 13 1 0 -2.775207 0.834481 -3.060323 14 1 0 -2.774480 3.177975 -3.062144 15 6 0 1.756163 2.002658 -1.288099 16 6 0 -0.110742 2.694676 -2.322604 17 6 0 -0.112044 1.311165 -2.320584 18 1 0 2.067069 2.003742 -0.239754 19 1 0 -0.440340 3.348452 -3.118479 20 1 0 -0.443030 0.655552 -3.114367 21 1 0 2.636727 2.000892 -1.954967 22 8 0 0.952963 0.859107 -1.544763 23 8 0 0.955630 3.146598 -1.548692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411398 0.000000 3 C 2.401868 1.382783 0.000000 4 C 2.922395 2.518397 1.514626 0.000000 5 C 2.518576 2.922675 2.559422 1.557630 0.000000 6 C 1.382748 2.401895 2.732746 2.559441 1.514620 7 H 1.087069 2.167232 3.377726 4.008931 3.491967 8 H 2.167241 1.087069 2.145464 3.491817 4.009225 9 H 3.385310 2.134893 1.088927 2.218879 3.541309 10 H 3.498864 3.004481 2.129030 1.098725 2.181306 11 H 3.005714 3.500610 3.281228 2.181312 1.098723 12 H 2.134901 3.385335 3.814521 3.541361 2.218809 13 H 3.387069 3.844291 3.323872 2.203783 1.098325 14 H 3.844857 3.387337 2.155802 1.098311 2.203756 15 C 3.698398 3.697734 3.937419 4.823465 4.823316 16 C 3.157117 2.830849 2.300429 2.845732 3.201437 17 C 2.830934 3.156878 3.012245 3.202536 2.845565 18 H 3.753552 3.752770 4.309195 5.383168 5.383230 19 H 3.975291 3.464475 2.517911 2.777784 3.450285 20 H 3.464106 3.975072 3.701317 3.451921 2.777597 21 H 4.758896 4.758274 4.846209 5.634402 5.634142 22 O 3.065543 3.552924 3.852010 4.374677 3.946145 23 O 3.553959 3.065812 2.930533 3.946165 4.374085 6 7 8 9 10 6 C 0.000000 7 H 2.145393 0.000000 8 H 3.377709 2.490576 0.000000 9 H 3.814528 4.268799 2.458076 0.000000 10 H 3.280114 4.541062 3.866278 2.586257 0.000000 11 H 2.129135 3.867424 4.543050 4.223891 2.279690 12 H 1.088927 2.458032 4.268765 4.890625 4.222767 13 H 2.155719 4.289216 4.922555 4.210879 2.897724 14 H 3.324880 4.923238 4.289423 2.504933 1.746843 15 C 3.938429 3.835489 3.834199 4.312859 5.826968 16 C 3.012321 3.897703 3.426911 2.702329 3.894644 17 C 2.300902 3.427013 3.897118 3.750939 4.280731 18 H 4.310310 3.621340 3.619755 4.657436 6.298815 19 H 3.701039 4.831750 4.079059 2.635380 3.757520 20 H 2.517839 4.078465 4.831206 4.485071 4.501272 21 H 4.847190 4.893350 4.892117 5.125452 6.676592 22 O 2.931076 3.220324 4.007691 4.538464 5.404028 23 O 3.852731 4.009362 3.220517 3.067830 4.897818 11 12 13 14 15 11 H 0.000000 12 H 2.585748 0.000000 13 H 1.746790 2.505167 0.000000 14 H 2.896689 4.212047 2.343495 0.000000 15 C 5.827360 4.314465 5.003872 5.005530 0.000000 16 C 4.279966 3.751112 3.332256 2.806421 2.243752 17 C 3.894426 2.702837 2.804795 3.335184 2.243744 18 H 6.299707 4.659250 5.724545 5.725846 1.093477 19 H 4.499758 4.484713 3.431478 2.341035 3.160076 20 H 3.756642 2.635017 2.339655 3.435259 3.160127 21 H 6.676674 5.127059 5.645472 5.647346 1.104585 22 O 4.897957 3.068851 4.024522 4.644720 1.420815 23 O 5.404130 4.539420 4.642204 4.025573 1.420338 16 17 18 19 20 16 C 0.000000 17 C 1.383513 0.000000 18 H 3.091685 3.091610 0.000000 19 H 1.081423 2.212454 4.047518 0.000000 20 H 2.212539 1.081421 4.047421 2.692905 0.000000 21 H 2.857460 2.857471 1.807339 3.554998 3.555144 22 O 2.259605 1.393016 2.062637 3.258022 2.110423 23 O 1.392955 2.259327 2.062701 2.110381 3.257744 21 22 23 21 H 0.000000 22 O 2.075331 0.000000 23 O 2.074557 2.287495 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 0.814372 0.706395 1.466236 2 6 0 0.813794 -0.705003 1.466853 3 6 0 1.102558 -1.366270 0.287263 4 6 0 2.082751 -0.779458 -0.707205 5 6 0 2.082467 0.778171 -0.708622 6 6 0 1.103436 1.366475 0.286098 7 1 0 0.371450 1.246522 2.299185 8 1 0 0.370281 -1.244053 2.300183 9 1 0 0.963332 -2.445190 0.239189 10 1 0 3.087735 -1.140065 -0.448041 11 1 0 3.087723 1.139623 -0.451706 12 1 0 0.964855 2.445434 0.237049 13 1 0 1.881439 1.170165 -1.714727 14 1 0 1.883361 -1.173328 -1.712888 15 6 0 -2.589348 -0.000203 0.203875 16 6 0 -0.755818 -0.691799 -0.888960 17 6 0 -0.756050 0.691714 -0.889130 18 1 0 -2.866437 0.000034 1.261661 19 1 0 -0.451186 -1.346474 -1.693991 20 1 0 -0.451476 1.346431 -1.694146 21 1 0 -3.490868 -0.000469 -0.434381 22 8 0 -1.796124 1.143826 -0.080219 23 8 0 -1.796272 -1.143670 -0.080510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9541563 0.9991057 0.9273851 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 649.1753724945 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\endo_TS_03_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000301 0.000230 -0.000148 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=164757679. 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) = -500.490585445 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 -0.000000175 -0.000004905 0.000020065 2 6 0.000002784 0.000006914 0.000001183 3 6 0.000010358 0.000000210 -0.000006041 4 6 -0.000003169 0.000007760 0.000005350 5 6 -0.000010707 -0.000013418 -0.000001257 6 6 0.000006052 -0.000001099 -0.000029391 7 1 -0.000003335 0.000000001 -0.000001285 8 1 -0.000004726 -0.000000158 -0.000000376 9 1 -0.000004700 0.000000120 -0.000002530 10 1 0.000001678 0.000004429 -0.000005815 11 1 0.000000766 -0.000002415 -0.000001606 12 1 -0.000004382 -0.000000919 0.000004707 13 1 0.000000923 -0.000002136 0.000000054 14 1 0.000005074 0.000001532 -0.000000558 15 6 -0.000185305 -0.000146631 -0.000107479 16 6 -0.000029096 -0.000077027 0.000027268 17 6 -0.000053390 -0.000028858 0.000051948 18 1 -0.000041011 0.000025140 0.000002469 19 1 0.000009837 -0.000000740 -0.000006788 20 1 0.000003168 0.000007568 -0.000005839 21 1 0.000017809 -0.000053485 0.000038926 22 8 0.000186255 0.000162452 -0.000039721 23 8 0.000095290 0.000115667 0.000056717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186255 RMS 0.000050936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199509 RMS 0.000022923 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 5 6 7 8 9 10 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03804 0.00023 0.00248 0.00348 0.00433 Eigenvalues --- 0.01312 0.01405 0.01453 0.01591 0.02216 Eigenvalues --- 0.02323 0.02448 0.02684 0.03129 0.03316 Eigenvalues --- 0.03558 0.04067 0.04312 0.04565 0.04975 Eigenvalues --- 0.05131 0.05374 0.06474 0.06712 0.07445 Eigenvalues --- 0.07460 0.07960 0.08441 0.08757 0.09054 Eigenvalues --- 0.09995 0.10085 0.10611 0.11185 0.11790 Eigenvalues --- 0.11860 0.12682 0.14413 0.18366 0.18740 Eigenvalues --- 0.23669 0.25459 0.25829 0.25848 0.28516 Eigenvalues --- 0.29290 0.29863 0.30363 0.31508 0.31897 Eigenvalues --- 0.32047 0.32749 0.33992 0.35280 0.35293 Eigenvalues --- 0.35966 0.36065 0.37236 0.38914 0.39181 Eigenvalues --- 0.41350 0.41482 0.43646 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56630 -0.56406 -0.17372 0.17333 0.15133 D82 R21 D11 D5 D14 1 -0.15117 0.12252 0.11796 -0.11710 0.11365 RFO step: Lambda0=9.775830669D-09 Lambda=-2.35643172D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00387633 RMS(Int)= 0.00001124 Iteration 2 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66716 0.00001 0.00000 0.00009 0.00009 2.66725 R2 2.61301 0.00002 0.00000 0.00005 0.00005 2.61306 R3 2.05426 0.00000 0.00000 0.00001 0.00001 2.05427 R4 2.61308 0.00000 0.00000 -0.00008 -0.00008 2.61301 R5 2.05426 0.00000 0.00000 0.00002 0.00002 2.05428 R6 2.86223 0.00000 0.00000 -0.00003 -0.00003 2.86220 R7 2.05777 0.00000 0.00000 0.00001 0.00001 2.05779 R8 4.34718 0.00000 0.00000 0.00282 0.00282 4.35000 R9 2.94349 0.00001 0.00000 0.00013 0.00013 2.94362 R10 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07627 R11 2.07551 0.00000 0.00000 0.00008 0.00008 2.07559 R12 2.86222 0.00000 0.00000 0.00002 0.00002 2.86223 R13 2.07629 0.00000 0.00000 0.00002 0.00002 2.07630 R14 2.07553 0.00000 0.00000 -0.00007 -0.00007 2.07547 R15 2.05777 0.00000 0.00000 -0.00001 -0.00001 2.05776 R16 4.34807 0.00000 0.00000 -0.00129 -0.00129 4.34679 R17 2.06637 -0.00001 0.00000 0.00017 0.00017 2.06654 R18 2.08736 -0.00001 0.00000 -0.00009 -0.00009 2.08727 R19 2.68495 -0.00020 0.00000 -0.00122 -0.00122 2.68373 R20 2.68405 0.00000 0.00000 0.00095 0.00095 2.68500 R21 2.61446 -0.00001 0.00000 -0.00026 -0.00026 2.61420 R22 2.04359 0.00000 0.00000 -0.00005 -0.00005 2.04354 R23 2.63230 0.00006 0.00000 -0.00041 -0.00041 2.63190 R24 2.04359 0.00000 0.00000 -0.00001 -0.00001 2.04358 R25 2.63242 -0.00002 0.00000 -0.00013 -0.00013 2.63229 A1 2.06898 0.00000 0.00000 -0.00024 -0.00024 2.06873 A2 2.09020 0.00000 0.00000 0.00006 0.00006 2.09026 A3 2.09665 0.00000 0.00000 0.00023 0.00023 2.09688 A4 2.06890 0.00000 0.00000 0.00021 0.00021 2.06911 A5 2.09022 0.00000 0.00000 0.00002 0.00002 2.09023 A6 2.09671 0.00000 0.00000 -0.00022 -0.00022 2.09650 A7 2.10594 0.00000 0.00000 0.00085 0.00085 2.10679 A8 2.07691 0.00000 0.00000 -0.00003 -0.00003 2.07688 A9 1.69841 0.00000 0.00000 -0.00038 -0.00037 1.69803 A10 2.02375 0.00000 0.00000 -0.00023 -0.00023 2.02352 A11 1.64435 0.00000 0.00000 -0.00160 -0.00160 1.64275 A12 1.73619 0.00000 0.00000 0.00057 0.00057 1.73676 A13 1.96916 0.00001 0.00000 -0.00007 -0.00008 1.96908 A14 1.88590 0.00000 0.00000 0.00052 0.00052 1.88642 A15 1.92280 0.00000 0.00000 -0.00036 -0.00036 1.92244 A16 1.90560 0.00000 0.00000 0.00014 0.00014 1.90574 A17 1.93665 0.00000 0.00000 0.00006 0.00006 1.93672 A18 1.83831 0.00000 0.00000 -0.00028 -0.00028 1.83803 A19 1.96919 -0.00001 0.00000 0.00004 0.00003 1.96922 A20 1.90561 0.00000 0.00000 -0.00002 -0.00001 1.90560 A21 1.93667 0.00000 0.00000 -0.00004 -0.00004 1.93664 A22 1.88605 0.00000 0.00000 -0.00049 -0.00049 1.88556 A23 1.92268 0.00000 0.00000 0.00032 0.00033 1.92301 A24 1.83822 0.00000 0.00000 0.00018 0.00018 1.83840 A25 2.10624 0.00000 0.00000 -0.00086 -0.00086 2.10538 A26 2.07697 0.00000 0.00000 0.00005 0.00005 2.07702 A27 1.69813 0.00000 0.00000 0.00093 0.00093 1.69906 A28 2.02366 0.00000 0.00000 0.00019 0.00020 2.02386 A29 1.64389 0.00000 0.00000 0.00119 0.00119 1.64508 A30 1.73627 0.00001 0.00000 -0.00067 -0.00067 1.73560 A31 1.93066 0.00000 0.00000 -0.00069 -0.00069 1.92997 A32 1.91211 -0.00002 0.00000 0.00039 0.00039 1.91250 A33 1.91278 -0.00006 0.00000 -0.00094 -0.00094 1.91184 A34 1.91804 -0.00005 0.00000 -0.00008 -0.00008 1.91797 A35 1.91754 0.00004 0.00000 0.00053 0.00054 1.91807 A36 1.87179 0.00009 0.00000 0.00083 0.00082 1.87261 A37 1.86857 0.00000 0.00000 -0.00064 -0.00065 1.86792 A38 1.54636 0.00000 0.00000 -0.00113 -0.00113 1.54523 A39 1.78395 0.00000 0.00000 0.00165 0.00165 1.78560 A40 2.22099 -0.00001 0.00000 -0.00005 -0.00005 2.22094 A41 1.90111 0.00001 0.00000 0.00062 0.00062 1.90173 A42 2.03317 -0.00001 0.00000 -0.00042 -0.00041 2.03276 A43 1.86822 0.00001 0.00000 0.00060 0.00060 1.86883 A44 1.54586 0.00000 0.00000 0.00101 0.00101 1.54686 A45 1.78403 0.00002 0.00000 -0.00003 -0.00002 1.78400 A46 2.22115 0.00000 0.00000 -0.00038 -0.00038 2.22077 A47 1.90140 -0.00002 0.00000 0.00000 -0.00001 1.90139 A48 2.03315 0.00001 0.00000 -0.00053 -0.00053 2.03263 A49 1.84587 0.00002 0.00000 0.00152 0.00150 1.84737 A50 1.84639 -0.00009 0.00000 0.00053 0.00051 1.84690 D1 0.00019 0.00000 0.00000 -0.00135 -0.00135 -0.00117 D2 -2.89265 0.00000 0.00000 -0.00139 -0.00139 -2.89403 D3 2.89302 0.00000 0.00000 -0.00109 -0.00109 2.89193 D4 0.00018 0.00000 0.00000 -0.00112 -0.00112 -0.00094 D5 -0.58070 0.00000 0.00000 -0.00111 -0.00110 -0.58180 D6 2.98706 0.00000 0.00000 0.00047 0.00047 2.98754 D7 1.15237 -0.00001 0.00000 0.00068 0.00068 1.15305 D8 2.81060 0.00000 0.00000 -0.00134 -0.00134 2.80926 D9 0.09518 0.00000 0.00000 0.00023 0.00023 0.09541 D10 -1.73951 0.00000 0.00000 0.00044 0.00044 -1.73907 D11 0.58114 0.00000 0.00000 -0.00095 -0.00095 0.58019 D12 -2.98732 0.00000 0.00000 0.00054 0.00054 -2.98678 D13 -1.15257 0.00000 0.00000 0.00098 0.00098 -1.15159 D14 -2.81016 0.00000 0.00000 -0.00089 -0.00089 -2.81105 D15 -0.09544 0.00000 0.00000 0.00061 0.00061 -0.09483 D16 1.73931 0.00000 0.00000 0.00105 0.00105 1.74036 D17 -0.55149 0.00000 0.00000 0.00589 0.00589 -0.54561 D18 1.55698 0.00000 0.00000 0.00637 0.00637 1.56335 D19 -2.72646 0.00000 0.00000 0.00613 0.00613 -2.72033 D20 3.00460 0.00000 0.00000 0.00440 0.00440 3.00900 D21 -1.17011 0.00000 0.00000 0.00488 0.00488 -1.16523 D22 0.82964 0.00000 0.00000 0.00464 0.00464 0.83428 D23 1.21254 0.00000 0.00000 0.00462 0.00462 1.21715 D24 -2.96217 0.00000 0.00000 0.00510 0.00510 -2.95707 D25 -0.96243 0.00000 0.00000 0.00486 0.00486 -0.95756 D26 0.99604 0.00001 0.00000 0.00262 0.00262 0.99866 D27 -3.04008 0.00000 0.00000 0.00201 0.00201 -3.03806 D28 -1.00111 -0.00001 0.00000 0.00146 0.00146 -0.99965 D29 -1.12747 0.00001 0.00000 0.00213 0.00213 -1.12534 D30 1.11961 0.00000 0.00000 0.00152 0.00152 1.12113 D31 -3.12462 -0.00001 0.00000 0.00097 0.00097 -3.12365 D32 3.11010 0.00001 0.00000 0.00263 0.00263 3.11273 D33 -0.92602 0.00000 0.00000 0.00202 0.00202 -0.92399 D34 1.11295 -0.00001 0.00000 0.00147 0.00147 1.11442 D35 0.00137 0.00000 0.00000 -0.00778 -0.00778 -0.00642 D36 2.09878 0.00000 0.00000 -0.00839 -0.00839 2.09039 D37 -2.16589 0.00000 0.00000 -0.00821 -0.00820 -2.17409 D38 -2.09583 0.00000 0.00000 -0.00848 -0.00848 -2.10432 D39 0.00158 0.00000 0.00000 -0.00909 -0.00909 -0.00751 D40 2.02010 0.00000 0.00000 -0.00891 -0.00891 2.01119 D41 2.16874 0.00000 0.00000 -0.00826 -0.00826 2.16048 D42 -2.01703 0.00000 0.00000 -0.00887 -0.00887 -2.02590 D43 0.00149 0.00000 0.00000 -0.00868 -0.00868 -0.00720 D44 0.54938 0.00000 0.00000 0.00603 0.00603 0.55541 D45 -3.00600 0.00000 0.00000 0.00447 0.00447 -3.00152 D46 -1.21410 0.00000 0.00000 0.00437 0.00437 -1.20973 D47 -1.55923 0.00000 0.00000 0.00636 0.00636 -1.55287 D48 1.16858 0.00000 0.00000 0.00481 0.00481 1.17338 D49 2.96048 0.00000 0.00000 0.00470 0.00470 2.96518 D50 2.72430 0.00000 0.00000 0.00625 0.00625 2.73055 D51 -0.83107 0.00000 0.00000 0.00470 0.00469 -0.82638 D52 0.96083 0.00000 0.00000 0.00459 0.00459 0.96542 D53 -0.99717 0.00000 0.00000 0.00283 0.00283 -0.99434 D54 3.03903 0.00000 0.00000 0.00273 0.00273 3.04176 D55 1.00020 -0.00001 0.00000 0.00304 0.00304 1.00324 D56 1.12651 0.00001 0.00000 0.00233 0.00233 1.12884 D57 -1.12047 0.00000 0.00000 0.00224 0.00223 -1.11824 D58 3.12388 -0.00001 0.00000 0.00255 0.00254 3.12642 D59 -3.11124 0.00001 0.00000 0.00269 0.00269 -3.10855 D60 0.92496 0.00000 0.00000 0.00259 0.00259 0.92755 D61 -1.11387 -0.00001 0.00000 0.00290 0.00290 -1.11097 D62 2.38599 -0.00003 0.00000 -0.01011 -0.01012 2.37588 D63 -1.77253 -0.00007 0.00000 -0.01077 -0.01077 -1.78330 D64 0.31123 0.00000 0.00000 -0.00968 -0.00968 0.30155 D65 -2.38528 0.00001 0.00000 0.00843 0.00843 -2.37685 D66 1.77313 0.00002 0.00000 0.00955 0.00955 1.78268 D67 -0.31095 0.00001 0.00000 0.00885 0.00885 -0.30210 D68 0.00064 0.00000 0.00000 -0.00320 -0.00320 -0.00256 D69 1.77322 0.00000 0.00000 -0.00152 -0.00152 1.77170 D70 -1.91622 -0.00002 0.00000 -0.00346 -0.00346 -1.91968 D71 -1.77282 0.00000 0.00000 -0.00113 -0.00112 -1.77395 D72 -0.00025 0.00000 0.00000 0.00055 0.00055 0.00031 D73 2.59349 -0.00002 0.00000 -0.00138 -0.00138 2.59211 D74 1.91746 0.00001 0.00000 -0.00134 -0.00133 1.91612 D75 -2.59315 0.00001 0.00000 0.00034 0.00035 -2.59280 D76 0.00059 -0.00001 0.00000 -0.00159 -0.00159 -0.00100 D77 2.16583 -0.00001 0.00000 -0.00430 -0.00430 2.16153 D78 0.19271 -0.00002 0.00000 -0.00458 -0.00458 0.18813 D79 -2.46653 -0.00001 0.00000 -0.00485 -0.00484 -2.47138 D80 -2.16642 0.00001 0.00000 0.00621 0.00622 -2.16021 D81 -0.19355 0.00001 0.00000 0.00688 0.00688 -0.18667 D82 2.46648 -0.00001 0.00000 0.00520 0.00521 2.47169 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.017450 0.001800 NO RMS Displacement 0.003876 0.001200 NO Predicted change in Energy=-1.172895D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603191 1.302123 0.083511 2 6 0 -1.603806 2.713572 0.082326 3 6 0 -1.930855 3.373320 -1.088038 4 6 0 -2.940957 2.785094 -2.051227 5 6 0 -2.944588 1.227409 -2.046125 6 6 0 -1.931102 0.640565 -1.085624 7 1 0 -1.132384 0.763374 0.901938 8 1 0 -1.134226 3.254079 0.900305 9 1 0 -1.793616 4.452231 -1.141845 10 1 0 -3.937249 3.149524 -1.765266 11 1 0 -3.940442 0.869673 -1.750299 12 1 0 -1.793823 -0.438395 -1.138074 13 1 0 -2.782104 0.830820 -3.057341 14 1 0 -2.769352 3.174381 -3.063843 15 6 0 1.754830 2.000706 -1.286879 16 6 0 -0.110373 2.696315 -2.323494 17 6 0 -0.113035 1.312942 -2.323991 18 1 0 2.057835 1.999802 -0.236128 19 1 0 -0.440532 3.351806 -3.117686 20 1 0 -0.445519 0.659432 -3.118875 21 1 0 2.640817 1.999719 -1.946441 22 8 0 0.953714 0.858455 -1.552117 23 8 0 0.957061 3.146521 -1.550433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411449 0.000000 3 C 2.402029 1.382743 0.000000 4 C 2.923341 2.518955 1.514612 0.000000 5 C 2.517991 2.921760 2.559399 1.557698 0.000000 6 C 1.382774 2.401788 2.732756 2.559531 1.514629 7 H 1.087075 2.167319 3.377777 4.009921 3.491488 8 H 2.167305 1.087080 2.145306 3.492243 4.008273 9 H 3.385400 2.134844 1.088934 2.218718 3.541459 10 H 3.504096 3.008090 2.129399 1.098717 2.181463 11 H 3.002102 3.495475 3.277999 2.181368 1.098733 12 H 2.134950 3.385317 3.814505 3.541277 2.218946 13 H 3.387759 3.845860 3.326723 2.203789 1.098290 14 H 3.843321 3.386623 2.155565 1.098355 2.203896 15 C 3.693547 3.696394 3.938004 4.821816 4.822756 16 C 3.156889 2.831714 2.301921 2.845034 3.204278 17 C 2.831386 3.158246 3.012840 3.199808 2.846439 18 H 3.740593 3.744128 4.303713 5.375796 5.375586 19 H 3.975002 3.464192 2.518134 2.776801 3.454215 20 H 3.465333 3.976028 3.700771 3.447538 2.778261 21 H 4.755939 4.758393 4.850136 5.637730 5.639428 22 O 3.067554 3.557214 3.854952 4.373730 3.946762 23 O 3.553374 3.067799 2.933481 3.946641 4.376251 6 7 8 9 10 6 C 0.000000 7 H 2.145562 0.000000 8 H 3.377778 2.490706 0.000000 9 H 3.814559 4.268717 2.457791 0.000000 10 H 3.283506 4.546971 3.869513 2.584736 0.000000 11 H 2.128786 3.864045 4.537173 4.220640 2.279902 12 H 1.088921 2.458332 4.269006 4.890627 4.226204 13 H 2.155937 4.289756 4.924494 4.214361 2.894858 14 H 3.322083 4.921385 4.288875 2.505800 1.746683 15 C 3.934029 3.828565 3.834235 4.315377 5.826525 16 C 3.012223 3.896688 3.428156 2.704226 3.893841 17 C 2.300220 3.427493 3.899605 3.751926 4.278997 18 H 4.298929 3.605752 3.613024 4.654933 6.292944 19 H 3.701608 4.830736 4.078604 2.635473 3.754595 20 H 2.518218 4.080382 4.833251 4.484566 4.497220 21 H 4.846726 4.886600 4.891659 5.130924 6.680256 22 O 2.930403 3.222302 4.014085 4.542177 5.405178 23 O 3.851928 4.007405 3.223534 3.072141 4.899024 11 12 13 14 15 11 H 0.000000 12 H 2.587244 0.000000 13 H 1.746888 2.504235 0.000000 14 H 2.899746 4.208609 2.343604 0.000000 15 C 5.824956 4.308630 5.008686 5.000333 0.000000 16 C 4.281893 3.750417 3.340171 2.801220 2.244421 17 C 3.895466 2.701597 2.809656 3.326913 2.244447 18 H 6.288818 4.646889 5.722828 5.716409 1.093567 19 H 4.503344 4.485073 3.441216 2.336190 3.161793 20 H 3.759214 2.635663 2.343669 3.424645 3.161766 21 H 6.680453 5.124831 5.657605 5.647862 1.104535 22 O 4.898180 3.066303 4.027753 4.637893 1.420167 23 O 5.404584 4.537513 4.649150 4.022107 1.420840 16 17 18 19 20 16 C 0.000000 17 C 1.383376 0.000000 18 H 3.089231 3.089276 0.000000 19 H 1.081395 2.212277 4.046372 0.000000 20 H 2.212204 1.081417 4.046431 2.692379 0.000000 21 H 2.862946 2.863199 1.806941 3.562957 3.563207 22 O 2.259432 1.392947 2.062422 3.257564 2.110022 23 O 1.392740 2.259537 2.062538 2.109903 3.257737 21 22 23 21 H 0.000000 22 O 2.074678 0.000000 23 O 2.075333 2.288068 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 0.812438 0.704109 1.467403 2 6 0 0.815110 -0.707336 1.466123 3 6 0 1.104726 -1.366592 0.285664 4 6 0 2.081945 -0.776861 -0.709981 5 6 0 2.083428 0.780827 -0.704918 6 6 0 1.100994 1.366160 0.288214 7 1 0 0.367822 1.242155 2.300803 8 1 0 0.373309 -1.248545 2.298978 9 1 0 0.967405 -2.445706 0.236311 10 1 0 3.087588 -1.139812 -0.456743 11 1 0 3.087883 1.140041 -0.441766 12 1 0 0.960473 2.444915 0.240335 13 1 0 1.887403 1.177179 -1.710264 14 1 0 1.877926 -1.166398 -1.716471 15 6 0 -2.587522 0.000545 0.207419 16 6 0 -0.756152 -0.692287 -0.889619 17 6 0 -0.755561 0.691088 -0.890128 18 1 0 -2.856037 0.000993 1.267508 19 1 0 -0.451144 -1.347283 -1.694209 20 1 0 -0.450196 1.345096 -1.695416 21 1 0 -3.494585 0.000218 -0.422844 22 8 0 -1.797197 1.143986 -0.083790 23 8 0 -1.797090 -1.144082 -0.082120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534266 0.9990566 0.9274376 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 649.1480600974 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\endo_TS_03_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000634 -0.000022 -0.000181 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586143 A.U. after 9 cycles NFock= 9 Conv=0.55D-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 0.000007942 0.000009549 0.000001519 2 6 -0.000003192 -0.000004994 0.000000968 3 6 -0.000008169 0.000012890 -0.000001892 4 6 0.000006703 -0.000014900 -0.000012888 5 6 -0.000006890 0.000015455 -0.000002422 6 6 -0.000000330 -0.000013348 0.000001275 7 1 -0.000002623 0.000000457 0.000000209 8 1 0.000002853 -0.000001108 -0.000001405 9 1 0.000004402 -0.000000626 -0.000003484 10 1 -0.000000056 -0.000011390 0.000013850 11 1 -0.000000649 0.000000649 -0.000010317 12 1 -0.000010570 -0.000000906 0.000005565 13 1 0.000013454 0.000007708 -0.000002717 14 1 -0.000011233 0.000000332 -0.000001164 15 6 0.000022425 0.000189952 0.000038430 16 6 -0.000016117 0.000041124 -0.000038796 17 6 -0.000007028 0.000019967 0.000016904 18 1 -0.000000657 -0.000014573 0.000004071 19 1 -0.000007318 0.000007063 0.000005435 20 1 0.000008479 0.000001403 0.000002223 21 1 -0.000009013 0.000038109 -0.000007721 22 8 -0.000058994 -0.000146452 -0.000000866 23 8 0.000076581 -0.000136363 -0.000006776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189952 RMS 0.000037310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134794 RMS 0.000016559 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 10 12 13 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03809 0.00060 0.00229 0.00348 0.00454 Eigenvalues --- 0.01313 0.01403 0.01451 0.01591 0.02214 Eigenvalues --- 0.02316 0.02448 0.02683 0.03128 0.03314 Eigenvalues --- 0.03558 0.04067 0.04312 0.04568 0.04974 Eigenvalues --- 0.05133 0.05372 0.06473 0.06710 0.07443 Eigenvalues --- 0.07460 0.07959 0.08441 0.08756 0.09051 Eigenvalues --- 0.09985 0.10180 0.10611 0.11279 0.11790 Eigenvalues --- 0.11860 0.12694 0.14413 0.18380 0.18740 Eigenvalues --- 0.23956 0.25461 0.25846 0.25857 0.28516 Eigenvalues --- 0.29385 0.29864 0.30363 0.31509 0.31896 Eigenvalues --- 0.32055 0.32745 0.33990 0.35281 0.35293 Eigenvalues --- 0.35966 0.36065 0.37240 0.38915 0.39181 Eigenvalues --- 0.41350 0.41486 0.43646 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56563 -0.56429 0.17408 -0.17344 -0.15202 D79 R21 D11 D5 D14 1 0.15092 0.12254 0.11778 -0.11723 0.11369 RFO step: Lambda0=3.394580554D-10 Lambda=-7.60990075D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00229946 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66725 0.00000 0.00000 -0.00003 -0.00003 2.66722 R2 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.05427 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61301 0.00000 0.00000 0.00005 0.00005 2.61306 R5 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R6 2.86220 0.00001 0.00000 0.00004 0.00004 2.86224 R7 2.05779 0.00000 0.00000 -0.00001 -0.00001 2.05777 R8 4.35000 0.00000 0.00000 -0.00158 -0.00158 4.34842 R9 2.94362 -0.00002 0.00000 -0.00008 -0.00008 2.94354 R10 2.07627 0.00000 0.00000 0.00001 0.00001 2.07629 R11 2.07559 0.00000 0.00000 -0.00006 -0.00006 2.07553 R12 2.86223 0.00001 0.00000 0.00001 0.00001 2.86224 R13 2.07630 0.00000 0.00000 -0.00002 -0.00002 2.07629 R14 2.07547 0.00000 0.00000 0.00006 0.00006 2.07552 R15 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R16 4.34679 0.00000 0.00000 0.00138 0.00138 4.34817 R17 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R18 2.08727 0.00000 0.00000 0.00000 0.00000 2.08726 R19 2.68373 0.00013 0.00000 0.00060 0.00060 2.68433 R20 2.68500 -0.00011 0.00000 -0.00064 -0.00064 2.68436 R21 2.61420 0.00001 0.00000 0.00005 0.00005 2.61425 R22 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R23 2.63190 0.00000 0.00000 0.00026 0.00026 2.63215 R24 2.04358 0.00000 0.00000 -0.00002 -0.00002 2.04356 R25 2.63229 0.00003 0.00000 -0.00015 -0.00015 2.63214 A1 2.06873 0.00000 0.00000 0.00019 0.00019 2.06893 A2 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09024 A3 2.09688 0.00000 0.00000 -0.00019 -0.00019 2.09669 A4 2.06911 0.00000 0.00000 -0.00016 -0.00016 2.06895 A5 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A6 2.09650 0.00000 0.00000 0.00017 0.00017 2.09667 A7 2.10679 0.00000 0.00000 -0.00068 -0.00069 2.10610 A8 2.07688 0.00000 0.00000 0.00007 0.00007 2.07695 A9 1.69803 0.00000 0.00000 0.00041 0.00041 1.69844 A10 2.02352 0.00000 0.00000 0.00016 0.00016 2.02368 A11 1.64275 0.00000 0.00000 0.00113 0.00113 1.64388 A12 1.73676 0.00000 0.00000 -0.00046 -0.00046 1.73630 A13 1.96908 0.00000 0.00000 0.00011 0.00010 1.96918 A14 1.88642 0.00000 0.00000 -0.00043 -0.00043 1.88599 A15 1.92244 0.00000 0.00000 0.00028 0.00028 1.92273 A16 1.90574 -0.00001 0.00000 -0.00013 -0.00013 1.90561 A17 1.93672 0.00000 0.00000 -0.00005 -0.00005 1.93667 A18 1.83803 0.00000 0.00000 0.00021 0.00021 1.83825 A19 1.96922 0.00000 0.00000 -0.00003 -0.00004 1.96918 A20 1.90560 0.00000 0.00000 0.00001 0.00001 1.90561 A21 1.93664 0.00000 0.00000 0.00002 0.00002 1.93666 A22 1.88556 0.00000 0.00000 0.00039 0.00040 1.88595 A23 1.92301 0.00000 0.00000 -0.00025 -0.00025 1.92275 A24 1.83840 0.00000 0.00000 -0.00013 -0.00013 1.83827 A25 2.10538 0.00000 0.00000 0.00065 0.00065 2.10603 A26 2.07702 0.00000 0.00000 -0.00007 -0.00007 2.07695 A27 1.69906 0.00000 0.00000 -0.00055 -0.00055 1.69850 A28 2.02386 0.00000 0.00000 -0.00016 -0.00016 2.02370 A29 1.64508 0.00000 0.00000 -0.00107 -0.00107 1.64401 A30 1.73560 0.00000 0.00000 0.00062 0.00062 1.73623 A31 1.92997 0.00001 0.00000 0.00007 0.00007 1.93004 A32 1.91250 -0.00001 0.00000 -0.00030 -0.00030 1.91219 A33 1.91184 0.00002 0.00000 0.00033 0.00033 1.91217 A34 1.91797 0.00003 0.00000 -0.00001 -0.00001 1.91796 A35 1.91807 -0.00004 0.00000 -0.00009 -0.00009 1.91799 A36 1.87261 -0.00001 0.00000 0.00000 0.00000 1.87261 A37 1.86792 0.00000 0.00000 0.00043 0.00043 1.86835 A38 1.54523 0.00000 0.00000 0.00078 0.00078 1.54601 A39 1.78560 0.00001 0.00000 -0.00076 -0.00076 1.78484 A40 2.22094 0.00001 0.00000 -0.00003 -0.00003 2.22091 A41 1.90173 -0.00002 0.00000 -0.00018 -0.00018 1.90155 A42 2.03276 0.00001 0.00000 -0.00010 -0.00010 2.03266 A43 1.86883 0.00000 0.00000 -0.00040 -0.00040 1.86842 A44 1.54686 0.00000 0.00000 -0.00075 -0.00075 1.54612 A45 1.78400 0.00000 0.00000 0.00074 0.00074 1.78475 A46 2.22077 -0.00001 0.00000 0.00011 0.00011 2.22088 A47 1.90139 0.00001 0.00000 0.00013 0.00013 1.90152 A48 2.03263 0.00000 0.00000 0.00004 0.00004 2.03267 A49 1.84737 -0.00004 0.00000 -0.00020 -0.00020 1.84717 A50 1.84690 0.00005 0.00000 0.00023 0.00023 1.84713 D1 -0.00117 0.00000 0.00000 0.00112 0.00112 -0.00005 D2 -2.89403 0.00000 0.00000 0.00101 0.00101 -2.89302 D3 2.89193 0.00000 0.00000 0.00100 0.00100 2.89293 D4 -0.00094 0.00000 0.00000 0.00089 0.00089 -0.00005 D5 -0.58180 0.00000 0.00000 0.00080 0.00080 -0.58100 D6 2.98754 0.00000 0.00000 -0.00028 -0.00028 2.98726 D7 1.15305 0.00000 0.00000 -0.00066 -0.00066 1.15239 D8 2.80926 0.00000 0.00000 0.00089 0.00089 2.81016 D9 0.09541 0.00000 0.00000 -0.00019 -0.00019 0.09522 D10 -1.73907 0.00000 0.00000 -0.00057 -0.00057 -1.73964 D11 0.58019 0.00000 0.00000 0.00071 0.00071 0.58090 D12 -2.98678 0.00000 0.00000 -0.00044 -0.00044 -2.98722 D13 -1.15159 0.00000 0.00000 -0.00072 -0.00072 -1.15231 D14 -2.81105 0.00000 0.00000 0.00080 0.00080 -2.81025 D15 -0.09483 0.00000 0.00000 -0.00036 -0.00036 -0.09519 D16 1.74036 0.00000 0.00000 -0.00064 -0.00064 1.73972 D17 -0.54561 0.00000 0.00000 -0.00461 -0.00461 -0.55022 D18 1.56335 -0.00001 0.00000 -0.00500 -0.00500 1.55835 D19 -2.72033 0.00000 0.00000 -0.00484 -0.00484 -2.72516 D20 3.00900 0.00000 0.00000 -0.00348 -0.00348 3.00552 D21 -1.16523 -0.00001 0.00000 -0.00387 -0.00387 -1.16910 D22 0.83428 0.00000 0.00000 -0.00371 -0.00371 0.83057 D23 1.21715 0.00000 0.00000 -0.00357 -0.00357 1.21359 D24 -2.95707 -0.00001 0.00000 -0.00396 -0.00396 -2.96103 D25 -0.95756 0.00000 0.00000 -0.00379 -0.00379 -0.96136 D26 0.99866 -0.00001 0.00000 -0.00204 -0.00204 0.99662 D27 -3.03806 0.00000 0.00000 -0.00169 -0.00169 -3.03975 D28 -0.99965 0.00001 0.00000 -0.00168 -0.00168 -1.00133 D29 -1.12534 0.00000 0.00000 -0.00163 -0.00163 -1.12696 D30 1.12113 0.00001 0.00000 -0.00128 -0.00128 1.11985 D31 -3.12365 0.00001 0.00000 -0.00126 -0.00126 -3.12491 D32 3.11273 -0.00001 0.00000 -0.00197 -0.00197 3.11076 D33 -0.92399 0.00000 0.00000 -0.00162 -0.00162 -0.92561 D34 1.11442 0.00001 0.00000 -0.00160 -0.00160 1.11281 D35 -0.00642 0.00000 0.00000 0.00610 0.00610 -0.00032 D36 2.09039 0.00000 0.00000 0.00658 0.00658 2.09697 D37 -2.17409 0.00000 0.00000 0.00644 0.00644 -2.16766 D38 -2.10432 0.00001 0.00000 0.00666 0.00666 -2.09766 D39 -0.00751 0.00001 0.00000 0.00714 0.00714 -0.00037 D40 2.01119 0.00000 0.00000 0.00700 0.00700 2.01819 D41 2.16048 0.00001 0.00000 0.00651 0.00651 2.16699 D42 -2.02590 0.00001 0.00000 0.00699 0.00699 -2.01891 D43 -0.00720 0.00001 0.00000 0.00685 0.00685 -0.00035 D44 0.55541 -0.00001 0.00000 -0.00470 -0.00470 0.55071 D45 -3.00152 -0.00001 0.00000 -0.00363 -0.00363 -3.00515 D46 -1.20973 0.00000 0.00000 -0.00351 -0.00351 -1.21324 D47 -1.55287 0.00000 0.00000 -0.00496 -0.00496 -1.55782 D48 1.17338 0.00000 0.00000 -0.00389 -0.00389 1.16949 D49 2.96518 0.00000 0.00000 -0.00377 -0.00377 2.96141 D50 2.73055 -0.00001 0.00000 -0.00488 -0.00489 2.72567 D51 -0.82638 -0.00001 0.00000 -0.00382 -0.00382 -0.83020 D52 0.96542 0.00000 0.00000 -0.00370 -0.00370 0.96172 D53 -0.99434 -0.00001 0.00000 -0.00207 -0.00207 -0.99641 D54 3.04176 0.00000 0.00000 -0.00181 -0.00181 3.03995 D55 1.00324 0.00001 0.00000 -0.00175 -0.00175 1.00149 D56 1.12884 -0.00001 0.00000 -0.00170 -0.00171 1.12714 D57 -1.11824 0.00000 0.00000 -0.00145 -0.00145 -1.11969 D58 3.12642 0.00000 0.00000 -0.00138 -0.00139 3.12503 D59 -3.10855 -0.00001 0.00000 -0.00200 -0.00200 -3.11055 D60 0.92755 0.00000 0.00000 -0.00175 -0.00175 0.92580 D61 -1.11097 0.00000 0.00000 -0.00168 -0.00168 -1.11266 D62 2.37588 0.00000 0.00000 0.00054 0.00054 2.37642 D63 -1.78330 0.00003 0.00000 0.00042 0.00042 -1.78288 D64 0.30155 -0.00001 0.00000 0.00031 0.00031 0.30186 D65 -2.37685 0.00000 0.00000 0.00040 0.00040 -2.37645 D66 1.78268 0.00001 0.00000 0.00015 0.00015 1.78284 D67 -0.30210 0.00000 0.00000 0.00022 0.00022 -0.30188 D68 -0.00256 0.00000 0.00000 0.00243 0.00243 -0.00012 D69 1.77170 0.00000 0.00000 0.00114 0.00114 1.77284 D70 -1.91968 0.00000 0.00000 0.00171 0.00171 -1.91797 D71 -1.77395 0.00001 0.00000 0.00104 0.00105 -1.77290 D72 0.00031 0.00001 0.00000 -0.00025 -0.00025 0.00006 D73 2.59211 0.00000 0.00000 0.00032 0.00032 2.59243 D74 1.91612 0.00001 0.00000 0.00168 0.00168 1.91781 D75 -2.59280 0.00000 0.00000 0.00039 0.00039 -2.59241 D76 -0.00100 0.00000 0.00000 0.00096 0.00096 -0.00004 D77 2.16153 0.00000 0.00000 -0.00062 -0.00062 2.16091 D78 0.18813 0.00001 0.00000 -0.00068 -0.00068 0.18746 D79 -2.47138 0.00000 0.00000 -0.00015 -0.00015 -2.47152 D80 -2.16021 0.00001 0.00000 -0.00067 -0.00067 -2.16088 D81 -0.18667 0.00001 0.00000 -0.00073 -0.00073 -0.18740 D82 2.47169 0.00001 0.00000 -0.00021 -0.00021 2.47148 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.011262 0.001800 NO RMS Displacement 0.002299 0.001200 NO Predicted change in Energy=-3.803463D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.604202 1.302012 0.083640 2 6 0 -1.602656 2.713445 0.082075 3 6 0 -1.929446 3.373197 -1.088391 4 6 0 -2.941832 2.785693 -2.049653 5 6 0 -2.943748 1.228042 -2.047741 6 6 0 -1.932499 0.640407 -1.085361 7 1 0 -1.134531 0.762785 0.902406 8 1 0 -1.131841 3.253457 0.899667 9 1 0 -1.791056 4.451930 -1.142674 10 1 0 -3.937524 3.148312 -1.759306 11 1 0 -3.940223 0.868592 -1.756142 12 1 0 -1.796514 -0.438748 -1.137270 13 1 0 -2.777419 0.833667 -3.059230 14 1 0 -2.774183 3.177182 -3.062047 15 6 0 1.754815 2.002145 -1.286798 16 6 0 -0.110869 2.695012 -2.324452 17 6 0 -0.112568 1.311614 -2.322980 18 1 0 2.057861 2.002889 -0.236060 19 1 0 -0.441341 3.349124 -3.119661 20 1 0 -0.444609 0.656657 -3.116841 21 1 0 2.640732 2.000359 -1.946449 22 8 0 0.953991 0.858822 -1.549991 23 8 0 0.956762 3.146872 -1.552385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411435 0.000000 3 C 2.401926 1.382771 0.000000 4 C 2.922585 2.518507 1.514632 0.000000 5 C 2.518460 2.922510 2.559463 1.557654 0.000000 6 C 1.382774 2.401914 2.732794 2.559466 1.514634 7 H 1.087076 2.167294 3.377783 4.009133 3.491862 8 H 2.167294 1.087077 2.145434 3.491899 4.009056 9 H 3.385372 2.134908 1.088927 2.218837 3.541369 10 H 3.499952 3.005229 2.129102 1.098724 2.181335 11 H 3.004937 3.499535 3.280573 2.181332 1.098725 12 H 2.134913 3.385366 3.814575 3.541358 2.218849 13 H 3.387243 3.844662 3.324526 2.203789 1.098320 14 H 3.844537 3.387186 2.155764 1.098323 2.203796 15 C 3.694764 3.694912 3.936106 4.822281 4.822320 16 C 3.157435 2.831455 2.301087 2.845714 3.202151 17 C 2.831410 3.157496 3.012537 3.201930 2.845755 18 H 3.742210 3.742390 4.301491 5.375764 5.375748 19 H 3.975431 3.464658 2.518153 2.777558 3.451093 20 H 3.464710 3.975489 3.701208 3.450770 2.777617 21 H 4.756933 4.757073 4.848451 5.638478 5.638542 22 O 3.067494 3.555237 3.853487 4.374921 3.946701 23 O 3.555084 3.067563 2.932015 3.946741 4.375073 6 7 8 9 10 6 C 0.000000 7 H 2.145448 0.000000 8 H 3.377784 2.490675 0.000000 9 H 3.814577 4.268861 2.458060 0.000000 10 H 3.280841 4.542270 3.866917 2.585919 0.000000 11 H 2.129077 3.866650 4.541796 4.223218 2.279724 12 H 1.088927 2.458085 4.268873 4.890684 4.223488 13 H 2.155782 4.289366 4.923025 4.211641 2.897106 14 H 3.324297 4.922872 4.289322 2.505097 1.746805 15 C 3.935886 3.831051 3.831344 4.312241 5.825778 16 C 3.012488 3.897948 3.427708 2.703032 3.894632 17 C 2.300950 3.427644 3.898092 3.751270 4.280359 18 H 4.301238 3.609063 3.609431 4.651227 6.291018 19 H 3.701227 4.831842 4.079331 2.635600 3.756885 20 H 2.518133 4.079412 4.831976 4.484902 4.500189 21 H 4.848236 4.888781 4.889063 5.128060 6.680290 22 O 2.931793 3.222639 4.010710 4.540001 5.404858 23 O 3.853351 4.010410 3.222760 3.069453 4.898658 11 12 13 14 15 11 H 0.000000 12 H 2.586045 0.000000 13 H 1.746817 2.505024 0.000000 14 H 2.897348 4.211360 2.343519 0.000000 15 C 5.825692 4.311873 5.004798 5.004403 0.000000 16 C 4.280507 3.751166 3.333916 2.805313 2.244453 17 C 3.894678 2.702841 2.805696 3.333281 2.244465 18 H 6.290810 4.650803 5.719904 5.719600 1.093566 19 H 4.500489 4.484901 3.433430 2.339880 3.161778 20 H 3.757092 2.635576 2.340226 3.432633 3.161781 21 H 6.680276 5.127686 5.652948 5.652503 1.104532 22 O 4.898563 3.069087 4.025152 4.643317 1.420485 23 O 5.404863 4.539771 4.643879 4.024916 1.420502 16 17 18 19 20 16 C 0.000000 17 C 1.383400 0.000000 18 H 3.089305 3.089313 0.000000 19 H 1.081403 2.212293 4.046420 0.000000 20 H 2.212274 1.081405 4.046430 2.692471 0.000000 21 H 2.862995 2.863006 1.806979 3.562972 3.562960 22 O 2.259494 1.392867 2.062483 3.257671 2.109969 23 O 1.392875 2.259525 2.062481 2.109965 3.257688 21 22 23 21 H 0.000000 22 O 2.074942 0.000000 23 O 2.074978 2.288054 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 0.813558 0.705632 1.466772 2 6 0 0.813697 -0.705803 1.466708 3 6 0 1.102944 -1.366412 0.286883 4 6 0 2.082713 -0.778725 -0.707495 5 6 0 2.082775 0.778929 -0.707247 6 6 0 1.102735 1.366382 0.287005 7 1 0 0.370183 1.245171 2.299869 8 1 0 0.370466 -1.245504 2.299778 9 1 0 0.964183 -2.445367 0.238252 10 1 0 3.087790 -1.139843 -0.449410 11 1 0 3.087789 1.139880 -0.448679 12 1 0 0.963802 2.445317 0.238450 13 1 0 1.883056 1.172025 -1.713176 14 1 0 1.882610 -1.171494 -1.713479 15 6 0 -2.587511 0.000024 0.207357 16 6 0 -0.755817 -0.691720 -0.889892 17 6 0 -0.755772 0.691679 -0.889898 18 1 0 -2.856120 0.000038 1.267422 19 1 0 -0.450657 -1.346285 -1.694786 20 1 0 -0.450609 1.346185 -1.694840 21 1 0 -3.494476 0.000047 -0.423044 22 8 0 -1.797104 1.144022 -0.082994 23 8 0 -1.797140 -1.144032 -0.082946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534641 0.9990772 0.9274461 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 649.1505231736 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\endo_TS_03_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000415 0.000020 0.000137 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586533 A.U. after 8 cycles NFock= 8 Conv=0.42D-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 -0.000001116 0.000000238 -0.000000731 2 6 -0.000001169 -0.000000057 -0.000000728 3 6 0.000000021 -0.000003069 -0.000001451 4 6 0.000000360 0.000003828 0.000000009 5 6 0.000000457 -0.000003326 0.000000290 6 6 -0.000000263 0.000002760 -0.000001128 7 1 -0.000001559 -0.000000219 0.000000322 8 1 -0.000001440 0.000000082 0.000000222 9 1 -0.000000022 -0.000000138 -0.000000687 10 1 0.000000784 0.000000987 -0.000001919 11 1 0.000000845 -0.000001468 -0.000002931 12 1 -0.000001112 0.000000010 -0.000000226 13 1 0.000001276 -0.000000683 -0.000000259 14 1 0.000000283 0.000000901 -0.000000245 15 6 0.000018777 0.000002818 0.000020101 16 6 0.000000181 0.000011604 0.000001148 17 6 -0.000001795 0.000001503 0.000001936 18 1 0.000001011 -0.000000803 0.000002904 19 1 0.000000375 -0.000000449 -0.000000026 20 1 0.000000718 -0.000000648 0.000000300 21 1 -0.000001142 0.000003108 -0.000000528 22 8 -0.000004173 -0.000015504 -0.000004278 23 8 -0.000011297 -0.000001475 -0.000012094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020101 RMS 0.000004757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014928 RMS 0.000002204 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 5 6 7 8 9 10 12 13 15 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 --- -0.03811 0.00059 0.00206 0.00346 0.00455 Eigenvalues --- 0.01313 0.01402 0.01451 0.01591 0.02212 Eigenvalues --- 0.02312 0.02447 0.02683 0.03127 0.03309 Eigenvalues --- 0.03557 0.04067 0.04312 0.04569 0.04974 Eigenvalues --- 0.05134 0.05372 0.06474 0.06709 0.07443 Eigenvalues --- 0.07461 0.07960 0.08441 0.08756 0.09050 Eigenvalues --- 0.09978 0.10210 0.10611 0.11309 0.11790 Eigenvalues --- 0.11860 0.12701 0.14414 0.18384 0.18742 Eigenvalues --- 0.24028 0.25462 0.25847 0.25867 0.28516 Eigenvalues --- 0.29414 0.29865 0.30364 0.31509 0.31896 Eigenvalues --- 0.32057 0.32743 0.33989 0.35281 0.35293 Eigenvalues --- 0.35966 0.36065 0.37248 0.38915 0.39182 Eigenvalues --- 0.41351 0.41485 0.43646 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56511 -0.56460 0.17459 -0.17321 -0.15262 D79 R21 D11 D5 D14 1 0.15080 0.12254 0.11754 -0.11739 0.11356 RFO step: Lambda0=1.293479560D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015692 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R2 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34842 0.00000 0.00000 -0.00010 -0.00010 4.34832 R9 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R10 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R11 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R12 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34817 0.00000 0.00000 0.00014 0.00014 4.34831 R17 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R18 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R19 2.68433 0.00001 0.00000 0.00008 0.00008 2.68441 R20 2.68436 0.00001 0.00000 0.00005 0.00005 2.68441 R21 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63215 -0.00001 0.00000 -0.00004 -0.00004 2.63212 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63214 0.00001 0.00000 -0.00001 -0.00001 2.63213 A1 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A4 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A7 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A8 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A9 1.69844 0.00000 0.00000 0.00005 0.00005 1.69849 A10 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A11 1.64388 0.00000 0.00000 0.00005 0.00005 1.64393 A12 1.73630 0.00000 0.00000 -0.00003 -0.00003 1.73627 A13 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A14 1.88599 0.00000 0.00000 -0.00001 -0.00001 1.88597 A15 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A16 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A17 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A18 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A19 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96918 A20 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A21 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A22 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A23 1.92275 0.00000 0.00000 -0.00002 -0.00002 1.92274 A24 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83825 A25 2.10603 0.00000 0.00000 0.00004 0.00004 2.10607 A26 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A27 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A28 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A29 1.64401 0.00000 0.00000 -0.00007 -0.00007 1.64394 A30 1.73623 0.00000 0.00000 0.00003 0.00003 1.73626 A31 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A32 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A33 1.91217 0.00001 0.00000 0.00004 0.00004 1.91221 A34 1.91796 0.00000 0.00000 0.00000 0.00000 1.91795 A35 1.91799 0.00000 0.00000 -0.00005 -0.00005 1.91794 A36 1.87261 -0.00001 0.00000 -0.00001 -0.00001 1.87260 A37 1.86835 0.00000 0.00000 0.00003 0.00003 1.86838 A38 1.54601 0.00000 0.00000 0.00004 0.00004 1.54605 A39 1.78484 0.00000 0.00000 0.00000 0.00000 1.78484 A40 2.22091 0.00000 0.00000 -0.00003 -0.00003 2.22088 A41 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A42 2.03266 0.00000 0.00000 -0.00001 -0.00001 2.03264 A43 1.86842 0.00000 0.00000 -0.00004 -0.00004 1.86838 A44 1.54612 0.00000 0.00000 -0.00006 -0.00006 1.54605 A45 1.78475 0.00000 0.00000 0.00008 0.00008 1.78483 A46 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A47 1.90152 0.00000 0.00000 0.00004 0.00004 1.90156 A48 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A49 1.84717 0.00000 0.00000 0.00004 0.00004 1.84721 A50 1.84713 0.00001 0.00000 0.00009 0.00009 1.84722 D1 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D2 -2.89302 0.00000 0.00000 0.00003 0.00003 -2.89299 D3 2.89293 0.00000 0.00000 0.00005 0.00005 2.89298 D4 -0.00005 0.00000 0.00000 0.00004 0.00004 0.00000 D5 -0.58100 0.00000 0.00000 0.00004 0.00004 -0.58096 D6 2.98726 0.00000 0.00000 -0.00001 -0.00001 2.98725 D7 1.15239 0.00000 0.00000 -0.00004 -0.00004 1.15235 D8 2.81016 0.00000 0.00000 0.00003 0.00003 2.81018 D9 0.09522 0.00000 0.00000 -0.00002 -0.00002 0.09520 D10 -1.73964 0.00000 0.00000 -0.00005 -0.00005 -1.73969 D11 0.58090 0.00000 0.00000 0.00006 0.00006 0.58096 D12 -2.98722 0.00000 0.00000 -0.00002 -0.00002 -2.98724 D13 -1.15231 0.00000 0.00000 -0.00003 -0.00003 -1.15234 D14 -2.81025 0.00000 0.00000 0.00007 0.00007 -2.81019 D15 -0.09519 0.00000 0.00000 -0.00001 -0.00001 -0.09520 D16 1.73972 0.00000 0.00000 -0.00002 -0.00002 1.73970 D17 -0.55022 0.00000 0.00000 -0.00024 -0.00024 -0.55046 D18 1.55835 0.00000 0.00000 -0.00024 -0.00024 1.55810 D19 -2.72516 0.00000 0.00000 -0.00024 -0.00024 -2.72541 D20 3.00552 0.00000 0.00000 -0.00016 -0.00016 3.00536 D21 -1.16910 0.00000 0.00000 -0.00016 -0.00016 -1.16926 D22 0.83057 0.00000 0.00000 -0.00017 -0.00017 0.83041 D23 1.21359 0.00000 0.00000 -0.00015 -0.00015 1.21343 D24 -2.96103 0.00000 0.00000 -0.00016 -0.00016 -2.96119 D25 -0.96136 0.00000 0.00000 -0.00016 -0.00016 -0.96151 D26 0.99662 0.00000 0.00000 -0.00010 -0.00010 0.99652 D27 -3.03975 0.00000 0.00000 -0.00011 -0.00011 -3.03986 D28 -1.00133 0.00000 0.00000 -0.00011 -0.00011 -1.00144 D29 -1.12696 0.00000 0.00000 -0.00009 -0.00009 -1.12706 D30 1.11985 0.00000 0.00000 -0.00010 -0.00010 1.11975 D31 -3.12491 0.00000 0.00000 -0.00010 -0.00010 -3.12501 D32 3.11076 0.00000 0.00000 -0.00010 -0.00010 3.11066 D33 -0.92561 0.00000 0.00000 -0.00011 -0.00011 -0.92572 D34 1.11281 0.00000 0.00000 -0.00011 -0.00011 1.11270 D35 -0.00032 0.00000 0.00000 0.00030 0.00030 -0.00002 D36 2.09697 0.00000 0.00000 0.00033 0.00033 2.09730 D37 -2.16766 0.00000 0.00000 0.00032 0.00032 -2.16734 D38 -2.09766 0.00000 0.00000 0.00031 0.00031 -2.09734 D39 -0.00037 0.00000 0.00000 0.00034 0.00034 -0.00002 D40 2.01819 0.00000 0.00000 0.00033 0.00033 2.01853 D41 2.16699 0.00000 0.00000 0.00031 0.00031 2.16730 D42 -2.01891 0.00000 0.00000 0.00034 0.00034 -2.01857 D43 -0.00035 0.00000 0.00000 0.00033 0.00033 -0.00002 D44 0.55071 0.00000 0.00000 -0.00022 -0.00022 0.55049 D45 -3.00515 0.00000 0.00000 -0.00017 -0.00017 -3.00533 D46 -1.21324 0.00000 0.00000 -0.00017 -0.00017 -1.21341 D47 -1.55782 0.00000 0.00000 -0.00025 -0.00025 -1.55807 D48 1.16949 0.00000 0.00000 -0.00020 -0.00020 1.16929 D49 2.96141 0.00000 0.00000 -0.00020 -0.00020 2.96121 D50 2.72567 0.00000 0.00000 -0.00023 -0.00023 2.72544 D51 -0.83020 0.00000 0.00000 -0.00018 -0.00018 -0.83038 D52 0.96172 0.00000 0.00000 -0.00018 -0.00018 0.96154 D53 -0.99641 0.00000 0.00000 -0.00010 -0.00010 -0.99651 D54 3.03995 0.00000 0.00000 -0.00007 -0.00007 3.03987 D55 1.00149 0.00000 0.00000 -0.00003 -0.00003 1.00146 D56 1.12714 0.00000 0.00000 -0.00007 -0.00007 1.12706 D57 -1.11969 0.00000 0.00000 -0.00005 -0.00005 -1.11974 D58 3.12503 0.00000 0.00000 -0.00001 -0.00001 3.12502 D59 -3.11055 0.00000 0.00000 -0.00010 -0.00010 -3.11065 D60 0.92580 0.00000 0.00000 -0.00008 -0.00008 0.92573 D61 -1.11266 0.00000 0.00000 -0.00003 -0.00003 -1.11269 D62 2.37642 0.00000 0.00000 -0.00041 -0.00041 2.37601 D63 -1.78288 0.00000 0.00000 -0.00039 -0.00039 -1.78326 D64 0.30186 0.00000 0.00000 -0.00045 -0.00045 0.30141 D65 -2.37645 0.00000 0.00000 0.00044 0.00044 -2.37601 D66 1.78284 0.00000 0.00000 0.00043 0.00043 1.78327 D67 -0.30188 0.00000 0.00000 0.00046 0.00046 -0.30142 D68 -0.00012 0.00000 0.00000 0.00012 0.00012 -0.00001 D69 1.77284 0.00000 0.00000 0.00000 0.00000 1.77284 D70 -1.91797 0.00000 0.00000 0.00003 0.00003 -1.91794 D71 -1.77290 0.00000 0.00000 0.00005 0.00005 -1.77286 D72 0.00006 0.00000 0.00000 -0.00007 -0.00007 -0.00001 D73 2.59243 0.00000 0.00000 -0.00004 -0.00004 2.59239 D74 1.91781 0.00000 0.00000 0.00013 0.00013 1.91794 D75 -2.59241 0.00000 0.00000 0.00001 0.00001 -2.59240 D76 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D77 2.16091 0.00000 0.00000 -0.00027 -0.00027 2.16064 D78 0.18746 0.00000 0.00000 -0.00030 -0.00030 0.18716 D79 -2.47152 0.00000 0.00000 -0.00022 -0.00022 -2.47175 D80 -2.16088 0.00000 0.00000 0.00024 0.00024 -2.16064 D81 -0.18740 0.00000 0.00000 0.00025 0.00025 -0.18715 D82 2.47148 0.00000 0.00000 0.00028 0.00028 2.47176 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000720 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-4.092065D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3011 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0987 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0983 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0983 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,17) 2.301 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5408 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7619 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1314 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.542 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7618 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1303 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6707 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0005 -DE/DX = 0.0 ! ! A9 A(2,3,16) 97.3134 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9485 -DE/DX = 0.0 ! ! A11 A(4,3,16) 94.1873 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.4826 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8256 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.0591 -DE/DX = 0.0 ! ! A15 A(3,4,14) 110.1643 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.1836 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.9628 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3237 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8258 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.1834 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.9623 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.057 -DE/DX = 0.0 ! ! A23 A(6,5,13) 110.1657 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3248 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6667 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.0007 -DE/DX = 0.0 ! ! A27 A(1,6,17) 97.3171 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9494 -DE/DX = 0.0 ! ! A29 A(5,6,17) 94.1947 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.4785 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5831 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5607 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5594 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.8907 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.8925 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2925 -DE/DX = 0.0 ! ! A37 A(3,16,17) 107.0485 -DE/DX = 0.0 ! ! A38 A(3,16,19) 88.5799 -DE/DX = 0.0 ! ! A39 A(3,16,23) 102.2637 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.249 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.951 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4626 -DE/DX = 0.0 ! ! A43 A(6,17,16) 107.0527 -DE/DX = 0.0 ! ! A44 A(6,17,20) 88.5859 -DE/DX = 0.0 ! ! A45 A(6,17,22) 102.2586 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2468 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9492 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4635 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.835 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8329 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0028 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -165.7579 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 165.7525 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0026 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -33.2888 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.1571 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 66.0271 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 161.0101 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.456 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -99.674 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 33.2832 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.1551 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -66.0226 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -161.0156 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.4539 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 99.6786 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -31.5253 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 89.2867 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -156.1404 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.2035 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -66.9845 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 47.5884 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 69.5335 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -169.6545 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) -55.0816 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 57.1019 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -174.165 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -57.3718 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -64.5703 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 64.1627 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -179.0441 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) 178.2333 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -53.0336 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) 63.7596 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0183 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.1474 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -124.1976 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.1868 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.021 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 115.6339 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 124.1592 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -115.675 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.02 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 31.5536 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -172.1827 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -69.5134 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -89.2568 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 67.0069 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) 169.6763 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 156.1693 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -47.5669 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) 55.1024 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) -57.0901 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) 174.1761 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) 57.3811 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 64.5801 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -64.1537 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) 179.0513 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) -178.2216 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) 53.0445 -DE/DX = 0.0 ! ! D61 D(12,6,17,22) -63.7505 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 136.1588 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -102.1512 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 17.2954 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -136.1607 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 102.1491 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -17.2964 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) -0.0071 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 101.5763 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) -109.8917 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -101.5799 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0035 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 148.5355 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) 109.8822 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -148.5344 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0024 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) 123.811 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 10.7406 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -141.6079 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) -123.8092 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -10.7371 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 141.6053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.604202 1.302012 0.083640 2 6 0 -1.602656 2.713445 0.082075 3 6 0 -1.929446 3.373197 -1.088391 4 6 0 -2.941832 2.785693 -2.049653 5 6 0 -2.943748 1.228042 -2.047741 6 6 0 -1.932499 0.640407 -1.085361 7 1 0 -1.134531 0.762785 0.902406 8 1 0 -1.131841 3.253457 0.899667 9 1 0 -1.791056 4.451930 -1.142674 10 1 0 -3.937524 3.148312 -1.759306 11 1 0 -3.940223 0.868592 -1.756142 12 1 0 -1.796514 -0.438748 -1.137270 13 1 0 -2.777419 0.833667 -3.059230 14 1 0 -2.774183 3.177182 -3.062047 15 6 0 1.754815 2.002145 -1.286798 16 6 0 -0.110869 2.695012 -2.324452 17 6 0 -0.112568 1.311614 -2.322980 18 1 0 2.057861 2.002889 -0.236060 19 1 0 -0.441341 3.349124 -3.119661 20 1 0 -0.444609 0.656657 -3.116841 21 1 0 2.640732 2.000359 -1.946449 22 8 0 0.953991 0.858822 -1.549991 23 8 0 0.956762 3.146872 -1.552385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411435 0.000000 3 C 2.401926 1.382771 0.000000 4 C 2.922585 2.518507 1.514632 0.000000 5 C 2.518460 2.922510 2.559463 1.557654 0.000000 6 C 1.382774 2.401914 2.732794 2.559466 1.514634 7 H 1.087076 2.167294 3.377783 4.009133 3.491862 8 H 2.167294 1.087077 2.145434 3.491899 4.009056 9 H 3.385372 2.134908 1.088927 2.218837 3.541369 10 H 3.499952 3.005229 2.129102 1.098724 2.181335 11 H 3.004937 3.499535 3.280573 2.181332 1.098725 12 H 2.134913 3.385366 3.814575 3.541358 2.218849 13 H 3.387243 3.844662 3.324526 2.203789 1.098320 14 H 3.844537 3.387186 2.155764 1.098323 2.203796 15 C 3.694764 3.694912 3.936106 4.822281 4.822320 16 C 3.157435 2.831455 2.301087 2.845714 3.202151 17 C 2.831410 3.157496 3.012537 3.201930 2.845755 18 H 3.742210 3.742390 4.301491 5.375764 5.375748 19 H 3.975431 3.464658 2.518153 2.777558 3.451093 20 H 3.464710 3.975489 3.701208 3.450770 2.777617 21 H 4.756933 4.757073 4.848451 5.638478 5.638542 22 O 3.067494 3.555237 3.853487 4.374921 3.946701 23 O 3.555084 3.067563 2.932015 3.946741 4.375073 6 7 8 9 10 6 C 0.000000 7 H 2.145448 0.000000 8 H 3.377784 2.490675 0.000000 9 H 3.814577 4.268861 2.458060 0.000000 10 H 3.280841 4.542270 3.866917 2.585919 0.000000 11 H 2.129077 3.866650 4.541796 4.223218 2.279724 12 H 1.088927 2.458085 4.268873 4.890684 4.223488 13 H 2.155782 4.289366 4.923025 4.211641 2.897106 14 H 3.324297 4.922872 4.289322 2.505097 1.746805 15 C 3.935886 3.831051 3.831344 4.312241 5.825778 16 C 3.012488 3.897948 3.427708 2.703032 3.894632 17 C 2.300950 3.427644 3.898092 3.751270 4.280359 18 H 4.301238 3.609063 3.609431 4.651227 6.291018 19 H 3.701227 4.831842 4.079331 2.635600 3.756885 20 H 2.518133 4.079412 4.831976 4.484902 4.500189 21 H 4.848236 4.888781 4.889063 5.128060 6.680290 22 O 2.931793 3.222639 4.010710 4.540001 5.404858 23 O 3.853351 4.010410 3.222760 3.069453 4.898658 11 12 13 14 15 11 H 0.000000 12 H 2.586045 0.000000 13 H 1.746817 2.505024 0.000000 14 H 2.897348 4.211360 2.343519 0.000000 15 C 5.825692 4.311873 5.004798 5.004403 0.000000 16 C 4.280507 3.751166 3.333916 2.805313 2.244453 17 C 3.894678 2.702841 2.805696 3.333281 2.244465 18 H 6.290810 4.650803 5.719904 5.719600 1.093566 19 H 4.500489 4.484901 3.433430 2.339880 3.161778 20 H 3.757092 2.635576 2.340226 3.432633 3.161781 21 H 6.680276 5.127686 5.652948 5.652503 1.104532 22 O 4.898563 3.069087 4.025152 4.643317 1.420485 23 O 5.404863 4.539771 4.643879 4.024916 1.420502 16 17 18 19 20 16 C 0.000000 17 C 1.383400 0.000000 18 H 3.089305 3.089313 0.000000 19 H 1.081403 2.212293 4.046420 0.000000 20 H 2.212274 1.081405 4.046430 2.692471 0.000000 21 H 2.862995 2.863006 1.806979 3.562972 3.562960 22 O 2.259494 1.392867 2.062483 3.257671 2.109969 23 O 1.392875 2.259525 2.062481 2.109965 3.257688 21 22 23 21 H 0.000000 22 O 2.074942 0.000000 23 O 2.074978 2.288054 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 0.813558 0.705632 1.466772 2 6 0 0.813697 -0.705803 1.466708 3 6 0 1.102944 -1.366412 0.286883 4 6 0 2.082713 -0.778725 -0.707495 5 6 0 2.082775 0.778929 -0.707247 6 6 0 1.102735 1.366382 0.287005 7 1 0 0.370183 1.245171 2.299869 8 1 0 0.370466 -1.245504 2.299778 9 1 0 0.964183 -2.445367 0.238252 10 1 0 3.087790 -1.139843 -0.449410 11 1 0 3.087789 1.139880 -0.448679 12 1 0 0.963802 2.445317 0.238450 13 1 0 1.883056 1.172025 -1.713176 14 1 0 1.882610 -1.171494 -1.713479 15 6 0 -2.587511 0.000024 0.207357 16 6 0 -0.755817 -0.691720 -0.889892 17 6 0 -0.755772 0.691679 -0.889898 18 1 0 -2.856120 0.000038 1.267422 19 1 0 -0.450657 -1.346285 -1.694786 20 1 0 -0.450609 1.346185 -1.694840 21 1 0 -3.494476 0.000047 -0.423044 22 8 0 -1.797104 1.144022 -0.082994 23 8 0 -1.797140 -1.144032 -0.082946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534641 0.9990772 0.9274461 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28601 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18561 -10.18500 -10.18499 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10212 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45145 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27464 -0.19649 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14568 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21253 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54683 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69176 0.72548 0.73815 0.74708 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82475 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84911 0.85913 0.86661 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98559 1.01134 Alpha virt. eigenvalues -- 1.05345 1.07616 1.12041 1.12969 1.14031 Alpha virt. eigenvalues -- 1.14813 1.19961 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31430 1.32934 1.39990 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53314 1.56393 1.58413 Alpha virt. eigenvalues -- 1.62899 1.64405 1.67981 1.73244 1.74684 Alpha virt. eigenvalues -- 1.75979 1.79219 1.85800 1.87088 1.89384 Alpha virt. eigenvalues -- 1.89863 1.94418 1.96129 1.96314 1.98890 Alpha virt. eigenvalues -- 2.01320 2.01548 2.02325 2.05930 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18119 2.18368 2.23787 Alpha virt. eigenvalues -- 2.26190 2.27829 2.27965 2.31630 2.31861 Alpha virt. eigenvalues -- 2.37241 2.41460 2.44861 2.45991 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51090 2.55038 2.59079 2.63365 Alpha virt. eigenvalues -- 2.64876 2.67413 2.69190 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76756 2.80347 2.88870 2.89680 2.94339 Alpha virt. eigenvalues -- 3.13277 3.13758 4.01185 4.12435 4.12774 Alpha virt. eigenvalues -- 4.22311 4.28838 4.36077 4.37992 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28601 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 2 2S -0.00007 0.00005 -0.00003 -0.00021 0.00032 3 2PX 0.00003 -0.00006 0.00004 0.00009 -0.00005 4 2PY -0.00001 0.00001 0.00001 0.00005 0.00003 5 2PZ 0.00001 -0.00003 -0.00004 0.00014 -0.00014 6 3S 0.00083 -0.00051 0.00056 0.00021 -0.00042 7 3PX -0.00007 0.00007 -0.00004 -0.00015 0.00041 8 3PY -0.00025 0.00015 0.00012 -0.00018 0.00110 9 3PZ -0.00025 0.00022 -0.00013 -0.00010 -0.00054 10 4XX -0.00005 0.00007 -0.00003 -0.00015 0.00015 11 4YY -0.00002 0.00005 -0.00001 -0.00013 0.00013 12 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 13 4XY 0.00002 0.00000 -0.00001 0.00004 -0.00008 14 4XZ 0.00000 0.00002 -0.00002 0.00003 -0.00002 15 4YZ 0.00001 -0.00001 0.00000 -0.00004 -0.00001 16 2 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 17 2S 0.00008 -0.00002 -0.00003 -0.00021 -0.00032 18 2PX -0.00007 -0.00002 0.00004 0.00009 0.00005 19 2PY -0.00001 0.00000 -0.00001 -0.00005 0.00002 20 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 21 3S -0.00091 0.00034 0.00056 0.00021 0.00042 22 3PX 0.00010 -0.00002 -0.00004 -0.00015 -0.00041 23 3PY -0.00027 0.00010 -0.00012 0.00018 0.00110 24 3PZ 0.00033 -0.00006 -0.00013 -0.00010 0.00054 25 4XX 0.00009 0.00001 -0.00003 -0.00015 -0.00015 26 4YY 0.00005 0.00001 -0.00001 -0.00013 -0.00013 27 4ZZ 0.00004 0.00000 0.00000 -0.00014 -0.00013 28 4XY 0.00001 -0.00001 0.00001 -0.00004 -0.00008 29 4XZ 0.00002 0.00001 -0.00002 0.00003 0.00002 30 4YZ 0.00001 0.00000 0.00000 0.00004 -0.00001 31 3 C 1S -0.00002 -0.00001 0.00003 -0.00009 -0.00025 32 2S -0.00013 -0.00004 0.00008 -0.00040 -0.00093 33 2PX -0.00004 -0.00003 -0.00004 0.00006 0.00005 34 2PY 0.00000 -0.00001 0.00004 -0.00007 -0.00013 35 2PZ 0.00003 0.00002 0.00002 -0.00002 -0.00005 36 3S 0.00103 0.00012 -0.00054 0.00142 0.00418 37 3PX 0.00010 0.00011 0.00018 -0.00077 -0.00117 38 3PY 0.00042 0.00002 -0.00038 0.00027 0.00133 39 3PZ -0.00026 -0.00019 -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 -0.00002 -0.00002 0.00000 -0.00001 46 4 C 1S 0.00002 0.00000 -0.00002 -0.00007 -0.00005 47 2S 0.00013 0.00002 -0.00005 -0.00009 -0.00007 48 2PX -0.00001 0.00001 0.00004 0.00013 0.00014 49 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 50 2PZ -0.00002 -0.00001 0.00000 0.00005 -0.00002 51 3S -0.00096 -0.00007 0.00003 0.00021 -0.00052 52 3PX 0.00047 -0.00001 -0.00022 -0.00031 -0.00031 53 3PY -0.00011 0.00013 0.00017 -0.00004 -0.00019 54 3PZ -0.00017 -0.00005 0.00006 -0.00028 -0.00052 55 4XX 0.00001 -0.00001 -0.00002 -0.00005 -0.00006 56 4YY 0.00002 0.00001 -0.00003 -0.00005 -0.00005 57 4ZZ 0.00002 0.00000 -0.00002 -0.00003 -0.00003 58 4XY 0.00000 -0.00001 0.00000 0.00003 -0.00001 59 4XZ 0.00003 0.00001 -0.00002 0.00002 0.00001 60 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 61 5 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00005 62 2S -0.00007 0.00011 -0.00005 -0.00009 0.00007 63 2PX 0.00002 0.00000 0.00004 0.00013 -0.00014 64 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 65 2PZ 0.00001 -0.00002 0.00000 0.00005 0.00002 66 3S 0.00053 -0.00080 0.00003 0.00021 0.00052 67 3PX -0.00030 0.00037 -0.00022 -0.00031 0.00031 68 3PY -0.00017 0.00000 -0.00017 0.00004 -0.00019 69 3PZ 0.00006 -0.00016 0.00006 -0.00029 0.00052 70 4XX -0.00001 0.00001 -0.00002 -0.00005 0.00006 71 4YY -0.00001 0.00003 -0.00003 -0.00005 0.00004 72 4ZZ -0.00001 0.00002 -0.00002 -0.00003 0.00003 73 4XY 0.00001 0.00001 0.00000 -0.00003 -0.00001 74 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 75 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 76 6 C 1S 0.00001 -0.00002 0.00003 -0.00009 0.00025 77 2S 0.00005 -0.00013 0.00008 -0.00040 0.00093 78 2PX 0.00001 -0.00005 -0.00004 0.00006 -0.00005 79 2PY 0.00001 0.00001 -0.00004 0.00007 -0.00013 80 2PZ 0.00000 0.00003 0.00002 -0.00002 0.00005 81 3S -0.00054 0.00089 -0.00054 0.00143 -0.00418 82 3PX 0.00003 0.00014 0.00018 -0.00077 0.00116 83 3PY 0.00024 -0.00035 0.00038 -0.00028 0.00133 84 3PZ 0.00001 -0.00032 -0.00029 -0.00005 -0.00027 85 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 86 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 87 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 88 4XY 0.00000 -0.00001 -0.00002 0.00008 -0.00014 89 4XZ 0.00001 -0.00001 0.00002 0.00008 -0.00009 90 4YZ 0.00000 0.00002 0.00002 0.00000 -0.00001 91 7 H 1S -0.00003 0.00003 -0.00003 0.00005 0.00002 92 2S 0.00004 -0.00004 -0.00005 -0.00014 0.00013 93 8 H 1S 0.00004 0.00000 -0.00003 0.00005 -0.00002 94 2S -0.00006 0.00000 -0.00005 -0.00014 -0.00013 95 9 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 96 2S 0.00007 0.00001 -0.00012 -0.00010 -0.00006 97 10 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 98 2S -0.00010 0.00003 0.00011 0.00031 0.00036 99 11 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 100 2S 0.00008 -0.00006 0.00011 0.00031 -0.00036 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 102 2S -0.00004 0.00006 -0.00012 -0.00010 0.00006 103 13 H 1S -0.00004 0.00005 -0.00002 -0.00003 0.00004 104 2S 0.00002 -0.00002 0.00007 -0.00036 0.00027 105 14 H 1S 0.00007 0.00000 -0.00002 -0.00003 -0.00004 106 2S -0.00003 0.00000 0.00007 -0.00036 -0.00027 107 15 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 108 2S 0.00016 0.00033 0.04865 -0.00053 0.00000 109 2PX 0.00012 0.00024 0.00093 0.00014 0.00000 110 2PY -0.00039 0.00019 0.00000 0.00000 0.00006 111 2PZ -0.00003 -0.00006 -0.00040 -0.00001 0.00000 112 3S -0.00121 -0.00249 -0.01346 0.00269 0.00000 113 3PX -0.00036 -0.00073 -0.00021 0.00125 0.00000 114 3PY 0.00106 -0.00052 0.00000 0.00000 0.00003 115 3PZ 0.00005 0.00010 0.00041 -0.00116 0.00000 116 4XX 0.00006 0.00013 -0.00874 0.00018 0.00000 117 4YY 0.00016 0.00034 -0.00875 0.00004 0.00000 118 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 119 4XY -0.00017 0.00008 0.00000 0.00000 -0.00004 120 4XZ -0.00002 -0.00005 -0.00006 -0.00017 0.00000 121 4YZ 0.00005 -0.00003 0.00000 0.00000 0.00006 122 16 C 1S 0.00001 0.00000 -0.00012 0.70127 0.70314 123 2S 0.00025 0.00015 -0.00037 0.03456 0.03566 124 2PX -0.00026 -0.00003 -0.00006 -0.00042 -0.00032 125 2PY -0.00013 -0.00007 -0.00013 -0.00028 0.00007 126 2PZ 0.00022 0.00005 0.00003 0.00052 0.00061 127 3S -0.00204 -0.00047 0.00100 -0.00725 -0.01892 128 3PX 0.00112 -0.00013 -0.00084 -0.00005 -0.00002 129 3PY 0.00064 0.00024 0.00051 0.00056 -0.00447 130 3PZ -0.00103 0.00009 0.00071 -0.00059 -0.00249 131 4XX 0.00010 0.00001 0.00012 -0.00637 -0.00612 132 4YY 0.00012 -0.00007 -0.00003 -0.00642 -0.00590 133 4ZZ 0.00006 -0.00003 -0.00006 -0.00634 -0.00608 134 4XY 0.00006 0.00005 -0.00004 0.00009 -0.00004 135 4XZ -0.00007 -0.00001 -0.00017 -0.00020 -0.00020 136 4YZ -0.00006 -0.00005 -0.00001 0.00008 0.00001 137 17 C 1S -0.00001 0.00000 -0.00012 0.70279 -0.70161 138 2S -0.00003 0.00029 -0.00037 0.03464 -0.03558 139 2PX 0.00013 -0.00022 -0.00006 -0.00042 0.00032 140 2PY -0.00002 0.00015 0.00013 0.00028 0.00007 141 2PZ -0.00010 0.00020 0.00003 0.00052 -0.00061 142 3S 0.00089 -0.00189 0.00100 -0.00729 0.01890 143 3PX -0.00080 0.00080 -0.00084 -0.00005 0.00001 144 3PY 0.00021 -0.00065 -0.00051 -0.00055 -0.00447 145 3PZ 0.00071 -0.00076 0.00071 -0.00060 0.00249 146 4XX -0.00005 0.00008 0.00012 -0.00639 0.00610 147 4YY -0.00014 0.00005 -0.00003 -0.00643 0.00589 148 4ZZ -0.00006 0.00003 -0.00006 -0.00635 0.00607 149 4XY 0.00000 -0.00008 0.00004 -0.00009 -0.00004 150 4XZ 0.00004 -0.00006 -0.00017 -0.00020 0.00020 151 4YZ 0.00001 0.00008 0.00001 -0.00008 0.00001 152 18 H 1S 0.00007 0.00015 -0.00017 -0.00001 0.00000 153 2S 0.00006 0.00012 0.00248 0.00023 0.00000 154 19 H 1S 0.00006 0.00010 0.00006 -0.00027 -0.00008 155 2S -0.00003 0.00009 0.00031 0.00163 0.00089 156 20 H 1S 0.00004 0.00011 0.00006 -0.00027 0.00008 157 2S 0.00009 0.00004 0.00031 0.00163 -0.00088 158 21 H 1S 0.00006 0.00012 -0.00010 -0.00021 0.00000 159 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 160 22 O 1S -0.32328 0.93859 -0.00006 -0.00003 0.00013 161 2S -0.00831 0.02437 0.00005 0.00011 0.00031 162 2PX -0.00005 0.00011 0.00010 -0.00010 0.00007 163 2PY 0.00031 -0.00082 0.00000 -0.00004 -0.00003 164 2PZ 0.00010 -0.00030 -0.00005 0.00003 -0.00003 165 3S -0.00453 0.01235 0.00094 -0.00008 -0.00324 166 3PX -0.00016 0.00027 -0.00058 0.00043 -0.00052 167 3PY 0.00004 -0.00039 0.00045 0.00072 0.00023 168 3PZ 0.00015 -0.00016 0.00039 0.00015 0.00001 169 4XX 0.00268 -0.00777 -0.00014 -0.00015 0.00034 170 4YY 0.00266 -0.00785 -0.00049 -0.00001 0.00036 171 4ZZ 0.00272 -0.00774 0.00005 -0.00005 0.00033 172 4XY 0.00001 -0.00003 -0.00025 0.00004 -0.00016 173 4XZ 0.00000 0.00003 0.00017 0.00030 -0.00037 174 4YZ 0.00000 -0.00001 0.00004 -0.00014 0.00014 175 23 O 1S 0.93859 0.32330 -0.00006 -0.00003 -0.00013 176 2S 0.02432 0.00846 0.00005 0.00011 -0.00031 177 2PX 0.00012 0.00003 0.00010 -0.00010 -0.00007 178 2PY 0.00084 0.00026 0.00000 0.00004 -0.00003 179 2PZ -0.00030 -0.00010 -0.00005 0.00003 0.00003 180 3S 0.01252 0.00404 0.00094 -0.00008 0.00324 181 3PX 0.00031 0.00004 -0.00058 0.00043 0.00052 182 3PY 0.00033 0.00021 -0.00045 -0.00072 0.00023 183 3PZ -0.00022 0.00002 0.00039 0.00015 -0.00001 184 4XX -0.00777 -0.00267 -0.00014 -0.00015 -0.00034 185 4YY -0.00782 -0.00273 -0.00049 -0.00001 -0.00036 186 4ZZ -0.00777 -0.00262 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 0.00001 -0.00004 0.00014 0.00014 6 7 8 9 10 O O O O O Eigenvalues -- -10.18579 -10.18561 -10.18500 -10.18499 -10.16918 1 1 C 1S 0.00170 0.00238 -0.01223 0.01406 0.69873 2 2S -0.00016 -0.00012 -0.00037 0.00036 0.03474 3 2PX -0.00008 -0.00004 0.00011 -0.00009 -0.00014 4 2PY 0.00005 -0.00007 0.00011 -0.00010 0.00011 5 2PZ 0.00013 0.00012 0.00004 0.00013 -0.00024 6 3S 0.00108 0.00157 -0.00919 0.00359 -0.00776 7 3PX 0.00017 0.00023 -0.00198 0.00053 0.00012 8 3PY 0.00017 0.00036 0.00028 0.00048 -0.00069 9 3PZ -0.00065 -0.00122 0.00498 -0.00165 0.00107 10 4XX -0.00012 -0.00009 0.00013 -0.00021 -0.00667 11 4YY -0.00005 -0.00011 0.00023 -0.00021 -0.00672 12 4ZZ -0.00008 -0.00007 0.00017 -0.00024 -0.00656 13 4XY -0.00003 -0.00006 0.00004 -0.00002 -0.00002 14 4XZ -0.00004 -0.00002 -0.00002 0.00003 -0.00010 15 4YZ -0.00004 0.00001 -0.00009 0.00017 0.00001 16 2 C 1S 0.00172 -0.00236 0.01367 0.01267 0.70484 17 2S -0.00016 0.00012 0.00040 0.00032 0.03505 18 2PX -0.00008 0.00004 -0.00012 -0.00007 -0.00014 19 2PY -0.00005 -0.00007 0.00012 0.00008 -0.00011 20 2PZ 0.00013 -0.00012 -0.00003 0.00014 -0.00024 21 3S 0.00109 -0.00156 0.00953 0.00258 -0.00790 22 3PX 0.00017 -0.00023 0.00202 0.00032 0.00012 23 3PY -0.00018 0.00036 0.00023 -0.00050 0.00066 24 3PZ -0.00066 0.00122 -0.00513 -0.00111 0.00109 25 4XX -0.00012 0.00009 -0.00015 -0.00020 -0.00673 26 4YY -0.00005 0.00011 -0.00026 -0.00018 -0.00677 27 4ZZ -0.00008 0.00007 -0.00020 -0.00022 -0.00661 28 4XY 0.00003 -0.00005 0.00004 0.00002 0.00002 29 4XZ -0.00004 0.00002 0.00002 0.00003 -0.00010 30 4YZ 0.00004 0.00002 -0.00011 -0.00015 -0.00001 31 3 C 1S 0.10663 -0.13889 0.72462 0.65602 -0.01378 32 2S 0.00520 -0.00699 0.03773 0.03283 -0.00088 33 2PX -0.00010 -0.00003 -0.00015 -0.00003 -0.00002 34 2PY -0.00007 -0.00006 0.00053 0.00010 -0.00007 35 2PZ 0.00007 0.00009 -0.00021 -0.00009 -0.00022 36 3S 0.00061 -0.00020 -0.02358 -0.01161 0.00250 37 3PX 0.00119 -0.00127 -0.00034 -0.00002 -0.00029 38 3PY 0.00040 -0.00037 -0.00692 -0.00082 0.00055 39 3PZ -0.00132 0.00138 -0.00021 0.00033 0.00130 40 4XX -0.00119 0.00140 -0.00622 -0.00605 0.00008 41 4YY -0.00101 0.00131 -0.00604 -0.00582 0.00013 42 4ZZ -0.00115 0.00134 -0.00611 -0.00585 -0.00004 43 4XY -0.00003 0.00001 0.00004 0.00003 0.00000 44 4XZ 0.00006 -0.00009 -0.00001 -0.00013 0.00003 45 4YZ 0.00007 -0.00007 0.00002 0.00008 -0.00003 46 4 C 1S 0.69813 -0.68419 -0.14519 -0.09841 0.00025 47 2S 0.03501 -0.03498 -0.00802 -0.00512 -0.00017 48 2PX -0.00009 0.00014 -0.00013 0.00007 -0.00002 49 2PY -0.00002 -0.00006 0.00008 0.00000 -0.00004 50 2PZ 0.00002 -0.00002 0.00002 -0.00008 -0.00010 51 3S -0.00990 0.01792 0.01314 0.00389 0.00051 52 3PX 0.00049 -0.00110 -0.00258 -0.00093 -0.00003 53 3PY 0.00102 0.00255 0.00155 -0.00066 -0.00004 54 3PZ -0.00032 0.00046 0.00318 0.00082 0.00041 55 4XX -0.00634 0.00594 0.00116 0.00075 -0.00004 56 4YY -0.00665 0.00586 0.00108 0.00081 -0.00005 57 4ZZ -0.00634 0.00596 0.00108 0.00070 -0.00004 58 4XY -0.00006 -0.00001 -0.00015 -0.00012 0.00001 59 4XZ 0.00008 -0.00010 0.00005 0.00007 -0.00006 60 4YZ 0.00004 0.00000 0.00014 0.00010 -0.00001 61 5 C 1S 0.68995 0.69241 0.13393 -0.11339 0.00025 62 2S 0.03459 0.03540 0.00743 -0.00595 -0.00017 63 2PX -0.00008 -0.00014 0.00013 0.00005 -0.00002 64 2PY 0.00002 -0.00006 0.00008 -0.00001 0.00004 65 2PZ 0.00002 0.00002 -0.00003 -0.00008 -0.00010 66 3S -0.00969 -0.01804 -0.01265 0.00528 0.00051 67 3PX 0.00047 0.00111 0.00246 -0.00120 -0.00003 68 3PY -0.00105 0.00253 0.00161 0.00049 0.00004 69 3PZ -0.00031 -0.00046 -0.00307 0.00116 0.00041 70 4XX -0.00627 -0.00601 -0.00108 0.00087 -0.00004 71 4YY -0.00658 -0.00594 -0.00099 0.00092 -0.00005 72 4ZZ -0.00627 -0.00604 -0.00100 0.00082 -0.00004 73 4XY 0.00006 -0.00001 -0.00014 0.00013 -0.00001 74 4XZ 0.00008 0.00010 -0.00004 0.00007 -0.00006 75 4YZ -0.00004 0.00000 0.00013 -0.00012 0.00001 76 6 C 1S 0.10511 0.14012 -0.65006 0.72996 -0.01366 77 2S 0.00512 0.00705 -0.03399 0.03668 -0.00087 78 2PX -0.00010 0.00002 0.00014 -0.00005 -0.00002 79 2PY 0.00007 -0.00006 0.00051 -0.00016 0.00007 80 2PZ 0.00007 -0.00009 0.00020 -0.00011 -0.00022 81 3S 0.00061 0.00021 0.02219 -0.01407 0.00247 82 3PX 0.00118 0.00128 0.00033 -0.00005 -0.00029 83 3PY -0.00039 -0.00037 -0.00679 0.00155 -0.00054 84 3PZ -0.00130 -0.00140 0.00024 0.00030 0.00129 85 4XX -0.00117 -0.00142 0.00553 -0.00668 0.00008 86 4YY -0.00099 -0.00132 0.00538 -0.00643 0.00013 87 4ZZ -0.00114 -0.00135 0.00544 -0.00647 -0.00004 88 4XY 0.00003 0.00001 0.00003 -0.00003 0.00000 89 4XZ 0.00006 0.00009 0.00000 -0.00013 0.00003 90 4YZ -0.00007 -0.00007 0.00001 -0.00008 0.00003 91 7 H 1S -0.00001 -0.00001 -0.00006 -0.00008 -0.00030 92 2S 0.00027 0.00029 -0.00095 0.00029 0.00136 93 8 H 1S -0.00001 0.00001 0.00005 -0.00008 -0.00030 94 2S 0.00027 -0.00028 0.00098 0.00018 0.00137 95 9 H 1S -0.00011 0.00008 -0.00017 -0.00008 -0.00003 96 2S 0.00042 -0.00024 0.00035 0.00164 0.00004 97 10 H 1S -0.00012 -0.00015 -0.00042 -0.00008 -0.00005 98 2S 0.00182 -0.00184 -0.00031 -0.00015 -0.00015 99 11 H 1S -0.00012 0.00015 0.00041 -0.00013 -0.00005 100 2S 0.00180 0.00186 0.00029 -0.00019 -0.00015 101 12 H 1S -0.00011 -0.00008 0.00016 -0.00010 -0.00003 102 2S 0.00042 0.00025 -0.00017 0.00167 0.00004 103 13 H 1S -0.00009 0.00026 0.00025 -0.00008 0.00001 104 2S 0.00192 0.00211 0.00015 -0.00032 0.00023 105 14 H 1S -0.00009 -0.00026 -0.00026 -0.00005 0.00001 106 2S 0.00194 -0.00209 -0.00018 -0.00030 0.00023 107 15 C 1S -0.00001 0.00000 0.00000 0.00000 0.00001 108 2S -0.00007 0.00000 0.00000 0.00007 0.00000 109 2PX -0.00001 0.00000 0.00000 0.00009 -0.00003 110 2PY 0.00000 -0.00002 -0.00007 0.00000 0.00000 111 2PZ 0.00004 0.00000 0.00000 0.00004 -0.00011 112 3S 0.00025 0.00000 -0.00001 -0.00014 0.00050 113 3PX 0.00007 0.00000 -0.00001 -0.00014 0.00051 114 3PY 0.00000 0.00010 0.00034 -0.00002 0.00000 115 3PZ -0.00023 0.00000 -0.00002 -0.00047 0.00033 116 4XX -0.00001 0.00000 0.00000 0.00006 -0.00002 117 4YY 0.00000 0.00000 0.00000 0.00001 0.00007 118 4ZZ -0.00003 0.00000 0.00000 0.00005 -0.00002 119 4XY 0.00000 0.00002 -0.00001 0.00000 0.00000 120 4XZ -0.00001 0.00000 0.00000 0.00001 -0.00004 121 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 122 16 C 1S 0.00001 0.00002 -0.00021 -0.00010 0.00001 123 2S -0.00010 0.00020 -0.00135 -0.00048 -0.00027 124 2PX -0.00011 0.00009 -0.00016 -0.00008 -0.00007 125 2PY 0.00004 -0.00006 0.00008 -0.00005 -0.00017 126 2PZ 0.00003 -0.00005 -0.00009 -0.00002 -0.00020 127 3S 0.00045 -0.00069 0.00987 0.00193 0.00078 128 3PX 0.00069 -0.00175 0.00020 0.00035 -0.00034 129 3PY -0.00016 0.00022 0.00196 -0.00071 0.00044 130 3PZ -0.00044 0.00128 0.00401 0.00060 0.00098 131 4XX -0.00009 0.00011 -0.00002 0.00000 -0.00015 132 4YY -0.00007 0.00013 -0.00026 -0.00013 -0.00014 133 4ZZ -0.00012 0.00011 -0.00021 -0.00010 -0.00016 134 4XY -0.00004 -0.00003 0.00004 -0.00006 0.00003 135 4XZ 0.00006 -0.00007 0.00000 0.00006 -0.00006 136 4YZ 0.00005 -0.00004 0.00001 -0.00008 -0.00006 137 17 C 1S 0.00001 -0.00002 0.00019 -0.00012 0.00001 138 2S -0.00010 -0.00020 0.00129 -0.00062 -0.00027 139 2PX -0.00011 -0.00009 0.00015 -0.00009 -0.00007 140 2PY -0.00003 -0.00006 0.00008 0.00005 0.00017 141 2PZ 0.00003 0.00005 0.00009 -0.00003 -0.00020 142 3S 0.00045 0.00069 -0.00961 0.00298 0.00074 143 3PX 0.00067 0.00176 -0.00016 0.00037 -0.00032 144 3PY 0.00016 0.00022 0.00203 0.00050 -0.00042 145 3PZ -0.00042 -0.00128 -0.00392 0.00103 0.00096 146 4XX -0.00009 -0.00011 0.00002 0.00000 -0.00015 147 4YY -0.00007 -0.00013 0.00025 -0.00016 -0.00014 148 4ZZ -0.00012 -0.00011 0.00020 -0.00012 -0.00015 149 4XY 0.00004 -0.00003 0.00004 0.00006 -0.00003 150 4XZ 0.00006 0.00007 0.00000 0.00006 -0.00005 151 4YZ -0.00005 -0.00004 0.00002 0.00008 0.00006 152 18 H 1S 0.00001 0.00000 0.00000 0.00004 -0.00008 153 2S 0.00010 0.00000 0.00001 0.00027 -0.00018 154 19 H 1S -0.00006 0.00024 -0.00015 -0.00012 0.00008 155 2S -0.00057 0.00084 0.00057 -0.00025 0.00050 156 20 H 1S -0.00006 -0.00024 0.00013 -0.00013 0.00007 157 2S -0.00056 -0.00085 -0.00059 -0.00019 0.00049 158 21 H 1S -0.00003 0.00000 0.00000 -0.00006 0.00002 159 2S -0.00007 0.00000 -0.00001 -0.00017 0.00030 160 22 O 1S -0.00003 -0.00005 -0.00011 0.00006 0.00004 161 2S -0.00012 -0.00022 -0.00053 0.00030 0.00025 162 2PX -0.00001 -0.00001 -0.00006 0.00002 -0.00003 163 2PY 0.00000 0.00000 0.00001 -0.00002 -0.00003 164 2PZ 0.00000 0.00001 0.00001 -0.00004 -0.00003 165 3S 0.00062 0.00137 0.00355 -0.00168 -0.00143 166 3PX 0.00021 0.00035 0.00146 -0.00055 -0.00017 167 3PY -0.00010 -0.00014 -0.00051 0.00021 0.00052 168 3PZ -0.00012 -0.00028 -0.00045 0.00035 0.00010 169 4XX -0.00005 -0.00010 -0.00011 0.00012 0.00010 170 4YY -0.00008 -0.00015 -0.00031 0.00015 0.00000 171 4ZZ -0.00007 -0.00012 -0.00033 0.00022 0.00014 172 4XY -0.00004 -0.00004 -0.00008 0.00002 0.00003 173 4XZ -0.00003 -0.00003 -0.00004 0.00003 0.00003 174 4YZ 0.00002 0.00003 0.00002 0.00001 0.00000 175 23 O 1S -0.00003 0.00005 0.00011 0.00005 0.00004 176 2S -0.00013 0.00022 0.00056 0.00024 0.00025 177 2PX -0.00001 0.00001 0.00006 0.00002 -0.00003 178 2PY 0.00000 0.00000 0.00002 0.00002 0.00003 179 2PZ 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 180 3S 0.00064 -0.00136 -0.00371 -0.00129 -0.00145 181 3PX 0.00022 -0.00035 -0.00151 -0.00039 -0.00017 182 3PY 0.00011 -0.00014 -0.00053 -0.00015 -0.00052 183 3PZ -0.00013 0.00028 0.00049 0.00030 0.00010 184 4XX -0.00005 0.00010 0.00012 0.00011 0.00009 185 4YY -0.00008 0.00015 0.00032 0.00012 0.00000 186 4ZZ -0.00007 0.00012 0.00036 0.00018 0.00014 187 4XY 0.00004 -0.00004 -0.00008 -0.00001 -0.00003 188 4XZ -0.00003 0.00003 0.00005 0.00002 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 -1.10212 -1.00641 -0.83058 -0.76110 1 1 C 1S 0.70513 -0.00162 0.00106 -0.09183 0.02764 2 2S 0.03578 0.00206 -0.00129 0.17564 -0.05300 3 2PX -0.00008 -0.00094 0.00080 0.01146 -0.00582 4 2PY -0.00029 -0.00019 -0.00087 -0.02827 0.01095 5 2PZ -0.00031 -0.00123 0.00064 -0.05056 0.00536 6 3S -0.01697 0.00147 0.00885 0.10902 -0.03559 7 3PX -0.00026 -0.00114 0.00281 -0.00083 -0.00033 8 3PY 0.00338 -0.00004 0.00000 -0.00133 0.00319 9 3PZ 0.00282 0.00032 -0.00616 -0.00076 0.00016 10 4XX -0.00648 0.00009 -0.00023 -0.00844 0.00268 11 4YY -0.00610 -0.00009 0.00037 0.00290 -0.00093 12 4ZZ -0.00634 -0.00015 0.00023 0.00103 0.00080 13 4XY -0.00004 0.00003 -0.00002 -0.00046 0.00030 14 4XZ -0.00013 0.00023 -0.00022 -0.00449 0.00189 15 4YZ -0.00013 -0.00005 0.00009 -0.00012 -0.00017 16 2 C 1S -0.69902 -0.00162 -0.00106 -0.09183 0.02765 17 2S -0.03548 0.00206 0.00129 0.17564 -0.05300 18 2PX 0.00008 -0.00094 -0.00080 0.01145 -0.00581 19 2PY -0.00029 0.00019 -0.00087 0.02828 -0.01094 20 2PZ 0.00030 -0.00123 -0.00064 -0.05056 0.00537 21 3S 0.01690 0.00147 -0.00885 0.10903 -0.03559 22 3PX 0.00026 -0.00114 -0.00281 -0.00083 -0.00033 23 3PY 0.00339 0.00003 0.00000 0.00133 -0.00318 24 3PZ -0.00281 0.00032 0.00616 -0.00076 0.00016 25 4XX 0.00642 0.00009 0.00023 -0.00844 0.00268 26 4YY 0.00604 -0.00009 -0.00037 0.00290 -0.00093 27 4ZZ 0.00628 -0.00015 -0.00023 0.00103 0.00080 28 4XY -0.00004 -0.00003 -0.00002 0.00046 -0.00030 29 4XZ 0.00013 0.00023 0.00022 -0.00449 0.00189 30 4YZ -0.00013 0.00005 0.00009 0.00012 0.00017 31 3 C 1S 0.01332 -0.00220 -0.00284 -0.09083 0.01507 32 2S 0.00064 0.00217 0.00019 0.16945 -0.02979 33 2PX 0.00005 -0.00174 -0.00174 0.01463 -0.01409 34 2PY 0.00005 0.00066 -0.00046 0.04658 -0.00964 35 2PZ 0.00010 -0.00015 -0.00041 0.01668 -0.01498 36 3S -0.00372 0.00810 0.02416 0.13002 -0.01716 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 -0.00733 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 -0.00018 -0.00040 -0.00005 -0.08489 0.01847 47 2S 0.00018 0.00221 0.00292 0.15996 -0.03377 48 2PX -0.00002 -0.00109 -0.00093 -0.02348 -0.00351 49 2PY -0.00003 0.00046 -0.00039 0.01948 -0.00479 50 2PZ 0.00008 0.00003 -0.00028 0.02743 -0.00889 51 3S -0.00038 -0.00405 -0.01573 0.11480 -0.03571 52 3PX -0.00003 0.00390 0.00929 -0.00065 0.00035 53 3PY -0.00019 -0.00020 -0.00659 0.00433 0.00036 54 3PZ -0.00036 -0.00046 -0.00061 0.00303 -0.00252 55 4XX 0.00003 0.00020 0.00022 -0.00109 0.00101 56 4YY 0.00004 0.00035 0.00009 0.00166 -0.00025 57 4ZZ 0.00003 0.00026 0.00026 -0.00009 0.00003 58 4XY 0.00000 -0.00015 0.00021 0.00007 -0.00015 59 4XZ 0.00004 0.00011 0.00020 -0.00254 0.00072 60 4YZ -0.00005 -0.00008 -0.00013 -0.00008 -0.00002 61 5 C 1S 0.00018 -0.00040 0.00005 -0.08489 0.01847 62 2S -0.00018 0.00221 -0.00292 0.15996 -0.03377 63 2PX 0.00002 -0.00109 0.00093 -0.02348 -0.00351 64 2PY -0.00003 -0.00046 -0.00039 -0.01949 0.00479 65 2PZ -0.00008 0.00003 0.00028 0.02743 -0.00888 66 3S 0.00038 -0.00405 0.01573 0.11480 -0.03571 67 3PX 0.00003 0.00390 -0.00930 -0.00065 0.00035 68 3PY -0.00019 0.00020 -0.00659 -0.00433 -0.00036 69 3PZ 0.00036 -0.00046 0.00061 0.00303 -0.00253 70 4XX -0.00003 0.00020 -0.00022 -0.00109 0.00101 71 4YY -0.00004 0.00035 -0.00009 0.00166 -0.00025 72 4ZZ -0.00003 0.00026 -0.00026 -0.00009 0.00003 73 4XY 0.00000 0.00015 0.00021 -0.00007 0.00015 74 4XZ -0.00004 0.00011 -0.00020 -0.00254 0.00072 75 4YZ -0.00005 0.00008 -0.00013 0.00008 0.00002 76 6 C 1S -0.01344 -0.00220 0.00284 -0.09083 0.01507 77 2S -0.00064 0.00217 -0.00019 0.16945 -0.02977 78 2PX -0.00005 -0.00174 0.00174 0.01464 -0.01409 79 2PY 0.00005 -0.00066 -0.00046 -0.04658 0.00964 80 2PZ -0.00010 -0.00015 0.00041 0.01668 -0.01498 81 3S 0.00374 0.00810 -0.02416 0.13003 -0.01715 82 3PX -0.00002 -0.00079 0.00466 0.00259 -0.00143 83 3PY -0.00115 -0.00311 0.01141 -0.01294 -0.00027 84 3PZ 0.00114 -0.00202 -0.00117 -0.00367 -0.00733 85 4XX 0.00013 0.00013 0.00000 -0.00594 0.00188 86 4YY 0.00002 -0.00037 0.00083 0.00085 -0.00037 87 4ZZ -0.00013 -0.00034 0.00064 -0.00009 -0.00054 88 4XY -0.00005 0.00009 -0.00020 -0.00234 0.00106 89 4XZ 0.00006 -0.00003 0.00010 -0.00570 0.00205 90 4YZ 0.00007 0.00001 0.00014 -0.00228 0.00148 91 7 H 1S -0.00023 0.00030 -0.00023 0.03509 -0.01342 92 2S 0.00082 0.00016 0.00072 0.00135 -0.00330 93 8 H 1S 0.00023 0.00030 0.00023 0.03509 -0.01342 94 2S -0.00081 0.00016 -0.00072 0.00135 -0.00329 95 9 H 1S 0.00000 0.00048 0.00093 0.03694 -0.00501 96 2S -0.00002 0.00152 0.00347 0.00571 -0.00021 97 10 H 1S 0.00006 0.00003 -0.00006 0.04104 -0.01214 98 2S 0.00009 -0.00141 -0.00301 0.00393 -0.00229 99 11 H 1S -0.00006 0.00003 0.00006 0.04104 -0.01214 100 2S -0.00009 -0.00141 0.00301 0.00393 -0.00229 101 12 H 1S 0.00000 0.00048 -0.00093 0.03694 -0.00501 102 2S 0.00002 0.00152 -0.00347 0.00571 -0.00021 103 13 H 1S 0.00000 0.00076 -0.00135 0.03970 -0.00618 104 2S 0.00024 0.00037 -0.00023 0.00578 0.00201 105 14 H 1S 0.00000 0.00076 0.00135 0.03970 -0.00617 106 2S -0.00023 0.00037 0.00023 0.00578 0.00201 107 15 C 1S 0.00000 -0.08379 0.00000 0.01970 0.11339 108 2S 0.00000 0.16132 0.00000 -0.04075 -0.23761 109 2PX 0.00000 0.07991 0.00000 -0.00552 0.00194 110 2PY 0.00001 0.00000 -0.12925 0.00000 -0.00001 111 2PZ 0.00000 -0.03328 0.00000 0.00181 -0.01810 112 3S 0.00000 0.02817 0.00000 -0.02453 -0.16897 113 3PX 0.00000 -0.01394 0.00000 0.00166 0.01305 114 3PY -0.00014 0.00000 -0.00704 0.00000 0.00000 115 3PZ 0.00000 0.00247 0.00000 0.00090 -0.00529 116 4XX 0.00000 0.00385 0.00000 0.00089 0.00639 117 4YY 0.00000 0.00729 0.00000 -0.00134 -0.00340 118 4ZZ 0.00000 -0.00723 0.00000 0.00095 0.00332 119 4XY -0.00001 0.00000 -0.02358 0.00000 0.00000 120 4XZ 0.00000 -0.00742 0.00000 0.00020 -0.00307 121 4YZ -0.00003 0.00000 0.00927 0.00000 0.00000 122 16 C 1S 0.00004 -0.05689 -0.04430 -0.02681 -0.12477 123 2S 0.00045 0.10584 0.08759 0.05410 0.25048 124 2PX 0.00004 -0.06058 -0.06092 0.01602 -0.01405 125 2PY -0.00002 0.00989 -0.04420 0.01434 0.07149 126 2PZ 0.00021 0.04381 0.04510 0.00181 -0.00957 127 3S -0.00396 0.03633 -0.01198 0.03269 0.17748 128 3PX 0.00118 0.00348 0.02172 0.00392 0.00558 129 3PY -0.00190 -0.00075 -0.01849 0.00248 0.00957 130 3PZ -0.00245 -0.00645 -0.03019 -0.00113 -0.00914 131 4XX 0.00010 0.00423 0.00654 -0.00158 -0.01043 132 4YY 0.00008 -0.00144 -0.00863 0.00141 0.00622 133 4ZZ 0.00014 -0.00125 0.00163 -0.00085 -0.00708 134 4XY -0.00005 0.00187 0.00593 -0.00004 -0.00010 135 4XZ 0.00010 -0.01133 -0.01154 0.00049 -0.00502 136 4YZ -0.00003 -0.00107 -0.00373 0.00095 0.00227 137 17 C 1S -0.00004 -0.05690 0.04430 -0.02681 -0.12477 138 2S -0.00045 0.10584 -0.08759 0.05410 0.25049 139 2PX -0.00004 -0.06058 0.06092 0.01602 -0.01406 140 2PY -0.00002 -0.00989 -0.04420 -0.01434 -0.07148 141 2PZ -0.00021 0.04381 -0.04509 0.00181 -0.00957 142 3S 0.00396 0.03633 0.01198 0.03269 0.17749 143 3PX -0.00118 0.00348 -0.02172 0.00391 0.00558 144 3PY -0.00190 0.00075 -0.01849 -0.00248 -0.00957 145 3PZ 0.00246 -0.00645 0.03019 -0.00113 -0.00913 146 4XX -0.00010 0.00423 -0.00654 -0.00158 -0.01043 147 4YY -0.00008 -0.00144 0.00863 0.00141 0.00622 148 4ZZ -0.00014 -0.00125 -0.00163 -0.00085 -0.00708 149 4XY -0.00005 -0.00187 0.00593 0.00004 0.00010 150 4XZ -0.00010 -0.01133 0.01154 0.00049 -0.00503 151 4YZ -0.00003 0.00107 -0.00373 -0.00095 -0.00227 152 18 H 1S 0.00000 0.02480 0.00000 -0.01054 -0.07838 153 2S 0.00000 0.00199 0.00000 -0.00171 -0.01785 154 19 H 1S -0.00014 0.01240 0.01389 0.01617 0.06953 155 2S -0.00107 -0.00543 -0.01045 0.00404 0.01113 156 20 H 1S 0.00014 0.01240 -0.01389 0.01617 0.06954 157 2S 0.00108 -0.00543 0.01045 0.00405 0.01114 158 21 H 1S 0.00000 0.02520 0.00000 -0.00996 -0.06749 159 2S 0.00000 -0.00135 0.00000 -0.00091 -0.01200 160 22 O 1S 0.00001 -0.13070 0.15224 0.00875 0.01667 161 2S 0.00011 0.28293 -0.33388 -0.02046 -0.03954 162 2PX -0.00005 0.01173 -0.01915 0.02294 0.13342 163 2PY 0.00003 -0.08698 0.06064 0.00894 0.03455 164 2PZ -0.00005 -0.02447 0.03107 -0.00870 -0.08494 165 3S -0.00136 0.28636 -0.35990 -0.02063 -0.04327 166 3PX -0.00044 0.00340 -0.01863 0.01058 0.06054 167 3PY 0.00022 -0.05251 0.03653 0.00389 0.01469 168 3PZ 0.00039 -0.01121 0.02088 -0.00436 -0.03986 169 4XX -0.00007 -0.00064 -0.00054 0.00086 0.00155 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 0.00029 -0.00232 -0.01288 173 4XZ 0.00001 -0.00670 0.00750 -0.00055 -0.00490 174 4YZ -0.00004 0.00203 -0.00255 0.00086 0.00751 175 23 O 1S -0.00001 -0.13069 -0.15225 0.00875 0.01667 176 2S -0.00011 0.28291 0.33390 -0.02045 -0.03953 177 2PX 0.00005 0.01173 0.01915 0.02294 0.13340 178 2PY 0.00003 0.08698 0.06064 -0.00894 -0.03455 179 2PZ 0.00005 -0.02448 -0.03108 -0.00870 -0.08493 180 3S 0.00134 0.28635 0.35992 -0.02062 -0.04326 181 3PX 0.00044 0.00340 0.01863 0.01059 0.06054 182 3PY 0.00022 0.05251 0.03653 -0.00389 -0.01469 183 3PZ -0.00039 -0.01121 -0.02088 -0.00436 -0.03986 184 4XX 0.00007 -0.00064 0.00054 0.00086 0.00155 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 0.00029 0.00232 0.01288 188 4XZ -0.00001 -0.00670 -0.00750 -0.00055 -0.00490 189 4YZ -0.00004 -0.00203 -0.00255 -0.00086 -0.00751 16 17 18 19 20 O O O O O Eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 1 1 C 1S 0.10624 0.06308 0.00399 -0.04849 0.06552 2 2S -0.20696 -0.12601 -0.00651 0.09854 -0.13414 3 2PX 0.01157 -0.01280 -0.00191 0.00079 0.01191 4 2PY 0.05073 -0.07624 0.00060 0.06215 -0.08464 5 2PZ 0.00458 0.05687 -0.00505 -0.01325 0.01740 6 3S -0.14963 -0.07283 -0.00992 0.07483 -0.09824 7 3PX 0.00587 0.00393 -0.00028 -0.00551 0.00891 8 3PY 0.00539 -0.02419 0.00029 0.01619 -0.03213 9 3PZ -0.00675 -0.00813 0.00103 0.01110 -0.01447 10 4XX 0.00960 0.00421 0.00026 -0.00310 0.00407 11 4YY -0.00497 0.00622 0.00001 -0.00452 0.00599 12 4ZZ 0.00307 -0.00540 0.00065 0.00167 -0.00266 13 4XY 0.00112 -0.00055 0.00029 -0.00066 0.00208 14 4XZ 0.00307 0.00449 0.00056 -0.00307 0.00270 15 4YZ -0.00148 0.00491 0.00012 -0.00014 0.00035 16 2 C 1S 0.10623 -0.06311 0.00400 0.04848 -0.06552 17 2S -0.20694 0.12605 -0.00653 -0.09852 0.13414 18 2PX 0.01159 0.01281 -0.00191 -0.00081 -0.01189 19 2PY -0.05074 -0.07622 -0.00059 0.06217 -0.08464 20 2PZ 0.00457 -0.05688 -0.00505 0.01327 -0.01740 21 3S -0.14961 0.07286 -0.00993 -0.07481 0.09824 22 3PX 0.00587 -0.00393 -0.00028 0.00551 -0.00890 23 3PY -0.00539 -0.02419 -0.00029 0.01620 -0.03213 24 3PZ -0.00675 0.00813 0.00103 -0.01109 0.01447 25 4XX 0.00960 -0.00422 0.00026 0.00310 -0.00407 26 4YY -0.00497 -0.00622 0.00001 0.00452 -0.00598 27 4ZZ 0.00307 0.00540 0.00065 -0.00167 0.00266 28 4XY -0.00112 -0.00055 -0.00029 -0.00066 0.00208 29 4XZ 0.00307 -0.00449 0.00056 0.00307 -0.00270 30 4YZ 0.00148 0.00491 -0.00012 -0.00014 0.00035 31 3 C 1S 0.01110 -0.12384 -0.00142 0.02142 -0.01663 32 2S -0.02086 0.24001 0.00194 -0.04447 0.03364 33 2PX 0.05209 0.01855 -0.00996 0.01760 -0.08368 34 2PY -0.01249 0.00644 0.00241 -0.00629 0.00168 35 2PZ -0.09373 0.01782 -0.00586 -0.08397 0.12406 36 3S -0.02237 0.20502 0.00934 -0.04146 0.03925 37 3PX 0.00829 0.00453 -0.00047 0.00303 -0.02182 38 3PY -0.00893 0.00114 0.00471 0.00029 0.00144 39 3PZ -0.01618 -0.00331 -0.00342 -0.02821 0.02687 40 4XX 0.00488 -0.00730 -0.00114 0.00468 -0.00496 41 4YY -0.00068 -0.00066 0.00007 -0.00062 0.00076 42 4ZZ -0.00140 -0.00084 -0.00008 -0.00135 0.00140 43 4XY 0.00412 0.00285 -0.00111 0.00090 -0.00273 44 4XZ -0.00257 -0.00642 0.00095 0.00056 0.00399 45 4YZ -0.00795 0.00210 -0.00051 -0.00335 0.00517 46 4 C 1S -0.11055 -0.06888 0.01225 -0.03327 0.09306 47 2S 0.21314 0.13376 -0.02382 0.06866 -0.18818 48 2PX 0.01340 -0.02894 -0.01597 0.00115 -0.01618 49 2PY 0.03717 -0.06703 -0.00486 -0.03400 0.09442 50 2PZ -0.01862 0.03267 -0.00232 -0.01852 0.01666 51 3S 0.18639 0.10956 -0.02840 0.05861 -0.18507 52 3PX 0.00303 -0.00106 -0.00733 0.00236 -0.00800 53 3PY 0.00610 -0.01619 0.00043 -0.01291 0.03922 54 3PZ -0.00680 0.00447 -0.00204 -0.00840 0.01286 55 4XX -0.00239 0.00240 0.00072 0.00102 -0.00229 56 4YY 0.00371 -0.00769 -0.00059 -0.00374 0.01033 57 4ZZ -0.00301 0.00347 0.00014 0.00022 -0.00214 58 4XY -0.00093 0.00241 0.00011 -0.00031 0.00186 59 4XZ 0.00305 -0.00336 -0.00019 0.00215 -0.00333 60 4YZ 0.00125 -0.00256 -0.00009 0.00180 -0.00215 61 5 C 1S -0.11054 0.06890 0.01226 0.03327 -0.09307 62 2S 0.21310 -0.13381 -0.02383 -0.06865 0.18819 63 2PX 0.01341 0.02895 -0.01597 -0.00115 0.01620 64 2PY -0.03719 -0.06701 0.00485 -0.03400 0.09441 65 2PZ -0.01863 -0.03268 -0.00231 0.01850 -0.01663 66 3S 0.18636 -0.10960 -0.02841 -0.05859 0.18508 67 3PX 0.00303 0.00106 -0.00732 -0.00236 0.00800 68 3PY -0.00610 -0.01618 -0.00043 -0.01291 0.03922 69 3PZ -0.00681 -0.00447 -0.00204 0.00840 -0.01284 70 4XX -0.00239 -0.00240 0.00072 -0.00102 0.00229 71 4YY 0.00372 0.00769 -0.00059 0.00374 -0.01033 72 4ZZ -0.00301 -0.00347 0.00014 -0.00023 0.00214 73 4XY 0.00093 0.00241 -0.00011 -0.00031 0.00186 74 4XZ 0.00305 0.00336 -0.00019 -0.00215 0.00334 75 4YZ -0.00125 -0.00256 0.00009 0.00180 -0.00215 76 6 C 1S 0.01112 0.12383 -0.00143 -0.02140 0.01664 77 2S -0.02090 -0.24000 0.00196 0.04444 -0.03366 78 2PX 0.05209 -0.01856 -0.00996 -0.01760 0.08370 79 2PY 0.01251 0.00644 -0.00241 -0.00631 0.00169 80 2PZ -0.09372 -0.01781 -0.00585 0.08397 -0.12404 81 3S -0.02240 -0.20502 0.00936 0.04143 -0.03927 82 3PX 0.00829 -0.00453 -0.00047 -0.00303 0.02182 83 3PY 0.00893 0.00113 -0.00471 0.00028 0.00144 84 3PZ -0.01618 0.00331 -0.00342 0.02821 -0.02686 85 4XX 0.00488 0.00729 -0.00114 -0.00468 0.00497 86 4YY -0.00068 0.00066 0.00007 0.00062 -0.00077 87 4ZZ -0.00140 0.00084 -0.00008 0.00135 -0.00140 88 4XY -0.00412 0.00285 0.00111 0.00090 -0.00273 89 4XZ -0.00257 0.00642 0.00095 -0.00056 -0.00399 90 4YZ 0.00795 0.00210 0.00051 -0.00335 0.00517 91 7 H 1S -0.06029 -0.03697 -0.00390 0.04632 -0.06521 92 2S -0.01165 -0.00208 -0.00250 0.01544 -0.01999 93 8 H 1S -0.06029 0.03699 -0.00391 -0.04631 0.06521 94 2S -0.01165 0.00209 -0.00250 -0.01544 0.01999 95 9 H 1S -0.00367 0.07762 0.00070 -0.01221 0.01479 96 2S -0.00327 0.01835 -0.00130 -0.00154 0.00672 97 10 H 1S 0.06862 0.04509 -0.01415 0.02881 -0.08872 98 2S 0.01635 0.00859 -0.00340 0.01105 -0.03293 99 11 H 1S 0.06861 -0.04511 -0.01416 -0.02881 0.08873 100 2S 0.01635 -0.00859 -0.00340 -0.01105 0.03293 101 12 H 1S -0.00369 -0.07761 0.00070 0.01219 -0.01480 102 2S -0.00328 -0.01834 -0.00130 0.00153 -0.00673 103 13 H 1S 0.07127 -0.04461 -0.00442 -0.04054 0.09034 104 2S 0.01671 -0.01068 0.00243 -0.01911 0.03186 105 14 H 1S 0.07128 0.04459 -0.00441 0.04055 -0.09033 106 2S 0.01671 0.01068 0.00244 0.01912 -0.03186 107 15 C 1S -0.00899 0.00000 -0.12550 0.00001 0.00000 108 2S 0.01866 0.00000 0.26473 -0.00001 0.00000 109 2PX -0.00190 0.00000 -0.08973 0.00001 0.00000 110 2PY 0.00000 0.02033 0.00001 0.19102 0.10791 111 2PZ -0.00114 0.00000 0.02930 -0.00001 -0.00001 112 3S 0.01546 0.00000 0.24903 -0.00001 0.00000 113 3PX -0.00179 0.00000 -0.03687 0.00000 0.00000 114 3PY 0.00000 0.00352 0.00000 0.05004 0.02919 115 3PZ -0.00125 0.00000 0.00544 0.00000 0.00000 116 4XX -0.00069 0.00000 -0.00319 0.00000 0.00000 117 4YY 0.00018 0.00000 -0.01318 0.00000 0.00000 118 4ZZ -0.00018 0.00000 0.00619 0.00000 0.00000 119 4XY 0.00000 0.00231 0.00000 0.01684 0.00935 120 4XZ -0.00006 0.00000 0.00308 0.00000 0.00000 121 4YZ 0.00000 -0.00097 0.00000 -0.00346 -0.00232 122 16 C 1S 0.00173 -0.01292 -0.06743 -0.08887 -0.04450 123 2S -0.00362 0.02432 0.13625 0.18365 0.09026 124 2PX 0.00412 0.01292 0.08223 -0.01905 -0.01223 125 2PY -0.00113 -0.01631 0.14872 -0.12287 -0.06106 126 2PZ -0.00958 0.00039 -0.09435 -0.01956 0.00106 127 3S -0.00388 0.03257 0.12087 0.17246 0.10088 128 3PX 0.00273 0.00415 0.02111 0.01074 -0.00592 129 3PY 0.00055 0.00231 0.02742 -0.02809 -0.01115 130 3PZ -0.00227 0.00542 -0.02663 -0.01791 0.00352 131 4XX 0.00085 -0.00050 -0.01165 -0.00359 -0.00221 132 4YY -0.00005 -0.00106 0.00676 -0.00673 -0.00336 133 4ZZ -0.00072 -0.00001 -0.00619 0.00038 0.00093 134 4XY -0.00031 -0.00114 -0.00834 0.00292 0.00201 135 4XZ -0.00024 0.00031 0.00654 -0.00769 -0.00378 136 4YZ 0.00009 0.00037 0.00738 0.00401 0.00078 137 17 C 1S 0.00173 0.01291 -0.06743 0.08887 0.04449 138 2S -0.00362 -0.02431 0.13624 -0.18366 -0.09024 139 2PX 0.00412 -0.01292 0.08223 0.01904 0.01222 140 2PY 0.00112 -0.01632 -0.14874 -0.12286 -0.06108 141 2PZ -0.00958 -0.00039 -0.09435 0.01957 -0.00107 142 3S -0.00389 -0.03256 0.12086 -0.17247 -0.10086 143 3PX 0.00272 -0.00414 0.02111 -0.01074 0.00591 144 3PY -0.00055 0.00231 -0.02742 -0.02809 -0.01116 145 3PZ -0.00227 -0.00542 -0.02662 0.01791 -0.00352 146 4XX 0.00085 0.00050 -0.01165 0.00359 0.00221 147 4YY -0.00005 0.00106 0.00676 0.00673 0.00336 148 4ZZ -0.00072 0.00001 -0.00618 -0.00038 -0.00093 149 4XY 0.00031 -0.00114 0.00834 0.00292 0.00202 150 4XZ -0.00024 -0.00031 0.00654 0.00769 0.00378 151 4YZ -0.00009 0.00037 -0.00738 0.00401 0.00078 152 18 H 1S 0.00562 0.00000 0.11789 -0.00001 0.00000 153 2S 0.00069 0.00000 0.03918 0.00000 0.00000 154 19 H 1S 0.00350 0.01587 0.05608 0.11167 0.04899 155 2S 0.00438 0.00904 0.01647 0.04739 0.01823 156 20 H 1S 0.00349 -0.01587 0.05607 -0.11167 -0.04899 157 2S 0.00438 -0.00904 0.01647 -0.04739 -0.01823 158 21 H 1S 0.00636 0.00000 0.11737 -0.00001 0.00000 159 2S 0.00074 0.00000 0.03372 0.00000 0.00000 160 22 O 1S -0.00040 -0.00740 0.06977 -0.02372 -0.01375 161 2S 0.00086 0.01624 -0.16285 0.05604 0.03043 162 2PX -0.01219 -0.01777 -0.10122 -0.18317 -0.10626 163 2PY -0.00340 -0.00707 -0.08531 -0.05087 -0.02929 164 2PZ 0.00147 0.00514 0.04049 0.12336 0.06128 165 3S 0.00176 0.02376 -0.21440 0.06881 0.04987 166 3PX -0.00513 -0.00621 -0.04073 -0.08577 -0.04681 167 3PY -0.00171 -0.00426 -0.04646 -0.02030 -0.01400 168 3PZ -0.00045 0.00186 0.01496 0.06019 0.02600 169 4XX -0.00036 -0.00108 0.00066 -0.00274 -0.00226 170 4YY 0.00037 0.00002 0.00964 0.00355 0.00124 171 4ZZ -0.00016 -0.00089 -0.00013 -0.00464 -0.00290 172 4XY 0.00100 0.00056 0.00459 0.00760 0.00412 173 4XZ -0.00018 0.00028 -0.00005 0.00575 0.00241 174 4YZ -0.00006 -0.00012 0.00057 -0.00443 -0.00204 175 23 O 1S -0.00040 0.00740 0.06977 0.02371 0.01376 176 2S 0.00086 -0.01624 -0.16285 -0.05603 -0.03044 177 2PX -0.01218 0.01778 -0.10121 0.18318 0.10626 178 2PY 0.00340 -0.00707 0.08532 -0.05088 -0.02928 179 2PZ 0.00147 -0.00514 0.04048 -0.12336 -0.06130 180 3S 0.00176 -0.02376 -0.21440 -0.06880 -0.04989 181 3PX -0.00513 0.00621 -0.04072 0.08578 0.04681 182 3PY 0.00170 -0.00426 0.04646 -0.02030 -0.01400 183 3PZ -0.00045 -0.00187 0.01496 -0.06019 -0.02601 184 4XX -0.00036 0.00108 0.00066 0.00274 0.00226 185 4YY 0.00037 -0.00002 0.00964 -0.00355 -0.00124 186 4ZZ -0.00016 0.00088 -0.00013 0.00464 0.00290 187 4XY -0.00100 0.00056 -0.00459 0.00760 0.00412 188 4XZ -0.00018 -0.00028 -0.00005 -0.00575 -0.00241 189 4YZ 0.00006 -0.00012 -0.00058 -0.00443 -0.00204 21 22 23 24 25 O O O O O Eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 1 1 C 1S 0.05846 0.01090 0.00236 0.00660 -0.06596 2 2S -0.11866 -0.02267 -0.00934 -0.01361 0.13623 3 2PX 0.03662 0.02237 -0.04197 0.07606 -0.03239 4 2PY 0.13440 0.00831 0.00186 -0.11881 0.07722 5 2PZ -0.11860 -0.05576 0.02874 -0.16566 0.08022 6 3S -0.10308 -0.02503 0.00649 -0.02697 0.13748 7 3PX 0.01229 0.00563 -0.02136 0.02402 -0.01681 8 3PY 0.03056 0.00052 -0.00088 -0.03598 0.02319 9 3PZ -0.03833 -0.01641 0.00090 -0.05351 0.04403 10 4XX 0.00366 0.00084 0.00057 -0.00135 -0.00217 11 4YY -0.00402 -0.00138 -0.00071 -0.00242 -0.00884 12 4ZZ 0.00655 0.00074 0.00002 -0.00106 0.00152 13 4XY 0.00205 0.00071 0.00017 0.00033 -0.00428 14 4XZ 0.00165 0.00084 0.00177 0.00235 -0.00539 15 4YZ -0.00623 -0.00036 0.00056 0.00215 0.01050 16 2 C 1S 0.05845 0.01090 0.00234 0.00660 0.06596 17 2S -0.11866 -0.02268 -0.00931 -0.01362 -0.13624 18 2PX 0.03664 0.02237 -0.04197 0.07603 0.03238 19 2PY -0.13439 -0.00829 -0.00189 0.11885 0.07720 20 2PZ -0.11861 -0.05577 0.02875 -0.16566 -0.08019 21 3S -0.10307 -0.02505 0.00651 -0.02696 -0.13748 22 3PX 0.01230 0.00564 -0.02136 0.02401 0.01681 23 3PY -0.03056 -0.00051 0.00086 0.03599 0.02319 24 3PZ -0.03833 -0.01641 0.00091 -0.05351 -0.04403 25 4XX 0.00366 0.00084 0.00057 -0.00135 0.00217 26 4YY -0.00402 -0.00138 -0.00072 -0.00242 0.00884 27 4ZZ 0.00655 0.00074 0.00002 -0.00106 -0.00152 28 4XY -0.00205 -0.00071 -0.00017 -0.00033 -0.00428 29 4XZ 0.00165 0.00084 0.00177 0.00235 0.00539 30 4YZ 0.00623 0.00037 -0.00056 -0.00215 0.01050 31 3 C 1S -0.10190 -0.01259 0.00928 0.00853 -0.05985 32 2S 0.20613 0.02572 -0.01815 -0.01987 0.12489 33 2PX -0.00489 0.01668 -0.03679 0.02441 -0.01419 34 2PY -0.07417 0.02936 -0.01529 0.20213 -0.11462 35 2PZ -0.00523 0.01583 -0.02811 0.00685 -0.07696 36 3S 0.19023 0.02822 -0.02650 -0.02165 0.13287 37 3PX -0.00390 0.01203 -0.01483 0.00524 -0.00403 38 3PY -0.03168 0.01518 -0.01009 0.08185 -0.04980 39 3PZ -0.01128 0.00517 -0.00890 -0.00106 -0.04247 40 4XX -0.00824 -0.00105 0.00208 0.00014 -0.00657 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 0.00057 0.00175 0.00372 45 4YZ -0.00058 0.00018 -0.00157 0.00197 -0.00131 46 4 C 1S 0.04070 0.00055 -0.00047 0.00253 0.04567 47 2S -0.08232 -0.00016 0.00105 -0.00467 -0.09251 48 2PX -0.08041 0.00160 -0.02414 -0.06516 -0.09582 49 2PY -0.07816 0.00868 -0.00003 0.09210 0.03427 50 2PZ 0.07204 0.04598 -0.05558 0.09590 0.05660 51 3S -0.08200 -0.00458 0.00441 -0.01097 -0.12495 52 3PX -0.02709 0.00453 -0.01237 -0.02439 -0.04119 53 3PY -0.02369 0.00287 -0.00030 0.03840 0.01620 54 3PZ 0.02413 0.01340 -0.02143 0.03972 0.02439 55 4XX 0.00245 0.00037 -0.00037 -0.00149 -0.00161 56 4YY -0.00226 0.00009 0.00018 -0.00060 0.00757 57 4ZZ 0.00247 -0.00067 0.00084 -0.00205 -0.00237 58 4XY 0.00348 -0.00053 0.00023 -0.00268 0.00844 59 4XZ -0.00679 -0.00193 0.00111 -0.00538 -0.00581 60 4YZ -0.00369 -0.00018 0.00057 0.00210 -0.00562 61 5 C 1S 0.04069 0.00054 -0.00047 0.00253 -0.04568 62 2S -0.08231 -0.00016 0.00105 -0.00468 0.09251 63 2PX -0.08042 0.00160 -0.02414 -0.06515 0.09600 64 2PY 0.07814 -0.00869 0.00005 -0.09213 0.03431 65 2PZ 0.07204 0.04597 -0.05558 0.09588 -0.05644 66 3S -0.08200 -0.00458 0.00441 -0.01096 0.12495 67 3PX -0.02709 0.00453 -0.01237 -0.02438 0.04126 68 3PY 0.02369 -0.00287 0.00031 -0.03840 0.01622 69 3PZ 0.02413 0.01340 -0.02143 0.03973 -0.02432 70 4XX 0.00245 0.00037 -0.00037 -0.00148 0.00162 71 4YY -0.00227 0.00009 0.00018 -0.00060 -0.00757 72 4ZZ 0.00247 -0.00067 0.00084 -0.00205 0.00237 73 4XY -0.00348 0.00053 -0.00023 0.00269 0.00844 74 4XZ -0.00679 -0.00193 0.00111 -0.00537 0.00582 75 4YZ 0.00369 0.00018 -0.00057 -0.00210 -0.00562 76 6 C 1S -0.10191 -0.01258 0.00927 0.00853 0.05986 77 2S 0.20613 0.02571 -0.01813 -0.01988 -0.12489 78 2PX -0.00490 0.01668 -0.03679 0.02444 0.01424 79 2PY 0.07417 -0.02937 0.01531 -0.20213 -0.11459 80 2PZ -0.00522 0.01584 -0.02815 0.00684 0.07700 81 3S 0.19023 0.02821 -0.02649 -0.02166 -0.13289 82 3PX -0.00391 0.01203 -0.01483 0.00524 0.00405 83 3PY 0.03168 -0.01518 0.01010 -0.08185 -0.04978 84 3PZ -0.01128 0.00518 -0.00891 -0.00107 0.04249 85 4XX -0.00824 -0.00105 0.00208 0.00014 0.00658 86 4YY 0.00398 0.00035 0.00028 -0.00246 -0.01070 87 4ZZ -0.00814 -0.00227 0.00144 -0.00172 0.01136 88 4XY -0.00177 -0.00014 0.00179 -0.00068 0.00208 89 4XZ 0.00022 -0.00117 0.00056 0.00175 -0.00372 90 4YZ 0.00058 -0.00018 0.00157 -0.00197 -0.00131 91 7 H 1S -0.06479 -0.03301 0.01752 -0.11824 0.12808 92 2S -0.02650 -0.02056 0.01783 -0.07923 0.07733 93 8 H 1S -0.06479 -0.03302 0.01755 -0.11824 -0.12806 94 2S -0.02650 -0.02056 0.01784 -0.07923 -0.07732 95 9 H 1S 0.11594 -0.00613 0.00303 -0.11394 0.12718 96 2S 0.05033 -0.00713 0.00332 -0.06907 0.07882 97 10 H 1S -0.04629 0.00434 -0.01780 -0.03888 -0.08949 98 2S -0.02120 0.00130 -0.01086 -0.02752 -0.05307 99 11 H 1S -0.04628 0.00435 -0.01781 -0.03886 0.08959 100 2S -0.02120 0.00131 -0.01087 -0.02751 0.05314 101 12 H 1S 0.11594 -0.00615 0.00306 -0.11394 -0.12717 102 2S 0.05033 -0.00714 0.00333 -0.06907 -0.07881 103 13 H 1S -0.04273 -0.02717 0.03106 -0.06040 0.06683 104 2S -0.02045 -0.02294 0.02212 -0.03981 0.03625 105 14 H 1S -0.04273 -0.02717 0.03106 -0.06038 -0.06690 106 2S -0.02045 -0.02295 0.02213 -0.03980 -0.03630 107 15 C 1S -0.00170 0.00799 0.00616 0.00293 0.00000 108 2S 0.00472 -0.01625 -0.01170 -0.00569 0.00001 109 2PX -0.01517 0.20377 0.11761 -0.04156 -0.00003 110 2PY 0.00002 -0.00001 0.00001 0.00000 -0.09022 111 2PZ 0.01695 -0.04304 0.34135 0.05977 0.00009 112 3S 0.00453 -0.03588 -0.02018 -0.00546 0.00001 113 3PX -0.00585 0.06427 0.04598 -0.01732 -0.00001 114 3PY 0.00001 0.00000 0.00000 0.00000 -0.03622 115 3PZ 0.00686 -0.01506 0.14604 0.02870 0.00004 116 4XX -0.00153 0.01013 -0.00514 -0.00337 0.00000 117 4YY 0.00064 0.00082 0.00162 0.00071 0.00000 118 4ZZ 0.00033 -0.00858 0.00265 0.00255 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 -0.00457 120 4XZ 0.00154 -0.01017 -0.00345 0.00243 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00103 122 16 C 1S 0.00880 0.00678 -0.00869 -0.00118 -0.00728 123 2S -0.01984 -0.01227 0.01791 0.00210 0.01259 124 2PX 0.02565 -0.05774 0.10465 0.03582 0.06158 125 2PY -0.04659 0.21742 0.01422 -0.03979 -0.01433 126 2PZ 0.00647 0.13483 0.04021 -0.00952 -0.05799 127 3S -0.00691 -0.03720 0.02143 0.00964 0.02720 128 3PX 0.00770 -0.01421 0.04872 0.01171 0.01896 129 3PY -0.01444 0.06584 0.00112 -0.01151 -0.00623 130 3PZ 0.00647 0.04205 0.02313 -0.00170 -0.00902 131 4XX 0.00114 0.00186 -0.01051 -0.00124 -0.00207 132 4YY -0.00083 -0.00059 0.00177 -0.00001 0.00143 133 4ZZ 0.00139 -0.00465 0.00661 0.00176 0.00026 134 4XY 0.00099 -0.00714 0.00139 0.00409 -0.00666 135 4XZ 0.00105 -0.00106 -0.00002 0.00121 0.00358 136 4YZ -0.00077 0.00165 0.00162 0.00002 0.00633 137 17 C 1S 0.00882 0.00678 -0.00869 -0.00119 0.00726 138 2S -0.01987 -0.01227 0.01791 0.00210 -0.01255 139 2PX 0.02566 -0.05775 0.10465 0.03582 -0.06159 140 2PY 0.04657 -0.21742 -0.01423 0.03979 -0.01432 141 2PZ 0.00648 0.13484 0.04021 -0.00952 0.05797 142 3S -0.00694 -0.03720 0.02142 0.00965 -0.02716 143 3PX 0.00770 -0.01421 0.04872 0.01171 -0.01897 144 3PY 0.01443 -0.06584 -0.00113 0.01151 -0.00622 145 3PZ 0.00647 0.04205 0.02314 -0.00171 0.00902 146 4XX 0.00114 0.00186 -0.01051 -0.00124 0.00206 147 4YY -0.00083 -0.00059 0.00177 -0.00001 -0.00143 148 4ZZ 0.00139 -0.00465 0.00661 0.00176 -0.00026 149 4XY -0.00099 0.00714 -0.00139 -0.00409 -0.00666 150 4XZ 0.00105 -0.00106 -0.00002 0.00121 -0.00358 151 4YZ 0.00077 -0.00165 -0.00161 -0.00003 0.00633 152 18 H 1S 0.00991 -0.05255 0.14688 0.03192 0.00005 153 2S 0.00326 -0.03540 0.09046 0.01694 0.00004 154 19 H 1S 0.00735 -0.12868 0.00789 0.01868 0.05130 155 2S 0.00510 -0.08379 0.00863 0.00894 0.04020 156 20 H 1S 0.00732 -0.12868 0.00789 0.01869 -0.05127 157 2S 0.00509 -0.08380 0.00862 0.00894 -0.04019 158 21 H 1S 0.00258 -0.07563 -0.15172 -0.00257 -0.00001 159 2S 0.00192 -0.05463 -0.09214 0.00222 -0.00001 160 22 O 1S -0.00714 0.03100 -0.01202 -0.01354 -0.00506 161 2S 0.01760 -0.07135 0.02257 0.03028 0.01043 162 2PX -0.00054 0.02472 0.07648 0.00499 0.09821 163 2PY 0.02708 -0.20564 0.02750 0.06723 0.01477 164 2PZ 0.01273 0.03920 0.21120 0.02034 -0.04797 165 3S 0.01961 -0.10269 0.05791 0.05108 0.02823 166 3PX -0.00319 0.02180 0.04774 -0.00033 0.05229 167 3PY 0.01600 -0.12146 0.01152 0.03847 0.00482 168 3PZ 0.00772 0.01899 0.11918 0.01122 -0.02383 169 4XX 0.00185 -0.00787 0.00095 0.00238 -0.00099 170 4YY -0.00183 0.01783 -0.00217 -0.00563 -0.00139 171 4ZZ 0.00041 -0.00773 -0.00411 0.00093 -0.00027 172 4XY 0.00171 -0.00925 -0.00574 0.00109 -0.00433 173 4XZ -0.00005 0.00311 -0.00350 -0.00141 -0.00056 174 4YZ -0.00200 0.00442 -0.01510 -0.00349 0.00187 175 23 O 1S -0.00714 0.03100 -0.01201 -0.01354 0.00506 176 2S 0.01759 -0.07135 0.02257 0.03028 -0.01043 177 2PX -0.00050 0.02472 0.07648 0.00499 -0.09815 178 2PY -0.02709 0.20564 -0.02750 -0.06724 0.01472 179 2PZ 0.01270 0.03920 0.21119 0.02035 0.04800 180 3S 0.01960 -0.10269 0.05791 0.05108 -0.02823 181 3PX -0.00318 0.02180 0.04775 -0.00033 -0.05226 182 3PY -0.01600 0.12146 -0.01151 -0.03847 0.00479 183 3PZ 0.00770 0.01899 0.11917 0.01122 0.02385 184 4XX 0.00185 -0.00787 0.00095 0.00238 0.00100 185 4YY -0.00183 0.01783 -0.00217 -0.00563 0.00138 186 4ZZ 0.00042 -0.00773 -0.00411 0.00093 0.00028 187 4XY -0.00171 0.00925 0.00574 -0.00109 -0.00433 188 4XZ -0.00006 0.00311 -0.00350 -0.00141 0.00055 189 4YZ 0.00200 -0.00442 0.01510 0.00349 0.00187 26 27 28 29 30 O O O O O Eigenvalues -- -0.45309 -0.45145 -0.43989 -0.40847 -0.39752 1 1 C 1S 0.00263 0.02760 -0.00238 -0.00474 0.00868 2 2S -0.00832 -0.05882 0.00482 0.00977 -0.02299 3 2PX 0.02551 0.02542 0.03927 0.00431 -0.08810 4 2PY 0.06128 -0.03363 0.00961 0.19372 0.01379 5 2PZ -0.00836 -0.04838 0.01796 -0.17662 0.17991 6 3S -0.00203 -0.06824 0.00676 0.01264 -0.02900 7 3PX 0.01168 0.00265 0.02087 -0.00358 -0.02638 8 3PY 0.01740 -0.01951 0.00208 0.07022 0.03520 9 3PZ -0.00442 -0.01267 0.00707 -0.06669 0.03026 10 4XX 0.00169 0.00125 0.00048 -0.00202 0.00013 11 4YY -0.00107 0.00304 0.00031 -0.00312 0.00826 12 4ZZ -0.00047 -0.00162 -0.00093 0.00348 -0.00319 13 4XY -0.00028 0.00283 -0.00067 0.00043 -0.00635 14 4XZ -0.00142 0.00227 -0.00273 0.00258 0.00098 15 4YZ -0.00131 -0.00534 -0.00071 -0.00129 0.01036 16 2 C 1S 0.00264 -0.02760 -0.00241 -0.00474 -0.00868 17 2S -0.00833 0.05880 0.00487 0.00976 0.02298 18 2PX 0.02554 -0.02537 0.03924 0.00439 0.08807 19 2PY -0.06127 -0.03374 -0.00963 -0.19369 0.01389 20 2PZ -0.00837 0.04834 0.01803 -0.17673 -0.17982 21 3S -0.00204 0.06823 0.00684 0.01261 0.02899 22 3PX 0.01168 -0.00262 0.02087 -0.00356 0.02637 23 3PY -0.01738 -0.01954 -0.00209 -0.07021 0.03524 24 3PZ -0.00441 0.01265 0.00709 -0.06671 -0.03022 25 4XX 0.00169 -0.00125 0.00048 -0.00201 -0.00013 26 4YY -0.00107 -0.00304 0.00031 -0.00312 -0.00826 27 4ZZ -0.00047 0.00162 -0.00092 0.00348 0.00319 28 4XY 0.00028 0.00283 0.00068 -0.00043 -0.00635 29 4XZ -0.00142 -0.00227 -0.00274 0.00258 -0.00098 30 4YZ 0.00131 -0.00533 0.00071 0.00130 0.01035 31 3 C 1S 0.00338 0.02705 -0.00007 0.00107 -0.02667 32 2S -0.00574 -0.05464 0.00163 -0.00166 0.06291 33 2PX 0.02760 -0.02377 0.05385 -0.14842 0.07353 34 2PY -0.02372 0.03898 -0.01058 0.03118 0.26785 35 2PZ 0.07850 0.01329 0.02382 0.23030 0.06600 36 3S -0.01474 -0.07823 -0.00701 -0.01370 0.08742 37 3PX 0.01390 -0.00670 0.02309 -0.05357 0.02931 38 3PY -0.01521 0.00839 -0.01334 0.00548 0.07494 39 3PZ 0.03219 -0.00698 0.01203 0.07458 0.03257 40 4XX 0.00549 0.00124 0.00108 -0.00396 0.00213 41 4YY -0.00120 -0.00413 -0.00074 -0.00235 -0.01220 42 4ZZ -0.00333 0.00633 -0.00121 0.00492 0.00201 43 4XY 0.00146 -0.00120 0.00204 -0.00381 0.00061 44 4XZ 0.00088 0.00060 0.00109 0.00210 -0.00072 45 4YZ 0.00202 -0.00008 0.00107 0.00380 0.00285 46 4 C 1S -0.00080 -0.00722 0.00408 0.00367 -0.00875 47 2S 0.00135 0.01265 -0.00953 -0.00881 0.01490 48 2PX 0.20977 0.00670 0.09186 0.11207 -0.02585 49 2PY 0.00032 -0.00189 -0.02193 0.13299 0.01530 50 2PZ 0.13924 -0.05258 0.10830 -0.16387 0.14483 51 3S 0.00482 0.02628 -0.00947 -0.02053 0.06318 52 3PX 0.09160 -0.00709 0.03528 0.04793 -0.00821 53 3PY -0.00057 0.00938 -0.00668 0.06659 0.03968 54 3PZ 0.06149 -0.01882 0.05193 -0.07193 0.06741 55 4XX 0.00867 -0.00046 0.00513 -0.00223 0.00290 56 4YY 0.00004 -0.00202 -0.00105 0.00154 -0.00510 57 4ZZ -0.00720 0.00099 -0.00402 0.00299 0.00019 58 4XY -0.00158 -0.00106 -0.00049 -0.00198 -0.00143 59 4XZ 0.00239 0.00245 0.00065 0.00408 -0.00623 60 4YZ -0.00201 0.00436 -0.00162 0.00188 -0.00696 61 5 C 1S -0.00077 0.00722 0.00409 0.00367 0.00875 62 2S 0.00130 -0.01265 -0.00955 -0.00881 -0.01489 63 2PX 0.20968 -0.00637 0.09182 0.11209 0.02583 64 2PY -0.00040 -0.00190 0.02188 -0.13294 0.01533 65 2PZ 0.13921 0.05277 0.10839 -0.16396 -0.14471 66 3S 0.00476 -0.02626 -0.00950 -0.02054 -0.06316 67 3PX 0.09155 0.00724 0.03528 0.04793 0.00821 68 3PY 0.00051 0.00938 0.00666 -0.06655 0.03970 69 3PZ 0.06148 0.01891 0.05196 -0.07197 -0.06734 70 4XX 0.00866 0.00047 0.00514 -0.00223 -0.00291 71 4YY 0.00004 0.00202 -0.00104 0.00154 0.00511 72 4ZZ -0.00720 -0.00100 -0.00402 0.00299 -0.00020 73 4XY 0.00157 -0.00105 0.00049 0.00198 -0.00143 74 4XZ 0.00240 -0.00244 0.00065 0.00408 0.00622 75 4YZ 0.00201 0.00437 0.00163 -0.00189 -0.00696 76 6 C 1S 0.00339 -0.02704 -0.00010 0.00109 0.02666 77 2S -0.00575 0.05462 0.00169 -0.00169 -0.06290 78 2PX 0.02751 0.02379 0.05386 -0.14846 -0.07350 79 2PY 0.02374 0.03902 0.01061 -0.03113 0.26785 80 2PZ 0.07849 -0.01314 0.02382 0.23024 -0.06609 81 3S -0.01477 0.07821 -0.00692 -0.01375 -0.08740 82 3PX 0.01387 0.00671 0.02309 -0.05360 -0.02930 83 3PY 0.01522 0.00841 0.01335 -0.00547 0.07494 84 3PZ 0.03215 0.00704 0.01204 0.07456 -0.03261 85 4XX 0.00548 -0.00123 0.00107 -0.00397 -0.00213 86 4YY -0.00119 0.00413 -0.00074 -0.00235 0.01220 87 4ZZ -0.00333 -0.00633 -0.00121 0.00492 -0.00201 88 4XY -0.00146 -0.00121 -0.00204 0.00381 0.00061 89 4XZ 0.00089 -0.00059 0.00109 0.00210 0.00072 90 4YZ -0.00202 -0.00009 -0.00107 -0.00380 0.00285 91 7 H 1S 0.00457 -0.06595 0.00437 -0.02096 0.10618 92 2S 0.00668 -0.04509 0.00458 -0.02015 0.10362 93 8 H 1S 0.00456 0.06595 0.00445 -0.02103 -0.10616 94 2S 0.00667 0.04509 0.00463 -0.02022 -0.10359 95 9 H 1S 0.00525 -0.04744 0.00168 -0.01725 -0.14876 96 2S 0.00397 -0.03229 -0.00271 -0.01650 -0.15129 97 10 H 1S 0.13171 0.00347 0.06570 0.00963 0.01167 98 2S 0.09851 0.00540 0.05388 0.01198 0.00671 99 11 H 1S 0.13165 -0.00326 0.06569 0.00960 -0.01170 100 2S 0.09847 -0.00524 0.05387 0.01195 -0.00673 101 12 H 1S 0.00527 0.04744 0.00173 -0.01721 0.14877 102 2S 0.00398 0.03229 -0.00268 -0.01646 0.15130 103 13 H 1S -0.09803 -0.04068 -0.06514 0.05054 0.07711 104 2S -0.07760 -0.03799 -0.04256 0.04873 0.06551 105 14 H 1S -0.09807 0.04054 -0.06509 0.05049 -0.07716 106 2S -0.07766 0.03787 -0.04252 0.04869 -0.06556 107 15 C 1S -0.01423 -0.00002 0.02213 0.00482 0.00000 108 2S 0.02955 0.00004 -0.04356 -0.01005 0.00000 109 2PX -0.14649 -0.00020 0.26770 0.01860 0.00002 110 2PY 0.00021 -0.19257 -0.00004 -0.00001 -0.03018 111 2PZ 0.16279 0.00015 -0.02322 -0.04745 0.00000 112 3S 0.03602 0.00005 -0.06236 -0.01052 0.00000 113 3PX -0.05677 -0.00008 0.09990 0.00635 0.00001 114 3PY 0.00009 -0.08481 -0.00002 0.00000 -0.00596 115 3PZ 0.06678 0.00006 -0.00884 -0.01647 0.00000 116 4XX 0.00216 0.00000 -0.01172 -0.00168 0.00000 117 4YY -0.01758 -0.00002 0.02779 0.00656 0.00000 118 4ZZ 0.01538 0.00002 -0.01590 -0.00455 0.00000 119 4XY 0.00001 -0.00857 0.00000 0.00000 -0.00155 120 4XZ 0.00030 0.00000 -0.00579 0.00232 0.00000 121 4YZ 0.00000 0.00421 0.00000 0.00000 0.00341 122 16 C 1S -0.01972 -0.03909 0.00120 0.00036 -0.01173 123 2S 0.04482 0.07676 -0.00592 -0.00409 0.01812 124 2PX -0.06129 0.11923 0.07447 0.03507 -0.00410 125 2PY -0.00021 -0.06446 0.00049 0.01625 -0.00909 126 2PZ 0.05056 -0.19260 -0.20315 -0.02443 -0.02228 127 3S 0.05309 0.13107 -0.00423 0.00473 0.08514 128 3PX -0.02736 0.03236 0.01624 0.01109 -0.00799 129 3PY -0.00924 0.00142 0.00218 0.00684 0.02886 130 3PZ 0.01715 -0.05470 -0.07790 -0.00590 -0.00030 131 4XX -0.00563 -0.00750 -0.00364 -0.00229 0.00063 132 4YY 0.00143 0.00156 0.00209 0.00056 -0.00204 133 4ZZ -0.00053 0.00159 0.00341 0.00105 -0.00098 134 4XY 0.00291 -0.01267 -0.00595 0.00017 0.00031 135 4XZ -0.00216 0.00508 0.00267 0.00240 -0.00031 136 4YZ -0.00250 0.02116 0.00408 0.00023 0.00355 137 17 C 1S -0.01979 0.03906 0.00121 0.00037 0.01173 138 2S 0.04496 -0.07668 -0.00595 -0.00410 -0.01812 139 2PX -0.06103 -0.11939 0.07443 0.03507 0.00409 140 2PY 0.00034 -0.06445 -0.00052 -0.01626 -0.00906 141 2PZ 0.05017 0.19279 -0.20308 -0.02441 0.02226 142 3S 0.05335 -0.13099 -0.00427 0.00470 -0.08514 143 3PX -0.02729 -0.03242 0.01623 0.01110 0.00799 144 3PY 0.00924 0.00144 -0.00219 -0.00685 0.02888 145 3PZ 0.01705 0.05476 -0.07788 -0.00589 0.00029 146 4XX -0.00565 0.00749 -0.00364 -0.00229 -0.00063 147 4YY 0.00143 -0.00156 0.00209 0.00056 0.00204 148 4ZZ -0.00053 -0.00159 0.00341 0.00105 0.00098 149 4XY -0.00288 -0.01268 0.00595 -0.00017 0.00031 150 4XZ -0.00215 -0.00509 0.00267 0.00240 0.00030 151 4YZ 0.00245 0.02117 -0.00408 -0.00022 0.00355 152 18 H 1S 0.12954 0.00013 -0.08185 -0.03916 0.00000 153 2S 0.09071 0.00009 -0.05732 -0.03257 0.00000 154 19 H 1S -0.01779 0.17736 0.09703 0.00890 0.02031 155 2S -0.02839 0.13966 0.07208 0.00584 0.01264 156 20 H 1S -0.01744 -0.17744 0.09697 0.00889 -0.02029 157 2S -0.02811 -0.13974 0.07203 0.00584 -0.01263 158 21 H 1S 0.03421 0.00007 -0.14782 0.00072 -0.00001 159 2S 0.02395 0.00005 -0.10848 0.00331 -0.00001 160 22 O 1S 0.01028 -0.01715 -0.01853 -0.00591 -0.00589 161 2S -0.02381 0.03777 0.04256 0.01226 0.00925 162 2PX 0.12890 0.22487 -0.19747 -0.04915 0.02978 163 2PY 0.05485 0.03589 -0.03815 0.01561 0.03585 164 2PZ -0.02731 -0.06194 0.09750 0.02821 0.03723 165 3S -0.04577 0.08330 0.07701 0.02610 0.03738 166 3PX 0.06840 0.11879 -0.10830 -0.02769 0.02347 167 3PY 0.02777 0.01196 -0.01585 0.01338 0.01958 168 3PZ -0.00897 -0.02663 0.05155 0.01717 0.02472 169 4XX 0.00430 -0.00123 -0.00751 -0.00016 -0.00020 170 4YY -0.00403 -0.00197 0.00337 -0.00144 -0.00256 171 4ZZ 0.00297 -0.00339 -0.00022 -0.00108 -0.00230 172 4XY -0.00538 -0.00937 0.00787 0.00225 -0.00096 173 4XZ -0.00456 -0.00008 0.00245 0.00178 0.00047 174 4YZ -0.00088 0.00241 -0.00407 -0.00080 -0.00167 175 23 O 1S 0.01025 0.01718 -0.01852 -0.00591 0.00590 176 2S -0.02373 -0.03784 0.04254 0.01225 -0.00927 177 2PX 0.12938 -0.22455 -0.19755 -0.04918 -0.02978 178 2PY -0.05493 0.03579 0.03817 -0.01560 0.03588 179 2PZ -0.02747 0.06183 0.09753 0.02819 -0.03724 180 3S -0.04561 -0.08343 0.07699 0.02608 -0.03741 181 3PX 0.06865 -0.11862 -0.10834 -0.02771 -0.02347 182 3PY -0.02779 0.01191 0.01585 -0.01337 0.01960 183 3PZ -0.00904 0.02658 0.05156 0.01715 -0.02473 184 4XX 0.00430 0.00124 -0.00751 -0.00016 0.00019 185 4YY -0.00404 0.00197 0.00337 -0.00143 0.00256 186 4ZZ 0.00297 0.00340 -0.00022 -0.00108 0.00230 187 4XY 0.00540 -0.00936 -0.00788 -0.00225 -0.00096 188 4XZ -0.00456 0.00007 0.00245 0.00178 -0.00047 189 4YZ 0.00087 0.00241 0.00407 0.00080 -0.00167 31 32 33 34 35 O O O O O Eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 1 1 C 1S -0.01886 0.00413 -0.00774 0.00531 -0.00793 2 2S 0.04386 -0.00810 0.00948 -0.01312 0.01960 3 2PX 0.07045 0.00821 -0.01645 0.01406 0.12818 4 2PY -0.18933 0.11933 -0.00628 -0.00272 0.08254 5 2PZ -0.12420 0.03036 -0.05109 0.00120 0.01031 6 3S 0.06863 -0.01609 0.08488 -0.02833 0.00545 7 3PX 0.02686 0.01341 -0.00884 -0.00310 0.07370 8 3PY -0.05034 0.03667 -0.02490 -0.00253 0.02836 9 3PZ -0.04608 0.01360 -0.05041 0.00500 0.01503 10 4XX -0.00332 0.00156 -0.00136 0.00070 0.00004 11 4YY 0.00574 -0.00241 -0.00511 0.00115 -0.00060 12 4ZZ -0.00860 0.00451 0.00298 -0.00221 -0.00022 13 4XY 0.00132 -0.00129 -0.00157 0.00126 -0.00261 14 4XZ 0.00520 -0.00401 0.00151 -0.00003 -0.00542 15 4YZ -0.00236 0.00049 -0.00159 -0.00081 -0.00109 16 2 C 1S -0.01886 0.00413 0.00775 -0.00531 -0.00793 17 2S 0.04386 -0.00811 -0.00949 0.01312 0.01959 18 2PX 0.07042 0.00823 0.01641 -0.01407 0.12821 19 2PY 0.18936 -0.11934 -0.00617 -0.00275 -0.08252 20 2PZ -0.12421 0.03037 0.05111 -0.00122 0.01026 21 3S 0.06861 -0.01613 -0.08489 0.02833 0.00541 22 3PX 0.02685 0.01342 0.00882 0.00310 0.07370 23 3PY 0.05035 -0.03668 -0.02487 -0.00254 -0.02836 24 3PZ -0.04607 0.01361 0.05042 -0.00501 0.01503 25 4XX -0.00332 0.00156 0.00136 -0.00070 0.00004 26 4YY 0.00574 -0.00241 0.00511 -0.00115 -0.00060 27 4ZZ -0.00860 0.00450 -0.00298 0.00221 -0.00022 28 4XY -0.00132 0.00129 -0.00157 0.00126 0.00261 29 4XZ 0.00520 -0.00401 -0.00151 0.00003 -0.00541 30 4YZ 0.00237 -0.00049 -0.00159 -0.00081 0.00109 31 3 C 1S 0.00040 -0.00306 0.00569 -0.00694 -0.00639 32 2S -0.00151 0.00761 -0.01715 0.01698 0.01794 33 2PX -0.01288 0.01469 0.06015 -0.02595 0.10671 34 2PY -0.02940 0.03146 -0.12612 0.03712 0.02177 35 2PZ 0.03666 0.02875 0.04274 -0.03902 0.07084 36 3S -0.00558 0.00986 0.02466 0.02033 0.00487 37 3PX 0.01383 0.00445 0.05209 -0.01224 0.05845 38 3PY -0.01080 -0.00059 -0.01706 0.00499 0.00419 39 3PZ -0.01706 0.01244 0.03422 -0.03624 0.05151 40 4XX -0.00088 -0.00260 0.00103 -0.00418 -0.00645 41 4YY 0.00270 -0.00227 0.00598 -0.00113 -0.00453 42 4ZZ -0.00052 0.00268 -0.00612 0.00420 0.00654 43 4XY -0.00422 0.00450 0.00171 -0.00076 0.00246 44 4XZ 0.00120 0.00003 0.00078 -0.00185 -0.00081 45 4YZ 0.01047 -0.00385 0.00075 -0.00121 0.00122 46 4 C 1S 0.01875 -0.01128 0.00689 -0.00206 -0.00178 47 2S -0.04059 0.02636 -0.00955 0.00664 0.00152 48 2PX 0.08388 -0.07650 0.16729 -0.14299 -0.08426 49 2PY -0.19847 0.13941 -0.00464 -0.00125 -0.06106 50 2PZ -0.12413 0.02475 0.11379 -0.10282 -0.05863 51 3S -0.07968 0.03236 -0.06563 0.00142 0.01409 52 3PX 0.05125 -0.03444 0.08256 -0.05874 -0.04108 53 3PY -0.08016 0.06420 -0.02460 0.00647 -0.03076 54 3PZ -0.05448 0.01565 0.03581 -0.05107 -0.02360 55 4XX 0.00295 -0.00628 0.00587 -0.00631 -0.00833 56 4YY -0.00641 0.00440 0.00262 -0.00034 -0.00195 57 4ZZ 0.00881 -0.00108 -0.00715 0.00655 0.00993 58 4XY 0.00006 0.00016 -0.00960 0.00887 0.00010 59 4XZ 0.00390 -0.00250 0.00325 -0.00188 -0.00151 60 4YZ 0.00092 0.00023 -0.00929 0.00754 0.00009 61 5 C 1S 0.01875 -0.01128 -0.00689 0.00207 -0.00178 62 2S -0.04060 0.02636 0.00956 -0.00665 0.00151 63 2PX 0.08386 -0.07652 -0.16725 0.14299 -0.08436 64 2PY 0.19850 -0.13941 -0.00471 -0.00120 0.06109 65 2PZ -0.12411 0.02473 -0.11379 0.10283 -0.05864 66 3S -0.07965 0.03239 0.06563 -0.00142 0.01410 67 3PX 0.05123 -0.03446 -0.08255 0.05873 -0.04114 68 3PY 0.08016 -0.06422 -0.02464 0.00650 0.03077 69 3PZ -0.05445 0.01565 -0.03582 0.05108 -0.02358 70 4XX 0.00294 -0.00628 -0.00587 0.00631 -0.00833 71 4YY -0.00641 0.00440 -0.00261 0.00033 -0.00195 72 4ZZ 0.00881 -0.00108 0.00714 -0.00654 0.00993 73 4XY -0.00007 -0.00015 -0.00960 0.00887 -0.00010 74 4XZ 0.00390 -0.00251 -0.00326 0.00189 -0.00152 75 4YZ -0.00093 -0.00023 -0.00929 0.00754 -0.00010 76 6 C 1S 0.00040 -0.00306 -0.00569 0.00694 -0.00639 77 2S -0.00152 0.00762 0.01714 -0.01699 0.01794 78 2PX -0.01289 0.01471 -0.06014 0.02592 0.10675 79 2PY 0.02942 -0.03152 -0.12610 0.03710 -0.02178 80 2PZ 0.03665 0.02874 -0.04283 0.03905 0.07079 81 3S -0.00562 0.00985 -0.02464 -0.02037 0.00483 82 3PX 0.01383 0.00446 -0.05210 0.01222 0.05844 83 3PY 0.01083 0.00059 -0.01707 0.00498 -0.00417 84 3PZ -0.01707 0.01244 -0.03426 0.03627 0.05150 85 4XX -0.00089 -0.00260 -0.00103 0.00418 -0.00645 86 4YY 0.00270 -0.00228 -0.00597 0.00112 -0.00453 87 4ZZ -0.00052 0.00268 0.00611 -0.00420 0.00654 88 4XY 0.00422 -0.00450 0.00171 -0.00076 -0.00246 89 4XZ 0.00120 0.00003 -0.00079 0.00186 -0.00081 90 4YZ -0.01047 0.00385 0.00075 -0.00121 -0.00122 91 7 H 1S -0.12059 0.04949 -0.01527 -0.01175 0.01045 92 2S -0.11931 0.04872 -0.00096 -0.00444 0.01307 93 8 H 1S -0.12060 0.04949 0.01526 0.01175 0.01042 94 2S -0.11933 0.04872 0.00094 0.00445 0.01303 95 9 H 1S 0.02109 -0.01889 0.07142 -0.01556 -0.02343 96 2S 0.02027 -0.02646 0.07459 -0.03200 -0.02577 97 10 H 1S 0.05307 -0.06150 0.11855 -0.10641 -0.05195 98 2S 0.04645 -0.06012 0.11145 -0.10353 -0.05393 99 11 H 1S 0.05301 -0.06149 -0.11857 0.10645 -0.05202 100 2S 0.04640 -0.06010 -0.11146 0.10356 -0.05399 101 12 H 1S 0.02110 -0.01893 -0.07139 0.01554 -0.02344 102 2S 0.02027 -0.02650 -0.07455 0.03199 -0.02579 103 13 H 1S 0.09378 -0.02347 0.10129 -0.08849 0.06538 104 2S 0.09648 -0.01927 0.09988 -0.08323 0.06321 105 14 H 1S 0.09372 -0.02343 -0.10136 0.08853 0.06536 106 2S 0.09643 -0.01924 -0.09996 0.08327 0.06318 107 15 C 1S -0.01610 -0.02995 0.00000 0.00000 0.02288 108 2S 0.04091 0.07407 0.00000 -0.00001 -0.05581 109 2PX 0.07055 0.12799 0.00000 -0.00001 -0.03511 110 2PY -0.00001 -0.00002 -0.07717 -0.13496 -0.00001 111 2PZ 0.05923 0.10339 -0.00003 -0.00001 0.20384 112 3S 0.04022 0.07741 0.00000 0.00000 -0.07808 113 3PX 0.02303 0.05227 0.00000 0.00000 -0.03716 114 3PY 0.00000 0.00000 -0.00728 0.00273 0.00000 115 3PZ 0.02011 0.02760 -0.00001 -0.00001 0.05910 116 4XX 0.00215 0.00365 0.00000 0.00000 -0.01380 117 4YY -0.00707 -0.01381 0.00000 0.00000 0.00258 118 4ZZ 0.00453 0.00872 0.00000 0.00000 0.01488 119 4XY 0.00000 0.00000 -0.00319 -0.01642 0.00000 120 4XZ -0.00715 -0.01400 0.00000 0.00000 -0.01269 121 4YZ 0.00000 0.00000 0.01705 0.01359 0.00000 122 16 C 1S 0.00534 0.01142 -0.01224 -0.01538 -0.00449 123 2S -0.01187 -0.02437 0.02569 0.03477 0.01600 124 2PX -0.06320 -0.11951 -0.09585 -0.08540 -0.14541 125 2PY -0.11726 -0.23050 -0.00448 0.02354 0.18097 126 2PZ -0.02581 -0.04963 -0.04145 0.07338 -0.07951 127 3S -0.02480 -0.04558 0.05278 0.07150 0.00436 128 3PX -0.03414 -0.05476 -0.06072 -0.00086 -0.08095 129 3PY -0.02754 -0.05935 0.02001 0.06542 0.05891 130 3PZ -0.00508 -0.02492 -0.02718 0.00324 -0.06468 131 4XX 0.00330 0.00954 0.00703 0.01074 0.00084 132 4YY -0.00438 -0.00880 -0.00349 -0.01020 0.00548 133 4ZZ 0.00385 0.00627 -0.00549 -0.00160 -0.01066 134 4XY -0.00344 -0.00532 0.00403 -0.00057 0.00014 135 4XZ -0.00491 -0.00893 -0.00345 -0.00606 0.00358 136 4YZ 0.00192 0.00362 0.00541 -0.00106 -0.00793 137 17 C 1S 0.00534 0.01142 0.01224 0.01538 -0.00448 138 2S -0.01188 -0.02437 -0.02568 -0.03477 0.01598 139 2PX -0.06319 -0.11947 0.09592 0.08543 -0.14540 140 2PY 0.11726 0.23051 -0.00449 0.02351 -0.18097 141 2PZ -0.02583 -0.04965 0.04147 -0.07336 -0.07951 142 3S -0.02482 -0.04559 -0.05277 -0.07150 0.00432 143 3PX -0.03414 -0.05475 0.06075 0.00089 -0.08094 144 3PY 0.02755 0.05936 0.02001 0.06541 -0.05891 145 3PZ -0.00508 -0.02492 0.02719 -0.00323 -0.06468 146 4XX 0.00330 0.00954 -0.00703 -0.01075 0.00084 147 4YY -0.00438 -0.00880 0.00349 0.01020 0.00549 148 4ZZ 0.00385 0.00628 0.00549 0.00160 -0.01066 149 4XY 0.00344 0.00532 0.00403 -0.00058 -0.00014 150 4XZ -0.00491 -0.00892 0.00345 0.00606 0.00358 151 4YZ -0.00192 -0.00362 0.00541 -0.00106 0.00793 152 18 H 1S 0.04900 0.09038 -0.00003 -0.00001 0.12354 153 2S 0.03185 0.07221 -0.00003 -0.00001 0.13817 154 19 H 1S 0.04802 0.08530 0.01204 -0.03999 -0.06525 155 2S 0.05592 0.08498 0.00475 -0.03843 -0.07197 156 20 H 1S 0.04803 0.08531 -0.01204 0.03997 -0.06525 157 2S 0.05593 0.08499 -0.00475 0.03842 -0.07196 158 21 H 1S -0.03780 -0.06858 0.00001 0.00001 -0.09776 159 2S -0.04371 -0.07979 0.00001 0.00001 -0.09747 160 22 O 1S 0.02072 0.03799 -0.01958 -0.03006 -0.01776 161 2S -0.04032 -0.07513 0.03672 0.06081 0.03510 162 2PX 0.05048 0.09541 0.08875 -0.02278 -0.07136 163 2PY -0.10213 -0.19215 0.14294 0.33767 0.12043 164 2PZ -0.04933 -0.11009 0.22329 0.13251 -0.10194 165 3S -0.10025 -0.17953 0.09453 0.10694 0.08849 166 3PX 0.03131 0.06239 0.06559 -0.01546 -0.05529 167 3PY -0.06378 -0.12123 0.09060 0.22433 0.07444 168 3PZ -0.02974 -0.06853 0.14879 0.09401 -0.06637 169 4XX -0.00132 -0.00310 0.00291 0.00206 -0.00656 170 4YY 0.00801 0.01402 -0.00757 -0.01586 -0.00857 171 4ZZ 0.00360 0.00685 -0.00646 -0.00015 0.00655 172 4XY -0.00077 -0.00114 -0.00274 0.00341 -0.00057 173 4XZ -0.00198 -0.00374 0.00015 0.00069 -0.00437 174 4YZ 0.00085 0.00260 -0.01085 -0.01030 0.00481 175 23 O 1S 0.02072 0.03800 0.01958 0.03006 -0.01775 176 2S -0.04033 -0.07515 -0.03671 -0.06081 0.03508 177 2PX 0.05049 0.09541 -0.08879 0.02279 -0.07137 178 2PY 0.10216 0.19220 0.14291 0.33764 -0.12035 179 2PZ -0.04934 -0.11015 -0.22325 -0.13250 -0.10198 180 3S -0.10026 -0.17956 -0.09451 -0.10691 0.08845 181 3PX 0.03132 0.06239 -0.06561 0.01546 -0.05530 182 3PY 0.06379 0.12126 0.09058 0.22432 -0.07439 183 3PZ -0.02975 -0.06857 -0.14876 -0.09401 -0.06639 184 4XX -0.00132 -0.00310 -0.00290 -0.00206 -0.00656 185 4YY 0.00801 0.01402 0.00757 0.01586 -0.00857 186 4ZZ 0.00360 0.00685 0.00646 0.00015 0.00655 187 4XY 0.00077 0.00114 -0.00274 0.00341 0.00057 188 4XZ -0.00198 -0.00374 -0.00015 -0.00069 -0.00437 189 4YZ -0.00086 -0.00260 -0.01085 -0.01030 -0.00481 36 37 38 39 40 O O O O O Eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27464 -0.19649 1 1 C 1S -0.00562 0.00160 -0.00440 -0.00855 -0.00570 2 2S 0.01406 -0.01628 0.01510 0.00723 0.01367 3 2PX 0.00117 -0.05413 0.01191 0.26885 0.18922 4 2PY 0.00336 -0.01734 -0.21746 0.00214 0.02686 5 2PZ 0.05901 0.19797 0.01171 0.08590 0.03631 6 3S 0.01903 0.08276 0.00605 0.06367 -0.02569 7 3PX 0.01689 -0.00128 0.00421 0.17108 0.12795 8 3PY 0.00367 -0.04636 -0.07766 0.00613 0.05781 9 3PZ 0.01864 0.02450 0.01531 0.04376 0.05447 10 4XX -0.00034 0.00214 -0.00235 0.00031 0.00260 11 4YY -0.00066 -0.00100 0.00965 0.00103 0.00290 12 4ZZ 0.00205 0.00376 -0.00974 -0.00653 -0.00803 13 4XY -0.00033 -0.00446 0.00060 -0.00713 0.01348 14 4XZ -0.00395 -0.00629 0.00529 -0.00253 -0.00678 15 4YZ 0.00523 0.01617 -0.00469 -0.00518 0.00061 16 2 C 1S 0.00562 -0.00160 -0.00440 -0.00854 0.00570 17 2S -0.01406 0.01627 0.01510 0.00722 -0.01367 18 2PX -0.00120 0.05411 0.01188 0.26887 -0.18945 19 2PY 0.00342 -0.01738 0.21746 -0.00210 0.02687 20 2PZ -0.05900 -0.19797 0.01166 0.08590 -0.03642 21 3S -0.01904 -0.08277 0.00605 0.06364 0.02568 22 3PX -0.01692 0.00128 0.00420 0.17109 -0.12816 23 3PY 0.00369 -0.04638 0.07764 -0.00612 0.05782 24 3PZ -0.01864 -0.02451 0.01529 0.04377 -0.05457 25 4XX 0.00034 -0.00213 -0.00235 0.00031 -0.00260 26 4YY 0.00066 0.00099 0.00965 0.00104 -0.00290 27 4ZZ -0.00205 -0.00375 -0.00974 -0.00653 0.00803 28 4XY -0.00033 -0.00447 -0.00060 0.00713 0.01347 29 4XZ 0.00395 0.00629 0.00529 -0.00253 0.00677 30 4YZ 0.00523 0.01617 0.00470 0.00518 0.00061 31 3 C 1S 0.00832 -0.00158 0.00140 0.01294 -0.01335 32 2S -0.02229 -0.00062 -0.00835 -0.02453 0.02679 33 2PX -0.07233 -0.14635 -0.06572 0.10775 -0.26159 34 2PY -0.02894 -0.02820 -0.19003 -0.06197 0.08042 35 2PZ 0.07315 0.21873 -0.01468 0.07731 -0.14972 36 3S -0.00850 0.04621 0.01564 -0.06976 0.05648 37 3PX -0.03476 -0.05222 -0.02140 0.06688 -0.21430 38 3PY -0.00700 0.02672 -0.05530 -0.06264 0.03310 39 3PZ 0.03584 0.08814 -0.01112 0.04909 -0.11543 40 4XX 0.00403 -0.00652 -0.00654 -0.00236 0.00661 41 4YY 0.00127 0.00333 0.02105 0.00185 -0.00182 42 4ZZ -0.00331 0.00153 -0.01063 0.00495 -0.00610 43 4XY -0.00195 -0.00373 0.00366 0.00536 -0.00225 44 4XZ 0.00270 0.00275 0.00449 0.01141 -0.00601 45 4YZ 0.00261 0.00791 0.00111 0.00085 -0.00136 46 4 C 1S 0.00465 0.00715 -0.00600 0.00321 -0.00761 47 2S -0.00900 -0.01883 0.01693 -0.00825 0.01063 48 2PX 0.15288 0.11103 0.03081 -0.01512 0.06438 49 2PY 0.00857 0.01621 0.26998 0.06316 0.01230 50 2PZ 0.00340 -0.21043 -0.02784 -0.04123 0.04989 51 3S -0.02719 -0.04954 0.00458 -0.01195 0.08249 52 3PX 0.08216 0.06687 0.02645 -0.01009 0.03324 53 3PY -0.00284 0.00698 0.13437 0.04399 0.02243 54 3PZ 0.00694 -0.11142 -0.02326 0.00287 0.01926 55 4XX 0.00659 -0.00250 -0.00613 -0.00782 0.01451 56 4YY -0.00017 -0.00074 0.01200 0.00201 -0.00376 57 4ZZ -0.00370 0.00669 -0.00847 0.00560 -0.01197 58 4XY -0.00938 -0.00667 0.00336 0.00079 -0.00419 59 4XZ 0.00403 0.00619 0.00162 0.00110 -0.00056 60 4YZ -0.00064 0.01335 -0.00239 -0.00168 -0.00092 61 5 C 1S -0.00465 -0.00714 -0.00600 0.00321 0.00758 62 2S 0.00901 0.01882 0.01693 -0.00826 -0.01057 63 2PX -0.15287 -0.11106 0.03087 -0.01510 -0.06445 64 2PY 0.00847 0.01629 -0.26997 -0.06314 0.01226 65 2PZ -0.00340 0.21044 -0.02775 -0.04125 -0.04985 66 3S 0.02719 0.04954 0.00458 -0.01191 -0.08232 67 3PX -0.08215 -0.06689 0.02647 -0.01012 -0.03324 68 3PY -0.00289 0.00702 -0.13436 -0.04400 0.02244 69 3PZ -0.00695 0.11143 -0.02321 0.00288 -0.01923 70 4XX -0.00659 0.00252 -0.00612 -0.00782 -0.01452 71 4YY 0.00017 0.00073 0.01200 0.00201 0.00377 72 4ZZ 0.00369 -0.00669 -0.00848 0.00560 0.01197 73 4XY -0.00938 -0.00666 -0.00336 -0.00079 -0.00420 74 4XZ -0.00404 -0.00619 0.00162 0.00109 0.00055 75 4YZ -0.00064 0.01336 0.00241 0.00168 -0.00092 76 6 C 1S -0.00832 0.00158 0.00140 0.01294 0.01334 77 2S 0.02230 0.00061 -0.00836 -0.02454 -0.02676 78 2PX 0.07233 0.14640 -0.06569 0.10769 0.26165 79 2PY -0.02888 -0.02822 0.19003 0.06198 0.08046 80 2PZ -0.07317 -0.21873 -0.01473 0.07731 0.14976 81 3S 0.00852 -0.04623 0.01565 -0.06983 -0.05652 82 3PX 0.03476 0.05222 -0.02138 0.06682 0.21432 83 3PY -0.00699 0.02672 0.05531 0.06267 0.03317 84 3PZ -0.03586 -0.08813 -0.01112 0.04910 0.11550 85 4XX -0.00403 0.00652 -0.00653 -0.00235 -0.00661 86 4YY -0.00127 -0.00334 0.02105 0.00185 0.00182 87 4ZZ 0.00331 -0.00152 -0.01063 0.00495 0.00610 88 4XY -0.00195 -0.00372 -0.00367 -0.00536 -0.00226 89 4XZ -0.00270 -0.00275 0.00449 0.01141 0.00599 90 4YZ 0.00261 0.00791 -0.00110 -0.00085 -0.00136 91 7 H 1S 0.04517 0.12965 -0.07675 -0.02526 -0.02835 92 2S 0.04299 0.16006 -0.08729 -0.02212 -0.04489 93 8 H 1S -0.04519 -0.12962 -0.07679 -0.02526 0.02833 94 2S -0.04301 -0.16003 -0.08735 -0.02213 0.04489 95 9 H 1S 0.01498 0.02973 0.15642 0.02271 -0.02018 96 2S 0.01828 0.04242 0.17273 0.02417 -0.04834 97 10 H 1S 0.09800 0.02586 -0.04334 -0.04240 0.08354 98 2S 0.09490 0.02508 -0.04681 -0.04276 0.10271 99 11 H 1S -0.09800 -0.02579 -0.04326 -0.04239 -0.08360 100 2S -0.09491 -0.02500 -0.04672 -0.04273 -0.10287 101 12 H 1S -0.01495 -0.02979 0.15642 0.02270 0.02020 102 2S -0.01823 -0.04248 0.17273 0.02416 0.04837 103 13 H 1S 0.02880 -0.11874 -0.05360 0.01889 0.06557 104 2S 0.02097 -0.12424 -0.05992 0.04916 0.10786 105 14 H 1S -0.02886 0.11873 -0.05348 0.01890 -0.06559 106 2S -0.02104 0.12423 -0.05978 0.04917 -0.10792 107 15 C 1S 0.00000 0.00000 0.00621 -0.00533 0.00001 108 2S 0.00000 0.00001 -0.01557 0.01467 -0.00003 109 2PX 0.00000 -0.00001 0.00819 -0.05048 -0.00006 110 2PY -0.10184 0.01921 0.00002 0.00000 -0.03318 111 2PZ -0.00001 -0.00003 0.06963 -0.11485 -0.00005 112 3S 0.00000 0.00001 -0.01865 0.01754 -0.00003 113 3PX 0.00001 0.00000 -0.00535 -0.01870 0.00002 114 3PY -0.00613 -0.00209 0.00000 0.00000 -0.04270 115 3PZ 0.00000 -0.00001 0.01477 -0.00289 0.00002 116 4XX 0.00000 0.00000 -0.00654 0.01594 0.00002 117 4YY 0.00000 0.00000 0.00247 -0.00582 -0.00001 118 4ZZ 0.00000 0.00000 0.00532 -0.01158 -0.00001 119 4XY -0.01949 0.00619 0.00000 0.00000 0.00524 120 4XZ 0.00000 0.00000 -0.00636 0.01629 0.00001 121 4YZ -0.01354 0.00625 0.00000 0.00000 0.00904 122 16 C 1S -0.02810 0.00912 0.00006 -0.00737 -0.00320 123 2S 0.06338 -0.02183 0.00184 0.02130 0.00197 124 2PX 0.06179 -0.02463 -0.05207 0.06483 0.06578 125 2PY -0.01672 0.00567 0.06288 -0.02474 0.00234 126 2PZ 0.04907 -0.01979 -0.03169 0.02876 0.08578 127 3S 0.09264 -0.02129 0.00416 -0.00228 0.02115 128 3PX 0.07202 -0.04391 -0.03755 0.05215 0.05102 129 3PY 0.01201 0.00499 0.01516 -0.00543 -0.04369 130 3PZ 0.01568 0.01212 -0.02391 0.01897 0.05123 131 4XX -0.00885 0.00255 0.00148 -0.01078 0.00786 132 4YY -0.00599 0.00210 0.00266 0.00081 -0.00127 133 4ZZ 0.01154 -0.00355 -0.00436 0.00765 -0.00484 134 4XY -0.01009 0.00337 -0.00113 -0.00056 -0.00411 135 4XZ -0.00530 0.00188 0.00245 -0.00767 0.00825 136 4YZ 0.00131 -0.00022 -0.00304 0.00174 -0.00644 137 17 C 1S 0.02810 -0.00912 0.00005 -0.00738 0.00322 138 2S -0.06338 0.02183 0.00185 0.02130 -0.00202 139 2PX -0.06177 0.02468 -0.05206 0.06482 -0.06611 140 2PY -0.01670 0.00571 -0.06287 0.02474 0.00224 141 2PZ -0.04907 0.01983 -0.03168 0.02876 -0.08610 142 3S -0.09263 0.02129 0.00418 -0.00226 -0.02129 143 3PX -0.07201 0.04395 -0.03753 0.05215 -0.05127 144 3PY 0.01202 0.00500 -0.01515 0.00543 -0.04379 145 3PZ -0.01567 -0.01210 -0.02392 0.01899 -0.05143 146 4XX 0.00885 -0.00255 0.00148 -0.01078 -0.00788 147 4YY 0.00600 -0.00210 0.00266 0.00081 0.00127 148 4ZZ -0.01153 0.00355 -0.00436 0.00764 0.00487 149 4XY -0.01009 0.00337 0.00113 0.00056 -0.00409 150 4XZ 0.00530 -0.00189 0.00245 -0.00767 -0.00825 151 4YZ 0.00130 -0.00022 0.00304 -0.00174 -0.00642 152 18 H 1S -0.00001 -0.00002 0.04453 -0.09021 -0.00006 153 2S -0.00001 -0.00002 0.05239 -0.13789 -0.00009 154 19 H 1S 0.03694 -0.00892 -0.02568 0.03208 -0.05694 155 2S 0.01609 0.01067 -0.03066 0.04245 -0.09860 156 20 H 1S -0.03694 0.00893 -0.02567 0.03207 0.05699 157 2S -0.01609 -0.01065 -0.03066 0.04245 0.09870 158 21 H 1S 0.00001 0.00002 -0.04781 0.11331 0.00009 159 2S 0.00001 0.00002 -0.05323 0.13727 0.00018 160 22 O 1S -0.01644 0.00227 -0.00291 -0.00340 -0.00914 161 2S 0.03497 -0.00675 0.00600 0.00398 0.02174 162 2PX -0.15352 0.06816 -0.05096 0.14022 0.09574 163 2PY 0.22694 -0.06424 0.03333 -0.02715 -0.02452 164 2PZ -0.26598 0.10502 -0.05279 0.18926 0.11242 165 3S 0.05340 0.00876 0.01071 0.03365 0.05332 166 3PX -0.11541 0.05283 -0.03703 0.10663 0.06938 167 3PY 0.15545 -0.04750 0.02442 -0.03025 -0.02288 168 3PZ -0.18564 0.07172 -0.03388 0.12848 0.09039 169 4XX -0.00406 0.00094 -0.00257 0.00356 -0.00381 170 4YY -0.01147 0.00269 -0.00178 0.00221 0.00203 171 4ZZ 0.00766 -0.00328 0.00290 -0.00935 0.00003 172 4XY 0.00718 -0.00338 0.00106 -0.00469 -0.00352 173 4XZ 0.00203 -0.00108 -0.00090 -0.00013 -0.00308 174 4YZ 0.00738 -0.00313 0.00243 -0.00626 -0.00414 175 23 O 1S 0.01644 -0.00227 -0.00292 -0.00340 0.00913 176 2S -0.03497 0.00675 0.00601 0.00399 -0.02173 177 2PX 0.15353 -0.06812 -0.05099 0.14023 -0.09545 178 2PY 0.22696 -0.06422 -0.03339 0.02715 -0.02454 179 2PZ 0.26600 -0.10497 -0.05286 0.18926 -0.11201 180 3S -0.05340 -0.00876 0.01072 0.03366 -0.05328 181 3PX 0.11541 -0.05280 -0.03706 0.10663 -0.06913 182 3PY 0.15546 -0.04748 -0.02446 0.03026 -0.02291 183 3PZ 0.18565 -0.07168 -0.03393 0.12848 -0.09005 184 4XX 0.00406 -0.00093 -0.00257 0.00356 0.00381 185 4YY 0.01147 -0.00269 -0.00179 0.00221 -0.00203 186 4ZZ -0.00766 0.00328 0.00291 -0.00935 -0.00003 187 4XY 0.00718 -0.00338 -0.00107 0.00469 -0.00350 188 4XZ -0.00203 0.00108 -0.00090 -0.00013 0.00308 189 4YZ 0.00738 -0.00313 -0.00243 0.00626 -0.00413 41 42 43 44 45 O V V V V Eigenvalues -- -0.19053 -0.00462 0.01543 0.08100 0.10931 1 1 C 1S -0.00218 -0.00427 -0.00497 -0.02226 0.02046 2 2S 0.00137 0.01119 0.00503 0.05013 -0.04530 3 2PX -0.15108 -0.16812 0.23516 -0.01652 -0.20722 4 2PY -0.02635 -0.03586 0.00129 0.02029 0.01414 5 2PZ -0.07719 -0.06519 0.11313 0.04494 -0.08053 6 3S -0.00285 0.03432 0.02703 0.19011 -0.19065 7 3PX -0.13447 -0.22139 0.30275 -0.07398 -0.33356 8 3PY -0.02427 -0.01857 0.05341 0.04060 -0.07083 9 3PZ -0.07264 -0.08808 0.15221 0.11421 -0.19141 10 4XX 0.00035 0.00747 0.00040 -0.00270 0.00384 11 4YY 0.00005 0.00489 -0.00188 0.00452 0.00761 12 4ZZ -0.00356 -0.01288 -0.00099 -0.00463 -0.00878 13 4XY 0.00615 0.01705 0.01284 0.00414 -0.00699 14 4XZ -0.00249 -0.01012 0.00094 0.00252 -0.00479 15 4YZ 0.00165 0.00152 0.00534 -0.00837 -0.00500 16 2 C 1S -0.00219 -0.00427 0.00497 -0.02227 -0.02041 17 2S 0.00139 0.01118 -0.00500 0.05014 0.04522 18 2PX -0.15076 -0.16794 -0.23532 -0.01643 0.20739 19 2PY 0.02628 0.03584 0.00128 -0.02030 0.01422 20 2PZ -0.07711 -0.06508 -0.11318 0.04497 0.08039 21 3S -0.00290 0.03432 -0.02699 0.19018 0.18991 22 3PX -0.13426 -0.22115 -0.30299 -0.07384 0.33383 23 3PY 0.02414 0.01847 0.05339 -0.04065 -0.07059 24 3PZ -0.07253 -0.08796 -0.15226 0.11425 0.19116 25 4XX 0.00036 0.00748 -0.00040 -0.00270 -0.00382 26 4YY 0.00005 0.00489 0.00189 0.00451 -0.00762 27 4ZZ -0.00357 -0.01288 0.00098 -0.00463 0.00879 28 4XY -0.00617 -0.01706 0.01282 -0.00415 -0.00698 29 4XZ -0.00250 -0.01013 -0.00095 0.00252 0.00479 30 4YZ -0.00166 -0.00152 0.00534 0.00837 -0.00502 31 3 C 1S -0.00526 0.02784 -0.01039 -0.02659 -0.00913 32 2S 0.01903 -0.04873 0.04250 0.04840 0.02013 33 2PX 0.04904 0.29134 -0.02481 0.03290 -0.17705 34 2PY -0.00446 -0.09084 0.01663 -0.08388 0.07819 35 2PZ 0.01311 0.17753 0.00093 0.01119 -0.12589 36 3S -0.02438 -0.21194 -0.03640 0.33487 0.05950 37 3PX 0.02191 0.37347 -0.04527 0.01896 -0.16851 38 3PY -0.02784 -0.10328 0.00019 -0.14692 0.16227 39 3PZ 0.03421 0.21151 0.02570 0.06727 -0.27886 40 4XX -0.00180 0.00834 -0.00239 -0.00052 -0.01077 41 4YY 0.00211 0.00243 0.00417 -0.00943 0.00296 42 4ZZ -0.00324 -0.00201 -0.00511 0.00484 0.00554 43 4XY 0.00074 -0.00666 -0.00009 -0.00460 0.00762 44 4XZ -0.01063 -0.00181 -0.02051 -0.00521 0.01015 45 4YZ 0.00187 -0.00214 0.00100 -0.00181 0.00538 46 4 C 1S -0.01252 -0.00843 -0.01423 -0.05480 0.02464 47 2S 0.02809 0.02007 0.02701 0.07344 -0.02673 48 2PX -0.04466 -0.00877 -0.03097 0.02566 0.01220 49 2PY -0.00139 0.02696 -0.02454 -0.06467 0.06934 50 2PZ 0.02156 0.03615 0.04197 -0.12767 0.00600 51 3S 0.08923 0.04307 0.14081 0.81094 -0.42596 52 3PX -0.00911 -0.01201 -0.00958 0.07735 -0.03801 53 3PY -0.02202 0.01273 -0.05870 -0.21428 0.15317 54 3PZ 0.02236 0.05435 0.04669 -0.32521 0.01144 55 4XX -0.00537 -0.01872 -0.00160 -0.00644 0.01584 56 4YY 0.00279 0.00610 0.00038 0.00135 -0.00291 57 4ZZ 0.00250 0.01172 -0.00114 -0.00734 -0.00782 58 4XY 0.00045 -0.00090 0.00141 0.00219 0.00005 59 4XZ -0.00228 0.00406 -0.00231 -0.00375 -0.00004 60 4YZ -0.00074 -0.00588 -0.00174 -0.00940 0.00334 61 5 C 1S -0.01253 -0.00843 0.01422 -0.05479 -0.02473 62 2S 0.02811 0.02008 -0.02699 0.07344 0.02685 63 2PX -0.04456 -0.00882 0.03098 0.02569 -0.01178 64 2PY 0.00137 -0.02690 -0.02456 0.06474 0.06940 65 2PZ 0.02165 0.03617 -0.04193 -0.12763 -0.00588 66 3S 0.08941 0.04313 -0.14077 0.81083 0.42747 67 3PX -0.00908 -0.01210 0.00958 0.07753 0.03924 68 3PY 0.02198 -0.01259 -0.05869 0.21448 0.15369 69 3PZ 0.02242 0.05437 -0.04666 -0.32511 -0.01112 70 4XX -0.00534 -0.01872 0.00158 -0.00644 -0.01587 71 4YY 0.00279 0.00610 -0.00038 0.00135 0.00292 72 4ZZ 0.00248 0.01172 0.00115 -0.00734 0.00782 73 4XY -0.00044 0.00090 0.00141 -0.00219 0.00002 74 4XZ -0.00229 0.00404 0.00232 -0.00375 0.00001 75 4YZ 0.00074 0.00588 -0.00173 0.00940 0.00332 76 6 C 1S -0.00528 0.02783 0.01042 -0.02659 0.00915 77 2S 0.01908 -0.04870 -0.04254 0.04839 -0.02015 78 2PX 0.04861 0.29127 0.02508 0.03292 0.17707 79 2PY 0.00433 0.09086 0.01672 0.08390 0.07807 80 2PZ 0.01287 0.17755 -0.00075 0.01122 0.12586 81 3S -0.02430 -0.21203 0.03621 0.33492 -0.05985 82 3PX 0.02152 0.37337 0.04567 0.01897 0.16827 83 3PY 0.02780 0.10332 0.00030 0.14689 0.16177 84 3PZ 0.03404 0.21161 -0.02546 0.06735 0.27872 85 4XX -0.00179 0.00834 0.00240 -0.00052 0.01078 86 4YY 0.00211 0.00244 -0.00417 -0.00944 -0.00295 87 4ZZ -0.00325 -0.00201 0.00512 0.00483 -0.00555 88 4XY -0.00074 0.00666 -0.00008 0.00460 0.00761 89 4XZ -0.01065 -0.00182 0.02051 -0.00521 -0.01015 90 4YZ -0.00187 0.00214 0.00101 0.00181 0.00535 91 7 H 1S -0.00751 -0.01416 -0.01210 -0.03185 0.00852 92 2S 0.00225 -0.06324 -0.04542 -0.35475 0.11158 93 8 H 1S -0.00755 -0.01416 0.01208 -0.03186 -0.00845 94 2S 0.00218 -0.06325 0.04532 -0.35477 -0.11056 95 9 H 1S 0.01006 0.01404 0.01526 -0.03105 0.01496 96 2S 0.00754 0.06144 0.01899 -0.43942 0.14744 97 10 H 1S -0.02476 -0.05664 -0.00840 -0.01521 0.06038 98 2S -0.07234 -0.17609 -0.08810 -0.38040 0.35182 99 11 H 1S -0.02462 -0.05664 0.00835 -0.01521 -0.06056 100 2S -0.07217 -0.17614 0.08792 -0.38039 -0.35426 101 12 H 1S 0.01003 0.01405 -0.01526 -0.03106 -0.01494 102 2S 0.00747 0.06147 -0.01898 -0.43943 -0.14677 103 13 H 1S 0.00762 0.02713 0.00750 -0.03821 0.02889 104 2S -0.00175 0.12737 0.03833 -0.80724 -0.15973 105 14 H 1S 0.00774 0.02716 -0.00747 -0.03820 -0.02882 106 2S -0.00155 0.12748 -0.03820 -0.80723 0.15977 107 15 C 1S 0.01259 -0.00371 0.00000 -0.02419 0.00002 108 2S -0.03917 0.00991 0.00001 0.04994 -0.00004 109 2PX -0.06702 -0.00602 0.00000 0.00155 0.00007 110 2PY 0.00003 -0.00006 0.11145 0.00001 0.23880 111 2PZ -0.05253 -0.01232 0.00000 0.01881 -0.00003 112 3S -0.04481 0.01627 0.00001 0.26734 -0.00037 113 3PX 0.03408 -0.01241 -0.00002 -0.04385 0.00021 114 3PY 0.00004 -0.00009 0.17671 0.00003 0.61350 115 3PZ 0.02465 0.02003 0.00002 0.07385 -0.00006 116 4XX 0.01672 -0.00258 0.00000 -0.00503 0.00000 117 4YY -0.00646 0.00086 0.00000 -0.00201 0.00001 118 4ZZ -0.00608 -0.00135 0.00000 -0.00245 0.00000 119 4XY 0.00000 0.00001 -0.01133 0.00000 -0.01855 120 4XZ 0.01481 -0.00080 0.00000 0.00336 0.00000 121 4YZ -0.00001 0.00000 -0.00442 0.00000 0.00613 122 16 C 1S 0.01540 -0.01254 0.04274 -0.03551 0.05560 123 2S -0.03326 0.03736 -0.09864 0.06351 -0.11704 124 2PX -0.21262 0.14648 -0.24253 0.04329 -0.03584 125 2PY 0.06649 -0.02706 0.07025 -0.09702 0.10482 126 2PZ -0.19740 0.09831 -0.23156 -0.07922 -0.06523 127 3S -0.09783 0.00912 -0.17562 0.51308 -0.46458 128 3PX -0.16608 0.16585 -0.37677 0.06510 -0.12712 129 3PY 0.06751 -0.00720 0.21103 -0.23035 0.23575 130 3PZ -0.13179 0.10727 -0.15609 -0.15863 0.12330 131 4XX -0.01090 -0.00742 0.00214 -0.00634 0.01312 132 4YY -0.00048 0.00140 0.00199 0.00073 -0.00057 133 4ZZ 0.01341 -0.00072 0.00930 -0.00030 0.00214 134 4XY -0.01253 0.01299 0.01124 0.00282 -0.00085 135 4XZ 0.00000 -0.01007 -0.00280 0.00198 -0.00467 136 4YZ -0.01077 0.01228 0.01049 -0.00173 -0.00006 137 17 C 1S 0.01540 -0.01251 -0.04276 -0.03552 -0.05563 138 2S -0.03326 0.03727 0.09869 0.06353 0.11715 139 2PX -0.21251 0.14625 0.24266 0.04332 0.03574 140 2PY -0.06648 0.02699 0.07027 0.09703 0.10479 141 2PZ -0.19726 0.09808 0.23164 -0.07922 0.06554 142 3S -0.09782 0.00900 0.17568 0.51323 0.46467 143 3PX -0.16600 0.16553 0.37694 0.06510 0.12654 144 3PY -0.06743 0.00700 0.21103 0.23041 0.23585 145 3PZ -0.13171 0.10715 0.15618 -0.15868 -0.12266 146 4XX -0.01088 -0.00742 -0.00214 -0.00634 -0.01314 147 4YY -0.00048 0.00140 -0.00199 0.00073 0.00059 148 4ZZ 0.01340 -0.00071 -0.00930 -0.00029 -0.00214 149 4XY 0.01254 -0.01300 0.01123 -0.00282 -0.00084 150 4XZ 0.00001 -0.01008 0.00279 0.00198 0.00469 151 4YZ 0.01079 -0.01229 0.01048 0.00173 -0.00009 152 18 H 1S -0.06857 0.00370 0.00000 -0.01650 -0.00002 153 2S -0.08048 0.00134 -0.00001 -0.25696 0.00027 154 19 H 1S 0.02335 0.03616 0.06706 -0.00914 0.03295 155 2S 0.06039 0.08340 0.30329 -0.61186 0.55431 156 20 H 1S 0.02327 0.03622 -0.06703 -0.00913 -0.03286 157 2S 0.06024 0.08370 -0.30324 -0.61204 -0.55348 158 21 H 1S 0.10157 -0.00931 0.00000 -0.00452 0.00000 159 2S 0.20301 -0.04210 -0.00003 -0.11437 0.00028 160 22 O 1S -0.00442 -0.00332 0.01724 0.00686 0.04751 161 2S 0.00534 0.00140 -0.03496 -0.00026 -0.08545 162 2PX 0.15711 -0.03342 -0.06697 -0.00119 0.01742 163 2PY 0.01654 -0.00732 0.04077 0.00028 0.07657 164 2PZ 0.22756 -0.08487 -0.07227 0.02208 -0.01635 165 3S 0.01796 0.05585 -0.11882 -0.09213 -0.47775 166 3PX 0.13744 -0.02797 -0.04512 -0.01877 0.09577 167 3PY 0.02176 -0.02282 0.03195 -0.02891 0.13532 168 3PZ 0.18724 -0.09185 -0.10366 0.03331 -0.01790 169 4XX -0.00401 0.00160 0.01856 0.00836 0.02608 170 4YY -0.00254 -0.00199 0.00010 0.00587 0.00079 171 4ZZ -0.00013 -0.00502 -0.00519 0.00616 0.01171 172 4XY -0.00710 -0.00057 0.00178 0.00426 -0.00240 173 4XZ 0.00123 0.00053 -0.00292 -0.00251 -0.00576 174 4YZ -0.00379 -0.00122 0.00133 -0.00270 -0.00050 175 23 O 1S -0.00443 -0.00330 -0.01725 0.00686 -0.04744 176 2S 0.00538 0.00136 0.03496 -0.00026 0.08533 177 2PX 0.15726 -0.03351 0.06695 -0.00119 -0.01770 178 2PY -0.01649 0.00728 0.04078 -0.00027 0.07648 179 2PZ 0.22773 -0.08496 0.07221 0.02209 0.01647 180 3S 0.01805 0.05572 0.11889 -0.09206 0.47695 181 3PX 0.13755 -0.02802 0.04510 -0.01876 -0.09621 182 3PY -0.02172 0.02278 0.03198 0.02892 0.13509 183 3PZ 0.18737 -0.09195 0.10358 0.03330 0.01814 184 4XX -0.00402 0.00162 -0.01856 0.00835 -0.02606 185 4YY -0.00253 -0.00199 -0.00010 0.00586 -0.00079 186 4ZZ -0.00013 -0.00502 0.00518 0.00616 -0.01170 187 4XY 0.00711 0.00057 0.00178 -0.00426 -0.00240 188 4XZ 0.00123 0.00053 0.00292 -0.00252 0.00578 189 4YZ 0.00379 0.00122 0.00134 0.00270 -0.00049 46 47 48 49 50 V V V V V Eigenvalues -- 0.11268 0.11966 0.13058 0.13383 0.14568 1 1 C 1S -0.01381 0.03206 0.02475 -0.00694 0.00057 2 2S 0.02298 -0.05365 -0.02323 0.00430 0.01578 3 2PX -0.05368 0.07400 0.01660 0.10050 0.15143 4 2PY 0.00401 -0.07119 -0.06040 0.03906 -0.03837 5 2PZ 0.02433 -0.10533 -0.09645 0.08504 0.01516 6 3S 0.16796 -0.61267 -0.45471 0.15533 -0.26871 7 3PX -0.08560 0.08299 0.08798 0.10824 0.25753 8 3PY 0.04176 -0.22513 -0.11307 -0.09504 0.05000 9 3PZ 0.04887 -0.22033 -0.18093 0.22139 0.04460 10 4XX -0.00471 0.00251 0.00057 -0.00572 0.00037 11 4YY 0.00299 -0.00255 0.00086 0.00496 -0.00778 12 4ZZ -0.00340 0.00062 0.00590 -0.00180 0.00591 13 4XY 0.00454 -0.00162 -0.00314 0.00427 0.00404 14 4XZ -0.00051 -0.00226 -0.00385 0.00437 0.00349 15 4YZ -0.00343 0.00884 0.01198 0.00338 0.00295 16 2 C 1S -0.01385 0.03207 0.02475 0.00697 -0.00056 17 2S 0.02307 -0.05366 -0.02325 -0.00432 -0.01579 18 2PX -0.05317 0.07393 0.01665 -0.10044 -0.15142 19 2PY -0.00396 0.07119 0.06041 0.03912 -0.03836 20 2PZ 0.02453 -0.10533 -0.09644 -0.08515 -0.01519 21 3S 0.16843 -0.61269 -0.45477 -0.15601 0.26842 22 3PX -0.08475 0.08280 0.08804 -0.10809 -0.25750 23 3PY -0.04190 0.22521 0.11321 -0.09481 0.05010 24 3PZ 0.04925 -0.22028 -0.18097 -0.22158 -0.04466 25 4XX -0.00472 0.00251 0.00057 0.00572 -0.00037 26 4YY 0.00297 -0.00254 0.00086 -0.00496 0.00778 27 4ZZ -0.00338 0.00061 0.00589 0.00181 -0.00590 28 4XY -0.00456 0.00162 0.00314 0.00428 0.00404 29 4XZ -0.00050 -0.00226 -0.00385 -0.00438 -0.00349 30 4YZ 0.00342 -0.00884 -0.01198 0.00336 0.00295 31 3 C 1S 0.00072 0.01271 0.02933 0.03312 -0.00928 32 2S -0.00702 -0.02570 -0.04275 -0.04901 0.01065 33 2PX -0.00300 0.05742 0.02770 0.10623 0.09212 34 2PY -0.03225 0.05325 0.09082 0.11859 -0.12977 35 2PZ 0.02922 0.00673 0.00140 0.06318 0.06814 36 3S 0.03735 -0.13507 -0.42099 -0.60989 0.21433 37 3PX 0.10395 0.09750 0.04126 0.20839 0.16330 38 3PY -0.12179 0.17200 0.28518 0.36180 -0.41657 39 3PZ 0.08939 0.14269 0.09926 -0.05622 0.06569 40 4XX -0.00617 -0.00254 -0.00028 0.01177 0.00480 41 4YY 0.00152 0.00837 0.01058 -0.00097 -0.00370 42 4ZZ 0.00386 -0.00194 -0.00336 -0.00412 -0.00137 43 4XY -0.00610 -0.00278 -0.00005 -0.00301 -0.01106 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 0.03722 -0.00446 -0.00014 0.05303 0.02591 47 2S -0.04925 -0.01087 -0.00890 -0.03704 -0.04203 48 2PX -0.17727 -0.00093 -0.01687 -0.01340 0.01042 49 2PY 0.03676 -0.02100 -0.01263 0.02197 -0.05924 50 2PZ -0.04586 -0.09447 -0.03334 0.12570 0.01921 51 3S -0.60911 0.20246 0.10643 -1.06598 -0.28449 52 3PX -0.50190 -0.04409 -0.02179 -0.03288 -0.03852 53 3PY 0.19738 -0.09717 -0.09887 -0.15707 -0.09421 54 3PZ -0.14703 -0.25367 -0.09442 0.36929 0.11264 55 4XX 0.01387 -0.00187 -0.00191 -0.00087 -0.00496 56 4YY -0.00151 -0.00272 -0.00097 0.00549 0.01002 57 4ZZ -0.00323 0.00172 0.00366 0.00710 0.00089 58 4XY -0.01043 -0.00389 -0.00526 -0.00117 -0.00028 59 4XZ 0.00728 -0.00488 -0.00346 0.00107 0.00277 60 4YZ -0.00676 -0.00113 0.00426 -0.00405 -0.00401 61 5 C 1S 0.03715 -0.00442 -0.00011 -0.05304 -0.02590 62 2S -0.04918 -0.01091 -0.00893 0.03703 0.04200 63 2PX -0.17728 -0.00088 -0.01683 0.01348 -0.01035 64 2PY -0.03651 0.02101 0.01264 0.02204 -0.05922 65 2PZ -0.04596 -0.09438 -0.03324 -0.12576 -0.01920 66 3S -0.60807 0.20166 0.10576 1.06642 0.28441 67 3PX -0.50168 -0.04391 -0.02166 0.03307 0.03869 68 3PY -0.19673 0.09728 0.09899 -0.15676 -0.09423 69 3PZ -0.14749 -0.25346 -0.09412 -0.36949 -0.11254 70 4XX 0.01382 -0.00187 -0.00191 0.00087 0.00496 71 4YY -0.00151 -0.00271 -0.00096 -0.00549 -0.01003 72 4ZZ -0.00321 0.00172 0.00366 -0.00710 -0.00088 73 4XY 0.01042 0.00390 0.00526 -0.00117 -0.00028 74 4XZ 0.00729 -0.00488 -0.00346 -0.00107 -0.00276 75 4YZ 0.00676 0.00113 -0.00426 -0.00406 -0.00401 76 6 C 1S 0.00074 0.01272 0.02934 -0.03312 0.00926 77 2S -0.00708 -0.02571 -0.04277 0.04901 -0.01061 78 2PX -0.00258 0.05739 0.02775 -0.10622 -0.09211 79 2PY 0.03248 -0.05330 -0.09085 0.11851 -0.12978 80 2PZ 0.02954 0.00671 0.00141 -0.06319 -0.06817 81 3S 0.03740 -0.13519 -0.42112 0.60982 -0.21404 82 3PX 0.10431 0.09753 0.04136 -0.20853 -0.16329 83 3PY 0.12220 -0.17216 -0.28532 0.36156 -0.41649 84 3PZ 0.09012 0.14251 0.09915 0.05638 -0.06572 85 4XX -0.00615 -0.00254 -0.00028 -0.01177 -0.00480 86 4YY 0.00151 0.00837 0.01058 0.00098 0.00370 87 4ZZ 0.00385 -0.00194 -0.00336 0.00411 0.00137 88 4XY 0.00611 0.00277 0.00005 -0.00301 -0.01106 89 4XZ 0.00071 0.00458 0.00074 -0.00075 0.00220 90 4YZ 0.00886 -0.00204 -0.00200 0.00260 -0.00308 91 7 H 1S -0.01648 0.02479 0.05259 -0.01454 -0.00738 92 2S -0.24869 0.75358 0.57799 -0.20800 0.19692 93 8 H 1S -0.01649 0.02480 0.05258 0.01458 0.00739 94 2S -0.24883 0.75350 0.57812 0.20876 -0.19663 95 9 H 1S 0.00519 0.02758 0.03574 -0.00925 -0.03401 96 2S -0.10567 0.34556 0.59654 0.69752 -0.59390 97 10 H 1S 0.07129 0.00058 -0.00344 -0.00931 -0.01436 98 2S 1.01731 0.05260 0.03064 0.22157 0.01451 99 11 H 1S 0.07114 0.00060 -0.00345 0.00929 0.01434 100 2S 1.01634 0.05278 0.03064 -0.22182 -0.01474 101 12 H 1S 0.00514 0.02758 0.03573 0.00928 0.03402 102 2S -0.10618 0.34577 0.59674 -0.69721 0.59368 103 13 H 1S -0.03524 -0.01133 0.00885 -0.01975 -0.00597 104 2S -0.07479 -0.38605 -0.13266 -0.74445 -0.17943 105 14 H 1S -0.03530 -0.01134 0.00884 0.01977 0.00601 106 2S -0.07421 -0.38655 -0.13320 0.74410 0.17972 107 15 C 1S -0.00316 0.05425 -0.10125 -0.00001 0.00000 108 2S 0.00895 -0.08094 0.16328 0.00002 0.00000 109 2PX -0.02711 0.21284 -0.19176 -0.00002 0.00001 110 2PY 0.00027 -0.00008 0.00002 -0.06788 0.30588 111 2PZ 0.00866 -0.11614 0.03261 -0.00002 -0.00002 112 3S 0.06200 -0.97798 1.52648 0.00011 -0.00003 113 3PX -0.06520 0.63863 -0.48924 -0.00004 0.00004 114 3PY 0.00072 -0.00022 0.00004 -0.13631 0.81913 115 3PZ 0.00308 -0.33934 0.10249 -0.00005 -0.00007 116 4XX 0.00534 0.00213 -0.00664 0.00000 0.00000 117 4YY -0.00963 -0.00042 -0.00382 0.00000 0.00000 118 4ZZ 0.00111 0.01277 -0.01111 0.00000 0.00000 119 4XY -0.00002 0.00001 0.00000 0.00363 -0.01786 120 4XZ -0.00215 0.00488 -0.00182 0.00000 0.00000 121 4YZ 0.00001 0.00000 0.00000 0.00546 0.01539 122 16 C 1S 0.01708 -0.01319 -0.02092 0.03534 -0.01288 123 2S -0.05203 -0.00324 0.05866 -0.04741 0.00546 124 2PX 0.07314 0.07865 -0.02221 0.07286 0.23358 125 2PY -0.01128 -0.06197 -0.03946 0.01373 0.04605 126 2PZ -0.13415 -0.06388 -0.05434 0.17409 0.03248 127 3S -0.07577 0.37174 0.28531 -0.59097 0.34547 128 3PX 0.28613 0.09069 0.03605 -0.03190 0.45485 129 3PY 0.05814 -0.20002 -0.14684 0.06461 0.27762 130 3PZ -0.28769 -0.14021 -0.10167 0.54836 -0.03775 131 4XX 0.00937 0.00469 -0.00385 0.00530 -0.00112 132 4YY -0.01160 -0.00397 0.00450 0.00683 -0.00836 133 4ZZ -0.00143 -0.00129 -0.00116 -0.00194 -0.00141 134 4XY 0.01160 0.00848 0.00100 -0.00189 -0.01041 135 4XZ -0.01184 -0.00135 0.00166 -0.00687 -0.00628 136 4YZ -0.01586 -0.00297 -0.00351 -0.00923 0.00108 137 17 C 1S 0.01696 -0.01315 -0.02090 -0.03534 0.01288 138 2S -0.05176 -0.00331 0.05863 0.04741 -0.00545 139 2PX 0.07323 0.07871 -0.02217 -0.07283 -0.23349 140 2PY 0.01151 0.06190 0.03946 0.01373 0.04610 141 2PZ -0.13399 -0.06383 -0.05426 -0.17415 -0.03263 142 3S -0.07472 0.37139 0.28507 0.59098 -0.34532 143 3PX 0.28647 0.09071 0.03602 0.03200 -0.45458 144 3PY -0.05768 0.19983 0.14680 0.06461 0.27771 145 3PZ -0.28797 -0.13996 -0.10144 -0.54854 0.03738 146 4XX 0.00934 0.00469 -0.00385 -0.00530 0.00112 147 4YY -0.01160 -0.00397 0.00450 -0.00683 0.00836 148 4ZZ -0.00143 -0.00129 -0.00116 0.00195 0.00141 149 4XY -0.01160 -0.00848 -0.00100 -0.00189 -0.01042 150 4XZ -0.01183 -0.00135 0.00165 0.00686 0.00628 151 4YZ 0.01586 0.00298 0.00351 -0.00922 0.00110 152 18 H 1S 0.02152 0.03788 -0.05358 0.00000 0.00001 153 2S -0.02150 1.01222 -0.97509 0.00001 0.00010 154 19 H 1S -0.03773 -0.02224 -0.01706 0.00599 0.02940 155 2S -0.34294 -0.46965 -0.37519 0.74632 -0.07272 156 20 H 1S -0.03781 -0.02221 -0.01706 -0.00601 -0.02945 157 2S -0.34418 -0.46915 -0.37488 -0.74658 0.07207 158 21 H 1S 0.01688 0.04022 -0.03994 0.00000 0.00001 159 2S -0.05529 0.78994 -1.13758 -0.00013 -0.00001 160 22 O 1S -0.03287 0.00748 0.00926 -0.00800 0.05793 161 2S 0.05647 -0.01013 0.00261 0.00242 -0.07430 162 2PX 0.12577 0.01538 0.02868 -0.00989 0.13116 163 2PY -0.04952 0.00424 0.01261 0.00669 0.06188 164 2PZ -0.06873 -0.01381 0.01909 0.07476 0.03527 165 3S 0.38764 -0.12528 -0.13513 0.15751 -0.76424 166 3PX 0.19672 -0.02368 0.07926 0.00788 0.18157 167 3PY -0.11216 0.04958 0.01411 -0.04139 0.18693 168 3PZ -0.12240 0.03474 0.01691 0.09061 0.05704 169 4XX -0.01108 -0.00458 0.01304 -0.00731 0.02295 170 4YY -0.00518 -0.00069 0.00834 -0.00478 0.01414 171 4ZZ -0.00698 0.00600 0.00611 0.00119 0.02699 172 4XY -0.00013 0.00287 0.00520 -0.00271 -0.00142 173 4XZ -0.00289 0.00842 -0.00776 -0.00385 -0.00705 174 4YZ 0.00217 -0.00110 0.00023 0.00053 -0.00258 175 23 O 1S -0.03298 0.00751 0.00926 0.00800 -0.05795 176 2S 0.05667 -0.01019 0.00261 -0.00240 0.07433 177 2PX 0.12573 0.01541 0.02869 0.00994 -0.13108 178 2PY 0.04969 -0.00430 -0.01262 0.00670 0.06194 179 2PZ -0.06869 -0.01378 0.01913 -0.07478 -0.03533 180 3S 0.38869 -0.12560 -0.13507 -0.15740 0.76451 181 3PX 0.19647 -0.02360 0.07927 -0.00778 -0.18141 182 3PY 0.11246 -0.04967 -0.01410 -0.04137 0.18704 183 3PZ -0.12234 0.03478 0.01695 -0.09063 -0.05712 184 4XX -0.01114 -0.00456 0.01304 0.00731 -0.02296 185 4YY -0.00518 -0.00069 0.00834 0.00478 -0.01415 186 4ZZ -0.00700 0.00601 0.00611 -0.00119 -0.02700 187 4XY 0.00013 -0.00287 -0.00520 -0.00271 -0.00142 188 4XZ -0.00287 0.00841 -0.00777 0.00385 0.00705 189 4YZ -0.00217 0.00110 -0.00023 0.00053 -0.00259 51 52 53 54 55 V V V V V Eigenvalues -- 0.15450 0.16965 0.17165 0.17519 0.18002 1 1 C 1S -0.01639 0.04659 -0.02174 0.03045 0.01230 2 2S 0.01242 -0.06364 0.03382 -0.05120 0.02410 3 2PX -0.00403 0.02737 0.01574 -0.00050 0.03380 4 2PY 0.03525 -0.05568 0.03183 -0.05931 -0.03639 5 2PZ 0.00916 -0.08515 0.00814 -0.01687 -0.08870 6 3S 0.32960 -0.90779 0.32359 -0.52042 -0.33698 7 3PX -0.03705 0.13770 0.00758 -0.02148 0.08920 8 3PY 0.18547 -0.00734 0.13126 -0.27114 -0.13043 9 3PZ 0.03158 -0.32737 -0.01829 -0.02353 -0.14662 10 4XX 0.00118 0.00186 -0.00200 0.00391 -0.00258 11 4YY 0.00075 -0.00014 0.00345 -0.00456 0.00514 12 4ZZ -0.00531 0.00327 -0.00519 0.00215 0.00789 13 4XY 0.00299 0.00102 -0.00295 0.00875 -0.00001 14 4XZ 0.00500 -0.00126 0.00382 -0.00319 -0.00111 15 4YZ 0.00219 -0.00103 -0.00154 -0.00330 0.00655 16 2 C 1S -0.01637 -0.04670 -0.02157 0.03041 0.01232 17 2S 0.01239 0.06382 0.03359 -0.05114 0.02407 18 2PX -0.00412 -0.02729 0.01582 -0.00053 0.03380 19 2PY -0.03524 -0.05587 -0.03162 0.05928 0.03641 20 2PZ 0.00909 0.08515 0.00781 -0.01677 -0.08872 21 3S 0.32941 0.90945 0.32021 -0.51960 -0.33704 22 3PX -0.03714 -0.13766 0.00802 -0.02162 0.08922 23 3PY -0.18540 -0.00816 -0.13125 0.27113 0.13061 24 3PZ 0.03134 0.32729 -0.01945 -0.02320 -0.14682 25 4XX 0.00118 -0.00187 -0.00199 0.00391 -0.00258 26 4YY 0.00076 0.00016 0.00345 -0.00457 0.00514 27 4ZZ -0.00531 -0.00329 -0.00518 0.00215 0.00789 28 4XY -0.00299 0.00104 0.00294 -0.00875 0.00001 29 4XZ 0.00500 0.00127 0.00382 -0.00319 -0.00112 30 4YZ -0.00219 -0.00103 0.00154 0.00329 -0.00655 31 3 C 1S 0.03875 -0.02851 0.04026 -0.07655 -0.01481 32 2S -0.06677 0.02452 -0.04747 0.08628 0.03584 33 2PX 0.03508 -0.03423 -0.03619 0.11275 0.00574 34 2PY 0.03050 -0.14303 0.00880 -0.06739 -0.00105 35 2PZ 0.03288 -0.05718 0.03577 -0.03705 -0.02028 36 3S -0.55903 0.60828 -0.70404 1.35239 0.17935 37 3PX 0.14161 -0.00704 -0.14236 0.28867 0.01988 38 3PY 0.20844 -0.38607 -0.01246 -0.23102 -0.04179 39 3PZ 0.02804 -0.27367 0.09516 -0.10221 -0.03399 40 4XX 0.00245 -0.00113 0.00290 -0.00415 -0.01038 41 4YY -0.00340 -0.00826 -0.00321 -0.00281 0.00551 42 4ZZ 0.00725 0.00253 0.00818 -0.00836 0.00292 43 4XY -0.00532 -0.00536 -0.00066 -0.00396 -0.00651 44 4XZ -0.00003 -0.00374 -0.00168 0.00430 -0.00254 45 4YZ -0.00441 0.00872 -0.00161 0.00135 0.00440 46 4 C 1S -0.01073 0.05975 -0.03696 0.05101 -0.02084 47 2S 0.02905 -0.06959 0.04112 -0.04431 0.02056 48 2PX -0.16779 -0.00212 -0.04059 -0.02766 0.05109 49 2PY 0.01198 -0.10941 -0.04018 0.07649 -0.03202 50 2PZ -0.10787 0.02442 -0.01905 -0.08714 -0.11753 51 3S 0.06438 -0.95581 0.64579 -0.93482 0.43606 52 3PX -0.38128 0.03116 -0.19227 0.05668 0.02930 53 3PY -0.08428 -0.26379 -0.22627 0.37241 -0.11573 54 3PZ -0.28502 0.12397 0.02789 -0.31512 -0.33907 55 4XX -0.00287 -0.00092 -0.00004 0.00075 0.00761 56 4YY 0.00658 0.01881 0.00257 -0.00024 -0.00021 57 4ZZ -0.00428 -0.00751 -0.00907 0.01052 -0.01174 58 4XY -0.00818 0.00198 -0.00512 0.00843 0.00145 59 4XZ 0.00306 0.00186 0.00619 -0.00950 -0.00332 60 4YZ -0.00235 -0.00190 0.00158 -0.01453 -0.00900 61 5 C 1S -0.01073 -0.05993 -0.03674 0.05097 -0.02085 62 2S 0.02906 0.06978 0.04086 -0.04426 0.02058 63 2PX -0.16776 0.00188 -0.04060 -0.02767 0.05112 64 2PY -0.01194 -0.10921 0.04058 -0.07650 0.03205 65 2PZ -0.10792 -0.02455 -0.01897 -0.08719 -0.11754 66 3S 0.06428 0.95896 0.64222 -0.93418 0.43606 67 3PX -0.38109 -0.03217 -0.19221 0.05664 0.02943 68 3PY 0.08431 -0.26258 0.22719 -0.37235 0.11584 69 3PZ -0.28522 -0.12400 0.02827 -0.31533 -0.33924 70 4XX -0.00287 0.00092 -0.00005 0.00075 0.00761 71 4YY 0.00658 -0.01880 0.00264 -0.00026 -0.00022 72 4ZZ -0.00428 0.00746 -0.00909 0.01053 -0.01174 73 4XY 0.00818 0.00201 0.00511 -0.00842 -0.00145 74 4XZ 0.00306 -0.00183 0.00620 -0.00950 -0.00332 75 4YZ 0.00235 -0.00192 -0.00157 0.01452 0.00900 76 6 C 1S 0.03873 0.02873 0.04015 -0.07652 -0.01480 77 2S -0.06677 -0.02480 -0.04738 0.08625 0.03580 78 2PX 0.03497 0.03408 -0.03634 0.11278 0.00573 79 2PY -0.03045 -0.14312 -0.00827 0.06732 0.00103 80 2PZ 0.03281 0.05736 0.03554 -0.03696 -0.02029 81 3S -0.55867 -0.61219 -0.70172 1.35185 0.17939 82 3PX 0.14149 0.00647 -0.14245 0.28866 0.01994 83 3PY -0.20838 -0.38635 0.01392 0.23082 0.04158 84 3PZ 0.02788 0.27410 0.09406 -0.10183 -0.03405 85 4XX 0.00244 0.00114 0.00290 -0.00415 -0.01038 86 4YY -0.00340 0.00825 -0.00324 -0.00281 0.00551 87 4ZZ 0.00726 -0.00249 0.00819 -0.00836 0.00292 88 4XY 0.00531 -0.00536 0.00068 0.00396 0.00650 89 4XZ -0.00004 0.00373 -0.00170 0.00431 -0.00254 90 4YZ 0.00441 0.00873 0.00158 -0.00135 -0.00440 91 7 H 1S -0.01829 0.02210 -0.02951 0.00956 0.03452 92 2S -0.27536 0.76816 -0.23607 0.42946 0.44783 93 8 H 1S -0.01826 -0.02221 -0.02943 0.00956 0.03453 94 2S -0.27509 -0.76936 -0.23331 0.42879 0.44813 95 9 H 1S -0.00681 -0.05583 -0.00725 -0.03202 0.01182 96 2S 0.46494 -0.83165 0.25875 -0.79424 -0.11522 97 10 H 1S 0.02811 0.00548 0.02549 -0.01990 0.02739 98 2S 0.59850 0.20426 -0.04804 0.47483 -0.12238 99 11 H 1S 0.02813 -0.00535 0.02552 -0.01989 0.02740 100 2S 0.59858 -0.20438 -0.04715 0.47480 -0.12228 101 12 H 1S -0.00681 0.05583 -0.00747 -0.03199 0.01182 102 2S 0.46468 0.83347 0.25556 -0.79365 -0.11498 103 13 H 1S -0.02561 0.01220 -0.01917 -0.01215 -0.06976 104 2S -0.58075 -0.31390 -0.39241 0.08046 -0.69668 105 14 H 1S -0.02560 -0.01229 -0.01913 -0.01213 -0.06974 106 2S -0.58075 0.31187 -0.39354 0.08082 -0.69643 107 15 C 1S 0.00449 -0.00003 -0.00743 -0.00637 0.07043 108 2S -0.01557 0.00003 0.00245 -0.00609 -0.10506 109 2PX 0.07315 -0.00019 -0.12385 -0.12104 -0.19813 110 2PY 0.00014 -0.17795 0.00037 -0.00004 0.00003 111 2PZ 0.13032 -0.00069 -0.41303 -0.16624 0.12575 112 3S -0.06052 0.00033 0.09715 0.12877 -0.79442 113 3PX 0.17832 -0.00043 -0.28517 -0.24415 -0.66015 114 3PY 0.00038 -0.51215 0.00107 -0.00010 0.00006 115 3PZ 0.35682 -0.00180 -1.09073 -0.39996 0.46903 116 4XX -0.00248 0.00000 -0.00338 -0.00692 0.01579 117 4YY 0.00944 -0.00001 -0.00479 0.00667 0.00932 118 4ZZ -0.00310 0.00002 0.00819 -0.00362 -0.01766 119 4XY -0.00001 0.01325 -0.00003 0.00000 0.00000 120 4XZ 0.00537 -0.00001 -0.00771 -0.00051 -0.01194 121 4YZ 0.00001 -0.00807 0.00002 0.00000 0.00000 122 16 C 1S -0.02122 0.02746 0.02069 -0.01729 0.04298 123 2S 0.02518 -0.04265 -0.03562 0.03950 -0.05433 124 2PX -0.12071 -0.09875 0.00946 -0.09304 0.01685 125 2PY -0.00865 -0.00990 0.05554 -0.04542 0.10255 126 2PZ 0.16119 0.05962 0.03279 0.09174 0.04321 127 3S 0.21104 -0.33603 -0.28766 0.16513 -0.81920 128 3PX -0.35920 -0.27952 0.01261 -0.20670 0.05428 129 3PY -0.10529 0.11315 0.09432 -0.06267 0.41615 130 3PZ 0.38984 0.26587 0.08877 0.18718 0.11547 131 4XX -0.00626 0.00132 0.00263 -0.00337 0.00193 132 4YY 0.00762 0.01123 0.00104 0.00395 -0.00580 133 4ZZ -0.00236 0.00078 0.00288 0.00047 0.00629 134 4XY -0.00772 0.00446 -0.00419 -0.01254 0.00309 135 4XZ 0.01025 0.00106 -0.00211 0.00986 -0.01422 136 4YZ 0.02215 -0.00518 -0.00050 0.01221 0.00690 137 17 C 1S -0.02121 -0.02736 0.02081 -0.01732 0.04302 138 2S 0.02516 0.04248 -0.03580 0.03955 -0.05440 139 2PX -0.12091 0.09882 0.00906 -0.09299 0.01687 140 2PY 0.00870 -0.01018 -0.05550 0.04544 -0.10260 141 2PZ 0.16115 -0.05948 0.03305 0.09168 0.04333 142 3S 0.21091 0.33473 -0.28914 0.16551 -0.81987 143 3PX -0.35958 0.27960 0.01142 -0.20647 0.05414 144 3PY 0.10544 0.11269 -0.09473 0.06279 -0.41621 145 3PZ 0.38982 -0.26549 0.08991 0.18690 0.11594 146 4XX -0.00626 -0.00130 0.00264 -0.00337 0.00194 147 4YY 0.00762 -0.01122 0.00109 0.00394 -0.00580 148 4ZZ -0.00235 -0.00077 0.00288 0.00047 0.00629 149 4XY 0.00771 0.00447 0.00417 0.01255 -0.00309 150 4XZ 0.01025 -0.00108 -0.00210 0.00986 -0.01423 151 4YZ -0.02215 -0.00518 0.00052 -0.01221 -0.00690 152 18 H 1S -0.04093 0.00011 0.06374 -0.01898 -0.02196 153 2S -0.43845 0.00216 1.33686 0.40916 -0.24646 154 19 H 1S 0.04303 0.00065 0.02143 0.03365 0.07033 155 2S 0.40016 0.48790 0.35777 0.12610 0.82417 156 20 H 1S 0.04301 -0.00057 0.02143 0.03364 0.07035 157 2S 0.40015 -0.48631 0.35980 0.12560 0.82493 158 21 H 1S -0.00238 -0.00008 -0.04742 -0.03546 0.00266 159 2S 0.48078 -0.00214 -1.27504 -0.69394 0.15228 160 22 O 1S 0.04131 -0.02957 0.00055 0.02129 -0.06013 161 2S -0.06298 0.02369 -0.00531 -0.03271 0.07899 162 2PX -0.14664 -0.09033 0.05104 -0.07100 -0.00154 163 2PY 0.05486 -0.04945 0.02096 0.03351 -0.15628 164 2PZ 0.06714 0.00662 0.04639 0.10622 -0.04972 165 3S -0.52642 0.45492 -0.01390 -0.27159 0.82227 166 3PX -0.28351 -0.11347 0.10772 -0.12210 0.00578 167 3PY 0.13710 -0.13194 0.05303 0.05454 -0.33425 168 3PZ 0.11172 0.02684 0.11778 0.18283 -0.11784 169 4XX 0.01231 -0.01951 -0.00114 0.01187 -0.02083 170 4YY 0.00955 -0.01028 0.00078 0.00215 -0.01446 171 4ZZ 0.01411 -0.01686 -0.00632 0.00637 -0.02861 172 4XY -0.00209 0.00139 0.00254 -0.00071 -0.01101 173 4XZ 0.00268 0.00322 0.00602 -0.00123 -0.00632 174 4YZ -0.00644 0.00314 0.00906 0.00287 0.00411 175 23 O 1S 0.04126 0.02958 0.00043 0.02131 -0.06013 176 2S -0.06293 -0.02371 -0.00521 -0.03272 0.07897 177 2PX -0.14678 0.09055 0.05067 -0.07096 -0.00157 178 2PY -0.05479 -0.04955 -0.02076 -0.03352 0.15628 179 2PZ 0.06712 -0.00653 0.04643 0.10620 -0.04969 180 3S -0.52574 -0.45498 -0.01198 -0.27182 0.82236 181 3PX -0.28370 0.11391 0.10725 -0.12207 0.00578 182 3PY -0.13691 -0.13221 -0.05248 -0.05460 0.33427 183 3PZ 0.11169 -0.02653 0.11788 0.18281 -0.11780 184 4XX 0.01228 0.01950 -0.00122 0.01188 -0.02083 185 4YY 0.00954 0.01028 0.00073 0.00216 -0.01447 186 4ZZ 0.01408 0.01684 -0.00639 0.00638 -0.02861 187 4XY 0.00208 0.00138 -0.00254 0.00071 0.01101 188 4XZ 0.00268 -0.00319 0.00603 -0.00123 -0.00632 189 4YZ 0.00644 0.00311 -0.00907 -0.00287 -0.00411 56 57 58 59 60 V V V V V Eigenvalues -- 0.19723 0.20300 0.21253 0.24290 0.24318 1 1 C 1S -0.01358 -0.08143 0.00857 0.01371 -0.00856 2 2S 0.01511 0.15593 -0.01276 -0.02858 0.00933 3 2PX -0.01891 -0.06567 0.04565 0.03784 0.11790 4 2PY -0.02537 0.03853 -0.02353 -0.09987 -0.06396 5 2PZ -0.03706 0.07641 -0.03239 -0.08838 -0.09272 6 3S 0.07338 0.80287 -0.24642 -0.49857 0.28403 7 3PX -0.09671 -0.45282 0.04800 0.26606 0.34110 8 3PY -0.04510 0.40549 -0.14595 -0.39949 -0.32401 9 3PZ -0.02030 0.68199 -0.06236 -0.40027 -0.48771 10 4XX -0.00275 0.00136 0.00256 0.00214 -0.00234 11 4YY -0.00810 -0.01527 -0.00032 0.00946 -0.00657 12 4ZZ 0.00073 -0.00357 -0.00317 -0.01528 0.00867 13 4XY -0.00094 -0.00451 0.00132 -0.00578 0.00484 14 4XZ 0.00206 -0.00025 0.00112 0.00850 0.00110 15 4YZ 0.00087 0.00605 -0.00087 -0.00937 -0.00372 16 2 C 1S 0.01358 0.08144 0.00851 0.01334 0.00909 17 2S -0.01512 -0.15594 -0.01265 -0.02818 -0.01038 18 2PX 0.01892 0.06570 0.04560 0.04218 -0.11634 19 2PY -0.02535 0.03855 0.02354 0.10234 -0.06015 20 2PZ 0.03700 -0.07641 -0.03232 -0.09162 0.08939 21 3S -0.07345 -0.80303 -0.24571 -0.48683 -0.30310 22 3PX 0.09686 0.45273 0.04761 0.27822 -0.33082 23 3PY -0.04502 0.40572 0.14576 0.41196 -0.30867 24 3PZ 0.02012 -0.68192 -0.06186 -0.41743 0.47257 25 4XX 0.00275 -0.00136 0.00256 0.00206 0.00241 26 4YY 0.00810 0.01527 -0.00034 0.00918 0.00692 27 4ZZ -0.00074 0.00357 -0.00317 -0.01493 -0.00923 28 4XY -0.00094 -0.00452 -0.00132 0.00560 0.00505 29 4XZ -0.00206 0.00025 0.00112 0.00853 -0.00077 30 4YZ 0.00087 0.00605 0.00086 0.00950 -0.00335 31 3 C 1S -0.00057 -0.05803 -0.01861 0.03455 0.01190 32 2S 0.01448 0.11048 0.02456 -0.04113 -0.03834 33 2PX 0.00343 -0.02136 0.01889 -0.15821 0.02636 34 2PY -0.07825 -0.07859 -0.04649 -0.20879 -0.05853 35 2PZ 0.04759 0.00388 -0.00184 0.12813 0.03858 36 3S -0.01056 0.53236 0.30019 -0.60589 0.07348 37 3PX -0.26929 -0.18456 -0.08918 -0.65809 0.02305 38 3PY -0.34021 -0.71463 -0.20142 -1.01861 -0.15916 39 3PZ 0.01914 0.06263 0.07270 0.58694 0.44914 40 4XX 0.00408 -0.00398 -0.00436 0.00475 -0.00311 41 4YY -0.00064 0.00246 -0.00223 0.00067 0.00229 42 4ZZ -0.00293 -0.01010 0.00200 -0.00091 0.00223 43 4XY 0.00897 0.00172 -0.00236 0.00638 0.00676 44 4XZ 0.00161 0.00982 0.00093 0.00057 0.00080 45 4YZ -0.00412 -0.00893 0.00325 -0.00315 -0.02069 46 4 C 1S -0.09119 0.02792 -0.00939 -0.04345 -0.05559 47 2S 0.06291 -0.07105 0.00256 0.02708 0.06349 48 2PX 0.17533 -0.00053 0.02548 -0.09585 -0.20339 49 2PY 0.03144 0.07778 -0.01900 -0.04210 0.25334 50 2PZ 0.05793 0.00877 -0.05150 0.06897 -0.02246 51 3S 1.81765 -0.05421 0.24800 0.96804 0.92307 52 3PX 0.49512 -0.16660 -0.04076 -0.62792 -0.82317 53 3PY 0.46499 0.46357 -0.02943 -0.25412 1.08246 54 3PZ 0.37416 0.19099 -0.10841 0.64610 -0.05104 55 4XX -0.00349 0.00390 0.00459 -0.01006 0.00581 56 4YY -0.01318 0.00021 -0.00162 0.00211 -0.02270 57 4ZZ -0.00485 0.00575 -0.00570 -0.00030 0.00879 58 4XY -0.00358 0.00078 0.00327 -0.00852 0.00632 59 4XZ 0.00232 -0.00509 0.00018 0.02486 0.00698 60 4YZ -0.00325 -0.00259 -0.00856 0.01167 -0.00198 61 5 C 1S 0.09118 -0.02793 -0.00937 -0.04555 0.05390 62 2S -0.06291 0.07105 0.00252 0.02948 -0.06240 63 2PX -0.17532 0.00055 0.02542 -0.10365 0.19964 64 2PY 0.03148 0.07779 0.01902 0.03289 0.25475 65 2PZ -0.05800 -0.00878 -0.05157 0.06773 0.02517 66 3S -1.81728 0.05436 0.24797 1.00301 -0.88565 67 3PX -0.49516 0.16666 -0.04113 -0.65984 0.79896 68 3PY 0.46527 0.46365 0.02935 0.21426 1.09134 69 3PZ -0.37405 -0.19090 -0.10863 0.64244 0.07575 70 4XX 0.00349 -0.00390 0.00459 -0.00986 -0.00618 71 4YY 0.01319 -0.00021 -0.00162 0.00128 0.02276 72 4ZZ 0.00484 -0.00575 -0.00570 0.00002 -0.00881 73 4XY -0.00358 0.00078 -0.00328 0.00826 0.00665 74 4XZ -0.00232 0.00509 0.00018 0.02511 -0.00604 75 4YZ -0.00325 -0.00258 0.00856 -0.01160 -0.00241 76 6 C 1S 0.00059 0.05801 -0.01865 0.03502 -0.01061 77 2S -0.01449 -0.11047 0.02461 -0.04259 0.03678 78 2PX -0.00347 0.02139 0.01887 -0.15715 -0.03233 79 2PY -0.07824 -0.07858 0.04658 0.21087 -0.05064 80 2PZ -0.04760 -0.00389 -0.00181 0.12962 -0.03367 81 3S 0.01015 -0.53213 0.30059 -0.60406 -0.09578 82 3PX 0.26913 0.18460 -0.08932 -0.65700 -0.04795 83 3PY -0.34002 -0.71457 0.20193 1.02402 -0.12082 84 3PZ -0.01903 -0.06260 0.07282 0.60362 -0.42645 85 4XX -0.00408 0.00398 -0.00437 0.00464 0.00328 86 4YY 0.00064 -0.00246 -0.00224 0.00073 -0.00225 87 4ZZ 0.00293 0.01009 0.00200 -0.00079 -0.00227 88 4XY 0.00897 0.00172 0.00236 -0.00661 0.00652 89 4XZ -0.00161 -0.00982 0.00094 0.00059 -0.00078 90 4YZ -0.00412 -0.00893 -0.00325 0.00393 -0.02055 91 7 H 1S 0.00209 -0.04003 -0.00957 -0.03934 0.01363 92 2S 0.01984 -1.34337 0.25811 0.76018 0.68784 93 8 H 1S -0.00209 0.04001 -0.00958 -0.03876 -0.01512 94 2S -0.01958 1.34343 0.25715 0.78472 -0.65877 95 9 H 1S 0.00845 -0.03283 -0.01907 -0.00908 0.02669 96 2S -0.36721 -1.00402 -0.35710 -0.93199 -0.08279 97 10 H 1S -0.00807 0.01988 0.01885 0.04064 0.05000 98 2S -1.16679 0.37633 -0.02355 0.11817 0.96650 99 11 H 1S 0.00809 -0.01986 0.01888 0.04247 -0.04842 100 2S 1.16684 -0.37632 -0.02293 0.15505 -0.96141 101 12 H 1S -0.00845 0.03281 -0.01913 -0.00819 -0.02700 102 2S 0.36720 1.00389 -0.35789 -0.93448 0.04761 103 13 H 1S -0.00074 -0.02881 -0.03632 0.07103 -0.02457 104 2S 0.04330 -0.42290 -0.30454 0.11205 0.15332 105 14 H 1S 0.00074 0.02878 -0.03632 0.07015 0.02724 106 2S -0.04345 0.42268 -0.30427 0.12020 -0.14921 107 15 C 1S 0.00000 -0.00004 -0.11821 0.00801 0.00015 108 2S -0.00001 0.00007 0.18986 -0.02424 -0.00045 109 2PX -0.00001 0.00011 0.23633 -0.03428 -0.00065 110 2PY -0.02592 -0.03024 0.00003 0.00113 -0.05934 111 2PZ 0.00002 -0.00003 0.00897 0.04427 0.00084 112 3S -0.00005 0.00057 1.61159 -0.09514 -0.00174 113 3PX -0.00005 0.00037 0.92992 -0.05231 -0.00100 114 3PY 0.01412 -0.21547 0.00018 0.00374 -0.20288 115 3PZ 0.00005 -0.00014 -0.10490 0.11774 0.00225 116 4XX 0.00000 0.00000 -0.00115 -0.00293 -0.00005 117 4YY 0.00000 -0.00001 -0.02811 0.00802 0.00015 118 4ZZ 0.00000 0.00001 0.02832 -0.00730 -0.00014 119 4XY -0.00037 0.00227 0.00000 -0.00010 0.00526 120 4XZ 0.00000 0.00000 0.01326 -0.00178 -0.00003 121 4YZ 0.00531 -0.00119 0.00000 -0.00001 0.00037 122 16 C 1S 0.05192 0.00386 0.04852 -0.01512 0.01180 123 2S -0.07147 -0.03033 -0.09892 0.03213 -0.03489 124 2PX 0.05304 -0.04203 0.06706 -0.04215 0.02879 125 2PY 0.01400 0.02039 0.14938 -0.03649 0.03037 126 2PZ 0.14405 -0.00062 0.03273 0.03286 0.03774 127 3S -0.84155 0.21154 -0.67194 0.15866 -0.05237 128 3PX -0.08788 -0.06388 0.07681 0.00309 0.09249 129 3PY 0.06130 0.31899 0.25484 -0.04565 0.19770 130 3PZ 0.42809 0.03401 0.02907 0.02566 0.11278 131 4XX 0.00322 0.00275 0.00242 -0.00306 0.00187 132 4YY 0.01197 0.00214 0.00277 0.00136 -0.00169 133 4ZZ 0.00083 -0.00234 0.00044 -0.00116 -0.00064 134 4XY -0.00185 0.00137 0.01313 -0.00721 0.00059 135 4XZ -0.00346 -0.00008 -0.00095 0.00158 -0.00569 136 4YZ -0.00719 -0.00171 -0.00855 0.00377 -0.00251 137 17 C 1S -0.05190 -0.00384 0.04856 -0.01458 -0.01234 138 2S 0.07144 0.03026 -0.09898 0.03065 0.03601 139 2PX -0.05303 0.04205 0.06703 -0.04090 -0.03037 140 2PY 0.01395 0.02030 -0.14940 0.03533 0.03168 141 2PZ -0.14408 0.00067 0.03285 0.03449 -0.03642 142 3S 0.84132 -0.21186 -0.67227 0.15510 0.05786 143 3PX 0.08795 0.06387 0.07661 0.00640 -0.09241 144 3PY 0.06118 0.31889 -0.25516 0.03841 0.19910 145 3PZ -0.42811 -0.03396 0.02951 0.03077 -0.11164 146 4XX -0.00322 -0.00274 0.00243 -0.00298 -0.00199 147 4YY -0.01198 -0.00214 0.00278 0.00131 0.00174 148 4ZZ -0.00083 0.00234 0.00043 -0.00118 0.00060 149 4XY -0.00185 0.00137 -0.01313 0.00718 0.00086 150 4XZ 0.00345 0.00008 -0.00096 0.00135 0.00574 151 4YZ -0.00719 -0.00171 0.00856 -0.00366 -0.00266 152 18 H 1S 0.00000 0.00003 0.04829 -0.02839 -0.00054 153 2S -0.00004 -0.00004 -0.49738 -0.11685 -0.00226 154 19 H 1S 0.02920 0.00180 -0.02294 0.00229 0.01261 155 2S 0.86415 0.15956 0.59967 -0.09084 0.27029 156 20 H 1S -0.02920 -0.00183 -0.02293 0.00284 -0.01250 157 2S -0.86398 -0.15920 0.60044 -0.07920 -0.27298 158 21 H 1S 0.00000 0.00001 0.04472 -0.00891 -0.00017 159 2S 0.00003 -0.00003 0.01768 0.08202 0.00154 160 22 O 1S 0.00301 -0.00576 0.03326 0.00518 -0.00170 161 2S -0.00956 0.00167 -0.03139 -0.02438 -0.00532 162 2PX -0.00777 -0.03859 0.16268 -0.06577 -0.05344 163 2PY 0.02378 -0.01741 0.21566 -0.02109 -0.01344 164 2PZ 0.04720 0.01208 -0.13278 0.00976 0.03883 165 3S -0.00453 0.11719 -0.53543 -0.00120 0.04992 166 3PX 0.00152 -0.06955 0.31833 -0.08429 -0.08323 167 3PY 0.00397 -0.06771 0.48010 -0.03323 -0.04682 168 3PZ 0.07385 0.01835 -0.23584 0.02412 0.07604 169 4XX -0.00325 -0.00254 0.00767 0.00213 -0.00448 170 4YY -0.00283 0.00025 0.01362 -0.00672 -0.00195 171 4ZZ 0.00685 -0.00602 0.01909 -0.00283 -0.00117 172 4XY -0.00372 0.00213 0.00368 -0.00089 0.00088 173 4XZ -0.00372 0.00093 0.01160 -0.00224 -0.00080 174 4YZ 0.00212 -0.00105 -0.00748 0.00186 -0.00032 175 23 O 1S -0.00303 0.00580 0.03324 0.00512 0.00190 176 2S 0.00958 -0.00172 -0.03139 -0.02460 0.00440 177 2PX 0.00779 0.03869 0.16261 -0.06774 0.05094 178 2PY 0.02381 -0.01760 -0.21565 0.02152 -0.01265 179 2PZ -0.04723 -0.01214 -0.13274 0.01131 -0.03843 180 3S 0.00474 -0.11776 -0.53508 0.00076 -0.04990 181 3PX -0.00147 0.06975 0.31823 -0.08725 0.08003 182 3PY 0.00403 -0.06814 -0.48000 0.03493 -0.04558 183 3PZ -0.07391 -0.01844 -0.23576 0.02704 -0.07510 184 4XX 0.00324 0.00254 0.00766 0.00195 0.00456 185 4YY 0.00282 -0.00024 0.01361 -0.00680 0.00169 186 4ZZ -0.00686 0.00604 0.01908 -0.00286 0.00106 187 4XY -0.00372 0.00212 -0.00368 0.00087 0.00092 188 4XZ 0.00372 -0.00092 0.01160 -0.00228 0.00072 189 4YZ 0.00211 -0.00104 0.00748 -0.00185 -0.00039 61 62 63 64 65 V V V V V Eigenvalues -- 0.24789 0.30577 0.31743 0.32866 0.37585 1 1 C 1S 0.01994 -0.04521 -0.06140 0.01584 0.01481 2 2S -0.01984 0.05053 0.04011 -0.03191 -0.00785 3 2PX 0.03742 -0.06464 0.03426 -0.03048 0.01093 4 2PY 0.06454 -0.19069 0.04318 0.01172 -0.02406 5 2PZ -0.10274 -0.02050 -0.14398 0.04153 0.04374 6 3S -0.47130 1.31522 2.01091 -0.39237 -0.65587 7 3PX 0.21302 -0.24030 0.29180 -0.08924 -0.06455 8 3PY 0.25121 -1.30133 0.74395 0.15853 0.23474 9 3PZ -0.44783 0.07403 -1.18447 0.20544 0.43581 10 4XX -0.00196 0.00435 0.00310 0.00270 0.00744 11 4YY 0.01176 -0.02229 0.00823 0.00181 -0.00672 12 4ZZ -0.00579 0.01554 -0.02129 -0.00651 -0.00175 13 4XY 0.00185 0.00179 -0.01164 -0.00156 0.00107 14 4XZ 0.00624 -0.01613 -0.00158 -0.00121 0.01037 15 4YZ -0.00580 0.00177 0.03135 -0.00043 0.00212 16 2 C 1S -0.01997 0.04513 -0.06145 -0.01578 -0.01482 17 2S 0.01988 -0.05047 0.04018 0.03188 0.00785 18 2PX -0.03751 0.06472 0.03417 0.03041 -0.01094 19 2PY 0.06433 -0.19073 -0.04290 0.01176 -0.02403 20 2PZ 0.10294 0.02030 -0.14399 -0.04142 -0.04373 21 3S 0.47231 -1.31301 2.01219 0.39041 0.65627 22 3PX -0.21354 0.24085 0.29152 0.08893 0.06455 23 3PY 0.25029 -1.30209 -0.74212 0.15933 0.23459 24 3PZ 0.44868 -0.07547 -1.18410 -0.20429 -0.43603 25 4XX 0.00195 -0.00435 0.00310 -0.00270 -0.00744 26 4YY -0.01178 0.02230 0.00821 -0.00182 0.00673 27 4ZZ 0.00582 -0.01557 -0.02128 0.00653 0.00174 28 4XY 0.00184 0.00179 0.01163 -0.00158 0.00108 29 4XZ -0.00625 0.01613 -0.00159 0.00120 -0.01036 30 4YZ -0.00582 0.00174 -0.03135 -0.00040 0.00211 31 3 C 1S -0.02261 0.05274 0.05185 0.01299 0.00627 32 2S 0.02687 -0.06036 -0.04466 0.01098 0.06159 33 2PX 0.01674 -0.16493 0.06297 -0.05351 0.00467 34 2PY 0.02372 -0.03935 -0.12534 0.02932 0.00237 35 2PZ -0.05217 0.02385 -0.22905 -0.01002 0.01480 36 3S 0.62035 -1.30369 -1.51866 -0.39047 -0.48320 37 3PX -0.00371 -0.63296 0.41314 -0.01016 0.00152 38 3PY 0.09939 -0.09491 -0.87531 -0.10768 -0.31439 39 3PZ -0.12190 0.28266 -1.42306 -0.09535 -0.19180 40 4XX 0.00045 0.00790 -0.00036 -0.01061 -0.00651 41 4YY 0.01373 -0.01972 -0.00193 0.00875 0.00471 42 4ZZ -0.01529 0.01836 0.00955 0.00543 0.00785 43 4XY 0.01026 0.00893 -0.00474 -0.01042 0.01102 44 4XZ 0.00452 -0.01094 0.00360 -0.00041 -0.00052 45 4YZ -0.00072 -0.01669 0.01763 0.00294 0.00668 46 4 C 1S 0.01095 -0.01792 0.01192 -0.00336 0.00384 47 2S -0.00009 0.02395 -0.00977 -0.00577 -0.01644 48 2PX 0.12724 -0.09749 0.00806 0.07062 0.00512 49 2PY 0.19883 -0.14029 0.07233 -0.04720 0.02481 50 2PZ 0.18131 0.24947 -0.03195 -0.02269 0.02769 51 3S -0.25337 0.26978 -0.49716 0.19227 0.07188 52 3PX 0.65388 -0.41282 0.11306 0.05734 0.02040 53 3PY 0.71041 -0.52212 0.29510 -0.22139 0.12659 54 3PZ 0.61538 1.00779 0.12858 -0.02517 0.17231 55 4XX 0.00762 0.00338 -0.00197 0.01236 0.00457 56 4YY -0.01258 0.00851 0.01260 0.00219 -0.00102 57 4ZZ 0.01055 -0.01303 -0.01020 -0.01118 0.00075 58 4XY -0.00377 0.00260 0.02351 -0.00267 0.00150 59 4XZ -0.00332 0.01072 0.00382 0.00301 -0.00017 60 4YZ -0.00447 -0.00441 -0.00493 0.00143 0.00077 61 5 C 1S -0.01086 0.01794 0.01191 0.00335 -0.00384 62 2S 0.00002 -0.02396 -0.00977 0.00581 0.01644 63 2PX -0.12696 0.09753 0.00799 -0.07069 -0.00512 64 2PY 0.19885 -0.14032 -0.07212 -0.04720 0.02481 65 2PZ -0.18138 -0.24952 -0.03165 0.02265 -0.02768 66 3S 0.25150 -0.27055 -0.49710 -0.19187 -0.07205 67 3PX -0.65245 0.41313 0.11285 -0.05751 -0.02033 68 3PY 0.71023 -0.52225 -0.29446 -0.22110 0.12656 69 3PZ -0.61635 -1.00772 0.12992 0.02494 -0.17226 70 4XX -0.00761 -0.00337 -0.00197 -0.01236 -0.00458 71 4YY 0.01257 -0.00849 0.01262 -0.00219 0.00102 72 4ZZ -0.01054 0.01301 -0.01022 0.01119 -0.00075 73 4XY -0.00379 0.00256 -0.02351 -0.00266 0.00149 74 4XZ 0.00328 -0.01072 0.00383 -0.00302 0.00017 75 4YZ -0.00444 -0.00441 0.00493 0.00141 0.00077 76 6 C 1S 0.02257 -0.05268 0.05191 -0.01304 -0.00626 77 2S -0.02682 0.06031 -0.04470 -0.01091 -0.06161 78 2PX -0.01649 0.16506 0.06284 0.05344 -0.00466 79 2PY 0.02323 -0.03920 0.12543 0.02922 0.00237 80 2PZ 0.05190 -0.02407 -0.22902 0.01029 -0.01487 81 3S -0.61970 1.30195 -1.52037 0.39196 0.48286 82 3PX 0.00482 0.63359 0.41241 0.00985 -0.00136 83 3PY 0.09718 -0.09389 0.87573 -0.10851 -0.31429 84 3PZ 0.12084 -0.28413 -1.42302 0.09669 0.19153 85 4XX -0.00045 -0.00791 -0.00034 0.01061 0.00651 86 4YY -0.01374 0.01972 -0.00196 -0.00875 -0.00471 87 4ZZ 0.01529 -0.01834 0.00957 -0.00543 -0.00785 88 4XY 0.01028 0.00893 0.00472 -0.01042 0.01102 89 4XZ -0.00452 0.01095 0.00359 0.00041 0.00053 90 4YZ -0.00073 -0.01670 -0.01762 0.00295 0.00668 91 7 H 1S -0.02289 0.06795 0.08765 0.00281 -0.02644 92 2S 0.45908 0.17261 0.19508 -0.12665 -0.18602 93 8 H 1S 0.02297 -0.06787 0.08773 -0.00289 0.02646 94 2S -0.46064 -0.17238 0.19515 0.12651 0.18603 95 9 H 1S 0.06995 -0.07950 -0.02793 0.03991 0.00380 96 2S 0.00869 0.10497 -0.41947 0.12483 -0.15018 97 10 H 1S -0.00580 0.01380 -0.04457 0.02868 0.01231 98 2S -0.47087 -0.15878 0.07171 -0.25756 -0.02313 99 11 H 1S 0.00572 -0.01389 -0.04456 -0.02865 -0.01234 100 2S 0.47054 0.15902 0.07131 0.25762 0.02318 101 12 H 1S -0.06993 0.07946 -0.02808 -0.03988 -0.00381 102 2S -0.00644 -0.10531 -0.41953 -0.12453 0.15021 103 13 H 1S -0.06270 0.00502 -0.03236 0.04679 -0.00194 104 2S -1.30603 -0.62444 0.18567 0.23497 -0.19370 105 14 H 1S 0.06261 -0.00501 -0.03234 -0.04673 0.00194 106 2S 1.30611 0.62472 0.18464 -0.23526 0.19379 107 15 C 1S 0.00001 0.00000 -0.00291 0.00000 0.00000 108 2S -0.00001 -0.00001 -0.00490 0.00002 0.00000 109 2PX 0.00000 -0.00001 0.00338 0.00001 0.00000 110 2PY 0.02137 -0.00191 -0.00002 -0.03258 -0.34540 111 2PZ -0.00002 -0.00001 -0.00928 0.00000 0.00000 112 3S -0.00011 0.00004 0.02548 -0.00011 -0.00003 113 3PX -0.00006 0.00004 0.04982 -0.00008 -0.00001 114 3PY -0.08074 -0.01687 -0.00045 -0.94186 0.13279 115 3PZ -0.00007 -0.00003 -0.02528 0.00007 -0.00004 116 4XX 0.00000 0.00000 -0.00108 0.00000 0.00000 117 4YY 0.00000 0.00000 -0.00498 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00101 0.00000 0.00000 119 4XY 0.00121 -0.00072 0.00001 0.01231 0.02169 120 4XZ 0.00000 0.00000 0.00178 0.00000 0.00000 121 4YZ -0.00467 0.00091 0.00000 0.00450 -0.00611 122 16 C 1S -0.04397 -0.01575 -0.00554 -0.01645 0.10928 123 2S 0.08044 0.02067 0.02749 -0.02447 -0.10567 124 2PX -0.05162 -0.03570 -0.00330 0.14076 0.11453 125 2PY 0.00200 0.01251 0.01347 0.23688 -0.16476 126 2PZ -0.11187 -0.08274 -0.03869 -0.09512 -0.24877 127 3S 0.76723 0.31133 0.13479 1.23595 -2.60517 128 3PX 0.10675 0.13950 0.05322 0.67955 1.08475 129 3PY 0.16408 0.05961 -0.08578 1.77557 -1.84320 130 3PZ -0.44620 -0.23760 -0.00795 -0.36205 -1.04332 131 4XX -0.00363 -0.00040 0.00157 0.00172 -0.01135 132 4YY -0.00764 -0.00532 0.00592 -0.02372 0.02631 133 4ZZ 0.00130 -0.00168 -0.00283 0.00712 -0.00870 134 4XY 0.00037 -0.00089 -0.00608 -0.00492 0.00248 135 4XZ 0.00695 0.00197 -0.00532 -0.01626 -0.01081 136 4YZ 0.00413 0.00114 -0.00177 -0.00045 0.00496 137 17 C 1S 0.04395 0.01572 -0.00553 0.01646 -0.10929 138 2S -0.08044 -0.02061 0.02753 0.02446 0.10567 139 2PX 0.05160 0.03566 -0.00347 -0.14070 -0.11454 140 2PY 0.00209 0.01256 -0.01322 0.23686 -0.16472 141 2PZ 0.11183 0.08272 -0.03873 0.09514 0.24878 142 3S -0.76679 -0.31091 0.13364 -1.23620 2.60535 143 3PX -0.10680 -0.13945 0.05285 -0.67953 -1.08492 144 3PY 0.16429 0.05984 0.08768 1.77550 -1.84308 145 3PZ 0.44608 0.23758 -0.00800 0.36209 1.04335 146 4XX 0.00363 0.00040 0.00157 -0.00173 0.01134 147 4YY 0.00763 0.00533 0.00594 0.02372 -0.02631 148 4ZZ -0.00130 0.00168 -0.00284 -0.00711 0.00870 149 4XY 0.00037 -0.00088 0.00608 -0.00492 0.00248 150 4XZ -0.00694 -0.00197 -0.00530 0.01626 0.01081 151 4YZ 0.00414 0.00114 0.00177 -0.00045 0.00496 152 18 H 1S 0.00001 -0.00001 0.00406 0.00000 0.00000 153 2S 0.00012 0.00002 0.02603 -0.00002 0.00004 154 19 H 1S -0.03620 -0.02345 0.00055 0.04911 0.07988 155 2S -0.69441 -0.35928 -0.21775 0.30160 -1.11720 156 20 H 1S 0.03615 0.02343 0.00047 -0.04908 -0.07988 157 2S 0.69390 0.35877 -0.21864 -0.30124 1.11706 158 21 H 1S -0.00001 0.00001 0.00936 -0.00001 -0.00001 159 2S -0.00004 -0.00002 0.00360 0.00004 -0.00001 160 22 O 1S -0.00148 0.00157 0.00071 0.02051 0.03944 161 2S 0.01866 0.01698 -0.00105 -0.05546 -0.02452 162 2PX 0.00886 0.00540 0.00406 -0.21011 -0.19611 163 2PY -0.03113 0.00191 0.01641 -0.07454 0.00619 164 2PZ -0.03823 -0.00242 -0.01070 0.13827 0.12039 165 3S -0.05968 -0.10221 -0.02475 -0.19561 -0.93444 166 3PX -0.05487 -0.04175 -0.00484 -0.50968 -0.38665 167 3PY -0.02179 -0.00084 -0.00427 -0.20644 0.29357 168 3PZ -0.02745 0.00812 -0.00091 0.33749 0.26324 169 4XX 0.00186 0.00650 -0.00258 -0.00338 0.01617 170 4YY 0.00868 0.00745 0.00171 0.00974 0.00150 171 4ZZ -0.00262 0.00356 0.00178 -0.00278 0.02686 172 4XY 0.00533 -0.00118 -0.00084 0.02203 -0.02847 173 4XZ 0.00537 0.00133 0.00106 -0.00176 0.01163 174 4YZ -0.00365 -0.00513 0.00050 -0.01349 0.00894 175 23 O 1S 0.00148 -0.00156 0.00070 -0.02052 -0.03943 176 2S -0.01865 -0.01699 -0.00098 0.05547 0.02451 177 2PX -0.00885 -0.00542 0.00425 0.21013 0.19609 178 2PY -0.03111 0.00188 -0.01649 -0.07454 0.00619 179 2PZ 0.03830 0.00245 -0.01083 -0.13828 -0.12038 180 3S 0.05965 0.10208 -0.02478 0.19573 0.93435 181 3PX 0.05484 0.04169 -0.00444 0.50966 0.38660 182 3PY -0.02174 -0.00085 0.00403 -0.20642 0.29357 183 3PZ 0.02755 -0.00807 -0.00121 -0.33752 -0.26320 184 4XX -0.00186 -0.00650 -0.00256 0.00338 -0.01617 185 4YY -0.00868 -0.00745 0.00171 -0.00974 -0.00150 186 4ZZ 0.00263 -0.00356 0.00178 0.00277 -0.02686 187 4XY 0.00533 -0.00117 0.00086 0.02203 -0.02847 188 4XZ -0.00538 -0.00134 0.00107 0.00176 -0.01163 189 4YZ -0.00365 -0.00513 -0.00051 -0.01348 0.00894 66 67 68 69 70 V V V V V Eigenvalues -- 0.43552 0.47078 0.48268 0.48732 0.50574 1 1 C 1S -0.09086 -0.00821 -0.03935 -0.01122 -0.00341 2 2S 0.02613 -0.05814 0.01489 -0.16091 -0.30059 3 2PX 0.08713 0.17992 0.01961 0.17620 -0.01676 4 2PY -0.17876 -0.04540 0.21623 0.25556 -0.10609 5 2PZ -0.06275 0.12372 -0.19485 -0.06995 0.17616 6 3S 3.40752 0.14614 1.77291 0.41826 0.32158 7 3PX 0.60522 -0.14833 0.49487 -0.20040 0.03197 8 3PY -2.40429 0.15955 1.52096 -0.30248 0.17420 9 3PZ -1.28368 -0.14639 -2.38719 0.03521 -0.18713 10 4XX 0.00366 0.00116 0.00033 0.00930 0.00716 11 4YY -0.01033 0.00333 0.02144 -0.05328 -0.02523 12 4ZZ 0.00674 -0.02074 -0.01183 0.00063 -0.04693 13 4XY 0.00265 -0.00773 0.00232 0.00505 -0.00580 14 4XZ -0.00371 0.00284 -0.00767 0.00929 0.02641 15 4YZ -0.01068 0.01671 -0.00624 -0.02105 0.00616 16 2 C 1S 0.09086 -0.00823 0.03932 -0.01131 -0.00342 17 2S -0.02620 -0.05811 -0.01527 -0.16084 -0.30059 18 2PX -0.08717 0.17992 -0.01906 0.17625 -0.01684 19 2PY -0.17884 0.04507 0.21574 -0.25597 0.10612 20 2PZ 0.06271 0.12345 0.19488 -0.07041 0.17614 21 3S -3.40740 0.14738 -1.77227 0.42236 0.32188 22 3PX -0.60467 -0.14787 -0.49580 -0.19926 0.03211 23 3PY -2.40443 -0.16237 1.52128 0.29978 -0.17384 24 3PZ 1.28351 -0.14912 2.38743 0.03017 -0.18719 25 4XX -0.00365 0.00115 -0.00031 0.00930 0.00716 26 4YY 0.01031 0.00337 -0.02154 -0.05324 -0.02523 27 4ZZ -0.00674 -0.02075 0.01181 0.00061 -0.04692 28 4XY 0.00265 0.00772 0.00231 -0.00504 0.00581 29 4XZ 0.00371 0.00283 0.00768 0.00926 0.02641 30 4YZ -0.01067 -0.01670 -0.00621 0.02107 -0.00615 31 3 C 1S -0.07625 0.00679 -0.04851 0.01042 -0.00189 32 2S 0.06359 -0.11351 -0.00605 0.03890 -0.02984 33 2PX 0.08872 0.10284 -0.12978 -0.14255 0.01774 34 2PY 0.12642 -0.06459 0.06709 0.04976 0.03007 35 2PZ -0.16753 -0.08951 0.11068 0.09107 -0.30092 36 3S 2.15779 -0.01220 2.35256 -0.28129 -0.19101 37 3PX 0.72247 -0.04321 -0.78398 0.34914 -0.10202 38 3PY 1.79913 0.04473 1.08163 -0.25159 -0.14273 39 3PZ -0.25973 0.15548 2.28336 -0.26918 0.48220 40 4XX -0.00391 -0.01019 0.01326 -0.00329 0.02658 41 4YY -0.00238 0.00729 0.00984 -0.00008 -0.00479 42 4ZZ 0.01307 -0.00745 -0.02338 0.01637 -0.01567 43 4XY -0.00538 -0.00749 0.00468 -0.01587 0.01494 44 4XZ -0.00925 0.01511 -0.01105 0.01680 0.00324 45 4YZ -0.01643 -0.01781 -0.01280 0.02506 -0.02606 46 4 C 1S 0.05513 -0.00113 0.01133 0.00268 0.00001 47 2S 0.01998 -0.05976 -0.00346 -0.03138 -0.02590 48 2PX 0.10086 0.13104 -0.11092 0.09601 -0.10955 49 2PY 0.03744 -0.13579 -0.20410 0.18421 -0.18490 50 2PZ -0.04934 0.07607 0.06172 -0.08309 -0.07401 51 3S -1.77131 0.12250 -0.10740 -0.00953 0.18526 52 3PX 1.19932 -0.12323 -0.31850 -0.10191 0.06912 53 3PY -0.28938 0.11979 -1.16084 -0.16021 0.20102 54 3PZ -1.29979 -0.12824 -0.01349 0.13431 0.09861 55 4XX 0.01213 0.02860 -0.02010 -0.00497 -0.00666 56 4YY -0.00251 -0.02827 0.00832 0.02648 -0.03810 57 4ZZ -0.00422 -0.01174 0.01225 -0.02127 0.04463 58 4XY -0.00208 -0.01469 -0.00867 -0.00408 0.02390 59 4XZ -0.02780 0.00252 -0.00734 0.01479 -0.02428 60 4YZ -0.00111 -0.01623 0.00117 0.00476 0.00336 61 5 C 1S -0.05513 -0.00113 -0.01133 0.00271 0.00002 62 2S -0.01996 -0.05974 0.00331 -0.03142 -0.02589 63 2PX -0.10091 0.13081 0.11129 0.09585 -0.10952 64 2PY 0.03742 0.13591 -0.20412 -0.18373 0.18495 65 2PZ 0.04925 0.07627 -0.06188 -0.08302 -0.07397 66 3S 1.77131 0.12269 0.10769 -0.00983 0.18508 67 3PX -1.19960 -0.12391 0.31809 -0.10248 0.06932 68 3PY -0.28969 -0.11825 -1.16080 0.16255 -0.20115 69 3PZ 1.29945 -0.12784 0.01341 0.13413 0.09835 70 4XX -0.01216 0.02856 0.02015 -0.00502 -0.00666 71 4YY 0.00252 -0.02828 -0.00834 0.02650 -0.03809 72 4ZZ 0.00426 -0.01170 -0.01230 -0.02124 0.04462 73 4XY -0.00208 0.01469 -0.00866 0.00410 -0.02389 74 4XZ 0.02779 0.00253 0.00739 0.01477 -0.02432 75 4YZ -0.00110 0.01623 0.00117 -0.00474 -0.00338 76 6 C 1S 0.07624 0.00675 0.04854 0.01031 -0.00190 77 2S -0.06354 -0.11359 0.00606 0.03890 -0.02976 78 2PX -0.08883 0.10264 0.12971 -0.14281 0.01787 79 2PY 0.12634 0.06461 0.06705 -0.04996 -0.03006 80 2PZ 0.16751 -0.08931 -0.11048 0.09120 -0.30095 81 3S -2.15790 -0.00963 -2.35292 -0.27629 -0.19085 82 3PX -0.72278 -0.04452 0.78451 0.34768 -0.10204 83 3PY 1.79905 -0.04568 1.08235 0.24920 0.14247 84 3PZ 0.25971 0.15860 -2.28332 -0.26441 0.48205 85 4XX 0.00392 -0.01018 -0.01329 -0.00327 0.02659 86 4YY 0.00238 0.00730 -0.00983 -0.00005 -0.00479 87 4ZZ -0.01307 -0.00748 0.02343 0.01632 -0.01566 88 4XY -0.00539 0.00747 0.00471 0.01587 -0.01495 89 4XZ 0.00925 0.01511 0.01111 0.01679 0.00323 90 4YZ -0.01644 0.01783 -0.01282 -0.02503 0.02606 91 7 H 1S -0.04303 -0.00054 -0.03519 -0.10834 -0.10303 92 2S 0.99324 -0.08114 0.48789 -0.03018 -0.04175 93 8 H 1S 0.04302 -0.00055 0.03493 -0.10837 -0.10304 94 2S -0.99326 -0.08082 -0.48808 -0.02896 -0.04163 95 9 H 1S -0.08707 0.05093 0.03841 -0.01641 -0.04425 96 2S 0.73448 0.00393 0.27722 -0.04378 -0.05330 97 10 H 1S -0.04493 0.11390 -0.06249 0.00749 -0.11357 98 2S -0.28597 -0.09342 0.03027 -0.03077 0.04429 99 11 H 1S 0.04496 0.11381 0.06270 0.00736 -0.11361 100 2S 0.28596 -0.09326 -0.03050 -0.03077 0.04426 101 12 H 1S 0.08706 0.05101 -0.03835 -0.01636 -0.04423 102 2S -0.73447 0.00403 -0.27727 -0.04307 -0.05321 103 13 H 1S 0.06893 -0.07651 -0.05936 -0.02483 0.12948 104 2S 0.25753 -0.03263 0.21476 0.05767 -0.04959 105 14 H 1S -0.06896 -0.07668 0.05926 -0.02492 0.12949 106 2S -0.25754 -0.03262 -0.21478 0.05816 -0.04955 107 15 C 1S 0.00000 0.00507 0.00001 0.00297 0.01419 108 2S 0.00002 -0.28767 -0.00045 -0.24097 -0.11622 109 2PX 0.00000 -0.37667 -0.00076 -0.46272 -0.23505 110 2PY -0.07965 0.00015 -0.21608 0.00025 0.00006 111 2PZ -0.00004 0.16368 0.00007 -0.04645 -0.07762 112 3S -0.00008 0.77677 0.00111 0.56237 0.14373 113 3PX -0.00003 0.81087 0.00169 1.06146 0.33963 114 3PY 0.00702 -0.00026 0.25587 -0.00033 -0.00010 115 3PZ 0.00011 -0.35854 -0.00011 0.13594 0.27212 116 4XX 0.00001 -0.02731 -0.00001 0.00530 0.01894 117 4YY 0.00000 0.04092 0.00005 0.01632 0.01109 118 4ZZ 0.00000 -0.00172 -0.00003 -0.02062 -0.01368 119 4XY 0.00517 0.00000 0.01082 -0.00001 0.00000 120 4XZ 0.00000 0.00233 0.00004 0.03194 0.00196 121 4YZ -0.00291 0.00000 0.00304 0.00000 0.00000 122 16 C 1S 0.01375 -0.00814 0.01267 0.00984 0.01873 123 2S -0.03207 -0.19198 -0.08241 0.04579 -0.10561 124 2PX 0.05430 -0.08914 0.13640 -0.15325 0.04662 125 2PY 0.01523 -0.31212 0.03304 0.03241 0.15503 126 2PZ -0.00722 0.19958 -0.03012 -0.18392 -0.25127 127 3S -0.22185 0.04038 0.02821 -0.00070 0.07834 128 3PX -0.07275 0.10072 -0.13390 0.26888 -0.00637 129 3PY -0.00514 0.39998 0.15582 -0.11784 -0.13878 130 3PZ 0.00633 -0.28634 0.04603 0.14185 0.28007 131 4XX -0.00093 0.01307 -0.01042 0.01254 -0.01140 132 4YY -0.00050 -0.06762 -0.00209 0.00047 -0.00392 133 4ZZ 0.00005 0.01000 0.00935 0.00675 0.01966 134 4XY 0.00125 0.00022 0.00382 -0.00751 0.01783 135 4XZ -0.00357 0.03392 -0.00250 -0.01447 -0.01265 136 4YZ -0.00073 0.00280 -0.00339 0.01021 -0.00185 137 17 C 1S -0.01374 -0.00813 -0.01266 0.00985 0.01874 138 2S 0.03214 -0.19202 0.08230 0.04559 -0.10562 139 2PX -0.05426 -0.08908 -0.13682 -0.15297 0.04675 140 2PY 0.01508 0.31218 0.03331 -0.03253 -0.15502 141 2PZ 0.00706 0.19952 0.03001 -0.18398 -0.25123 142 3S 0.22181 0.04013 -0.02820 -0.00023 0.07815 143 3PX 0.07281 0.10072 0.13462 0.26849 -0.00661 144 3PY -0.00498 -0.39985 0.15563 0.11730 0.13889 145 3PZ -0.00620 -0.28647 -0.04615 0.14216 0.28006 146 4XX 0.00092 0.01305 0.01046 0.01253 -0.01139 147 4YY 0.00053 -0.06761 0.00201 0.00045 -0.00392 148 4ZZ -0.00005 0.01000 -0.00933 0.00678 0.01967 149 4XY 0.00125 -0.00023 0.00384 0.00750 -0.01783 150 4XZ 0.00355 0.03393 0.00251 -0.01447 -0.01265 151 4YZ -0.00073 -0.00280 -0.00341 -0.01020 0.00185 152 18 H 1S -0.00002 0.03607 -0.00005 -0.06194 -0.02969 153 2S -0.00003 0.02049 -0.00001 -0.03631 -0.12335 154 19 H 1S 0.02031 -0.12547 0.04236 0.08163 0.11493 155 2S 0.14678 0.00102 0.22657 -0.14852 0.09044 156 20 H 1S -0.02023 -0.12546 -0.04238 0.08170 0.11497 157 2S -0.14679 0.00100 -0.22689 -0.14787 0.09046 158 21 H 1S 0.00002 -0.00256 0.00021 0.19722 0.08026 159 2S 0.00003 0.02734 0.00023 0.20376 0.12785 160 22 O 1S 0.00431 0.01239 0.00557 -0.00026 -0.00861 161 2S -0.03213 -0.00221 -0.01287 0.08491 0.06226 162 2PX -0.06333 -0.10439 -0.05513 -0.05974 -0.02802 163 2PY -0.01036 -0.06613 -0.01707 -0.04704 -0.10928 164 2PZ 0.00573 0.02803 0.03811 -0.08030 -0.14353 165 3S 0.00766 -0.31738 -0.07977 -0.41182 -0.20968 166 3PX -0.03932 0.07203 -0.01406 -0.03377 -0.02316 167 3PY -0.00051 0.28062 0.00153 0.14220 0.05493 168 3PZ 0.02359 0.03023 0.01570 -0.09144 -0.03179 169 4XX -0.00494 0.03484 -0.00563 0.01421 -0.00662 170 4YY -0.01061 -0.06146 -0.00721 -0.01549 -0.00578 171 4ZZ -0.00236 0.03795 0.01312 0.04759 0.01191 172 4XY -0.00460 -0.02821 -0.02224 -0.02599 -0.00350 173 4XZ 0.00106 0.00410 -0.00736 0.01173 0.03732 174 4YZ 0.00453 0.01167 0.01165 0.00594 -0.00326 175 23 O 1S -0.00432 0.01240 -0.00556 -0.00025 -0.00861 176 2S 0.03217 -0.00218 0.01306 0.08487 0.06226 177 2PX 0.06335 -0.10439 0.05487 -0.05987 -0.02805 178 2PY -0.01036 0.06616 -0.01686 0.04709 0.10928 179 2PZ -0.00579 0.02804 -0.03824 -0.08024 -0.14350 180 3S -0.00759 -0.31765 0.07849 -0.41186 -0.20970 181 3PX 0.03930 0.07203 0.01410 -0.03373 -0.02314 182 3PY -0.00042 -0.28068 0.00088 -0.14217 -0.05495 183 3PZ -0.02365 0.03024 -0.01586 -0.09142 -0.03182 184 4XX 0.00493 0.03484 0.00571 0.01419 -0.00662 185 4YY 0.01063 -0.06146 0.00710 -0.01552 -0.00578 186 4ZZ 0.00235 0.03797 -0.01297 0.04762 0.01192 187 4XY -0.00460 0.02824 -0.02215 0.02604 0.00352 188 4XZ -0.00106 0.00410 0.00739 0.01171 0.03731 189 4YZ 0.00453 -0.01168 0.01162 -0.00596 0.00326 71 72 73 74 75 V V V V V Eigenvalues -- 0.53041 0.53411 0.54683 0.57017 0.57365 1 1 C 1S -0.00563 0.00199 0.00158 -0.01620 -0.03644 2 2S 0.24056 0.12017 -0.02482 0.08089 -0.12759 3 2PX 0.24246 0.12658 0.08504 0.17285 -0.16669 4 2PY -0.09164 -0.12644 -0.01586 0.25002 -0.29947 5 2PZ -0.05651 0.02622 0.08682 -0.04473 0.04128 6 3S -0.30132 -0.10667 -0.15463 -0.03281 0.75090 7 3PX -0.16702 -0.13476 -0.20825 -0.08671 0.26211 8 3PY 0.12946 0.17908 -0.16466 -0.26604 0.29155 9 3PZ 0.14552 -0.02269 0.23857 -0.02369 -0.61138 10 4XX -0.00140 -0.00624 -0.00006 0.00769 0.02762 11 4YY 0.04615 0.03428 -0.00230 -0.01854 -0.06989 12 4ZZ -0.01635 0.00040 -0.00636 0.00425 -0.01067 13 4XY -0.00380 -0.00183 0.00230 -0.02933 -0.00349 14 4XZ 0.00867 0.01229 -0.00539 -0.01516 0.02865 15 4YZ -0.03571 -0.00747 0.00001 0.03008 0.00750 16 2 C 1S -0.00563 0.00198 -0.00158 -0.01609 0.03648 17 2S 0.24057 0.12022 0.02493 0.08115 0.12725 18 2PX 0.24251 0.12667 -0.08488 0.17297 0.16636 19 2PY 0.09165 0.12644 -0.01582 -0.25063 -0.29884 20 2PZ -0.05650 0.02621 -0.08681 -0.04492 -0.04114 21 3S -0.30129 -0.10639 0.15449 -0.03504 -0.75109 22 3PX -0.16703 -0.13467 0.20813 -0.08728 -0.26201 23 3PY -0.12950 -0.17913 -0.16471 0.26684 0.29080 24 3PZ 0.14544 -0.02297 -0.23854 -0.02158 0.61162 25 4XX -0.00141 -0.00623 0.00006 0.00760 -0.02764 26 4YY 0.04615 0.03429 0.00232 -0.01837 0.06992 27 4ZZ -0.01635 0.00040 0.00635 0.00430 0.01063 28 4XY 0.00379 0.00182 0.00231 0.02934 -0.00357 29 4XZ 0.00866 0.01228 0.00540 -0.01521 -0.02858 30 4YZ 0.03572 0.00748 0.00002 -0.03007 0.00754 31 3 C 1S 0.00180 0.00641 0.01238 0.03623 0.00185 32 2S 0.08217 0.08039 -0.01304 -0.00520 0.09625 33 2PX 0.14744 -0.04219 -0.06970 0.05086 0.06586 34 2PY 0.00082 0.05711 -0.00178 -0.18362 -0.07613 35 2PZ 0.09214 -0.06540 -0.01909 0.08097 0.32997 36 3S 0.22425 -0.11396 -0.40044 0.12353 0.98699 37 3PX -0.20487 0.20562 0.15658 -0.10522 -0.16701 38 3PY 0.25373 -0.02814 -0.21101 0.22060 0.74829 39 3PZ -0.09935 0.20480 -0.23150 -0.34070 -0.27220 40 4XX 0.01060 0.00343 -0.00585 -0.03072 -0.03509 41 4YY -0.03743 0.00010 0.00460 0.05800 0.03431 42 4ZZ 0.04558 0.02359 0.00110 0.01569 0.03989 43 4XY 0.02721 0.00447 -0.01740 0.03785 0.04093 44 4XZ -0.03811 -0.01296 0.00014 -0.04592 -0.04315 45 4YZ -0.00369 -0.02368 0.00347 0.01376 -0.00832 46 4 C 1S -0.00372 -0.00175 -0.00776 -0.00968 -0.00363 47 2S 0.16906 0.03750 0.02050 0.09842 0.18350 48 2PX -0.24013 0.03415 0.04979 -0.27620 -0.23604 49 2PY 0.06787 -0.12046 0.04399 -0.26240 0.02377 50 2PZ 0.31630 0.21561 -0.03896 0.08093 0.24405 51 3S -0.22598 -0.07122 0.06315 -0.36010 -0.84359 52 3PX 0.27784 -0.08003 -0.11519 0.36372 0.57215 53 3PY -0.08992 0.17348 0.08170 0.35799 -0.36848 54 3PZ -0.34717 -0.29541 0.08849 -0.02555 -0.64007 55 4XX 0.00590 0.04766 0.01011 0.00010 0.01469 56 4YY 0.03994 -0.01691 -0.00313 -0.02776 -0.00229 57 4ZZ -0.01977 -0.02364 -0.00548 0.01840 -0.00927 58 4XY 0.00556 -0.01682 0.00018 -0.01248 -0.00696 59 4XZ -0.02070 0.00018 0.00984 0.00233 0.00231 60 4YZ -0.01693 -0.03139 0.00036 0.03902 0.00751 61 5 C 1S -0.00372 -0.00175 0.00776 -0.00966 0.00366 62 2S 0.16904 0.03748 -0.02041 0.09789 -0.18370 63 2PX -0.24023 0.03422 -0.04991 -0.27587 0.23667 64 2PY -0.06795 0.12032 0.04398 0.26261 0.02292 65 2PZ 0.31613 0.21559 0.03916 0.08041 -0.24407 66 3S -0.22596 -0.07126 -0.06327 -0.35782 0.84461 67 3PX 0.27786 -0.08018 0.11538 0.36276 -0.57300 68 3PY 0.09011 -0.17325 0.08175 -0.35932 -0.36721 69 3PZ -0.34697 -0.29553 -0.08872 -0.02415 0.63960 70 4XX 0.00593 0.04767 -0.01009 0.00004 -0.01473 71 4YY 0.03993 -0.01694 0.00314 -0.02772 0.00241 72 4ZZ -0.01980 -0.02363 0.00546 0.01839 0.00922 73 4XY -0.00555 0.01682 0.00019 0.01245 -0.00697 74 4XZ -0.02067 0.00022 -0.00986 0.00230 -0.00236 75 4YZ 0.01695 0.03139 0.00037 -0.03902 0.00757 76 6 C 1S 0.00180 0.00640 -0.01238 0.03623 -0.00194 77 2S 0.08210 0.08037 0.01309 -0.00548 -0.09631 78 2PX 0.14730 -0.04234 0.06971 0.05107 -0.06604 79 2PY -0.00082 -0.05714 -0.00174 0.18356 -0.07633 80 2PZ 0.09213 -0.06541 0.01911 0.08020 -0.33034 81 3S 0.22430 -0.11380 0.40055 0.12105 -0.98698 82 3PX -0.20473 0.20590 -0.15655 -0.10524 0.16715 83 3PY -0.25374 0.02802 -0.21128 -0.21880 0.74805 84 3PZ -0.09928 0.20517 0.23148 -0.34065 0.27348 85 4XX 0.01061 0.00343 0.00586 -0.03062 0.03513 86 4YY -0.03745 0.00008 -0.00461 0.05790 -0.03440 87 4ZZ 0.04556 0.02358 -0.00108 0.01559 -0.03994 88 4XY -0.02719 -0.00446 -0.01741 -0.03780 0.04104 89 4XZ -0.03811 -0.01295 -0.00016 -0.04584 0.04325 90 4YZ 0.00367 0.02368 0.00348 -0.01379 -0.00827 91 7 H 1S -0.12802 -0.05357 -0.01343 0.12726 -0.16225 92 2S 0.09598 0.02628 -0.10860 -0.04040 0.09917 93 8 H 1S -0.12801 -0.05358 0.01338 0.12770 0.16197 94 2S 0.09601 0.02639 0.10861 -0.04083 -0.09917 95 9 H 1S -0.12423 -0.02821 0.01479 0.33780 0.17921 96 2S 0.21051 0.08978 -0.04627 -0.05226 0.22165 97 10 H 1S -0.01779 0.14799 0.02513 0.01421 0.05035 98 2S 0.03852 -0.08093 -0.01902 -0.02959 -0.08260 99 11 H 1S -0.01768 0.14803 -0.02512 0.01408 -0.05047 100 2S 0.03850 -0.08096 0.01900 -0.02922 0.08264 101 12 H 1S -0.12426 -0.02825 -0.01478 0.33741 -0.17992 102 2S 0.21050 0.08985 0.04639 -0.05281 -0.22129 103 13 H 1S -0.14589 -0.15803 0.01561 0.11136 0.09398 104 2S 0.08336 0.04390 0.01413 0.02285 0.12905 105 14 H 1S -0.14582 -0.15803 -0.01567 0.11115 -0.09425 106 2S 0.08341 0.04396 -0.01416 0.02253 -0.12928 107 15 C 1S 0.01478 -0.02375 0.00000 -0.00489 0.00000 108 2S -0.12817 0.14527 -0.00001 0.04265 0.00000 109 2PX -0.25220 0.23429 -0.00003 -0.00943 0.00009 110 2PY 0.00011 0.00009 -0.84183 0.00027 0.01971 111 2PZ 0.11902 -0.27318 -0.00005 -0.17866 0.00011 112 3S 0.19908 -0.25638 0.00001 -0.05983 0.00001 113 3PX 0.42850 -0.21451 0.00005 -0.01942 -0.00032 114 3PY -0.00020 -0.00021 1.45703 -0.00048 -0.06889 115 3PZ -0.20461 0.57010 0.00015 0.50295 -0.00027 116 4XX -0.00476 0.01347 0.00001 0.00463 0.00000 117 4YY 0.03155 -0.02825 -0.00001 -0.01605 0.00000 118 4ZZ 0.00020 -0.02570 0.00000 -0.00238 0.00000 119 4XY -0.00001 -0.00001 0.07802 0.00000 0.00728 120 4XZ -0.00648 0.03323 0.00000 0.01473 -0.00003 121 4YZ 0.00000 0.00001 -0.03732 -0.00002 -0.01228 122 16 C 1S 0.01560 -0.00734 -0.05308 0.00444 0.01014 123 2S 0.06333 0.23108 0.12352 0.14768 0.21214 124 2PX 0.21042 -0.38948 -0.16950 0.11866 0.05115 125 2PY 0.15265 0.00972 0.03916 -0.07958 -0.12202 126 2PZ 0.00122 -0.07386 0.09129 0.01570 0.24508 127 3S 0.00938 -0.29957 1.13730 -0.45092 -0.77768 128 3PX -0.16712 0.49291 -0.11941 -0.18164 0.01585 129 3PY -0.29030 0.00596 0.91197 0.28398 -0.03897 130 3PZ -0.11903 0.05464 0.34788 -0.00878 -0.69102 131 4XX 0.00588 -0.01553 -0.01097 -0.02036 -0.00932 132 4YY 0.01915 0.03913 0.00176 0.01238 0.02740 133 4ZZ 0.00676 -0.00920 -0.00145 0.03422 0.00808 134 4XY 0.01441 -0.04172 0.01513 0.02007 -0.00519 135 4XZ -0.01462 -0.00764 0.02099 -0.00391 0.00571 136 4YZ -0.01262 0.03252 -0.01287 0.03677 -0.00162 137 17 C 1S 0.01559 -0.00736 0.05308 0.00439 -0.01017 138 2S 0.06330 0.23110 -0.12341 0.14720 -0.21267 139 2PX 0.21032 -0.38977 0.16944 0.11900 -0.05120 140 2PY -0.15266 -0.00964 0.03919 0.07888 -0.12197 141 2PZ 0.00125 -0.07384 -0.09131 0.01503 -0.24519 142 3S 0.00971 -0.29945 -1.13761 -0.44858 0.77867 143 3PX -0.16699 0.49341 0.11958 -0.18291 -0.01588 144 3PY 0.29006 -0.00589 0.91183 -0.28422 -0.03891 145 3PZ -0.11897 0.05474 -0.34792 -0.00705 0.69133 146 4XX 0.00586 -0.01554 0.01096 -0.02031 0.00935 147 4YY 0.01916 0.03912 -0.00176 0.01225 -0.02747 148 4ZZ 0.00675 -0.00922 0.00147 0.03425 -0.00812 149 4XY -0.01441 0.04171 0.01514 -0.02008 -0.00518 150 4XZ -0.01461 -0.00762 -0.02099 -0.00393 -0.00568 151 4YZ 0.01263 -0.03252 -0.01290 -0.03676 -0.00154 152 18 H 1S 0.04538 -0.16925 -0.00003 -0.05857 0.00003 153 2S 0.04762 -0.08217 -0.00007 -0.22653 0.00005 154 19 H 1S -0.02040 0.11921 -0.06593 0.15089 0.02209 155 2S -0.14236 -0.07739 0.44085 0.11671 -0.13753 156 20 H 1S -0.02041 0.11915 0.06603 0.15072 -0.02235 157 2S -0.14224 -0.07740 -0.44084 0.11722 0.13766 158 21 H 1S 0.01027 0.13737 0.00003 0.04851 -0.00012 159 2S 0.06590 0.09251 0.00004 0.11423 -0.00015 160 22 O 1S -0.00684 0.00079 -0.01248 -0.00456 0.00378 161 2S 0.08012 -0.16974 0.09220 -0.00837 -0.00550 162 2PX -0.01596 -0.07257 -0.00408 -0.00789 0.01595 163 2PY -0.15992 0.18259 -0.28459 0.08656 -0.04991 164 2PZ -0.04345 -0.03360 -0.05236 -0.04943 -0.06438 165 3S -0.26523 0.62519 -0.39545 0.15520 -0.27080 166 3PX 0.03665 0.03176 0.30862 0.04009 -0.14025 167 3PY 0.07362 -0.20190 0.03552 -0.04238 0.05915 168 3PZ 0.04968 -0.15976 -0.11012 -0.07096 0.05631 169 4XX 0.01492 -0.04571 -0.02725 0.00294 -0.02929 170 4YY -0.01480 -0.00486 -0.00372 0.00238 0.00242 171 4ZZ 0.01608 -0.05297 0.02123 -0.01115 0.00326 172 4XY -0.00092 -0.00520 -0.06194 -0.00502 0.01650 173 4XZ 0.02734 -0.04387 0.04618 -0.00002 0.02624 174 4YZ -0.00167 0.00884 0.01957 -0.00626 0.00078 175 23 O 1S -0.00684 0.00078 0.01247 -0.00457 -0.00377 176 2S 0.08015 -0.16968 -0.09225 -0.00828 0.00548 177 2PX -0.01595 -0.07252 0.00402 -0.00803 -0.01588 178 2PY 0.15999 -0.18249 -0.28464 -0.08664 -0.04980 179 2PZ -0.04346 -0.03366 0.05233 -0.04920 0.06442 180 3S -0.26539 0.62490 0.39571 0.15590 0.27056 181 3PX 0.03672 0.03188 -0.30856 0.04054 0.14012 182 3PY -0.07364 0.20182 0.03561 0.04257 0.05904 183 3PZ 0.04968 -0.15976 0.11003 -0.07129 -0.05614 184 4XX 0.01491 -0.04572 0.02723 0.00304 0.02927 185 4YY -0.01480 -0.00485 0.00371 0.00238 -0.00242 186 4ZZ 0.01608 -0.05297 -0.02126 -0.01111 -0.00325 187 4XY 0.00093 0.00521 -0.06193 0.00511 0.01648 188 4XZ 0.02735 -0.04384 -0.04619 -0.00013 -0.02622 189 4YZ 0.00167 -0.00884 0.01956 0.00623 0.00078 76 77 78 79 80 V V V V V Eigenvalues -- 0.58250 0.58292 0.60597 0.62645 0.64668 1 1 C 1S 0.00525 0.03430 -0.03173 -0.01267 0.05546 2 2S 0.12999 -0.03221 -0.25531 -0.05690 -0.18085 3 2PX -0.27528 -0.22790 -0.28200 0.07759 -0.04375 4 2PY -0.05202 -0.00543 0.17028 0.15600 0.20113 5 2PZ -0.11050 -0.03355 -0.37527 -0.06254 0.11236 6 3S 0.09125 -0.45972 0.36784 0.53617 0.25875 7 3PX 0.24686 0.02585 0.26718 0.01734 -0.05766 8 3PY 0.07988 -0.24377 -0.10796 -0.23226 -0.45539 9 3PZ -0.02345 0.70371 0.43464 -0.23744 0.19056 10 4XX -0.00695 -0.01980 0.00894 0.02720 -0.03743 11 4YY 0.02003 0.00698 -0.04865 -0.03032 0.04946 12 4ZZ 0.01873 0.03053 -0.06211 -0.00617 0.02545 13 4XY 0.00821 -0.00543 0.03207 0.00824 0.00423 14 4XZ -0.02577 0.00185 0.07267 -0.02848 -0.02730 15 4YZ -0.00018 -0.00214 0.00733 -0.02141 -0.01831 16 2 C 1S 0.00632 -0.03415 -0.03173 -0.01266 -0.05547 17 2S 0.12904 0.03612 -0.25531 -0.05688 0.18074 18 2PX -0.28215 0.21936 -0.28208 0.07775 0.04372 19 2PY 0.05189 -0.00422 -0.17023 -0.15623 0.20104 20 2PZ -0.11160 0.03002 -0.37531 -0.06265 -0.11238 21 3S 0.07693 0.46251 0.36780 0.53636 -0.25873 22 3PX 0.24761 -0.01815 0.26724 0.01725 0.05766 23 3PY -0.07239 -0.24557 0.10793 0.23207 -0.45524 24 3PZ -0.00181 -0.70418 0.43474 -0.23774 -0.19053 25 4XX -0.00757 0.01960 0.00896 0.02718 0.03745 26 4YY 0.02028 -0.00642 -0.04867 -0.03028 -0.04948 27 4ZZ 0.01967 -0.02995 -0.06212 -0.00617 -0.02547 28 4XY -0.00804 -0.00564 -0.03206 -0.00823 0.00425 29 4XZ -0.02571 -0.00266 0.07268 -0.02848 0.02730 30 4YZ 0.00025 -0.00219 -0.00732 0.02141 -0.01834 31 3 C 1S 0.00877 0.00947 0.02908 0.02171 0.02630 32 2S 0.08632 -0.05619 -0.18626 0.03476 -0.02405 33 2PX -0.03300 0.31405 0.00971 0.32409 0.16979 34 2PY 0.08658 -0.13105 -0.06476 0.14505 -0.05269 35 2PZ 0.07245 -0.07002 -0.13892 0.12576 -0.36231 36 3S -0.15166 -0.30303 0.35865 -0.46927 0.01210 37 3PX 0.07920 -0.28460 -0.07154 -0.30970 -0.15366 38 3PY -0.26247 -0.04065 0.04299 -0.97337 0.04429 39 3PZ -0.23341 -0.54359 -0.00879 -0.40680 0.12400 40 4XX -0.00091 0.00085 0.00583 0.01249 -0.01639 41 4YY 0.00445 -0.00999 -0.03165 -0.02121 0.03423 42 4ZZ 0.01247 0.00578 0.03950 0.02514 0.01697 43 4XY 0.02251 0.02102 -0.02104 0.01568 0.01089 44 4XZ -0.01217 -0.00602 -0.05175 0.02292 -0.04421 45 4YZ -0.00268 0.00997 0.01164 0.02274 0.01009 46 4 C 1S -0.00594 0.00308 -0.01173 -0.00305 0.01999 47 2S 0.00984 -0.03713 0.07004 -0.06114 -0.05895 48 2PX -0.01026 -0.09717 -0.13854 0.11834 -0.17768 49 2PY -0.27827 -0.03189 -0.09689 -0.27424 -0.27642 50 2PZ -0.03395 0.05701 0.14591 -0.15844 0.13701 51 3S -0.25036 0.11475 -0.03670 -0.09703 0.37995 52 3PX 0.01701 0.28245 0.27179 -0.31553 0.48861 53 3PY 0.49373 0.35175 0.07044 0.64268 0.55964 54 3PZ 0.10107 -0.11455 -0.24110 0.47743 -0.39482 55 4XX 0.01893 -0.01527 0.00730 0.02498 0.00748 56 4YY -0.05401 0.00709 0.01428 -0.06544 0.03100 57 4ZZ 0.01852 0.00070 -0.01550 0.01609 -0.01498 58 4XY 0.01099 0.00942 0.01495 0.03491 0.00993 59 4XZ 0.01970 -0.01816 -0.00464 0.02933 -0.03332 60 4YZ -0.00116 -0.00668 -0.01440 -0.03398 -0.00649 61 5 C 1S -0.00583 -0.00328 -0.01173 -0.00302 -0.01999 62 2S 0.00847 0.03747 0.07003 -0.06148 0.05893 63 2PX -0.01302 0.09651 -0.13855 0.11865 0.17777 64 2PY 0.27933 -0.02284 0.09683 0.27472 -0.27634 65 2PZ -0.03221 -0.05801 0.14592 -0.15839 -0.13701 66 3S -0.24583 -0.12287 -0.03672 -0.09576 -0.38008 67 3PX 0.02506 -0.28144 0.27196 -0.31651 -0.48885 68 3PY -0.50465 0.33568 -0.07024 -0.64354 0.55943 69 3PZ 0.09772 0.11780 -0.24096 0.47762 0.39479 70 4XX 0.01841 0.01582 0.00731 0.02494 -0.00749 71 4YY -0.05375 -0.00881 0.01427 -0.06541 -0.03102 72 4ZZ 0.01855 -0.00007 -0.01550 0.01611 0.01499 73 4XY -0.01129 0.00911 -0.01495 -0.03494 0.00995 74 4XZ 0.01911 0.01877 -0.00465 0.02931 0.03332 75 4YZ 0.00135 -0.00670 0.01440 0.03396 -0.00649 76 6 C 1S 0.00904 -0.00914 0.02908 0.02169 -0.02629 77 2S 0.08455 0.05873 -0.18623 0.03485 0.02398 78 2PX -0.02324 -0.31485 0.00979 0.32426 -0.16983 79 2PY -0.08260 -0.13344 0.06475 -0.14512 -0.05262 80 2PZ 0.07008 0.07225 -0.13887 0.12565 0.36222 81 3S -0.16116 0.29828 0.35857 -0.46944 -0.01203 82 3PX 0.07025 0.28679 -0.07172 -0.31023 0.15384 83 3PY 0.26393 -0.03264 -0.04298 0.97365 0.04418 84 3PZ -0.24929 0.53577 -0.00889 -0.40586 -0.12382 85 4XX -0.00085 -0.00092 0.00583 0.01252 0.01637 86 4YY 0.00410 0.01021 -0.03164 -0.02123 -0.03420 87 4ZZ 0.01261 -0.00539 0.03949 0.02513 -0.01696 88 4XY -0.02313 0.02026 0.02104 -0.01566 0.01089 89 4XZ -0.01232 0.00559 -0.05175 0.02295 0.04422 90 4YZ 0.00236 0.01002 -0.01165 -0.02276 0.01009 91 7 H 1S 0.05275 0.07981 -0.31623 -0.09197 0.17412 92 2S 0.01996 -0.21859 -0.00293 0.11500 -0.10994 93 8 H 1S 0.05528 -0.07796 -0.31626 -0.09191 -0.17409 94 2S 0.01330 0.21903 -0.00296 0.11512 0.10984 95 9 H 1S 0.04938 0.01878 -0.06014 -0.04091 0.15381 96 2S -0.08831 -0.05417 0.08311 -0.42043 -0.05203 97 10 H 1S 0.04381 -0.00992 -0.09631 0.10364 0.02483 98 2S -0.00772 0.09269 -0.08768 0.14003 -0.04394 99 11 H 1S 0.04343 0.01131 -0.09630 0.10370 -0.02463 100 2S -0.00471 -0.09292 -0.08778 0.14027 0.04394 101 12 H 1S 0.04979 -0.01676 -0.06013 -0.04099 -0.15374 102 2S -0.09001 0.05119 0.08311 -0.42049 0.05201 103 13 H 1S 0.05004 0.00998 -0.15020 0.03705 0.02388 104 2S 0.05754 -0.08741 -0.01941 0.23096 -0.03203 105 14 H 1S 0.05024 -0.00827 -0.15017 0.03695 -0.02394 106 2S 0.05473 0.08926 -0.01948 0.23070 0.03209 107 15 C 1S 0.01339 0.00021 -0.00393 -0.00911 0.00000 108 2S -0.13393 -0.00208 0.01475 0.00605 -0.00002 109 2PX -0.31969 -0.00501 0.04694 0.11439 -0.00001 110 2PY 0.00438 -0.28190 0.00001 -0.00002 0.00411 111 2PZ 0.28010 0.00431 -0.03444 -0.08451 0.00002 112 3S 0.20424 0.00311 0.07411 0.04483 0.00000 113 3PX 1.23005 0.01907 -0.08577 -0.44213 -0.00009 114 3PY -0.00725 0.46372 0.00000 0.00003 -0.04107 115 3PZ -0.95362 -0.01466 0.09754 0.31150 -0.00003 116 4XX -0.02722 -0.00042 -0.00286 0.01226 0.00001 117 4YY 0.03111 0.00048 0.00298 0.02449 0.00000 118 4ZZ 0.03338 0.00052 -0.00041 -0.05075 0.00000 119 4XY -0.00002 0.00163 0.00000 0.00001 0.00913 120 4XZ 0.03157 0.00049 -0.00662 -0.01388 -0.00001 121 4YZ -0.00032 0.02013 0.00000 -0.00001 0.00020 122 16 C 1S 0.01739 -0.01908 -0.01706 -0.00680 0.02229 123 2S 0.29087 -0.05493 -0.03844 -0.11545 0.01565 124 2PX -0.15891 0.40755 -0.01953 -0.05576 -0.07494 125 2PY 0.16622 0.32424 -0.18694 0.12279 -0.33182 126 2PZ 0.14078 -0.13005 0.03313 -0.06754 0.14262 127 3S -0.16562 0.37486 -0.12906 0.36425 0.14485 128 3PX 0.45816 -1.04458 0.00347 -0.00407 0.24981 129 3PY -0.46751 -0.07159 0.39708 -0.31320 0.76162 130 3PZ -0.25199 0.10831 0.04106 -0.04640 -0.13326 131 4XX 0.01725 0.03041 -0.01017 0.01019 -0.04523 132 4YY 0.04938 -0.05263 -0.02621 0.00997 0.06453 133 4ZZ -0.02221 0.02907 -0.00097 -0.03992 -0.00359 134 4XY -0.03357 -0.00129 -0.00222 0.00515 0.00139 135 4XZ -0.02807 -0.00489 0.00234 0.01021 -0.00388 136 4YZ 0.02381 -0.01237 -0.00915 -0.05939 0.00983 137 17 C 1S 0.01678 0.01962 -0.01706 -0.00680 -0.02229 138 2S 0.28885 0.06393 -0.03837 -0.11549 -0.01583 139 2PX -0.14622 -0.41199 -0.01956 -0.05570 0.07505 140 2PY -0.17634 0.31890 0.18694 -0.12288 -0.33195 141 2PZ 0.13644 0.13422 0.03315 -0.06767 -0.14274 142 3S -0.15340 -0.37987 -0.12940 0.36431 -0.14437 143 3PX 0.42547 1.05787 0.00362 -0.00421 -0.25002 144 3PY 0.46958 -0.05714 -0.39700 0.31339 0.76193 145 3PZ -0.24793 -0.11581 0.04072 -0.04627 0.13348 146 4XX 0.01820 -0.02988 -0.01017 0.01021 0.04524 147 4YY 0.04768 0.05415 -0.02621 0.00996 -0.06454 148 4ZZ -0.02130 -0.02971 -0.00096 -0.03993 0.00357 149 4XY 0.03359 -0.00029 0.00222 -0.00514 0.00136 150 4XZ -0.02821 0.00401 0.00235 0.01021 0.00388 151 4YZ -0.02342 -0.01312 0.00915 0.05939 0.00984 152 18 H 1S 0.23736 0.00370 -0.02156 -0.21998 0.00001 153 2S 0.56472 0.00867 -0.08098 -0.10713 -0.00001 154 19 H 1S 0.08158 -0.11147 -0.04663 -0.29999 0.19576 155 2S -0.34704 0.07916 0.19259 -0.04770 0.13949 156 20 H 1S 0.07802 0.11410 -0.04665 -0.30010 -0.19578 157 2S -0.34428 -0.08974 0.19244 -0.04770 -0.13951 158 21 H 1S 0.20350 0.00315 -0.03740 -0.10426 -0.00005 159 2S 0.10940 0.00173 0.00860 -0.05208 -0.00004 160 22 O 1S -0.00069 -0.00090 0.00392 0.00281 0.00559 161 2S 0.14350 0.07752 -0.02417 -0.12867 -0.01190 162 2PX -0.02839 -0.06719 -0.01765 -0.02360 0.08605 163 2PY -0.05474 0.03278 0.03974 -0.12468 -0.05806 164 2PZ 0.11801 0.08547 0.00203 -0.03881 0.05793 165 3S -0.42056 0.11502 0.05898 0.22978 -0.23280 166 3PX 0.02702 0.06940 0.02952 0.00902 -0.13491 167 3PY 0.09490 -0.04761 0.06802 -0.04128 0.00769 168 3PZ -0.04333 -0.16776 -0.01205 0.04075 0.02852 169 4XX 0.04371 0.04200 0.00667 -0.04048 -0.03515 170 4YY 0.01062 0.01318 -0.00891 -0.03628 0.01873 171 4ZZ 0.05660 0.04177 -0.00433 -0.04201 0.00242 172 4XY -0.02299 -0.03628 -0.00070 0.02321 0.00375 173 4XZ -0.02126 -0.05896 -0.01145 0.00163 0.02440 174 4YZ 0.01634 0.02180 0.00410 -0.00720 -0.00299 175 23 O 1S -0.00072 0.00087 0.00393 0.00280 -0.00559 176 2S 0.14585 -0.07293 -0.02412 -0.12863 0.01192 177 2PX -0.03046 0.06632 -0.01762 -0.02360 -0.08598 178 2PY 0.05364 0.03448 -0.03973 0.12460 -0.05796 179 2PZ 0.12065 -0.08180 0.00203 -0.03881 -0.05790 180 3S -0.41656 -0.12824 0.05872 0.22987 0.23253 181 3PX 0.02927 -0.06857 0.02942 0.00904 0.13479 182 3PY -0.09333 -0.05055 -0.06805 0.04132 0.00764 183 3PZ -0.04856 0.16635 -0.01202 0.04073 -0.02846 184 4XX 0.04503 -0.04061 0.00667 -0.04045 0.03513 185 4YY 0.01103 -0.01282 -0.00890 -0.03627 -0.01872 186 4ZZ 0.05788 -0.03999 -0.00431 -0.04200 -0.00241 187 4XY 0.02412 -0.03555 0.00069 -0.02320 0.00374 188 4XZ -0.02311 0.05830 -0.01144 0.00162 -0.02438 189 4YZ -0.01700 0.02129 -0.00409 0.00721 -0.00298 81 82 83 84 85 V V V V V Eigenvalues -- 0.65172 0.68028 0.69176 0.72548 0.73815 1 1 C 1S 0.02705 -0.01105 -0.00306 0.00260 0.01283 2 2S -0.03187 -0.07461 0.11103 0.06397 -0.01146 3 2PX 0.20962 0.42526 0.03891 0.10091 0.28286 4 2PY 0.11659 -0.02751 -0.03265 -0.01863 0.22116 5 2PZ 0.17574 0.32695 0.09940 0.03103 0.05323 6 3S 0.27740 0.34018 0.06845 0.21020 0.31264 7 3PX -0.34103 -0.67902 0.04677 -0.30861 -0.49913 8 3PY -0.37525 -0.37678 -0.06242 0.11402 -0.00514 9 3PZ -0.24939 -0.65752 -0.30849 -0.15508 -0.61325 10 4XX -0.00578 0.00643 -0.00541 -0.00328 -0.00990 11 4YY 0.02391 0.00065 0.01211 0.01482 0.02906 12 4ZZ 0.01604 -0.01297 0.00243 0.00506 0.00717 13 4XY 0.00470 0.00628 -0.00836 -0.00299 -0.00716 14 4XZ -0.04810 -0.00094 -0.02598 -0.00397 -0.00671 15 4YZ 0.00862 -0.00428 -0.05507 -0.02042 0.01719 16 2 C 1S -0.02703 0.01105 -0.00311 0.00263 -0.01278 17 2S 0.03187 0.07481 0.11112 0.06389 0.01148 18 2PX -0.20961 -0.42526 0.03962 0.10151 -0.28328 19 2PY 0.11668 -0.02753 0.03276 0.01818 0.22147 20 2PZ -0.17564 -0.32681 0.09976 0.03122 -0.05315 21 3S -0.27788 -0.33989 0.06799 0.21116 -0.31247 22 3PX 0.34094 0.67927 0.04562 -0.30959 0.49908 23 3PY -0.37533 -0.37658 0.06225 -0.11385 -0.00603 24 3PZ 0.24957 0.65689 -0.30946 -0.15649 0.61355 25 4XX 0.00577 -0.00644 -0.00538 -0.00331 0.00985 26 4YY -0.02389 -0.00063 0.01208 0.01488 -0.02899 27 4ZZ -0.01604 0.01300 0.00238 0.00507 -0.00715 28 4XY 0.00471 0.00629 0.00835 0.00300 -0.00715 29 4XZ 0.04811 0.00089 -0.02597 -0.00400 0.00668 30 4YZ 0.00862 -0.00420 0.05505 0.02040 0.01716 31 3 C 1S 0.01396 0.00842 -0.01429 0.00263 0.00057 32 2S -0.21851 -0.01736 0.19788 -0.20499 0.02576 33 2PX -0.26844 0.02132 -0.00007 -0.60172 0.31908 34 2PY -0.18289 0.00771 0.29985 0.00477 -0.13191 35 2PZ -0.06290 0.03477 -0.04345 0.05518 0.20378 36 3S 0.74037 0.24341 -0.42984 0.65621 0.46736 37 3PX 0.39149 -0.13906 -0.38487 1.28455 -0.57523 38 3PY 0.61153 0.01659 -0.67360 -0.02786 0.44723 39 3PZ -0.24645 -0.38583 -0.09304 -0.44645 0.10067 40 4XX -0.00162 -0.01035 0.01112 0.01101 0.01415 41 4YY 0.01557 0.00521 -0.03444 -0.03789 -0.00751 42 4ZZ -0.01444 0.00483 0.01712 0.00587 0.01529 43 4XY -0.00392 -0.02112 0.01556 -0.00187 0.02191 44 4XZ -0.03868 -0.02207 -0.00297 -0.00525 -0.01396 45 4YZ -0.01261 0.02804 0.00585 -0.01374 -0.01527 46 4 C 1S -0.03344 0.01268 -0.00232 -0.02058 -0.00227 47 2S 0.36321 -0.14242 0.06166 0.07656 0.02993 48 2PX -0.18174 0.05318 -0.11971 -0.02739 -0.17432 49 2PY 0.43167 -0.38024 0.03976 -0.27258 0.05960 50 2PZ 0.18937 -0.00903 -0.21920 0.14503 0.11652 51 3S -1.35464 0.49367 0.19811 -0.88289 -0.04601 52 3PX 0.73016 -0.17894 0.18284 0.18403 0.57275 53 3PY -1.10618 1.17797 -0.02679 0.60434 -0.56064 54 3PZ -0.70770 0.22647 0.55569 -0.47740 -0.49022 55 4XX 0.00853 -0.02161 -0.02301 -0.02161 0.01861 56 4YY -0.03529 0.03474 0.01658 -0.01566 -0.00760 57 4ZZ 0.01896 -0.01538 0.02916 0.00283 -0.01240 58 4XY -0.00600 0.00593 0.08187 -0.00064 -0.00122 59 4XZ 0.00446 0.02043 -0.01864 0.04492 -0.02131 60 4YZ 0.00853 0.00061 0.01215 0.02206 -0.00449 61 5 C 1S 0.03345 -0.01269 -0.00232 -0.02058 0.00224 62 2S -0.36322 0.14245 0.06140 0.07664 -0.02997 63 2PX 0.18187 -0.05334 -0.11942 -0.02771 0.17402 64 2PY 0.43154 -0.38018 -0.03918 0.27244 0.05984 65 2PZ -0.18913 0.00858 -0.21921 0.14529 -0.11616 66 3S 1.35480 -0.49354 0.19932 -0.88302 0.04483 67 3PX -0.73046 0.17927 0.18161 0.18505 -0.57167 68 3PY -1.10589 1.17778 0.02491 -0.60324 -0.56101 69 3PZ 0.70685 -0.22520 0.55657 -0.47828 0.48850 70 4XX -0.00855 0.02159 -0.02304 -0.02159 -0.01868 71 4YY 0.03532 -0.03474 0.01664 -0.01566 0.00760 72 4ZZ -0.01898 0.01541 0.02912 0.00281 0.01238 73 4XY -0.00595 0.00581 -0.08186 0.00064 -0.00112 74 4XZ -0.00447 -0.02043 -0.01863 0.04488 0.02134 75 4YZ 0.00856 0.00057 -0.01217 -0.02206 -0.00459 76 6 C 1S -0.01398 -0.00843 -0.01428 0.00264 -0.00061 77 2S 0.21848 0.01763 0.19792 -0.20494 -0.02624 78 2PX 0.26825 -0.02130 -0.00011 -0.60109 -0.31995 79 2PY -0.18276 0.00726 -0.30008 -0.00463 -0.13136 80 2PZ 0.06282 -0.03470 -0.04310 0.05545 -0.20335 81 3S -0.74000 -0.24415 -0.42998 0.65712 -0.46554 82 3PX -0.39134 0.13852 -0.38522 1.28350 0.57718 83 3PY 0.61079 0.01781 0.67445 0.02723 0.44531 84 3PZ 0.24695 0.38533 -0.09351 -0.44596 -0.10169 85 4XX 0.00162 0.01037 0.01114 0.01103 -0.01416 86 4YY -0.01557 -0.00527 -0.03446 -0.03788 0.00750 87 4ZZ 0.01441 -0.00480 0.01710 0.00590 -0.01533 88 4XY -0.00390 -0.02115 -0.01551 0.00185 0.02189 89 4XZ 0.03869 0.02207 -0.00297 -0.00528 0.01398 90 4YZ -0.01260 0.02803 -0.00587 0.01375 -0.01520 91 7 H 1S 0.12495 -0.04827 -0.07849 0.01066 0.11907 92 2S -0.07858 0.20206 0.22947 0.01104 0.02293 93 8 H 1S -0.12488 0.04825 -0.07866 0.01091 -0.11871 94 2S 0.07844 -0.20171 0.22981 0.01118 -0.02349 95 9 H 1S 0.00792 0.11802 -0.09501 -0.08241 -0.11916 96 2S 0.08425 -0.02852 -0.18074 0.03260 0.15602 97 10 H 1S -0.16701 0.09425 -0.26516 -0.14324 0.00001 98 2S -0.29324 0.23803 0.07164 0.08474 -0.29304 99 11 H 1S 0.16705 -0.09464 -0.26498 -0.14314 -0.00012 100 2S 0.29319 -0.23783 0.07209 0.08424 0.29253 101 12 H 1S -0.00793 -0.11815 -0.09497 -0.08256 0.11902 102 2S -0.08397 0.02812 -0.18109 0.03284 -0.15511 103 13 H 1S 0.08919 -0.09919 0.11477 -0.01226 0.17242 104 2S 0.27916 -0.27589 0.11316 -0.12637 0.24055 105 14 H 1S -0.08933 0.09939 0.11463 -0.01192 -0.17257 106 2S -0.27926 0.27607 0.11261 -0.12602 -0.24125 107 15 C 1S 0.00000 -0.00001 -0.00619 -0.02054 -0.00001 108 2S -0.00002 0.00004 0.09205 -0.00950 0.00006 109 2PX 0.00000 -0.00002 -0.01952 -0.03793 -0.00015 110 2PY 0.01456 0.05926 -0.00006 -0.00005 0.04081 111 2PZ 0.00003 -0.00015 -0.15464 -0.04689 -0.00033 112 3S 0.00001 0.00003 -0.06207 0.10418 0.00007 113 3PX -0.00009 0.00016 0.30943 -0.03042 0.00070 114 3PY -0.01163 -0.09539 0.00008 0.00018 -0.17815 115 3PZ -0.00006 0.00046 0.41105 0.24286 0.00111 116 4XX 0.00000 0.00000 -0.00407 0.01177 0.00008 117 4YY -0.00001 0.00002 0.02021 0.00827 0.00006 118 4ZZ 0.00001 -0.00003 -0.01100 -0.04667 -0.00011 119 4XY -0.00649 -0.01353 0.00001 0.00000 0.00508 120 4XZ -0.00001 0.00004 0.05214 0.01093 0.00015 121 4YZ 0.00623 -0.00342 0.00000 0.00001 -0.00594 122 16 C 1S -0.00302 -0.01237 -0.01250 -0.01722 0.00354 123 2S -0.14496 0.01101 0.24293 -0.17843 0.30949 124 2PX 0.25119 0.24593 -0.00247 0.08675 -0.33620 125 2PY -0.09187 0.03569 -0.19393 0.05945 0.35322 126 2PZ -0.00417 0.02775 0.30366 0.10765 -0.10819 127 3S 0.82836 0.15675 -0.58347 0.73429 -1.81349 128 3PX -0.69256 -0.66914 0.20416 -0.10573 0.96911 129 3PY 0.46494 -0.11350 0.42057 -0.34391 -1.06025 130 3PZ 0.46855 0.05517 -0.52477 0.00383 -0.36100 131 4XX -0.01583 0.02123 -0.02838 0.00622 0.02786 132 4YY 0.01909 -0.00449 0.00312 -0.01195 -0.05513 133 4ZZ -0.00198 -0.00771 0.03120 -0.02418 0.01510 134 4XY 0.00552 0.00004 -0.01236 0.04185 -0.01494 135 4XZ -0.01721 -0.01092 0.01009 -0.00442 0.00251 136 4YZ 0.00197 -0.00795 -0.01282 -0.01986 0.00163 137 17 C 1S 0.00302 0.01236 -0.01252 -0.01722 -0.00358 138 2S 0.14484 -0.01075 0.24304 -0.17798 -0.30952 139 2PX -0.25106 -0.24591 -0.00238 0.08625 0.33630 140 2PY -0.09182 0.03584 0.19378 -0.05993 0.35312 141 2PZ 0.00415 -0.02736 0.30350 0.10736 0.10848 142 3S -0.82819 -0.15717 -0.58346 0.73183 1.81437 143 3PX 0.69240 0.66934 0.20369 -0.10443 -0.96952 144 3PY 0.46480 -0.11373 -0.42036 0.34530 -1.05951 145 3PZ -0.46841 -0.05590 -0.52424 0.00361 0.36073 146 4XX 0.01583 -0.02126 -0.02832 0.00627 -0.02781 147 4YY -0.01911 0.00451 0.00311 -0.01202 0.05515 148 4ZZ 0.00200 0.00774 0.03119 -0.02417 -0.01518 149 4XY 0.00551 0.00003 0.01237 -0.04182 -0.01514 150 4XZ 0.01721 0.01094 0.01008 -0.00441 -0.00245 151 4YZ 0.00194 -0.00791 0.01284 0.01987 0.00179 152 18 H 1S 0.00004 -0.00020 -0.13358 -0.27278 -0.00064 153 2S -0.00004 -0.00008 -0.03664 0.00102 0.00007 154 19 H 1S 0.03773 -0.14268 -0.09258 -0.15538 -0.00534 155 2S 0.30783 0.04340 0.05773 -0.10452 -0.30430 156 20 H 1S -0.03761 0.14239 -0.09281 -0.15550 0.00433 157 2S -0.30781 -0.04342 0.05789 -0.10476 0.30480 158 21 H 1S -0.00006 0.00011 0.20246 -0.11891 0.00041 159 2S -0.00003 0.00013 0.17281 0.04196 0.00022 160 22 O 1S -0.00306 -0.00532 -0.00254 0.01047 0.00592 161 2S -0.08954 -0.08661 -0.03186 -0.03921 0.05299 162 2PX -0.07767 -0.11965 -0.13642 0.13293 0.06782 163 2PY 0.03029 0.05693 0.09914 -0.07873 -0.01621 164 2PZ -0.01282 -0.13677 -0.09667 0.01339 0.01184 165 3S 0.51417 0.46048 0.39332 -0.21330 -0.50803 166 3PX 0.13523 0.12477 0.21855 -0.22002 -0.19616 167 3PY -0.08219 -0.06046 -0.05730 0.05985 0.10762 168 3PZ -0.06455 0.00461 -0.05057 0.05630 0.12981 169 4XX -0.01615 -0.00966 0.03323 -0.01997 0.01823 170 4YY -0.02507 -0.03833 -0.02544 -0.01238 -0.00106 171 4ZZ -0.01864 -0.02239 -0.01076 0.00364 0.02308 172 4XY -0.00929 -0.00121 -0.00982 0.00297 0.02225 173 4XZ -0.01856 -0.00571 -0.04169 -0.00045 0.02488 174 4YZ 0.02211 0.01684 0.00350 -0.02435 -0.04006 175 23 O 1S 0.00306 0.00532 -0.00255 0.01048 -0.00588 176 2S 0.08957 0.08649 -0.03199 -0.03918 -0.05296 177 2PX 0.07774 0.11951 -0.13658 0.13299 -0.06771 178 2PY 0.03027 0.05690 -0.09921 0.07873 -0.01581 179 2PZ 0.01283 0.13662 -0.09687 0.01333 -0.01202 180 3S -0.51433 -0.45994 0.39396 -0.21384 0.50721 181 3PX -0.13531 -0.12455 0.21879 -0.22028 0.19573 182 3PY -0.08222 -0.06039 0.05738 -0.05995 0.10719 183 3PZ 0.06460 -0.00466 -0.05050 0.05655 -0.12984 184 4XX 0.01615 0.00967 0.03322 -0.01994 -0.01824 185 4YY 0.02509 0.03827 -0.02551 -0.01240 0.00099 186 4ZZ 0.01865 0.02236 -0.01080 0.00366 -0.02296 187 4XY -0.00929 -0.00120 0.00982 -0.00300 0.02223 188 4XZ 0.01859 0.00566 -0.04169 -0.00040 -0.02496 189 4YZ 0.02211 0.01686 -0.00350 0.02441 -0.03994 86 87 88 89 90 V V V V V Eigenvalues -- 0.74708 0.76306 0.80486 0.81302 0.82475 1 1 C 1S -0.01220 -0.02004 -0.02024 0.01433 0.00354 2 2S 0.02230 0.21882 0.05085 -0.07762 -0.04106 3 2PX 0.22141 0.07120 0.06540 -0.17867 0.09752 4 2PY 0.11385 0.16099 0.17420 -0.23629 -0.00297 5 2PZ 0.05040 -0.20230 0.02540 -0.05908 -0.06328 6 3S 0.27209 -0.95327 0.57558 0.97382 -0.19879 7 3PX -0.17054 -0.23204 -0.28351 0.25664 -0.19352 8 3PY -0.25380 -0.45437 -0.64278 0.65121 -0.08960 9 3PZ -0.39525 0.45504 -0.66255 -0.05393 0.20543 10 4XX 0.02251 0.02452 0.00096 -0.04548 0.00860 11 4YY -0.01611 -0.00380 0.02837 0.01697 -0.00643 12 4ZZ -0.00167 -0.02142 -0.02642 0.02661 -0.00918 13 4XY 0.00062 -0.02102 -0.00255 0.02251 -0.01104 14 4XZ 0.00213 -0.00216 0.01639 -0.00748 -0.01046 15 4YZ -0.05013 0.05556 -0.00010 -0.02725 0.02502 16 2 C 1S -0.01222 -0.02003 0.02024 0.01428 0.00356 17 2S 0.02229 0.21874 -0.05077 -0.07746 -0.04132 18 2PX 0.22074 0.07115 -0.06556 -0.17875 0.09737 19 2PY -0.11350 -0.16091 0.17438 0.23586 0.00283 20 2PZ 0.05016 -0.20230 -0.02547 -0.05885 -0.06324 21 3S 0.27168 -0.95252 -0.57476 0.97506 -0.19759 22 3PX -0.16933 -0.23197 0.28376 0.25719 -0.19292 23 3PY 0.25370 0.45451 -0.64354 -0.64948 0.08971 24 3PZ -0.39380 0.45487 0.66252 -0.05597 0.20520 25 4XX 0.02253 0.02450 -0.00100 -0.04546 0.00858 26 4YY -0.01616 -0.00379 -0.02833 0.01703 -0.00640 27 4ZZ -0.00169 -0.02142 0.02641 0.02658 -0.00918 28 4XY -0.00062 0.02102 -0.00261 -0.02251 0.01104 29 4XZ 0.00213 -0.00215 -0.01637 -0.00748 -0.01045 30 4YZ 0.05017 -0.05555 -0.00006 0.02724 -0.02501 31 3 C 1S 0.01329 0.00257 -0.01210 -0.01070 -0.00455 32 2S 0.02112 0.13455 0.15486 0.27145 -0.12700 33 2PX -0.05395 -0.03455 0.34002 0.02882 -0.08317 34 2PY 0.28862 0.10295 0.08677 0.12301 -0.03060 35 2PZ -0.04999 -0.55734 0.16222 0.18831 -0.06285 36 3S -0.25763 0.13572 -0.58203 -0.73591 0.49480 37 3PX 0.13899 -0.12668 -1.21167 -0.01476 0.14535 38 3PY -1.04232 0.00893 -0.02339 -0.13554 0.10990 39 3PZ -0.15883 1.25989 0.06859 -0.78496 0.23273 40 4XX 0.01100 -0.03175 -0.02419 -0.00883 0.00133 41 4YY -0.03198 0.02711 0.03337 0.01840 -0.01719 42 4ZZ 0.01940 0.03469 -0.01517 -0.00202 0.00396 43 4XY -0.00142 -0.00036 -0.01275 0.00436 -0.00288 44 4XZ -0.00291 -0.00952 0.01784 -0.00124 0.00677 45 4YZ 0.00549 0.04400 0.00464 -0.01691 0.00798 46 4 C 1S -0.00493 0.02119 0.00063 0.00547 -0.00248 47 2S 0.06883 0.08097 0.01307 0.05596 0.04221 48 2PX 0.04955 0.18924 -0.01341 0.01740 -0.02787 49 2PY -0.14851 0.13624 0.22731 -0.00298 -0.03283 50 2PZ -0.05473 -0.02903 -0.38723 -0.06971 -0.03313 51 3S -0.26787 0.14573 -0.07896 -0.35934 -0.14380 52 3PX -0.21869 -0.65383 -0.23030 0.01007 0.03168 53 3PY 0.45942 -0.14980 -1.04925 0.17425 0.05976 54 3PZ 0.30490 0.14130 1.30864 0.19074 -0.01512 55 4XX 0.00633 0.02777 0.04701 0.02605 0.00364 56 4YY -0.01690 0.00219 -0.01879 -0.00963 0.00600 57 4ZZ 0.01474 0.00979 -0.02142 -0.00796 -0.00603 58 4XY 0.04705 -0.00058 -0.00241 0.00566 -0.01020 59 4XZ 0.01873 -0.00567 -0.01296 0.00611 0.01202 60 4YZ -0.02498 -0.04251 -0.01030 -0.00551 -0.01625 61 5 C 1S -0.00493 0.02120 -0.00061 0.00547 -0.00248 62 2S 0.06877 0.08094 -0.01302 0.05609 0.04209 63 2PX 0.05017 0.18936 0.01355 0.01738 -0.02748 64 2PY 0.14848 -0.13636 0.22717 0.00292 0.03278 65 2PZ -0.05479 -0.02909 0.38744 -0.06999 -0.03267 66 3S -0.26775 0.14551 0.07833 -0.36019 -0.14373 67 3PX -0.22091 -0.65416 0.23020 0.01010 0.03054 68 3PY -0.46007 0.15029 -1.04918 -0.17369 -0.05944 69 3PZ 0.30553 0.14120 -1.30898 0.19123 -0.01642 70 4XX 0.00631 0.02779 -0.04699 0.02612 0.00362 71 4YY -0.01691 0.00216 0.01876 -0.00964 0.00598 72 4ZZ 0.01477 0.00981 0.02144 -0.00803 -0.00601 73 4XY -0.04706 0.00058 -0.00246 -0.00566 0.01019 74 4XZ 0.01875 -0.00566 0.01294 0.00613 0.01204 75 4YZ 0.02495 0.04250 -0.01037 0.00553 0.01624 76 6 C 1S 0.01329 0.00256 0.01209 -0.01072 -0.00455 77 2S 0.02108 0.13458 -0.15443 0.27155 -0.12704 78 2PX -0.05458 -0.03438 -0.34001 0.02900 -0.08326 79 2PY -0.28894 -0.10287 0.08666 -0.12300 0.03070 80 2PZ -0.05048 -0.55750 -0.16222 0.18869 -0.06304 81 3S -0.25886 0.13576 0.58098 -0.73521 0.49522 82 3PX 0.14002 -0.12705 1.21200 -0.01512 0.14575 83 3PY 1.04347 -0.00949 -0.02339 0.13479 -0.11042 84 3PZ -0.15836 1.26021 -0.06903 -0.78529 0.23366 85 4XX 0.01096 -0.03178 0.02417 -0.00886 0.00131 86 4YY -0.03195 0.02715 -0.03336 0.01843 -0.01718 87 4ZZ 0.01935 0.03468 0.01520 -0.00201 0.00397 88 4XY 0.00149 0.00036 -0.01275 -0.00433 0.00289 89 4XZ -0.00287 -0.00951 -0.01783 -0.00125 0.00679 90 4YZ -0.00552 -0.04402 0.00465 0.01692 -0.00800 91 7 H 1S -0.15945 -0.03621 -0.01148 0.02828 0.08473 92 2S 0.32051 -0.11170 0.43463 -0.21059 -0.17880 93 8 H 1S -0.15970 -0.03621 0.01122 0.02821 0.08473 94 2S 0.32041 -0.11161 -0.43469 -0.20920 -0.17871 95 9 H 1S -0.03201 0.13868 0.02178 0.04551 -0.05995 96 2S -0.43260 -0.05395 -0.10139 0.00552 0.03179 97 10 H 1S -0.05712 0.24697 0.19035 0.11695 0.02706 98 2S 0.20312 0.20519 -0.36121 -0.02020 -0.04409 99 11 H 1S -0.05703 0.24701 -0.19033 0.11723 0.02699 100 2S 0.20393 0.20516 0.36164 -0.02061 -0.04339 101 12 H 1S -0.03179 0.13879 -0.02174 0.04546 -0.05996 102 2S -0.43303 -0.05380 0.10168 0.00579 0.03201 103 13 H 1S 0.01830 0.08884 0.17686 -0.00388 -0.05365 104 2S 0.26094 0.15217 -0.54932 0.21751 0.07928 105 14 H 1S 0.01801 0.08879 -0.17647 -0.00356 -0.05383 106 2S 0.26065 0.15221 0.54915 0.21702 0.08020 107 15 C 1S -0.01025 -0.01308 -0.00005 -0.03635 0.04843 108 2S -0.06044 0.09780 -0.00014 -0.29431 0.17751 109 2PX 0.10436 -0.07451 -0.00019 -0.33812 -0.11350 110 2PY 0.00007 0.00000 0.00344 0.00000 -0.00001 111 2PZ 0.25449 -0.04914 -0.00010 -0.54478 -0.68777 112 3S 0.01745 -0.15511 0.00036 0.67862 -0.44937 113 3PX -0.65932 0.20872 0.00024 0.61411 0.35010 114 3PY -0.00023 0.00000 -0.07798 0.00001 -0.00003 115 3PZ -0.78226 0.14689 0.00034 1.32721 1.42315 116 4XX -0.05423 -0.01383 -0.00003 -0.05375 -0.04487 117 4YY -0.05374 0.03182 -0.00001 -0.02643 0.01357 118 4ZZ 0.06080 -0.01813 -0.00003 0.01014 0.11143 119 4XY 0.00001 0.00000 -0.01159 0.00001 0.00000 120 4XZ -0.11371 0.00883 -0.00003 -0.06837 -0.07688 121 4YZ 0.00000 0.00000 0.01395 0.00000 0.00001 122 16 C 1S 0.00483 -0.00631 0.00772 0.00231 -0.02182 123 2S -0.13165 0.14649 -0.06516 0.03754 0.01838 124 2PX 0.01035 0.16302 0.14951 0.09570 0.02938 125 2PY -0.02910 0.09329 -0.45791 -0.11391 0.01681 126 2PZ -0.02774 0.20275 -0.16788 -0.02367 -0.01222 127 3S 0.12434 0.23473 1.02567 -0.13439 0.06250 128 3PX 0.12563 -0.10717 -0.61650 -0.23489 -0.04067 129 3PY 0.12293 -0.32945 1.70506 0.30686 -0.11520 130 3PZ 0.06447 -0.18921 0.36379 0.14784 -0.05572 131 4XX -0.01206 -0.02359 -0.01200 0.02508 -0.04625 132 4YY -0.02145 0.03115 0.07972 -0.01747 0.01791 133 4ZZ 0.01807 0.00372 -0.02496 0.02679 -0.01482 134 4XY -0.07020 0.03948 0.00315 0.00065 0.00226 135 4XZ -0.02708 -0.02695 0.01686 -0.05693 0.05360 136 4YZ 0.05118 0.01246 -0.01768 0.02227 -0.02979 137 17 C 1S 0.00482 -0.00630 -0.00771 0.00231 -0.02182 138 2S -0.13244 0.14629 0.06513 0.03747 0.01827 139 2PX 0.01115 0.16321 -0.14944 0.09585 0.02931 140 2PY 0.03005 -0.09292 -0.45782 0.11451 -0.01715 141 2PZ -0.02756 0.20279 0.16799 -0.02400 -0.01181 142 3S 0.12902 0.23584 -1.02541 -0.13307 0.06169 143 3PX 0.12322 -0.10778 0.61640 -0.23573 -0.04007 144 3PY -0.12577 0.32843 1.70490 -0.30898 0.11695 145 3PZ 0.06555 -0.18906 -0.36369 0.14884 -0.05710 146 4XX -0.01212 -0.02361 0.01207 0.02508 -0.04624 147 4YY -0.02131 0.03121 -0.07975 -0.01737 0.01784 148 4ZZ 0.01803 0.00371 0.02498 0.02674 -0.01482 149 4XY 0.07015 -0.03949 0.00313 -0.00066 -0.00226 150 4XZ -0.02708 -0.02695 -0.01697 -0.05691 0.05360 151 4YZ -0.05116 -0.01246 -0.01774 -0.02224 0.02977 152 18 H 1S 0.33031 -0.14063 -0.00026 0.00760 0.76010 153 2S -0.03561 0.06881 -0.00019 -1.06752 -1.32091 154 19 H 1S 0.30468 0.03189 -0.15979 0.11626 -0.23295 155 2S -0.30956 -0.22601 0.76505 0.03659 0.12899 156 20 H 1S 0.30459 0.03191 0.16007 0.11595 -0.23283 157 2S -0.30863 -0.22569 -0.76531 0.03788 0.12770 158 21 H 1S -0.42929 -0.10616 -0.00042 -0.53926 -0.10146 159 2S -0.18977 0.23679 0.00041 1.03496 1.09256 160 22 O 1S -0.01075 0.00576 0.00411 0.00801 -0.00382 161 2S -0.03440 -0.02259 -0.03059 -0.18128 0.17801 162 2PX 0.04297 0.07620 0.01826 0.19275 -0.17595 163 2PY 0.16259 -0.08065 0.01315 -0.04391 0.02575 164 2PZ 0.07634 0.00938 0.00084 -0.07565 0.20058 165 3S 0.25818 -0.07795 0.13722 0.00537 -0.14743 166 3PX 0.05315 -0.11348 -0.10063 -0.26601 0.11924 167 3PY -0.19181 0.03877 -0.12389 0.23148 -0.13619 168 3PZ 0.04979 0.02483 0.02623 -0.06418 -0.31848 169 4XX -0.00693 0.00829 -0.01906 -0.04712 0.07344 170 4YY 0.02047 -0.01745 0.02962 -0.06175 0.06076 171 4ZZ -0.04606 -0.01044 -0.01719 -0.05518 0.03663 172 4XY -0.01372 0.00860 -0.03110 -0.02244 0.03530 173 4XZ 0.03089 -0.00709 -0.00348 0.03577 0.00757 174 4YZ 0.03913 -0.01437 0.01025 0.03355 0.02394 175 23 O 1S -0.01076 0.00576 -0.00410 0.00802 -0.00382 176 2S -0.03448 -0.02265 0.03028 -0.18133 0.17811 177 2PX 0.04282 0.07618 -0.01780 0.19274 -0.17598 178 2PY -0.16265 0.08064 0.01319 0.04389 -0.02575 179 2PZ 0.07633 0.00938 -0.00094 -0.07567 0.20050 180 3S 0.25940 -0.07767 -0.13717 0.00573 -0.14790 181 3PX 0.05363 -0.11345 0.10009 -0.26600 0.11921 182 3PY 0.19212 -0.03870 -0.12417 -0.23133 0.13605 183 3PZ 0.04945 0.02479 -0.02613 -0.06414 -0.31847 184 4XX -0.00696 0.00826 0.01897 -0.04714 0.07347 185 4YY 0.02049 -0.01744 -0.02972 -0.06173 0.06076 186 4ZZ -0.04611 -0.01046 0.01711 -0.05522 0.03667 187 4XY 0.01379 -0.00859 -0.03106 0.02249 -0.03533 188 4XZ 0.03083 -0.00710 0.00350 0.03576 0.00757 189 4YZ -0.03924 0.01435 0.01023 -0.03357 -0.02394 91 92 93 94 95 V V V V V Eigenvalues -- 0.83567 0.84783 0.84911 0.85913 0.86661 1 1 C 1S -0.01248 -0.01460 0.01489 0.00235 -0.02009 2 2S 0.25380 0.11400 0.04284 0.05267 0.19903 3 2PX 0.03021 -0.03126 0.33314 0.01711 -0.18898 4 2PY -0.35229 0.15552 -0.43288 -0.10236 0.09692 5 2PZ 0.04043 0.09155 -0.27479 -0.19323 0.45540 6 3S -1.50758 -0.56200 -1.45657 0.40840 0.16802 7 3PX -0.19912 0.12693 -1.39269 -0.03372 0.57378 8 3PY 0.79574 -0.34865 1.94658 0.34464 -0.59529 9 3PZ 0.26991 -0.13835 1.49136 0.24977 -1.43827 10 4XX 0.01682 0.01180 0.01011 -0.03516 0.01871 11 4YY -0.04398 0.00472 -0.06324 0.01880 0.03644 12 4ZZ 0.02809 -0.01563 0.01922 0.01813 -0.00624 13 4XY 0.00169 -0.00066 0.00845 0.02051 0.01833 14 4XZ -0.02265 0.01509 -0.00470 0.01953 0.03008 15 4YZ 0.00641 -0.00044 -0.00571 0.00659 -0.04850 16 2 C 1S 0.01253 -0.01430 -0.01518 0.00242 0.02009 17 2S -0.25398 0.11450 -0.04036 0.05268 -0.19904 18 2PX -0.03023 -0.02473 -0.33345 0.01817 0.18905 19 2PY -0.35185 -0.14793 -0.43589 0.10336 0.09683 20 2PZ -0.04065 0.08609 0.27617 -0.19494 -0.45514 21 3S 1.50877 -0.58830 1.44484 0.40333 -0.16961 22 3PX 0.19900 0.09938 1.39416 -0.03790 -0.57379 23 3PY 0.79480 0.31322 1.95309 -0.34962 -0.59498 24 3PZ -0.26940 -0.10877 -1.49269 0.25709 1.43856 25 4XX -0.01690 0.01198 -0.00993 -0.03515 -0.01868 26 4YY 0.04399 0.00361 0.06339 0.01862 -0.03643 27 4ZZ -0.02802 -0.01537 -0.01953 0.01814 0.00620 28 4XY 0.00167 0.00048 0.00840 -0.02049 0.01838 29 4XZ 0.02263 0.01512 0.00507 0.01948 -0.03006 30 4YZ 0.00641 0.00060 -0.00574 -0.00668 -0.04856 31 3 C 1S 0.01292 0.01200 0.00782 0.00056 0.02483 32 2S -0.06620 -0.00588 0.06925 0.09010 -0.23059 33 2PX -0.13266 0.14198 0.25176 0.02697 0.02277 34 2PY -0.00014 -0.17333 0.23936 0.04562 0.23486 35 2PZ 0.00510 -0.02194 -0.16242 0.01881 -0.12386 36 3S 0.32094 -0.19310 -1.44682 -0.05774 0.78238 37 3PX 0.48957 -0.30676 -1.40033 0.19706 -0.30445 38 3PY -0.28807 0.29103 -1.22099 0.00199 -0.25743 39 3PZ -0.74851 0.38496 0.49071 -0.32968 0.36099 40 4XX 0.03972 0.01096 0.01086 0.01113 -0.05055 41 4YY -0.04020 0.00991 0.00037 -0.00265 0.08246 42 4ZZ 0.01086 -0.00388 -0.03244 0.00412 -0.03976 43 4XY 0.00200 0.00922 0.03204 -0.01355 0.00919 44 4XZ -0.03137 0.00021 0.00021 -0.00559 0.00509 45 4YZ -0.00531 0.00708 0.00136 0.00993 0.04976 46 4 C 1S -0.00708 -0.00216 0.00893 0.01126 -0.00079 47 2S 0.15896 -0.23545 -0.11253 0.18774 -0.05358 48 2PX -0.38907 0.16801 0.00539 0.39013 -0.18653 49 2PY -0.22262 0.09598 0.18118 -0.04257 0.14438 50 2PZ -0.24070 0.31279 -0.14961 0.28248 -0.18859 51 3S -0.14512 0.87634 0.88138 -0.76285 0.07418 52 3PX 1.39324 -0.17805 -0.25810 -0.61999 0.42856 53 3PY 1.09185 -0.42719 -0.93456 0.32933 -0.51549 54 3PZ 0.41705 -0.46932 1.14461 -0.36746 0.85223 55 4XX -0.01272 -0.06129 -0.03355 -0.02704 0.00382 56 4YY 0.02649 -0.00697 -0.02139 0.00220 -0.01356 57 4ZZ 0.00690 0.03890 0.06781 0.05601 0.00068 58 4XY -0.00456 0.04186 0.00495 0.07055 -0.01468 59 4XZ -0.00587 -0.02762 -0.04361 0.02898 -0.00053 60 4YZ -0.00815 0.08278 0.00698 0.03928 0.00628 61 5 C 1S 0.00708 -0.00197 -0.00895 0.01128 0.00077 62 2S -0.15849 -0.23818 0.10807 0.18758 0.05331 63 2PX 0.38865 0.16851 -0.00125 0.39038 0.18593 64 2PY -0.22255 -0.10028 0.17922 0.04250 0.14415 65 2PZ 0.24009 0.30992 0.15639 0.28292 0.18830 66 3S 0.14344 0.89475 -0.86494 -0.76085 -0.07260 67 3PX -1.39261 -0.18538 0.25343 -0.62117 -0.42728 68 3PY 1.09140 0.44823 -0.92586 -0.32922 -0.51404 69 3PZ -0.41604 -0.44546 -1.15469 -0.36805 -0.85212 70 4XX 0.01281 -0.06191 0.03225 -0.02710 -0.00383 71 4YY -0.02646 -0.00742 0.02125 0.00222 0.01362 72 4ZZ -0.00697 0.04017 -0.06690 0.05611 -0.00076 73 4XY -0.00446 -0.04191 0.00396 -0.07055 -0.01462 74 4XZ 0.00592 -0.02853 0.04314 0.02884 0.00045 75 4YZ -0.00799 -0.08297 0.00523 -0.03934 0.00627 76 6 C 1S -0.01296 0.01216 -0.00758 0.00055 -0.02483 77 2S 0.06638 -0.00460 -0.06923 0.09029 0.23059 78 2PX 0.13244 0.14731 -0.24883 0.02735 -0.02273 79 2PY -0.00035 0.16802 0.24301 -0.04622 0.23548 80 2PZ -0.00490 -0.02497 0.16179 0.01904 0.12378 81 3S -0.32085 -0.22346 1.44288 -0.06206 -0.78238 82 3PX -0.48942 -0.33633 1.39455 0.19554 0.30386 83 3PY -0.28825 -0.26570 -1.22741 0.00190 -0.25911 84 3PZ 0.74738 0.39513 -0.48262 -0.33055 -0.35966 85 4XX -0.03974 0.01102 -0.01064 0.01121 0.05055 86 4YY 0.04020 0.01011 -0.00017 -0.00274 -0.08246 87 4ZZ -0.01087 -0.00463 0.03239 0.00406 0.03978 88 4XY 0.00202 -0.00989 0.03189 0.01348 0.00922 89 4XZ 0.03135 0.00033 -0.00022 -0.00557 -0.00511 90 4YZ -0.00529 -0.00712 0.00120 -0.00976 0.04976 91 7 H 1S -0.00714 -0.08738 0.17882 0.01217 -0.32301 92 2S -0.22468 0.34556 -1.41957 -0.26729 1.28264 93 8 H 1S 0.00743 -0.08412 -0.18066 0.01319 0.32308 94 2S 0.22384 0.31855 1.42563 -0.27306 -1.28260 95 9 H 1S -0.00291 -0.01870 0.15585 0.01219 0.27985 96 2S -0.03426 0.19168 -0.62503 0.04763 -0.68840 97 10 H 1S -0.05941 -0.34658 -0.12807 -0.17105 0.06940 98 2S -0.48264 0.33579 -0.10376 0.85417 -0.56245 99 11 H 1S 0.06003 -0.34879 0.12078 -0.17130 -0.06954 100 2S 0.48199 0.33397 0.11210 0.85508 0.56134 101 12 H 1S 0.00293 -0.01524 -0.15628 0.01230 -0.28006 102 2S 0.03429 0.17782 0.62952 0.04623 0.68958 103 13 H 1S 0.09474 0.28693 -0.15278 0.37603 -0.01506 104 2S -0.65294 -0.85452 -0.08186 -0.43515 -0.42650 105 14 H 1S -0.09533 0.28358 0.15933 0.37585 0.01461 106 2S 0.65468 -0.85539 0.06380 -0.43412 0.42674 107 15 C 1S 0.00001 -0.02388 -0.00020 0.02834 -0.00004 108 2S -0.00040 0.31686 0.00291 -0.59469 0.00104 109 2PX 0.00023 -0.19421 -0.00171 0.21555 -0.00038 110 2PY 0.00079 0.00003 -0.00219 -0.00001 -0.00928 111 2PZ 0.00043 -0.19953 -0.00188 -0.11630 0.00014 112 3S 0.00081 -0.61652 -0.00575 1.22622 -0.00219 113 3PX -0.00059 0.53273 0.00475 -0.50048 0.00090 114 3PY 0.00694 0.00095 -0.09536 0.00004 0.00533 115 3PZ -0.00072 0.29213 0.00291 0.49241 -0.00066 116 4XX 0.00010 -0.06519 -0.00056 0.07534 -0.00011 117 4YY -0.00007 0.06289 0.00055 -0.11127 0.00018 118 4ZZ -0.00006 0.01436 0.00013 -0.00163 0.00001 119 4XY 0.00330 -0.00010 0.01038 -0.00001 0.00181 120 4XZ 0.00010 -0.04604 -0.00040 0.02634 -0.00004 121 4YZ 0.00987 -0.00006 0.00672 0.00000 0.00534 122 16 C 1S -0.01141 0.01823 0.01141 -0.00753 0.00194 123 2S 0.20724 -0.10809 -0.01910 -0.17862 0.03751 124 2PX -0.03392 -0.28148 0.01350 0.14915 -0.06471 125 2PY -0.07592 0.17841 0.09969 -0.06843 0.29338 126 2PZ -0.43130 0.18301 0.21151 -0.07144 0.13764 127 3S 0.14276 0.27504 -0.02669 0.21710 -0.57195 128 3PX -0.25753 0.43845 0.07323 -0.38542 0.27823 129 3PY 0.86521 -0.36777 -0.06874 0.12782 -0.85362 130 3PZ 1.63517 -0.44120 -0.72465 0.25988 -0.42912 131 4XX 0.00631 -0.00569 -0.03311 0.03818 -0.01773 132 4YY 0.02540 0.00702 -0.00854 -0.02737 -0.03873 133 4ZZ 0.02274 -0.01072 0.03365 -0.01440 0.03354 134 4XY 0.00161 -0.00507 -0.01223 -0.00298 -0.01092 135 4XZ -0.01041 -0.01896 -0.00475 0.00249 -0.01683 136 4YZ -0.00335 0.01468 0.00919 0.03391 0.01814 137 17 C 1S 0.01139 0.01848 -0.01106 -0.00753 -0.00191 138 2S -0.20695 -0.10897 0.01673 -0.17889 -0.03685 139 2PX 0.03456 -0.28103 -0.01881 0.14937 0.06415 140 2PY -0.07544 -0.18053 0.09627 0.06907 0.29327 141 2PZ 0.43093 0.18825 -0.20804 -0.07155 -0.13763 142 3S -0.14366 0.27448 0.03238 0.21947 0.57078 143 3PX 0.25649 0.44032 -0.06527 -0.38641 -0.27718 144 3PY 0.86404 0.37073 -0.06159 -0.13050 -0.85350 145 3PZ -1.63424 -0.45972 0.71639 0.26031 0.42876 146 4XX -0.00626 -0.00638 0.03307 0.03817 0.01767 147 4YY -0.02543 0.00680 0.00864 -0.02726 0.03881 148 4ZZ -0.02268 -0.01010 -0.03391 -0.01443 -0.03352 149 4XY 0.00160 0.00532 -0.01217 0.00297 -0.01095 150 4XZ 0.01041 -0.01903 0.00444 0.00253 0.01684 151 4YZ -0.00333 -0.01486 0.00885 -0.03387 0.01824 152 18 H 1S -0.00032 -0.00158 0.00004 0.18047 -0.00025 153 2S 0.00052 -0.02541 -0.00035 -0.75950 0.00118 154 19 H 1S -0.01650 0.09560 0.22923 0.00674 0.23057 155 2S 1.13746 -0.47860 -0.52653 0.13452 -0.63602 156 20 H 1S 0.01649 0.10021 -0.22741 0.00652 -0.23066 157 2S -1.13642 -0.49186 0.51752 0.13555 0.63619 158 21 H 1S 0.00057 -0.40924 -0.00352 0.47383 -0.00074 159 2S -0.00137 0.92049 0.00828 -0.79021 0.00141 160 22 O 1S -0.00562 -0.00137 0.00253 0.00110 -0.00061 161 2S -0.05963 -0.08324 -0.04001 0.04963 0.06782 162 2PX 0.03270 0.06092 0.02065 -0.04891 0.04443 163 2PY -0.00378 -0.03298 -0.04207 0.02104 0.01544 164 2PZ 0.10951 0.02576 0.01509 0.00316 0.06113 165 3S 0.44804 0.32736 -0.10388 -0.32830 -0.21242 166 3PX 0.13631 -0.03256 -0.14014 -0.02742 -0.06196 167 3PY -0.10122 -0.06265 0.04436 0.04713 0.03196 168 3PZ -0.04440 -0.06626 -0.00084 -0.00482 -0.05707 169 4XX -0.01363 0.00701 -0.03780 -0.04695 0.01171 170 4YY -0.01386 -0.03611 -0.01564 0.05669 -0.00097 171 4ZZ -0.01916 -0.04041 0.01241 0.02842 0.03895 172 4XY -0.01600 0.01905 0.01346 -0.03676 0.01767 173 4XZ -0.00864 -0.01950 -0.00061 0.02890 -0.01102 174 4YZ -0.00544 0.02721 -0.01154 -0.00727 -0.01495 175 23 O 1S 0.00563 -0.00131 -0.00256 0.00110 0.00061 176 2S 0.05970 -0.08384 0.03869 0.04944 -0.06789 177 2PX -0.03274 0.06127 -0.01954 -0.04896 -0.04423 178 2PY -0.00381 0.03380 -0.04155 -0.02092 0.01549 179 2PZ -0.10983 0.02582 -0.01446 0.00307 -0.06105 180 3S -0.44869 0.32403 0.10949 -0.32776 0.21326 181 3PX -0.13630 -0.03576 0.13939 -0.02740 0.06191 182 3PY -0.10155 0.06153 0.04571 -0.04707 0.03205 183 3PZ 0.04486 -0.06617 -0.00050 -0.00477 0.05696 184 4XX 0.01357 0.00629 0.03792 -0.04703 -0.01155 185 4YY 0.01389 -0.03636 0.01509 0.05669 0.00081 186 4ZZ 0.01923 -0.04009 -0.01305 0.02835 -0.03899 187 4XY -0.01593 -0.01935 0.01311 0.03680 0.01754 188 4XZ 0.00868 -0.01950 0.00023 0.02890 0.01092 189 4YZ -0.00537 -0.02699 -0.01202 0.00725 -0.01497 96 97 98 99 100 V V V V V Eigenvalues -- 0.88232 0.88805 0.89108 0.89725 0.90402 1 1 C 1S -0.02137 -0.00680 0.00463 0.00554 -0.00763 2 2S 0.01132 0.10159 -0.14374 -0.02027 0.32311 3 2PX -0.21915 -0.07770 -0.06392 -0.00433 -0.19870 4 2PY 0.12659 -0.24833 -0.09338 0.08427 0.20398 5 2PZ 0.26863 0.38510 0.18954 -0.05491 0.36306 6 3S 0.25059 0.06387 1.07558 -0.75700 -0.90315 7 3PX 0.39099 0.32381 0.35932 0.05471 0.50405 8 3PY -0.19372 1.47978 0.48980 -0.66434 -0.63523 9 3PZ -0.87661 -2.04260 -1.23716 0.09710 -0.88011 10 4XX 0.02896 0.02088 -0.01246 -0.00048 0.02032 11 4YY -0.01099 -0.02737 -0.01762 -0.03670 0.00911 12 4ZZ -0.02057 0.03477 0.04448 0.02699 0.02661 13 4XY 0.03166 0.00489 0.00564 -0.06953 0.01817 14 4XZ -0.00050 -0.02677 -0.00986 -0.03469 0.04269 15 4YZ -0.07049 -0.02095 0.00326 0.04747 -0.04588 16 2 C 1S -0.02133 0.00682 -0.00471 0.00554 -0.00763 17 2S 0.01055 -0.10190 0.14384 -0.02009 0.32304 18 2PX -0.21913 0.07808 0.06330 -0.00409 -0.19868 19 2PY -0.12680 -0.24789 -0.09350 -0.08510 -0.20409 20 2PZ 0.26847 -0.38547 -0.18836 -0.05621 0.36294 21 3S 0.25465 -0.06248 -1.07271 -0.76048 -0.90291 22 3PX 0.39151 -0.32487 -0.35852 0.05323 0.50389 23 3PY 0.19477 1.47819 0.48794 0.66939 0.63590 24 3PZ -0.87741 2.04384 1.23423 0.10530 -0.87946 25 4XX 0.02889 -0.02090 0.01258 -0.00052 0.02031 26 4YY -0.01103 0.02740 0.01773 -0.03655 0.00910 27 4ZZ -0.02046 -0.03481 -0.04467 0.02676 0.02662 28 4XY -0.03164 0.00482 0.00529 0.06958 -0.01817 29 4XZ -0.00054 0.02678 0.00998 -0.03460 0.04268 30 4YZ 0.07041 -0.02098 0.00366 -0.04751 0.04589 31 3 C 1S 0.00060 0.01291 -0.01889 0.01041 0.01558 32 2S -0.13985 0.06876 0.36471 -0.13106 -0.01553 33 2PX -0.02534 0.20293 -0.00453 0.01542 -0.00089 34 2PY 0.21611 -0.08411 -0.56246 0.10708 0.24439 35 2PZ 0.08254 -0.18605 -0.22026 -0.06132 -0.01841 36 3S -0.17904 0.84716 -0.34291 0.35951 -0.09759 37 3PX 0.09559 -0.71796 -0.49718 -0.47080 -0.15731 38 3PY -0.76520 0.45482 1.66273 -0.41912 -0.79146 39 3PZ -0.45411 1.62349 1.10825 0.85686 0.22290 40 4XX -0.01890 0.01325 0.02535 0.01862 -0.00324 41 4YY 0.00721 0.00987 -0.06497 0.00373 0.03559 42 4ZZ -0.03126 0.01748 0.07999 -0.03182 -0.03983 43 4XY 0.02638 -0.00762 -0.02747 0.00934 0.00297 44 4XZ 0.02745 -0.03113 -0.00576 -0.02196 -0.03279 45 4YZ -0.01745 0.05797 0.04522 0.03374 -0.01632 46 4 C 1S 0.00606 -0.00290 0.00265 -0.02599 -0.00467 47 2S -0.41319 0.17306 0.01389 -0.02915 0.19124 48 2PX -0.10021 0.44444 -0.05133 -0.05747 0.11029 49 2PY 0.10045 0.11291 0.07044 -0.01930 -0.00372 50 2PZ 0.13728 0.23725 -0.33649 -0.04437 0.11723 51 3S 0.72222 -0.21566 -0.28270 0.75861 0.05640 52 3PX 0.09242 -1.51548 -0.07462 -0.08437 -0.37070 53 3PY -0.05412 -0.90311 -0.73472 -0.30747 -0.07366 54 3PZ -0.25263 -0.42161 1.16462 0.19809 -0.21889 55 4XX 0.01074 -0.03544 0.01373 -0.03488 -0.01978 56 4YY -0.07127 0.00135 -0.00131 0.03681 0.03706 57 4ZZ -0.00705 0.05814 -0.01595 -0.01896 0.02126 58 4XY -0.07032 0.02946 0.02374 -0.00850 -0.00993 59 4XZ 0.00603 -0.02381 0.02685 -0.03467 -0.04780 60 4YZ 0.00882 -0.00300 -0.03631 -0.05587 -0.01276 61 5 C 1S 0.00607 0.00292 -0.00253 -0.02600 -0.00466 62 2S -0.41322 -0.17256 -0.01537 -0.02945 0.19109 63 2PX -0.10069 -0.44436 0.05064 -0.05783 0.11018 64 2PY -0.10037 0.11311 0.06986 0.01997 0.00372 65 2PZ 0.13617 -0.23769 0.33672 -0.04308 0.11733 66 3S 0.72094 0.21373 0.28288 0.75977 0.05653 67 3PX 0.09403 1.51560 0.07630 -0.08163 -0.37006 68 3PY 0.05489 -0.90398 -0.73488 0.30190 0.07341 69 3PZ -0.24989 0.42213 -1.16597 0.19266 -0.21949 70 4XX 0.01080 0.03552 -0.01348 -0.03489 -0.01976 71 4YY -0.07126 -0.00135 0.00094 0.03680 0.03705 72 4ZZ -0.00714 -0.05813 0.01587 -0.01899 0.02123 73 4XY 0.07025 0.02938 0.02407 0.00863 0.00996 74 4XZ 0.00617 0.02391 -0.02671 -0.03472 -0.04780 75 4YZ -0.00873 -0.00300 -0.03648 0.05574 0.01277 76 6 C 1S 0.00050 -0.01293 0.01883 0.01046 0.01558 77 2S -0.13858 -0.06858 -0.36469 -0.13261 -0.01568 78 2PX -0.02555 -0.20305 0.00438 0.01491 -0.00088 79 2PY -0.21412 -0.08398 -0.56246 -0.10907 -0.24437 80 2PZ 0.08224 0.18594 0.22061 -0.06020 -0.01840 81 3S -0.18121 -0.84692 0.34119 0.36012 -0.09737 82 3PX 0.09533 0.71882 0.49912 -0.46655 -0.15711 83 3PY 0.75953 0.45408 1.66279 0.42533 0.79131 84 3PZ -0.45318 -1.62399 -1.11210 0.84944 0.22242 85 4XX -0.01879 -0.01329 -0.02549 0.01854 -0.00323 86 4YY 0.00692 -0.00988 0.06497 0.00393 0.03558 87 4ZZ -0.03098 -0.01739 -0.07994 -0.03214 -0.03984 88 4XY -0.02631 -0.00759 -0.02752 -0.00945 -0.00298 89 4XZ 0.02745 0.03114 0.00593 -0.02189 -0.03277 90 4YZ 0.01742 0.05802 0.04542 -0.03348 0.01633 91 7 H 1S -0.26155 -0.04366 -0.03400 0.31314 -0.18733 92 2S 0.83023 0.58259 0.29013 -0.08034 1.15487 93 8 H 1S -0.26136 0.04357 0.03196 0.31328 -0.18733 94 2S 0.82991 -0.58393 -0.28715 -0.08228 1.15469 95 9 H 1S 0.12113 0.00801 -0.34309 0.05310 0.27986 96 2S -0.58178 0.18648 1.46327 -0.38440 -0.70976 97 10 H 1S 0.29703 -0.27469 0.11442 -0.21157 -0.12979 98 2S -0.46945 1.08741 -0.31956 -0.02451 0.39459 99 11 H 1S 0.29745 0.27490 -0.11221 -0.21173 -0.12975 100 2S -0.47094 -1.08734 0.31686 -0.02445 0.39432 101 12 H 1S 0.11978 -0.00813 0.34313 0.05424 0.27988 102 2S -0.57647 -0.18576 -1.46302 -0.38975 -0.70975 103 13 H 1S 0.02966 -0.17688 0.02111 -0.32005 -0.10552 104 2S -0.29073 0.72324 -0.69494 0.23219 -0.16381 105 14 H 1S 0.02991 0.17717 -0.02026 -0.31993 -0.10547 106 2S -0.29293 -0.72278 0.69377 0.23441 -0.16367 107 15 C 1S 0.01459 -0.00001 0.00002 -0.00425 0.01177 108 2S -0.12143 0.00061 0.00151 -0.79107 -0.10184 109 2PX 0.00988 -0.00016 -0.00055 0.27497 0.06514 110 2PY -0.00003 -0.00341 0.00624 -0.00001 -0.00001 111 2PZ -0.20269 0.00025 0.00007 -0.15267 -0.02872 112 3S 0.15191 -0.00150 -0.00409 2.08170 0.36104 113 3PX -0.20531 0.00015 0.00022 -0.22272 0.15414 114 3PY 0.00011 -0.00906 -0.06145 -0.00010 0.00002 115 3PZ 0.74349 -0.00056 0.00068 0.09574 -0.05895 116 4XX 0.05564 -0.00002 0.00010 -0.02242 -0.01680 117 4YY -0.05519 0.00005 0.00002 -0.03573 0.01913 118 4ZZ -0.00944 0.00001 -0.00002 0.00220 0.02531 119 4XY -0.00002 -0.01255 0.00059 0.00000 0.00000 120 4XZ -0.00023 0.00001 0.00003 -0.01684 0.01494 121 4YZ 0.00002 0.00489 -0.00418 0.00000 0.00000 122 16 C 1S -0.00491 0.00325 0.00748 0.00913 -0.00625 123 2S -0.39768 0.14962 0.03093 -0.21429 0.36039 124 2PX 0.15076 -0.05271 0.00015 -0.14326 0.00943 125 2PY 0.14598 -0.11979 0.09799 0.13304 -0.16694 126 2PZ 0.23006 -0.23768 0.21023 0.18849 -0.25254 127 3S 0.96525 -0.20345 -0.52296 0.49865 -0.83114 128 3PX -0.19154 -0.11939 0.26658 0.34825 -0.10289 129 3PY -0.39758 0.54097 -0.67957 -0.25503 0.45273 130 3PZ -0.42851 0.83638 -0.78697 -0.44578 0.58998 131 4XX -0.03890 0.01946 -0.02130 -0.02177 0.02827 132 4YY -0.01884 0.02142 -0.02185 -0.01309 0.01990 133 4ZZ -0.00334 0.00287 0.02029 0.01898 0.00554 134 4XY -0.02730 0.00253 -0.00113 -0.04096 0.04940 135 4XZ 0.00388 -0.00815 -0.00966 -0.05607 0.00381 136 4YZ 0.05369 -0.00739 0.01589 0.01935 -0.05179 137 17 C 1S -0.00489 -0.00327 -0.00753 0.00908 -0.00625 138 2S -0.39774 -0.14887 -0.03112 -0.21453 0.36022 139 2PX 0.15083 0.05278 0.00085 -0.14320 0.00946 140 2PY -0.14620 -0.11944 0.09801 -0.13274 0.16695 141 2PZ 0.23087 0.23727 -0.21031 0.18780 -0.25248 142 3S 0.96394 0.20173 0.52384 0.50063 -0.83091 143 3PX -0.19073 0.11917 -0.26838 0.34756 -0.10275 144 3PY 0.39973 0.54019 -0.67916 0.25316 -0.45253 145 3PZ -0.43163 -0.83543 0.78737 -0.44330 0.58950 146 4XX -0.03896 -0.01940 0.02122 -0.02169 0.02826 147 4YY -0.01891 -0.02138 0.02188 -0.01303 0.01990 148 4ZZ -0.00332 -0.00289 -0.02037 0.01887 0.00551 149 4XY 0.02730 0.00246 -0.00122 0.04095 -0.04940 150 4XZ 0.00387 0.00823 0.00990 -0.05601 0.00383 151 4YZ -0.05373 -0.00729 0.01583 -0.01928 0.05179 152 18 H 1S 0.02093 -0.00015 -0.00048 0.23780 0.18571 153 2S -0.53318 0.00085 0.00102 -0.80027 -0.16596 154 19 H 1S 0.14567 -0.06562 0.15900 0.16413 -0.22142 155 2S -0.76120 0.78441 -0.69961 -0.68186 0.92298 156 20 H 1S 0.14602 0.06519 -0.15924 0.16330 -0.22154 157 2S -0.76368 -0.78265 0.69987 -0.67962 0.92269 158 21 H 1S 0.20672 -0.00022 -0.00013 0.16748 0.05304 159 2S -0.04387 0.00039 0.00134 -0.66463 -0.06477 160 22 O 1S -0.00654 -0.00312 0.00204 -0.00257 0.00884 161 2S 0.06961 0.01710 -0.01057 -0.22848 -0.02628 162 2PX -0.09036 0.06264 -0.00441 -0.03042 0.07712 163 2PY 0.07763 0.04299 -0.00068 -0.20593 -0.15546 164 2PZ -0.05061 0.08831 -0.01970 -0.09996 0.08492 165 3S -0.08897 0.10414 -0.19114 0.28740 -0.15896 166 3PX 0.06688 -0.00285 -0.08776 0.16532 -0.13358 167 3PY -0.21578 -0.11048 0.05336 0.26975 0.34770 168 3PZ 0.04549 -0.05062 0.02647 0.06649 -0.12713 169 4XX -0.00987 0.00656 -0.01071 -0.07688 -0.00316 170 4YY 0.06137 0.00887 -0.01527 -0.06125 -0.03348 171 4ZZ 0.00616 0.00334 0.01278 -0.09612 0.00735 172 4XY -0.01313 -0.01404 0.02016 -0.03744 0.00434 173 4XZ 0.02068 0.00263 0.01087 0.01821 -0.00748 174 4YZ -0.00500 -0.00706 -0.00358 0.03302 -0.01018 175 23 O 1S -0.00653 0.00313 -0.00205 -0.00257 0.00884 176 2S 0.06948 -0.01683 0.01166 -0.22847 -0.02630 177 2PX -0.09049 -0.06253 0.00431 -0.03052 0.07710 178 2PY -0.07751 0.04273 -0.00166 0.20596 0.15549 179 2PZ -0.05082 -0.08809 0.01997 -0.10010 0.08483 180 3S -0.08955 -0.10440 0.18984 0.28807 -0.15904 181 3PX 0.06665 0.00262 0.08732 0.16574 -0.13364 182 3PY 0.21542 -0.11025 0.05503 -0.26969 -0.34780 183 3PZ 0.04569 0.05050 -0.02662 0.06662 -0.12702 184 4XX -0.00992 -0.00642 0.01101 -0.07682 -0.00316 185 4YY 0.06131 -0.00884 0.01566 -0.06120 -0.03347 186 4ZZ 0.00615 -0.00320 -0.01239 -0.09619 0.00733 187 4XY 0.01307 -0.01411 0.02002 0.03751 -0.00434 188 4XZ 0.02072 -0.00268 -0.01089 0.01817 -0.00748 189 4YZ 0.00499 -0.00702 -0.00342 -0.03305 0.01017 101 102 103 104 105 V V V V V Eigenvalues -- 0.91950 0.95056 0.96227 0.97337 0.98559 1 1 C 1S -0.00330 -0.00177 -0.00183 -0.00021 0.01005 2 2S 0.29428 -0.23086 -0.13980 0.41408 0.47077 3 2PX 0.03946 0.13862 -0.05347 0.02766 0.07730 4 2PY 0.10525 -0.12465 0.19164 0.22535 -0.08734 5 2PZ 0.09027 -0.16171 -0.06443 -0.03416 0.06212 6 3S -0.45366 0.64513 0.56182 -1.29618 -2.00021 7 3PX -0.12649 -0.22394 -0.10700 -0.43696 0.07671 8 3PY 0.06209 0.26502 -1.00037 -1.98286 0.70108 9 3PZ -0.00043 0.25010 0.60256 1.16842 -0.52221 10 4XX 0.02940 -0.00714 -0.00574 0.01882 0.03157 11 4YY 0.04955 -0.02603 0.02118 0.03617 -0.00084 12 4ZZ -0.03563 0.00573 -0.02243 -0.00812 0.03675 13 4XY 0.03044 0.01271 0.01628 0.00656 -0.02414 14 4XZ 0.00681 -0.00225 0.02805 0.02087 -0.02833 15 4YZ -0.04625 0.02891 -0.00579 0.00983 0.03069 16 2 C 1S -0.00330 -0.00178 0.00183 0.00021 -0.01005 17 2S 0.29427 -0.23090 0.13986 -0.41408 -0.47077 18 2PX 0.03952 0.13852 0.05333 -0.02774 -0.07735 19 2PY -0.10534 0.12447 0.19156 0.22531 -0.08731 20 2PZ 0.09021 -0.16167 0.06448 0.03421 -0.06210 21 3S -0.45364 0.64537 -0.56230 1.29592 2.00088 22 3PX -0.12676 -0.22399 0.10740 0.43746 -0.07671 23 3PY -0.06169 -0.26386 -0.99993 -1.98251 0.70062 24 3PZ -0.00020 0.25047 -0.60274 -1.16865 0.52206 25 4XX 0.02942 -0.00713 0.00574 -0.01883 -0.03157 26 4YY 0.04954 -0.02601 -0.02119 -0.03617 0.00085 27 4ZZ -0.03565 0.00569 0.02246 0.00814 -0.03677 28 4XY -0.03044 -0.01272 0.01632 0.00658 -0.02417 29 4XZ 0.00680 -0.00222 -0.02804 -0.02085 0.02834 30 4YZ 0.04625 -0.02891 -0.00581 0.00981 0.03074 31 3 C 1S -0.00458 -0.00594 0.00522 -0.00838 -0.01181 32 2S 0.31128 -0.30326 0.01760 0.16819 -0.14192 33 2PX -0.04564 -0.04969 0.03406 0.02387 -0.00371 34 2PY -0.38751 0.27612 0.01881 -0.18980 0.04388 35 2PZ -0.07844 -0.00682 0.04940 0.27822 0.21107 36 3S -0.66447 0.84317 -0.48343 -1.70590 0.72623 37 3PX 0.17131 0.21597 -0.16207 0.24303 0.21448 38 3PY 0.80634 -0.34712 -0.13478 0.27451 -0.19038 39 3PZ -0.05339 -0.19633 -0.54668 -2.11705 -0.57514 40 4XX -0.00387 -0.03733 0.01879 0.07710 0.00590 41 4YY -0.02877 0.02240 0.00613 -0.01799 -0.05911 42 4ZZ 0.08431 -0.03670 -0.02271 -0.07330 0.02616 43 4XY -0.01546 0.00400 0.05135 0.04805 -0.02970 44 4XZ 0.01147 0.02585 -0.02627 0.02439 -0.00076 45 4YZ -0.01145 -0.00129 0.01510 0.02650 -0.02532 46 4 C 1S 0.01139 0.00822 -0.02506 0.00752 -0.00996 47 2S -0.21551 -0.39449 0.70394 -0.17487 0.18491 48 2PX -0.15055 -0.30693 0.19998 -0.04006 0.10961 49 2PY 0.00983 0.19609 -0.21205 -0.01801 -0.17256 50 2PZ -0.17908 0.19509 -0.25216 0.08235 -0.02702 51 3S 0.19491 0.80520 -1.64147 -0.02108 -0.49503 52 3PX 0.39651 0.58485 -0.11394 0.74177 -0.05464 53 3PY -0.03921 -0.16870 0.43236 0.55862 0.90897 54 3PZ 0.22462 -0.32040 0.75647 0.12947 -0.16120 55 4XX 0.03286 0.00026 -0.02846 -0.10920 0.03230 56 4YY -0.04090 -0.07181 0.04725 -0.00718 0.02121 57 4ZZ -0.01777 0.00941 0.04871 0.09484 -0.03779 58 4XY 0.00978 -0.00395 0.01982 0.01476 0.00560 59 4XZ 0.02097 0.03068 -0.06511 0.03667 0.00143 60 4YZ 0.03205 0.06575 -0.00839 0.02976 -0.01078 61 5 C 1S 0.01139 0.00821 0.02506 -0.00752 0.00997 62 2S -0.21548 -0.39452 -0.70437 0.17413 -0.18458 63 2PX -0.15054 -0.30684 -0.20022 0.03986 -0.10954 64 2PY -0.00983 -0.19616 -0.21217 -0.01814 -0.17253 65 2PZ -0.17934 0.19504 0.25207 -0.08225 0.02685 66 3S 0.19473 0.80528 1.64249 0.02281 0.49401 67 3PX 0.39635 0.58463 0.11430 -0.74152 0.05459 68 3PY 0.03940 0.16856 0.43276 0.55904 0.90865 69 3PZ 0.22585 -0.31972 -0.75625 -0.12950 0.16163 70 4XX 0.03283 0.00015 0.02839 0.10919 -0.03228 71 4YY -0.04088 -0.07177 -0.04730 0.00706 -0.02118 72 4ZZ -0.01775 0.00947 -0.04867 -0.09484 0.03781 73 4XY -0.00981 0.00392 0.01983 0.01478 0.00559 74 4XZ 0.02100 0.03069 0.06517 -0.03655 -0.00146 75 4YZ -0.03206 -0.06578 -0.00837 0.02977 -0.01079 76 6 C 1S -0.00459 -0.00595 -0.00522 0.00837 0.01181 77 2S 0.31158 -0.30308 -0.01774 -0.16828 0.14226 78 2PX -0.04565 -0.04959 -0.03403 -0.02378 0.00376 79 2PY 0.38764 -0.27600 0.01881 -0.18980 0.04402 80 2PZ -0.07834 -0.00673 -0.04939 -0.27827 -0.21100 81 3S -0.66569 0.84200 0.48360 1.70585 -0.72720 82 3PX 0.17102 0.21571 0.16180 -0.24361 -0.21436 83 3PY -0.80645 0.34716 -0.13461 0.27445 -0.19069 84 3PZ -0.05374 -0.19701 0.54694 2.11734 0.57443 85 4XX -0.00386 -0.03729 -0.01879 -0.07710 -0.00587 86 4YY -0.02879 0.02238 -0.00612 0.01801 0.05909 87 4ZZ 0.08432 -0.03672 0.02268 0.07326 -0.02613 88 4XY 0.01547 -0.00405 0.05136 0.04804 -0.02972 89 4XZ 0.01145 0.02586 0.02627 -0.02440 0.00076 90 4YZ 0.01143 0.00126 0.01509 0.02649 -0.02530 91 7 H 1S -0.28603 0.09426 -0.12564 -0.16347 0.17210 92 2S 0.34993 -0.49406 0.03144 0.39402 0.24639 93 8 H 1S -0.28604 0.09407 0.12570 0.16347 -0.17222 94 2S 0.34990 -0.49374 -0.03123 -0.39389 -0.24629 95 9 H 1S -0.29935 0.18710 0.04282 -0.08067 -0.08775 96 2S 0.93906 -0.59455 -0.14564 0.45990 0.00365 97 10 H 1S 0.15862 0.21093 -0.54818 -0.14267 -0.07344 98 2S -0.47299 -0.66939 0.93323 0.00476 0.35391 99 11 H 1S 0.15866 0.21075 0.54828 0.14290 0.07344 100 2S -0.47308 -0.66885 -0.93367 -0.00546 -0.35361 101 12 H 1S -0.29952 0.18694 -0.04289 0.08065 0.08767 102 2S 0.93948 -0.59430 0.14552 -0.46005 -0.00322 103 13 H 1S 0.10637 0.38368 0.32180 -0.45450 0.25610 104 2S 0.05734 -0.74665 -1.05341 0.37154 -0.51811 105 14 H 1S 0.10621 0.38333 -0.32171 0.45478 -0.25609 106 2S 0.05693 -0.74645 1.05316 -0.37223 0.51847 107 15 C 1S -0.00175 -0.00921 0.00000 0.00000 0.00000 108 2S -0.63046 -0.22677 0.00002 -0.00007 0.00009 109 2PX 0.31091 0.17997 -0.00003 0.00007 -0.00005 110 2PY 0.00000 -0.00004 0.05364 0.07030 -0.11001 111 2PZ -0.09718 0.10641 0.00000 -0.00003 -0.00001 112 3S 1.69421 0.75665 -0.00006 0.00027 -0.00030 113 3PX -0.24905 -0.10108 0.00006 0.00003 -0.00001 114 3PY -0.00001 0.00010 -0.19194 -0.09747 0.42782 115 3PZ 0.02694 -0.62192 0.00002 -0.00004 0.00011 116 4XX -0.03712 -0.07260 0.00001 -0.00003 0.00002 117 4YY -0.04323 0.02752 0.00000 0.00001 -0.00001 118 4ZZ 0.02589 0.02302 0.00000 0.00002 0.00000 119 4XY 0.00000 -0.00002 0.02465 0.05422 -0.03406 120 4XZ 0.00282 -0.00555 0.00000 0.00001 -0.00001 121 4YZ 0.00000 0.00000 0.00082 -0.03208 -0.04364 122 16 C 1S 0.00372 0.00230 0.00986 0.01329 -0.00074 123 2S 0.12460 0.24939 0.19012 -0.04702 -0.64289 124 2PX -0.09306 -0.15010 0.04024 0.05839 -0.02030 125 2PY -0.03904 -0.07760 0.07902 -0.05725 -0.05211 126 2PZ 0.04475 -0.06238 0.08619 0.00472 0.26748 127 3S -0.18177 -0.67253 -1.06307 0.19879 2.50806 128 3PX 0.15109 0.30294 0.07907 -0.63723 -0.40937 129 3PY 0.08813 0.29811 -0.66515 0.29482 0.62069 130 3PZ -0.02552 0.14331 -0.52798 0.19368 -0.72075 131 4XX 0.02842 0.00519 -0.00123 -0.01167 -0.00744 132 4YY -0.00142 0.00942 -0.00905 0.00977 0.00057 133 4ZZ 0.00308 0.00926 0.01371 0.01910 -0.02252 134 4XY 0.02314 -0.01128 -0.01149 -0.00042 0.00698 135 4XZ -0.02626 -0.01702 0.00278 0.01189 -0.01173 136 4YZ 0.01464 -0.07993 0.00316 0.00797 0.01047 137 17 C 1S 0.00373 0.00231 -0.00986 -0.01329 0.00073 138 2S 0.12457 0.24969 -0.19017 0.04718 0.64283 139 2PX -0.09302 -0.15005 -0.04025 -0.05848 0.02038 140 2PY 0.03909 0.07766 0.07902 -0.05718 -0.05213 141 2PZ 0.04487 -0.06250 -0.08625 -0.00466 -0.26753 142 3S -0.18131 -0.67356 1.06313 -0.19914 -2.50781 143 3PX 0.15077 0.30261 -0.07910 0.63739 0.40922 144 3PY -0.08848 -0.29814 -0.66515 0.29452 0.62084 145 3PZ -0.02561 0.14374 0.52807 -0.19369 0.72084 146 4XX 0.02841 0.00521 0.00122 0.01167 0.00745 147 4YY -0.00141 0.00943 0.00904 -0.00977 -0.00057 148 4ZZ 0.00310 0.00927 -0.01370 -0.01906 0.02250 149 4XY -0.02314 0.01129 -0.01148 -0.00045 0.00697 150 4XZ -0.02628 -0.01701 -0.00278 -0.01190 0.01173 151 4YZ -0.01465 0.07994 0.00316 0.00801 0.01044 152 18 H 1S 0.30397 0.15595 -0.00002 0.00007 -0.00002 153 2S -0.72404 0.04724 0.00003 -0.00011 0.00002 154 19 H 1S 0.01088 -0.15511 0.05321 0.17768 0.18521 155 2S 0.05182 0.57681 -0.43583 0.10258 -0.86954 156 20 H 1S 0.01109 -0.15513 -0.05319 -0.17768 -0.18519 157 2S 0.05168 0.57729 0.43580 -0.10228 0.86940 158 21 H 1S 0.18763 -0.03785 -0.00002 0.00003 0.00000 159 2S -0.64857 -0.38018 0.00006 -0.00007 0.00009 160 22 O 1S 0.00305 0.00299 0.00211 -0.00135 0.00232 161 2S -0.08000 -0.08931 -0.10182 -0.19498 0.21934 162 2PX 0.11504 0.02830 -0.01999 0.04357 0.05852 163 2PY -0.15134 -0.10380 -0.08887 -0.23637 0.06530 164 2PZ 0.04848 -0.02427 -0.11119 0.14184 0.32044 165 3S 0.01597 0.16720 0.02016 0.54831 -0.29820 166 3PX -0.06909 0.06688 -0.10288 -0.01619 0.03491 167 3PY 0.27604 0.22135 0.18427 0.29850 -0.15362 168 3PZ -0.05881 0.03327 0.16015 -0.23837 -0.59683 169 4XX -0.03934 0.01363 -0.04772 -0.07277 0.10711 170 4YY -0.02900 -0.06256 -0.02845 -0.02161 0.07286 171 4ZZ -0.02120 -0.03374 -0.02373 -0.07955 0.03749 172 4XY -0.02842 0.00123 0.01336 -0.00088 -0.01077 173 4XZ -0.00960 -0.01254 0.00891 -0.01056 -0.01984 174 4YZ 0.01981 0.01955 -0.00567 -0.00001 0.00771 175 23 O 1S 0.00305 0.00299 -0.00211 0.00136 -0.00232 176 2S -0.08007 -0.08950 0.10181 0.19495 -0.21932 177 2PX 0.11505 0.02830 0.01998 -0.04351 -0.05855 178 2PY 0.15138 0.10394 -0.08885 -0.23625 0.06523 179 2PZ 0.04854 -0.02429 0.11118 -0.14191 -0.32045 180 3S 0.01616 0.16763 -0.02018 -0.54829 0.29817 181 3PX -0.06907 0.06685 0.10288 0.01615 -0.03496 182 3PY -0.27603 -0.22154 0.18423 0.29825 -0.15346 183 3PZ -0.05893 0.03333 -0.16016 0.23844 0.59687 184 4XX -0.03936 0.01355 0.04771 0.07280 -0.10713 185 4YY -0.02903 -0.06260 0.02845 0.02157 -0.07283 186 4ZZ -0.02121 -0.03380 0.02372 0.07953 -0.03748 187 4XY 0.02841 -0.00124 0.01336 -0.00088 -0.01077 188 4XZ -0.00960 -0.01253 -0.00891 0.01055 0.01985 189 4YZ -0.01981 -0.01954 -0.00567 -0.00002 0.00772 106 107 108 109 110 V V V V V Eigenvalues -- 1.01134 1.05345 1.07616 1.12041 1.12969 1 1 C 1S 0.01225 -0.01782 -0.00088 -0.01790 -0.01863 2 2S 0.25338 -0.46967 -0.26354 -0.56940 -0.57907 3 2PX -0.10728 0.18213 0.03428 -0.01037 -0.01584 4 2PY -0.17242 -0.19591 0.00218 -0.03418 0.08311 5 2PZ 0.16643 0.01377 0.00173 0.08431 0.13584 6 3S -0.94740 1.63380 1.27554 2.12909 1.08283 7 3PX 0.47106 -0.43299 0.22179 0.13381 0.18823 8 3PY 1.85644 1.08463 0.14412 0.46772 -0.22554 9 3PZ -1.14222 0.23222 -0.57207 -0.77035 -0.74671 10 4XX -0.01238 0.01702 -0.00578 0.01737 0.06987 11 4YY -0.01804 -0.01079 -0.00343 -0.08721 -0.09313 12 4ZZ 0.06835 -0.06250 0.00049 0.00414 -0.03711 13 4XY -0.00525 0.08434 0.00271 -0.00965 -0.08913 14 4XZ -0.02144 0.00017 0.01906 0.01583 -0.02455 15 4YZ 0.00003 -0.00550 -0.00299 -0.06775 -0.03640 16 2 C 1S -0.01225 -0.01782 0.00087 -0.01790 -0.01862 17 2S -0.25328 -0.47001 0.26319 -0.56972 -0.57929 18 2PX 0.10729 0.18203 -0.03416 -0.01032 -0.01561 19 2PY -0.17240 0.19601 0.00231 0.03423 -0.08293 20 2PZ -0.16643 0.01387 -0.00173 0.08431 0.13574 21 3S 0.94712 1.63511 -1.27431 2.13067 1.08573 22 3PX -0.47133 -0.43211 -0.22206 0.13279 0.18602 23 3PY 1.85639 -1.08591 0.14334 -0.46788 0.22555 24 3PZ 1.14232 0.23021 0.57215 -0.76870 -0.74346 25 4XX 0.01238 0.01706 0.00579 0.01729 0.06966 26 4YY 0.01804 -0.01083 0.00342 -0.08723 -0.09312 27 4ZZ -0.06834 -0.06252 -0.00053 0.00417 -0.03694 28 4XY -0.00526 -0.08432 0.00266 0.00961 0.08906 29 4XZ 0.02145 0.00012 -0.01906 0.01593 -0.02434 30 4YZ 0.00003 0.00548 -0.00298 0.06785 0.03659 31 3 C 1S -0.00566 -0.00337 -0.01649 0.00760 0.00633 32 2S -0.48269 -0.25518 -0.05867 0.61519 0.39302 33 2PX 0.10997 0.03868 -0.11548 -0.14485 -0.00082 34 2PY 0.04364 0.00351 0.04984 -0.02584 -0.04814 35 2PZ -0.08666 0.12294 -0.12827 0.13268 0.02135 36 3S 1.94326 0.18226 0.89672 -2.09864 -1.58702 37 3PX -0.27109 0.33463 -0.10016 0.46170 -0.15472 38 3PY -0.15710 0.67690 0.28460 -0.41946 -0.55482 39 3PZ 1.00251 -0.89530 0.71258 -1.01367 -0.02042 40 4XX 0.01341 -0.09736 -0.04947 0.03102 0.08609 41 4YY -0.08138 0.08021 0.01173 0.03446 -0.00396 42 4ZZ 0.02777 -0.01446 0.01840 -0.01993 -0.03867 43 4XY -0.02209 0.03289 0.01680 -0.00435 0.06986 44 4XZ 0.02107 0.03611 -0.00034 -0.03609 -0.01525 45 4YZ -0.00761 -0.04068 0.00559 0.01064 0.01078 46 4 C 1S -0.00786 0.00179 0.00037 0.00452 -0.00749 47 2S -0.10833 0.30131 -0.00415 0.02726 -0.13443 48 2PX -0.05109 0.13010 -0.00559 0.11847 0.08291 49 2PY -0.00840 -0.01768 0.04178 -0.05594 -0.02281 50 2PZ 0.03563 -0.17467 -0.06268 0.13841 0.18892 51 3S 0.60020 -1.23062 -0.09741 -0.31030 0.70915 52 3PX 0.08923 0.17962 -0.07237 -0.32705 -0.46395 53 3PY 0.06850 0.11272 -0.38081 0.27697 -0.07439 54 3PZ -0.25820 0.08645 0.09188 -0.17406 -0.23299 55 4XX 0.01777 0.03250 0.00949 0.00155 -0.04834 56 4YY -0.00181 0.04878 -0.00450 -0.00916 -0.02338 57 4ZZ -0.03097 -0.04382 -0.01453 0.01679 0.05298 58 4XY -0.00477 -0.02493 -0.00663 0.01107 -0.03045 59 4XZ 0.00641 -0.06073 -0.00507 0.01927 -0.02582 60 4YZ -0.01708 0.09330 0.00054 -0.03594 -0.06474 61 5 C 1S 0.00787 0.00180 -0.00037 0.00446 -0.00762 62 2S 0.10866 0.30122 0.00422 0.02654 -0.13603 63 2PX 0.05112 0.13019 0.00567 0.11811 0.08230 64 2PY -0.00841 0.01757 0.04178 0.05592 0.02277 65 2PZ -0.03556 -0.17459 0.06262 0.13849 0.18884 66 3S -0.60086 -1.23019 0.09698 -0.30777 0.71402 67 3PX -0.08927 0.17900 0.07245 -0.32512 -0.46033 68 3PY 0.06834 -0.11204 -0.38079 -0.27675 0.07616 69 3PZ 0.25802 0.08648 -0.09198 -0.17433 -0.23279 70 4XX -0.01777 0.03254 -0.00946 0.00138 -0.04866 71 4YY 0.00186 0.04882 0.00452 -0.00920 -0.02348 72 4ZZ 0.03098 -0.04390 0.01448 0.01688 0.05314 73 4XY -0.00476 0.02497 -0.00663 -0.01106 0.03055 74 4XZ -0.00643 -0.06069 0.00502 0.01927 -0.02585 75 4YZ -0.01707 -0.09324 0.00048 0.03589 0.06464 76 6 C 1S 0.00566 -0.00338 0.01649 0.00760 0.00634 77 2S 0.48254 -0.25523 0.05854 0.61420 0.39129 78 2PX -0.10998 0.03868 0.11551 -0.14476 -0.00048 79 2PY 0.04351 -0.00374 0.04982 0.02622 0.04931 80 2PZ 0.08667 0.12285 0.12839 0.13253 0.02106 81 3S -1.94265 0.18415 -0.89689 -2.09770 -1.58688 82 3PX 0.27129 0.33429 0.10039 0.46090 -0.15685 83 3PY -0.15680 -0.67657 0.28440 0.41904 0.55181 84 3PZ -1.00257 -0.89381 -0.71314 -1.01347 -0.01963 85 4XX -0.01339 -0.09741 0.04940 0.03112 0.08629 86 4YY 0.08137 0.08018 -0.01167 0.03437 -0.00408 87 4ZZ -0.02779 -0.01440 -0.01840 -0.02004 -0.03886 88 4XY -0.02210 -0.03289 0.01680 0.00428 -0.07004 89 4XZ -0.02107 0.03605 0.00036 -0.03596 -0.01491 90 4YZ -0.00760 0.04070 0.00561 -0.01071 -0.01088 91 7 H 1S 0.04810 -0.31586 0.05798 0.01491 0.12074 92 2S 0.16497 -0.57642 -0.00098 -0.07555 0.11714 93 8 H 1S -0.04807 -0.31555 -0.05816 0.01407 0.11931 94 2S -0.16483 -0.57625 0.00061 -0.07621 0.11591 95 9 H 1S -0.12902 0.35156 0.02066 -0.06612 -0.18997 96 2S -0.19430 -0.08055 -0.07442 0.23483 0.12586 97 10 H 1S 0.00981 -0.14396 0.03352 0.06504 0.01746 98 2S -0.17952 0.22757 -0.11808 0.28476 0.22342 99 11 H 1S -0.00982 -0.14382 -0.03362 0.06449 0.01618 100 2S 0.17973 0.22755 0.11818 0.28377 0.22137 101 12 H 1S 0.12912 0.35143 -0.02043 -0.06616 -0.18957 102 2S 0.19401 -0.08090 0.07432 0.23497 0.12715 103 13 H 1S 0.11749 -0.15186 0.03938 0.04293 -0.02165 104 2S 0.05271 0.45508 -0.05966 -0.12364 -0.38611 105 14 H 1S -0.11751 -0.15200 -0.03951 0.04297 -0.02149 106 2S -0.05267 0.45550 0.05985 -0.12294 -0.38464 107 15 C 1S 0.00000 -0.00528 0.00000 0.05235 -0.05099 108 2S -0.00004 -0.08703 0.00005 0.81817 -0.78585 109 2PX -0.00003 0.22098 0.00009 0.16827 0.10893 110 2PY 0.16914 -0.00003 0.12326 0.00008 0.00015 111 2PZ -0.00004 -0.07482 0.00000 0.07337 0.00853 112 3S 0.00001 0.40719 -0.00003 -1.40399 1.65013 113 3PX 0.00008 -0.15075 -0.00011 -0.15867 -0.25150 114 3PY -0.56944 0.00009 -0.52679 -0.00019 0.00005 115 3PZ 0.00014 0.12849 -0.00002 -0.58012 -0.19281 116 4XX 0.00000 -0.08742 -0.00002 0.02819 -0.20965 117 4YY -0.00002 0.02556 0.00001 0.10919 -0.00381 118 4ZZ 0.00000 0.02369 0.00001 0.02921 0.03407 119 4XY 0.06237 0.00002 -0.05632 0.00006 0.00014 120 4XZ 0.00002 0.04279 0.00001 -0.07605 0.09097 121 4YZ 0.02634 0.00005 -0.19724 0.00005 0.00004 122 16 C 1S -0.01205 0.01974 0.00241 -0.01327 0.01069 123 2S -0.49443 0.16886 0.42431 0.10510 0.37624 124 2PX -0.01274 -0.02779 0.16502 0.02628 0.09759 125 2PY 0.02542 0.15424 0.10222 -0.06216 0.04517 126 2PZ 0.01013 0.22995 0.07962 0.09275 0.07933 127 3S 0.69358 0.09720 -2.26573 -0.04088 -0.18004 128 3PX 0.42210 -0.08950 0.12817 -0.24049 -0.05874 129 3PY -0.10796 -0.35114 -1.61301 0.25644 -0.35443 130 3PZ -0.65457 -0.37856 -1.17946 0.03182 -0.13477 131 4XX -0.05502 0.03035 0.06582 -0.09509 0.00075 132 4YY -0.01492 0.03872 -0.01312 0.00410 0.05310 133 4ZZ -0.04771 -0.03891 -0.05620 0.06808 -0.02812 134 4XY -0.00481 0.04592 0.03780 0.06905 0.03430 135 4XZ 0.09752 0.00821 0.02846 -0.02209 -0.02335 136 4YZ -0.02184 0.01032 -0.03334 0.02461 -0.07035 137 17 C 1S 0.01205 0.01974 -0.00240 -0.01326 0.01071 138 2S 0.49439 0.16911 -0.42426 0.10448 0.37470 139 2PX 0.01274 -0.02770 -0.16506 0.02604 0.09688 140 2PY 0.02545 -0.15421 0.10213 0.06258 -0.04441 141 2PZ -0.01017 0.22997 -0.07952 0.09290 0.07961 142 3S -0.69347 0.09620 2.26588 -0.03804 -0.17527 143 3PX -0.42215 -0.08942 -0.12831 -0.23974 -0.05554 144 3PY -0.10794 0.35161 -1.61279 -0.25844 0.35100 145 3PZ 0.65472 -0.37912 1.17934 0.03038 -0.13902 146 4XX 0.05505 0.03039 -0.06583 -0.09498 0.00094 147 4YY 0.01491 0.03873 0.01313 0.00412 0.05310 148 4ZZ 0.04770 -0.03895 0.05619 0.06799 -0.02837 149 4XY -0.00482 -0.04594 0.03776 -0.06905 -0.03431 150 4XZ -0.09752 0.00822 -0.02845 -0.02207 -0.02320 151 4YZ -0.02184 -0.01029 -0.03336 -0.02452 0.07055 152 18 H 1S -0.00002 0.09883 0.00004 0.20899 0.00252 153 2S -0.00006 -0.27749 -0.00001 0.53730 -0.37935 154 19 H 1S -0.13601 0.12898 -0.39387 0.13691 -0.11503 155 2S -0.41752 -0.44696 -0.30557 -0.03878 0.04156 156 20 H 1S 0.13596 0.12866 0.39398 0.13638 -0.11637 157 2S 0.41762 -0.44679 0.30527 -0.03872 0.04114 158 21 H 1S 0.00001 0.14554 0.00005 0.09510 -0.08854 159 2S 0.00006 -0.23287 -0.00010 0.08129 -0.55428 160 22 O 1S 0.01097 0.00403 -0.00323 0.00409 0.00960 161 2S -0.21408 0.13385 -0.26011 -0.02705 0.20268 162 2PX 0.08267 0.13816 0.24212 -0.17346 0.12439 163 2PY -0.31251 -0.04455 -0.12099 -0.28201 0.23574 164 2PZ -0.23530 0.04141 0.32219 -0.12930 -0.05330 165 3S 0.27838 -0.21638 0.26783 0.14225 -0.58449 166 3PX -0.35650 -0.13192 -0.57807 0.22593 -0.11780 167 3PY 0.54126 -0.01246 0.34050 0.45929 -0.36108 168 3PZ 0.39143 0.02102 -0.40832 0.32260 0.16109 169 4XX -0.10165 0.05196 -0.01142 0.00708 0.13803 170 4YY 0.00616 -0.00953 -0.06239 0.02036 -0.06407 171 4ZZ -0.09335 0.06536 -0.15920 -0.07785 0.11537 172 4XY -0.02737 0.03286 -0.01447 0.04614 0.01562 173 4XZ -0.03507 -0.03610 0.11676 -0.02201 -0.01781 174 4YZ 0.01414 0.00336 0.02749 0.00971 -0.00053 175 23 O 1S -0.01097 0.00403 0.00323 0.00410 0.00963 176 2S 0.21414 0.13377 0.26016 -0.02687 0.20317 177 2PX -0.08259 0.13828 -0.24204 -0.17359 0.12432 178 2PY -0.31256 0.04457 -0.12093 0.28164 -0.23648 179 2PZ 0.23532 0.04163 -0.32213 -0.12907 -0.05323 180 3S -0.27861 -0.21639 -0.26787 0.14133 -0.58728 181 3PX 0.35630 -0.13219 0.57799 0.22593 -0.11862 182 3PY 0.54127 0.01236 0.34047 -0.45857 0.36233 183 3PZ -0.39147 0.02075 0.40829 0.32227 0.16133 184 4XX 0.10165 0.05197 0.01145 0.00722 0.13832 185 4YY -0.00614 -0.00954 0.06237 0.02039 -0.06395 186 4ZZ 0.09339 0.06529 0.15922 -0.07783 0.11546 187 4XY -0.02735 -0.03286 -0.01450 -0.04613 -0.01557 188 4XZ 0.03507 -0.03604 -0.11678 -0.02190 -0.01765 189 4YZ 0.01415 -0.00338 0.02751 -0.00970 0.00059 111 112 113 114 115 V V V V V Eigenvalues -- 1.14031 1.14813 1.19961 1.20299 1.25152 1 1 C 1S -0.00075 0.01035 -0.00784 0.01092 0.00998 2 2S -0.12005 0.38190 -0.00098 0.34141 0.07774 3 2PX 0.04013 -0.06517 -0.01248 0.12725 0.09262 4 2PY -0.04151 0.05399 -0.03338 -0.07511 -0.02315 5 2PZ -0.00580 0.00930 -0.02685 -0.15336 -0.07798 6 3S 0.77032 -1.15651 0.17791 0.03858 -0.64720 7 3PX -0.52524 -0.06340 -0.14325 -0.26606 -0.17504 8 3PY 0.20992 -0.16368 0.29296 -0.74018 -0.15678 9 3PZ 0.72214 0.39609 0.21980 0.98351 0.52244 10 4XX -0.04344 -0.01561 -0.00095 -0.03699 -0.03399 11 4YY -0.00522 0.04669 0.01647 0.01081 0.04269 12 4ZZ 0.02907 0.01733 -0.03716 0.06281 0.01601 13 4XY 0.02922 0.05028 0.01007 -0.01468 -0.14153 14 4XZ 0.05655 -0.00737 -0.07813 0.01007 -0.02795 15 4YZ -0.04881 0.05243 -0.01000 -0.03747 -0.00605 16 2 C 1S 0.00068 0.01034 -0.00808 -0.01075 0.00991 17 2S 0.11758 0.38168 -0.00866 -0.34138 0.07625 18 2PX -0.04040 -0.06504 -0.01553 -0.12716 0.09272 19 2PY -0.04204 -0.05389 0.03161 -0.07607 0.02299 20 2PZ 0.00663 0.00924 -0.02327 0.15409 -0.07788 21 3S -0.76567 -1.15494 0.17652 -0.04247 -0.64480 22 3PX 0.52638 -0.06464 -0.13582 0.26988 -0.17652 23 3PY 0.21141 0.16322 -0.30896 -0.73250 0.15619 24 3PZ -0.72602 0.39808 0.19543 -0.98947 0.52334 25 4XX 0.04370 -0.01569 -0.00005 0.03708 -0.03391 26 4YY 0.00477 0.04667 0.01623 -0.01125 0.04271 27 4ZZ -0.02908 0.01738 -0.03862 -0.06199 0.01574 28 4XY 0.02957 -0.05035 -0.01036 -0.01456 0.14148 29 4XZ -0.05650 -0.00724 -0.07846 -0.00830 -0.02788 30 4YZ -0.04869 -0.05232 0.00905 -0.03768 0.00607 31 3 C 1S 0.00034 -0.03051 0.00094 0.01807 -0.02267 32 2S -0.48235 -0.55075 0.17920 0.14620 -0.44876 33 2PX 0.09359 -0.03411 -0.12437 -0.06214 0.09821 34 2PY -0.23636 -0.11076 -0.13402 -0.37633 0.02447 35 2PZ -0.07273 0.00469 -0.05182 -0.04283 0.00611 36 3S 0.30780 2.12443 -0.60314 -1.70234 0.84747 37 3PX -0.57853 0.31721 0.06251 0.53579 -0.73309 38 3PY 0.44663 0.55786 0.59180 1.78127 -0.18422 39 3PZ 0.24930 -0.07797 0.14891 0.07448 0.55826 40 4XX 0.05168 -0.02267 -0.10572 -0.06157 -0.02829 41 4YY -0.04503 -0.03278 0.08825 0.13495 -0.00643 42 4ZZ -0.04527 -0.00928 0.01587 -0.02808 -0.03850 43 4XY 0.04820 -0.02075 0.06523 0.00000 -0.01032 44 4XZ 0.07613 0.04114 0.01915 0.07242 -0.04155 45 4YZ 0.02992 0.00379 -0.00272 -0.06607 0.02945 46 4 C 1S -0.03029 0.02186 -0.02560 0.01316 -0.04969 47 2S -0.35240 0.37205 -0.41172 0.15495 -1.01095 48 2PX -0.15286 0.12475 0.10281 0.16731 0.18930 49 2PY -0.00312 -0.04696 -0.01603 -0.05163 -0.10150 50 2PZ -0.02797 -0.01092 -0.02805 -0.01940 -0.03565 51 3S 1.22047 -1.52822 0.93941 -1.47677 2.07779 52 3PX 0.84427 0.03102 -0.08606 -0.71261 -0.42330 53 3PY -0.28549 0.37118 -0.33365 -1.10600 -0.20825 54 3PZ 0.19071 -0.30367 -0.10001 -0.40798 0.15197 55 4XX -0.08633 0.00664 0.00658 0.07625 -0.05022 56 4YY -0.01135 0.03132 -0.03866 -0.01681 -0.08258 57 4ZZ 0.04051 0.02225 -0.03402 -0.04544 -0.02765 58 4XY -0.01961 -0.07477 -0.03813 -0.05544 0.01029 59 4XZ 0.00164 0.01787 -0.08416 0.00488 0.03987 60 4YZ 0.01179 0.01884 0.10186 0.04529 -0.05641 61 5 C 1S 0.03033 0.02179 -0.02586 -0.01250 -0.04972 62 2S 0.35294 0.37131 -0.41479 -0.14398 -1.01099 63 2PX 0.15362 0.12441 0.09909 -0.16974 0.18901 64 2PY -0.00286 0.04699 0.01483 -0.05207 0.10143 65 2PZ 0.02920 -0.01091 -0.02763 0.02025 -0.03544 66 3S -1.22149 -1.52577 0.97128 1.45222 2.08017 67 3PX -0.84693 0.03291 -0.07024 0.71411 -0.42223 68 3PY -0.28644 -0.37067 0.30806 -1.11390 0.20621 69 3PZ -0.19305 -0.30386 -0.09044 0.40940 0.15247 70 4XX 0.08612 0.00646 0.00495 -0.07626 -0.05035 71 4YY 0.01134 0.03130 -0.03821 0.01780 -0.08255 72 4ZZ -0.04016 0.02232 -0.03310 0.04622 -0.02753 73 4XY -0.01942 0.07482 0.03689 -0.05636 -0.01045 74 4XZ -0.00154 0.01789 -0.08424 -0.00306 0.03988 75 4YZ 0.01224 -0.01886 -0.10079 0.04751 0.05647 76 6 C 1S -0.00036 -0.03051 0.00054 -0.01806 -0.02270 77 2S 0.48364 -0.55184 0.17653 -0.14953 -0.44892 78 2PX -0.09373 -0.03397 -0.12310 0.06486 0.09827 79 2PY -0.23606 0.11130 0.12510 -0.37932 -0.02500 80 2PZ 0.07306 0.00457 -0.05069 0.04387 0.00612 81 3S -0.31283 2.12513 -0.56426 1.71451 0.84900 82 3PX 0.57902 0.31650 0.05116 -0.53644 -0.73425 83 3PY 0.44930 -0.55891 -0.55096 1.79491 0.18774 84 3PZ -0.25063 -0.07764 0.14666 -0.07784 0.55759 85 4XX -0.05119 -0.02258 -0.10437 0.06405 -0.02817 86 4YY 0.04494 -0.03286 0.08523 -0.13699 -0.00665 87 4ZZ 0.04498 -0.00938 0.01657 0.02781 -0.03848 88 4XY 0.04805 0.02066 -0.06516 0.00151 0.01039 89 4XZ -0.07626 0.04132 0.01736 -0.07277 -0.04168 90 4YZ 0.02982 -0.00384 0.00127 -0.06608 -0.02962 91 7 H 1S -0.36964 -0.07013 -0.13219 -0.06419 -0.01838 92 2S -0.32694 0.13729 -0.18910 -0.21381 -0.26561 93 8 H 1S 0.37022 -0.07099 -0.12995 0.06747 -0.01903 94 2S 0.32808 0.13643 -0.18335 0.21886 -0.26648 95 9 H 1S 0.02243 -0.10253 0.12102 0.54112 -0.11283 96 2S 0.16301 0.03403 0.28846 0.84953 -0.30846 97 10 H 1S -0.29767 0.06920 -0.17732 0.11678 -0.17671 98 2S -0.48276 0.29232 -0.06644 0.24832 -0.14667 99 11 H 1S 0.29816 0.06863 -0.17971 -0.11235 -0.17689 100 2S 0.48500 0.29132 -0.07169 -0.24608 -0.14695 101 12 H 1S -0.02363 -0.10243 0.10871 -0.54388 -0.11389 102 2S -0.16243 0.03443 0.26897 -0.85565 -0.30997 103 13 H 1S 0.00743 0.05970 -0.11641 0.17071 -0.16685 104 2S 0.29352 0.16088 -0.32486 0.09415 -0.35611 105 14 H 1S -0.00726 0.05982 -0.12038 -0.16784 -0.16712 106 2S -0.29507 0.16166 -0.32741 -0.08641 -0.35628 107 15 C 1S -0.00003 0.00536 -0.03740 0.00040 0.03727 108 2S -0.00043 0.08051 -0.59422 0.00623 0.59547 109 2PX 0.00047 0.04547 -0.08265 0.00093 -0.02462 110 2PY -0.08546 0.00007 0.00060 0.05382 0.00004 111 2PZ -0.00004 -0.04812 0.14551 -0.00161 -0.07812 112 3S 0.00096 -0.28345 1.68910 -0.01808 -1.71756 113 3PX -0.00068 -0.17353 -0.16478 0.00179 -0.00860 114 3PY 0.01203 -0.00003 -0.00337 -0.28549 0.00008 115 3PZ -0.00114 -0.44304 -0.52675 0.00579 0.40267 116 4XX -0.00056 -0.12855 0.07277 -0.00092 0.05272 117 4YY 0.00016 0.02214 -0.06309 0.00074 -0.03782 118 4ZZ 0.00022 0.09971 -0.04312 0.00048 0.04173 119 4XY -0.06630 0.00006 -0.00018 -0.01339 -0.00001 120 4XZ 0.00014 -0.03808 -0.13922 0.00163 -0.00369 121 4YZ -0.02378 0.00001 -0.00001 -0.00210 -0.00007 122 16 C 1S 0.00520 0.01875 0.00863 -0.00233 0.01885 123 2S -0.36839 0.18834 0.42472 -0.15797 0.48287 124 2PX -0.17533 0.01035 0.16516 -0.06226 0.21591 125 2PY -0.20091 0.00349 0.02087 0.12764 -0.09721 126 2PZ 0.08655 0.00367 -0.07647 -0.13044 -0.01920 127 3S 1.25895 0.01654 -1.12114 -0.59278 -0.80998 128 3PX 0.78822 -0.43551 0.21928 0.25210 -0.69406 129 3PY 0.93607 -0.09746 -0.00823 -0.78128 0.39557 130 3PZ -1.11330 0.10397 -0.26133 0.28886 0.27122 131 4XX 0.04985 0.04589 0.02232 -0.01391 0.10477 132 4YY -0.00064 0.00139 0.08765 -0.00987 0.00857 133 4ZZ -0.06026 0.03083 -0.11440 -0.00957 -0.03679 134 4XY 0.00087 -0.06573 -0.11768 0.02367 0.03202 135 4XZ 0.03225 -0.00412 -0.05328 0.05229 0.01889 136 4YZ -0.05468 -0.11569 0.00915 0.02828 0.08209 137 17 C 1S -0.00516 0.01877 0.00867 0.00211 0.01883 138 2S 0.36998 0.18752 0.42874 0.14759 0.48271 139 2PX 0.17555 0.00997 0.16672 0.05829 0.21607 140 2PY -0.20096 -0.00311 -0.01816 0.12796 0.09733 141 2PZ -0.08595 0.00374 -0.07350 0.13209 -0.01919 142 3S -1.25851 0.01924 -1.10906 0.61958 -0.80703 143 3PX -0.78984 -0.43413 0.21289 -0.25640 -0.69542 144 3PY 0.93718 0.09547 -0.00844 -0.78057 -0.39795 145 3PZ 1.11332 0.10223 -0.26687 -0.28292 0.27184 146 4XX -0.04999 0.04599 0.02260 0.01327 0.10462 147 4YY 0.00076 0.00138 0.08785 0.00785 0.00859 148 4ZZ 0.06047 0.03073 -0.11412 0.01224 -0.03665 149 4XY 0.00059 0.06573 0.11818 0.02104 -0.03196 150 4XZ -0.03236 -0.00404 -0.05452 -0.05106 0.01886 151 4YZ -0.05420 0.11579 -0.00857 0.02865 -0.08204 152 18 H 1S 0.00048 0.20197 -0.14654 0.00162 0.08956 153 2S -0.00023 -0.00276 -0.04576 0.00038 0.07183 154 19 H 1S -0.34209 0.03399 -0.17972 0.04061 0.08908 155 2S -0.10162 0.12944 0.29739 -0.13972 0.52816 156 20 H 1S 0.34215 0.03342 -0.18032 -0.03670 0.08932 157 2S 0.10174 0.12943 0.30057 0.13234 0.52869 158 21 H 1S -0.00002 -0.07469 -0.30365 0.00333 0.18733 159 2S -0.00082 0.00440 -0.38827 0.00412 0.39033 160 22 O 1S 0.00898 0.01451 -0.01740 0.00176 -0.00468 161 2S 0.11423 0.20089 -0.30259 0.06355 0.07052 162 2PX -0.03280 -0.04140 -0.33733 0.15861 0.16407 163 2PY 0.19461 0.02502 0.04918 -0.05797 -0.05316 164 2PZ 0.02476 -0.47681 -0.02133 -0.02993 -0.05153 165 3S -0.70877 -0.59122 0.72219 0.02064 0.08663 166 3PX -0.18316 -0.04967 0.87788 -0.28360 -0.39533 167 3PY -0.34243 0.01313 -0.07719 0.17396 0.05123 168 3PZ 0.03763 0.90220 -0.09454 0.13806 0.15840 169 4XX 0.07167 0.10884 -0.13971 0.02952 -0.05560 170 4YY 0.02402 0.02556 -0.03857 0.02753 0.05015 171 4ZZ 0.02309 0.04188 -0.07919 -0.01779 0.02734 172 4XY -0.01211 0.05388 -0.00829 -0.02291 -0.00475 173 4XZ 0.04913 -0.00480 0.04056 -0.03580 -0.03432 174 4YZ -0.01630 0.09890 0.05361 0.03823 0.03918 175 23 O 1S -0.00888 0.01453 -0.01743 -0.00135 -0.00470 176 2S -0.11274 0.20113 -0.30390 -0.05658 0.07026 177 2PX 0.03324 -0.04146 -0.34091 -0.15100 0.16420 178 2PY 0.19424 -0.02539 -0.05035 -0.05712 0.05313 179 2PZ -0.02615 -0.47673 -0.02070 0.03038 -0.05133 180 3S 0.70465 -0.59249 0.72171 -0.03772 0.08781 181 3PX 0.18214 -0.04997 0.88443 0.26368 -0.39542 182 3PY -0.34209 -0.01246 0.08082 0.17259 -0.05082 183 3PZ -0.03449 0.90223 -0.09765 -0.13585 0.15799 184 4XX -0.07073 0.10897 -0.14034 -0.02615 -0.05580 185 4YY -0.02414 0.02562 -0.03919 -0.02674 0.05007 186 4ZZ -0.02262 0.04194 -0.07874 0.01962 0.02738 187 4XY -0.01238 -0.05385 0.00773 -0.02309 0.00480 188 4XZ -0.04930 -0.00474 0.04134 0.03493 -0.03438 189 4YZ -0.01646 -0.09886 -0.05277 0.03950 -0.03907 116 117 118 119 120 V V V V V Eigenvalues -- 1.28998 1.31430 1.32934 1.39990 1.41503 1 1 C 1S 0.03113 -0.02927 0.00905 -0.00359 0.04953 2 2S 0.67261 -0.56234 0.32259 0.03708 0.90307 3 2PX -0.18860 0.05181 -0.03619 0.05430 0.12234 4 2PY -0.03641 -0.05306 -0.07038 -0.06916 0.02594 5 2PZ 0.04542 0.00429 -0.09298 0.00739 -0.07049 6 3S -1.59591 2.60186 -0.33259 0.51273 -5.14108 7 3PX 1.06427 -0.21179 -0.00230 -0.16847 -1.04420 8 3PY -0.11292 0.12620 0.20091 0.53441 2.77062 9 3PZ -1.10938 -0.28690 0.31110 0.08994 2.23169 10 4XX -0.05954 -0.00882 -0.14622 -0.06631 -0.11375 11 4YY 0.01016 -0.01271 0.05375 -0.02262 -0.01073 12 4ZZ 0.11221 -0.03872 0.07478 0.10882 0.15343 13 4XY 0.00803 -0.00972 0.00621 -0.10967 0.02327 14 4XZ -0.04927 0.01277 0.05169 0.19387 0.16036 15 4YZ 0.04926 -0.04455 -0.02242 -0.00906 0.02005 16 2 C 1S -0.03115 0.02926 0.00911 -0.00347 -0.04953 17 2S -0.67284 0.56185 0.32389 0.03931 -0.90285 18 2PX 0.18847 -0.05174 -0.03624 0.05449 -0.12235 19 2PY -0.03639 -0.05321 0.07031 0.06908 0.02599 20 2PZ -0.04529 -0.00416 -0.09306 0.00728 0.07039 21 3S 1.59702 -2.60165 -0.33869 0.49992 5.14178 22 3PX -1.06403 0.21185 -0.00250 -0.17045 1.04350 23 3PY -0.11358 0.12692 -0.20167 -0.54069 2.77052 24 3PZ 1.10868 0.28631 0.31292 0.09490 -2.23158 25 4XX 0.05961 0.00905 -0.14624 -0.06659 0.11372 26 4YY -0.01025 0.01264 0.05377 -0.02260 0.01067 27 4ZZ -0.11223 0.03858 0.07490 0.10917 -0.15334 28 4XY 0.00785 -0.00976 -0.00630 0.10959 0.02357 29 4XZ 0.04928 -0.01292 0.05170 0.19422 -0.16018 30 4YZ 0.04925 -0.04458 0.02237 0.00901 0.02020 31 3 C 1S 0.00271 0.00521 0.01338 0.00488 -0.00687 32 2S 0.03677 -0.26623 0.15227 0.06326 0.12612 33 2PX 0.00638 0.11130 -0.03427 -0.01705 -0.01390 34 2PY -0.04655 -0.05493 0.02067 -0.03433 0.07732 35 2PZ 0.03062 -0.07828 -0.00742 0.02842 -0.19217 36 3S 0.03372 0.98461 -0.49508 -0.11341 -2.03390 37 3PX 0.15725 -0.18362 -0.03401 0.40266 -0.52232 38 3PY 0.85844 0.42757 0.16418 0.50608 -1.92292 39 3PZ -0.01990 0.94142 0.22038 -0.51228 0.42015 40 4XX 0.02100 -0.00187 -0.06973 0.17012 -0.03982 41 4YY 0.03076 0.01246 0.03482 0.02011 -0.10293 42 4ZZ -0.03152 0.01549 0.02083 -0.18131 0.09061 43 4XY 0.07049 -0.04550 -0.09551 -0.10149 0.21602 44 4XZ 0.01314 0.04330 -0.06412 -0.11996 0.06569 45 4YZ -0.02545 -0.02119 0.02054 0.05698 -0.04065 46 4 C 1S -0.00223 0.01046 -0.02367 0.01802 -0.01162 47 2S -0.15547 0.22452 -0.47484 0.19954 -0.13333 48 2PX -0.01332 0.05943 0.04664 -0.11353 0.05472 49 2PY 0.01837 0.01180 -0.04036 0.04616 -0.00470 50 2PZ -0.13742 0.03601 -0.06036 -0.09431 0.16666 51 3S -0.07839 -0.78890 0.98306 -0.80175 1.66399 52 3PX 0.33923 -0.60549 -0.12100 0.40373 -1.03450 53 3PY -0.33778 -0.55997 -0.15517 0.11211 0.09495 54 3PZ 0.32079 -0.25748 0.20536 0.07708 -0.34429 55 4XX -0.05244 0.05329 0.02885 -0.14515 0.08962 56 4YY -0.01892 0.00324 -0.02687 0.03318 -0.00982 57 4ZZ 0.04475 -0.04366 -0.05758 0.12908 -0.07441 58 4XY -0.03375 -0.02309 0.08171 -0.06344 0.02824 59 4XZ -0.02050 0.01878 0.06611 0.05465 -0.08536 60 4YZ 0.01579 -0.00520 -0.02219 -0.16990 0.04766 61 5 C 1S 0.00229 -0.01042 -0.02367 0.01801 0.01167 62 2S 0.15670 -0.22385 -0.47498 0.19953 0.13399 63 2PX 0.01312 -0.05942 0.04657 -0.11346 -0.05502 64 2PY 0.01820 0.01179 0.04042 -0.04609 -0.00473 65 2PZ 0.13752 -0.03587 -0.06035 -0.09399 -0.16676 66 3S 0.07580 0.78755 0.98382 -0.79892 -1.66573 67 3PX -0.33874 0.60535 -0.12038 0.40207 1.03517 68 3PY -0.33783 -0.56043 0.15425 -0.11298 0.09435 69 3PZ -0.32144 0.25708 0.20561 0.07651 0.34482 70 4XX 0.05251 -0.05322 0.02876 -0.14502 -0.08992 71 4YY 0.01901 -0.00320 -0.02688 0.03308 0.00994 72 4ZZ -0.04473 0.04364 -0.05746 0.12910 0.07461 73 4XY -0.03373 -0.02304 -0.08178 0.06329 0.02816 74 4XZ 0.02044 -0.01892 0.06608 0.05442 0.08540 75 4YZ 0.01566 -0.00536 0.02216 0.16980 0.04792 76 6 C 1S -0.00268 -0.00525 0.01336 0.00485 0.00690 77 2S -0.03621 0.26593 0.15256 0.06344 -0.12581 78 2PX -0.00654 -0.11130 -0.03443 -0.01706 0.01383 79 2PY -0.04644 -0.05503 -0.02073 0.03403 0.07715 80 2PZ -0.03061 0.07825 -0.00739 0.02804 0.19216 81 3S -0.03496 -0.98334 -0.49723 -0.11727 2.03351 82 3PX -0.15626 0.18357 -0.03374 0.40183 0.52356 83 3PY 0.85781 0.42861 -0.16299 -0.50108 -1.92265 84 3PZ 0.01917 -0.94155 0.21873 -0.51216 -0.42101 85 4XX -0.02100 0.00189 -0.06969 0.17007 0.04008 86 4YY -0.03068 -0.01255 0.03478 0.01985 0.10289 87 4ZZ 0.03153 -0.01543 0.02076 -0.18114 -0.09080 88 4XY 0.07047 -0.04563 0.09537 0.10104 0.21612 89 4XZ -0.01308 -0.04317 -0.06418 -0.11976 -0.06583 90 4YZ -0.02542 -0.02114 -0.02058 -0.05692 -0.04077 91 7 H 1S 0.44704 -0.19645 -0.05023 -0.14846 -0.38540 92 2S 0.73879 -0.30932 -0.06929 -0.15420 -0.72769 93 8 H 1S -0.44707 0.19667 -0.05017 -0.14924 0.38539 94 2S -0.73849 0.30953 -0.06925 -0.15562 0.72761 95 9 H 1S 0.23829 0.03799 0.16177 0.15290 -0.25617 96 2S 0.29072 -0.01396 0.04437 0.21609 -0.48500 97 10 H 1S -0.08380 0.14739 -0.10323 0.09518 0.10455 98 2S -0.22114 0.20844 -0.16654 -0.15213 0.24685 99 11 H 1S 0.08400 -0.14721 -0.10332 0.09541 -0.10427 100 2S 0.22141 -0.20808 -0.16675 -0.15160 -0.24709 101 12 H 1S -0.23809 -0.03840 0.16163 0.15215 0.25646 102 2S -0.29017 0.01356 0.04425 0.21471 0.48491 103 13 H 1S -0.02909 0.07110 -0.08831 0.10185 0.19949 104 2S -0.03005 -0.04824 -0.03605 0.18932 0.32933 105 14 H 1S 0.02923 -0.07101 -0.08844 0.10213 -0.19915 106 2S 0.03028 0.04831 -0.03598 0.18982 -0.32883 107 15 C 1S -0.00004 0.00003 -0.02263 -0.01887 -0.00001 108 2S -0.00065 0.00059 -0.45104 -0.20938 -0.00008 109 2PX -0.00004 -0.00004 0.11654 0.01172 0.00005 110 2PY 0.06334 0.20276 0.00016 0.00006 0.01396 111 2PZ 0.00005 0.00000 0.00358 0.00148 0.00003 112 3S 0.00178 -0.00162 1.47812 0.84457 0.00044 113 3PX 0.00011 0.00006 -0.16308 0.00626 -0.00026 114 3PY 0.55523 1.21965 0.00097 0.00006 0.18481 115 3PZ -0.00024 0.00021 -0.36988 -0.17752 -0.00052 116 4XX -0.00003 0.00018 -0.23565 0.00788 -0.00006 117 4YY 0.00001 -0.00012 0.17135 -0.04021 -0.00004 118 4ZZ -0.00004 -0.00001 0.03104 0.03382 0.00011 119 4XY 0.03137 0.13710 0.00014 0.00001 0.02981 120 4XZ 0.00001 -0.00012 0.13746 -0.10839 -0.00014 121 4YZ -0.13804 -0.15968 -0.00007 0.00001 -0.02519 122 16 C 1S 0.02562 0.00953 -0.00970 -0.00084 0.01111 123 2S 0.35214 -0.21803 -0.22806 -0.05572 0.43029 124 2PX -0.03980 -0.04204 -0.06783 -0.08551 0.15563 125 2PY -0.01672 -0.00718 0.03190 0.04347 -0.06699 126 2PZ 0.11189 -0.13190 -0.11020 0.07873 0.05167 127 3S -1.89659 0.80924 0.30404 0.12225 -1.17109 128 3PX 0.59149 -0.81666 -0.07536 0.22854 -0.18334 129 3PY -1.30816 -0.56171 -0.00464 -0.15249 -0.37623 130 3PZ -0.67803 1.35764 0.26711 -0.21918 -0.27984 131 4XX 0.12558 0.07889 -0.15444 0.20385 -0.06878 132 4YY -0.01032 -0.00530 0.00758 0.02280 -0.01302 133 4ZZ -0.09126 -0.00605 0.08740 -0.24582 0.07994 134 4XY 0.02489 0.01090 0.24779 0.05576 0.02268 135 4XZ -0.04612 -0.02121 0.11899 0.01127 -0.06142 136 4YZ 0.00471 0.00068 0.02421 0.07457 0.00741 137 17 C 1S -0.02563 -0.00952 -0.00971 -0.00082 -0.01113 138 2S -0.35256 0.21845 -0.22749 -0.05480 -0.43085 139 2PX 0.03961 0.04223 -0.06768 -0.08519 -0.15602 140 2PY -0.01688 -0.00705 -0.03191 -0.04328 -0.06703 141 2PZ -0.11189 0.13205 -0.10995 0.07896 -0.05169 142 3S 1.89693 -0.80973 0.30223 0.12017 1.17227 143 3PX -0.59048 0.81632 -0.07438 0.22848 0.18370 144 3PY -1.30764 -0.56204 0.00410 0.15250 -0.37589 145 3PZ 0.67748 -1.35777 0.26498 -0.22051 0.27989 146 4XX -0.12573 -0.07872 -0.15457 0.20367 0.06941 147 4YY 0.01036 0.00528 0.00761 0.02278 0.01299 148 4ZZ 0.09127 0.00599 0.08743 -0.24563 -0.08057 149 4XY 0.02494 0.01121 -0.24780 -0.05580 0.02205 150 4XZ 0.04608 0.02105 0.11898 0.01116 0.06163 151 4YZ 0.00481 0.00069 -0.02423 -0.07458 0.00693 152 18 H 1S -0.00014 0.00006 -0.00085 -0.07498 0.00001 153 2S -0.00014 0.00019 -0.13076 -0.10653 0.00003 154 19 H 1S -0.19114 0.11338 0.10672 -0.01367 -0.02718 155 2S -0.28873 0.20237 0.01926 -0.17481 -0.02198 156 20 H 1S 0.19098 -0.11345 0.10656 -0.01378 0.02714 157 2S 0.28813 -0.20224 0.01890 -0.17497 0.02172 158 21 H 1S -0.00021 0.00018 -0.15801 -0.12185 -0.00016 159 2S -0.00030 0.00034 -0.42781 -0.09764 -0.00019 160 22 O 1S 0.01587 0.00313 0.02313 0.00412 0.00571 161 2S 0.08201 0.05064 0.16112 0.02996 0.03204 162 2PX -0.29830 -0.40032 -0.13429 -0.09171 -0.05726 163 2PY -0.01132 -0.20432 0.03452 0.00211 -0.00030 164 2PZ -0.07424 0.22291 -0.06880 -0.01146 0.00960 165 3S -0.80772 0.25376 -0.83281 -0.12446 -0.28223 166 3PX 0.54264 1.41896 0.30986 0.27708 0.10560 167 3PY 0.26495 0.56950 0.09612 0.04479 0.07871 168 3PZ 0.05124 -0.70376 0.10742 0.09015 -0.02491 169 4XX 0.09918 0.02051 0.20355 -0.15970 -0.04843 170 4YY 0.03555 0.10557 -0.14797 0.01983 0.02453 171 4ZZ -0.03108 -0.08112 0.14079 0.16707 0.06240 172 4XY 0.07214 0.05387 0.10631 0.07781 0.06263 173 4XZ 0.09988 -0.01082 0.03845 -0.05984 0.01866 174 4YZ 0.03431 0.00588 -0.09227 0.11407 0.03461 175 23 O 1S -0.01588 -0.00316 0.02311 0.00413 -0.00569 176 2S -0.08230 -0.05077 0.16083 0.02993 -0.03192 177 2PX 0.29797 0.40057 -0.13375 -0.09171 0.05701 178 2PY -0.01147 -0.20421 -0.03488 -0.00224 -0.00034 179 2PZ 0.07440 -0.22288 -0.06912 -0.01154 -0.00983 180 3S 0.80802 -0.25277 -0.83271 -0.12503 0.28159 181 3PX -0.54169 -1.41957 0.30780 0.27675 -0.10513 182 3PY 0.26515 0.56951 -0.09515 -0.04453 0.07870 183 3PZ -0.05178 0.70383 0.10846 0.09040 0.02581 184 4XX -0.09917 -0.02075 0.20349 -0.15982 0.04794 185 4YY -0.03570 -0.10531 -0.14821 0.01978 -0.02457 186 4ZZ 0.03104 0.08090 0.14085 0.16726 -0.06172 187 4XY 0.07214 0.05401 -0.10627 -0.07793 0.06232 188 4XZ -0.09980 0.01074 0.03855 -0.05976 -0.01884 189 4YZ 0.03440 0.00575 0.09222 -0.11413 0.03426 121 122 123 124 125 V V V V V Eigenvalues -- 1.44139 1.46297 1.48672 1.53314 1.56393 1 1 C 1S -0.00266 0.00162 -0.00073 0.00375 -0.00230 2 2S -0.00521 -0.17460 -0.16654 -0.13244 0.11633 3 2PX 0.07819 -0.07068 0.03921 0.04426 -0.05908 4 2PY -0.04393 0.08792 0.00472 0.07031 -0.02257 5 2PZ 0.03099 0.13657 0.06151 0.19854 -0.01870 6 3S 0.38073 -0.40470 0.87294 -0.51735 0.51625 7 3PX -0.17790 0.07262 0.38879 0.20639 0.36376 8 3PY 0.41913 -0.51548 -0.28401 -0.59070 -0.27605 9 3PZ 0.15179 -0.20497 -0.86990 -0.27067 -0.38793 10 4XX -0.14199 -0.03449 -0.01580 -0.09019 -0.08207 11 4YY 0.01129 0.00710 -0.00376 -0.06484 -0.00014 12 4ZZ 0.14472 0.02638 0.04307 0.18483 0.05820 13 4XY -0.04863 -0.24119 -0.02027 0.40925 -0.02209 14 4XZ 0.18518 0.06332 0.10526 0.04766 -0.03170 15 4YZ 0.05618 -0.00900 0.02365 0.26787 -0.01035 16 2 C 1S -0.00273 0.00162 0.00073 0.00375 0.00230 17 2S -0.00645 -0.17434 0.16652 -0.13247 -0.11616 18 2PX 0.07796 -0.07063 -0.03919 0.04428 0.05911 19 2PY 0.04397 -0.08792 0.00474 -0.07031 -0.02246 20 2PZ 0.03110 0.13647 -0.06155 0.19850 0.01857 21 3S 0.38809 -0.40544 -0.87274 -0.51766 -0.51576 22 3PX -0.17610 0.07204 -0.38872 0.20584 -0.36396 23 3PY -0.41494 0.51459 -0.28432 0.59097 -0.27681 24 3PZ 0.14836 -0.20419 0.86990 -0.26988 0.38815 25 4XX -0.14184 -0.03458 0.01590 -0.08996 0.08207 26 4YY 0.01133 0.00718 0.00373 -0.06492 0.00013 27 4ZZ 0.14449 0.02638 -0.04313 0.18469 -0.05820 28 4XY 0.04860 0.24115 -0.02036 -0.40933 -0.02187 29 4XZ 0.18497 0.06331 -0.10534 0.04761 0.03177 30 4YZ -0.05613 0.00903 0.02362 -0.26785 -0.01017 31 3 C 1S -0.01079 -0.04231 -0.00029 -0.01462 -0.02191 32 2S -0.09050 -0.48600 0.14076 -0.06234 -0.41637 33 2PX 0.03344 0.06886 -0.13451 0.03967 0.07301 34 2PY -0.08527 0.04519 -0.02388 0.03546 -0.06152 35 2PZ 0.06325 0.06743 -0.02464 0.01702 0.04955 36 3S 0.16214 1.73992 0.22077 0.14569 1.51109 37 3PX 0.13875 0.09204 0.04188 -0.67299 0.29128 38 3PY 0.34995 -0.33623 0.46163 -0.53983 0.83615 39 3PZ -0.42275 -0.09801 0.35610 0.51676 -0.25096 40 4XX 0.04854 -0.13950 -0.10986 -0.02561 0.00821 41 4YY 0.08140 0.01966 0.02668 -0.00025 0.01449 42 4ZZ -0.14005 0.07055 0.06685 0.01358 0.00643 43 4XY -0.13838 -0.18340 0.12818 -0.03941 -0.08370 44 4XZ -0.10007 -0.10614 0.06128 0.05451 0.08726 45 4YZ 0.01118 -0.16329 0.02038 0.03366 -0.07279 46 4 C 1S 0.00349 0.03314 -0.01577 -0.01334 0.03623 47 2S -0.11498 0.38851 -0.20413 -0.17942 0.45632 48 2PX 0.07363 0.02899 -0.01030 -0.04527 0.07828 49 2PY -0.04553 0.03213 0.00601 -0.05146 -0.04417 50 2PZ -0.06987 0.03212 -0.05650 0.09618 0.00776 51 3S -0.29968 -1.21855 0.52074 0.88385 -2.30623 52 3PX 0.06946 0.05416 0.12671 -0.23096 -0.02718 53 3PY 0.16022 0.32916 -0.15368 -0.14700 -0.25781 54 3PZ 0.04661 -0.26518 0.23759 0.04795 -0.35567 55 4XX -0.05390 0.20153 -0.01906 -0.00381 0.06816 56 4YY 0.00680 0.03580 -0.01413 0.05405 -0.00588 57 4ZZ 0.05474 -0.19883 0.00886 -0.05605 -0.03926 58 4XY -0.08469 0.17023 -0.01878 0.15775 -0.02865 59 4XZ 0.03508 -0.03495 -0.02771 0.13541 0.05157 60 4YZ -0.06339 0.19537 0.03708 -0.05813 0.03343 61 5 C 1S 0.00351 0.03314 0.01575 -0.01337 -0.03623 62 2S -0.11478 0.38840 0.20395 -0.17988 -0.45625 63 2PX 0.07349 0.02908 0.01029 -0.04532 -0.07832 64 2PY 0.04554 -0.03213 0.00599 0.05140 -0.04419 65 2PZ -0.07017 0.03215 0.05653 0.09616 -0.00789 66 3S -0.30225 -1.21810 -0.51998 0.88585 2.30582 67 3PX 0.07147 0.05342 -0.12681 -0.23117 0.02724 68 3PY -0.16032 -0.32874 -0.15331 0.14675 -0.25792 69 3PZ 0.04735 -0.26541 -0.23766 0.04799 0.35564 70 4XX -0.05411 0.20155 0.01894 -0.00398 -0.06814 71 4YY 0.00678 0.03593 0.01410 0.05404 0.00586 72 4ZZ 0.05496 -0.19897 -0.00873 -0.05590 0.03926 73 4XY 0.08469 -0.17021 -0.01870 -0.15779 -0.02865 74 4XZ 0.03520 -0.03486 0.02770 0.13539 -0.05161 75 4YZ 0.06345 -0.19531 0.03716 0.05823 0.03338 76 6 C 1S -0.01080 -0.04231 0.00032 -0.01459 0.02194 77 2S -0.09084 -0.48615 -0.14054 -0.06202 0.41672 78 2PX 0.03342 0.06894 0.13450 0.03963 -0.07306 79 2PY 0.08538 -0.04509 -0.02380 -0.03544 -0.06147 80 2PZ 0.06355 0.06739 0.02461 0.01697 -0.04961 81 3S 0.16571 1.73939 -0.22181 0.14400 -1.51204 82 3PX 0.13962 0.09163 -0.04204 -0.67330 -0.29078 83 3PY -0.35277 0.33623 0.46139 0.54010 0.83543 84 3PZ -0.42373 -0.09733 -0.35586 0.51677 0.25075 85 4XX 0.04861 -0.13950 0.10993 -0.02548 -0.00813 86 4YY 0.08157 0.01968 -0.02665 -0.00022 -0.01447 87 4ZZ -0.14023 0.07052 -0.06690 0.01341 -0.00651 88 4XY 0.13866 0.18341 0.12805 0.03939 -0.08358 89 4XZ -0.10012 -0.10624 -0.06117 0.05437 -0.08733 90 4YZ -0.01127 0.16331 0.02031 -0.03377 -0.07284 91 7 H 1S -0.17156 0.07846 0.16823 0.07808 0.04469 92 2S -0.16520 0.23293 0.28816 0.28745 0.17362 93 8 H 1S -0.17096 0.07823 -0.16826 0.07798 -0.04479 94 2S -0.16397 0.23256 -0.28822 0.28725 -0.17390 95 9 H 1S -0.02417 -0.24033 0.04470 -0.18986 0.06576 96 2S 0.15791 -0.32286 0.17369 -0.22275 0.12639 97 10 H 1S -0.02718 0.16908 -0.10072 -0.00137 0.13352 98 2S 0.02055 0.16202 -0.18072 -0.01080 0.27928 99 11 H 1S -0.02737 0.16918 0.10065 -0.00144 -0.13349 100 2S 0.02001 0.16228 0.18070 -0.01096 -0.27937 101 12 H 1S -0.02386 -0.24025 -0.04457 -0.18983 -0.06548 102 2S 0.15859 -0.32281 -0.17345 -0.22272 -0.12598 103 13 H 1S 0.02564 0.12213 0.02461 -0.05459 -0.07922 104 2S 0.06299 0.09188 -0.00515 -0.14056 -0.19853 105 14 H 1S 0.02531 0.12226 -0.02470 -0.05440 0.07920 106 2S 0.06233 0.09205 0.00498 -0.14041 0.19873 107 15 C 1S -0.01051 -0.02738 0.00001 -0.02246 0.00002 108 2S -0.19036 -0.35425 0.00016 -0.27276 0.00019 109 2PX -0.00545 0.03567 -0.00003 0.02003 -0.00003 110 2PY 0.00005 0.00000 0.11155 -0.00005 -0.10503 111 2PZ -0.03036 -0.03285 0.00000 -0.03928 0.00001 112 3S 0.72300 1.57253 -0.00071 1.26038 -0.00096 113 3PX 0.29711 0.24152 -0.00003 0.27744 -0.00018 114 3PY 0.00027 -0.00001 0.38348 -0.00016 -0.20261 115 3PZ 0.30811 0.08605 0.00004 0.16480 -0.00001 116 4XX 0.03057 -0.01192 0.00004 0.00896 0.00000 117 4YY 0.05460 0.04021 -0.00003 0.01872 -0.00002 118 4ZZ -0.08914 -0.02027 -0.00002 -0.01477 0.00001 119 4XY 0.00003 0.00005 0.23532 -0.00001 0.06817 120 4XZ 0.06496 -0.01298 0.00000 -0.01880 0.00002 121 4YZ -0.00007 0.00016 0.45728 0.00006 0.21575 122 16 C 1S 0.00939 0.01922 0.00279 0.01315 0.01255 123 2S 0.16090 0.27589 0.12775 0.33372 -0.03128 124 2PX 0.10343 0.06929 0.01686 0.10648 -0.04726 125 2PY 0.01874 0.00381 -0.04232 -0.03988 0.00245 126 2PZ 0.07024 0.06908 0.05209 0.06972 0.04358 127 3S -0.41471 -0.81515 -1.20798 -0.77864 0.89538 128 3PX -0.04843 0.02200 0.33443 -0.08016 -1.05658 129 3PY 0.07457 0.27838 -0.99064 0.31490 -0.25636 130 3PZ -0.12790 -0.24083 -0.70332 -0.15198 0.30036 131 4XX -0.18108 0.01181 0.06932 0.01371 -0.00231 132 4YY 0.04356 0.05876 -0.01658 0.05110 -0.00542 133 4ZZ 0.12288 -0.08193 -0.08160 -0.09641 0.08970 134 4XY -0.25745 -0.01950 -0.04612 -0.00811 -0.00896 135 4XZ -0.09089 0.02204 -0.01318 -0.01931 -0.01459 136 4YZ -0.20772 0.03225 -0.03898 0.04746 -0.03630 137 17 C 1S 0.00938 0.01923 -0.00279 0.01315 -0.01257 138 2S 0.16048 0.27590 -0.12785 0.33374 0.03084 139 2PX 0.10322 0.06928 -0.01688 0.10650 0.04719 140 2PY -0.01881 -0.00385 -0.04236 0.03986 0.00239 141 2PZ 0.07023 0.06904 -0.05209 0.06971 -0.04362 142 3S -0.41368 -0.81534 1.20851 -0.77930 -0.89399 143 3PX -0.04817 0.02191 -0.33447 -0.07967 1.05663 144 3PY -0.07507 -0.27833 -0.99027 -0.31455 -0.25580 145 3PZ -0.12789 -0.24046 0.70338 -0.15215 -0.30015 146 4XX -0.18092 0.01181 -0.06930 0.01372 0.00229 147 4YY 0.04356 0.05877 0.01655 0.05109 0.00538 148 4ZZ 0.12275 -0.08191 0.08165 -0.09646 -0.08962 149 4XY 0.25751 0.01946 -0.04600 0.00810 -0.00894 150 4XZ -0.09081 0.02204 0.01311 -0.01932 0.01457 151 4YZ 0.20774 -0.03229 -0.03889 -0.04747 -0.03624 152 18 H 1S -0.08108 -0.15990 0.00007 -0.15865 0.00010 153 2S -0.17380 -0.25745 0.00009 -0.22690 0.00011 154 19 H 1S 0.06376 0.13116 -0.18124 0.10257 -0.01983 155 2S -0.01698 0.03511 -0.29894 0.14018 -0.07225 156 20 H 1S 0.06380 0.13127 0.18111 0.10256 0.01966 157 2S -0.01701 0.03519 0.29883 0.14004 0.07193 158 21 H 1S 0.02379 -0.11259 0.00007 -0.07455 0.00006 159 2S 0.02666 -0.10818 0.00009 -0.02872 0.00007 160 22 O 1S -0.00034 0.00209 0.02344 0.00646 -0.05017 161 2S 0.02727 0.05456 0.35170 0.11965 -0.92088 162 2PX 0.00327 -0.07248 -0.02432 -0.02794 -0.09150 163 2PY -0.02782 -0.06622 -0.11367 -0.04314 0.15010 164 2PZ 0.10082 0.06327 0.09488 0.06287 0.11086 165 3S -0.09104 -0.14589 -1.13472 -0.31109 2.50838 166 3PX 0.10211 0.45850 0.01290 0.28606 0.39449 167 3PY 0.13793 0.28376 0.45121 0.26318 -0.50085 168 3PZ -0.37386 -0.27403 -0.29482 -0.23739 -0.52194 169 4XX 0.16967 -0.02408 0.02077 -0.02805 -0.35088 170 4YY 0.02404 -0.00743 0.17656 0.02917 -0.34551 171 4ZZ -0.18453 0.07020 0.08339 0.08713 0.02104 172 4XY -0.06181 0.05491 -0.10317 0.04251 -0.03626 173 4XZ 0.04297 -0.02509 -0.15582 -0.04486 0.13248 174 4YZ -0.10329 0.01738 -0.29790 0.03485 -0.18458 175 23 O 1S -0.00035 0.00208 -0.02345 0.00648 0.05016 176 2S 0.02706 0.05446 -0.35177 0.12007 0.92079 177 2PX 0.00339 -0.07254 0.02442 -0.02797 0.09157 178 2PY 0.02775 0.06621 -0.11374 0.04325 0.15001 179 2PZ 0.10078 0.06322 -0.09490 0.06284 -0.11097 180 3S -0.09039 -0.14561 1.13502 -0.31229 -2.50811 181 3PX 0.10171 0.45868 -0.01334 0.28611 -0.39502 182 3PY -0.13762 -0.28375 0.45153 -0.26359 -0.50040 183 3PZ -0.37376 -0.27388 0.29494 -0.23723 0.52236 184 4XX 0.16972 -0.02407 -0.02078 -0.02792 0.35091 185 4YY 0.02389 -0.00746 -0.17653 0.02938 0.34548 186 4ZZ -0.18462 0.07014 -0.08349 0.08711 -0.02111 187 4XY 0.06192 -0.05498 -0.10309 -0.04254 -0.03621 188 4XZ 0.04296 -0.02500 0.15583 -0.04490 -0.13246 189 4YZ 0.10341 -0.01755 -0.29790 -0.03491 -0.18457 126 127 128 129 130 V V V V V Eigenvalues -- 1.58413 1.62899 1.64405 1.67981 1.73244 1 1 C 1S -0.00059 0.02160 -0.02047 0.00960 -0.00545 2 2S 0.04591 0.48675 -0.38914 0.08367 -0.06771 3 2PX -0.03390 0.00542 0.01780 -0.04110 -0.06331 4 2PY -0.00407 -0.02631 0.00990 -0.02511 -0.09793 5 2PZ -0.00597 -0.11271 0.08266 -0.04941 0.11187 6 3S -0.10011 -2.72270 2.46968 -0.22085 0.02257 7 3PX 0.00460 -0.85726 0.57650 0.06371 -0.08520 8 3PY 0.06281 1.27689 -0.53963 0.09936 0.34396 9 3PZ 0.21814 1.93318 -1.67333 0.14706 0.17946 10 4XX 0.01872 0.01233 -0.10254 0.12546 0.09062 11 4YY 0.03278 0.00943 -0.01716 0.06432 -0.12722 12 4ZZ -0.05561 -0.05230 0.12348 -0.19004 0.04832 13 4XY -0.03338 0.07343 -0.08503 -0.01835 -0.08627 14 4XZ -0.10112 -0.14814 0.17415 -0.11088 -0.20225 15 4YZ 0.02194 -0.03326 0.02881 -0.09142 -0.02991 16 2 C 1S -0.00060 -0.02160 0.02047 0.00958 -0.00549 17 2S 0.04560 -0.48678 0.38927 0.08327 -0.06802 18 2PX -0.03391 -0.00532 -0.01783 -0.04108 -0.06338 19 2PY 0.00400 -0.02634 0.00998 0.02512 0.09800 20 2PZ -0.00589 0.11271 -0.08271 -0.04933 0.11180 21 3S -0.09910 2.72296 -2.46979 -0.21895 0.02663 22 3PX 0.00505 0.85699 -0.57660 0.06407 -0.08421 23 3PY -0.06221 1.27746 -0.54039 -0.09828 -0.34379 24 3PZ 0.21708 -1.93346 1.67377 0.14612 0.17656 25 4XX 0.01872 -0.01250 0.10256 0.12547 0.09065 26 4YY 0.03278 -0.00944 0.01717 0.06432 -0.12715 27 4ZZ -0.05559 0.05247 -0.12351 -0.19003 0.04827 28 4XY 0.03342 0.07330 -0.08481 0.01842 0.08625 29 4XZ -0.10100 0.14835 -0.17421 -0.11082 -0.20223 30 4YZ -0.02200 -0.03327 0.02886 0.09145 0.02985 31 3 C 1S -0.05601 -0.00146 -0.03657 0.02156 -0.01402 32 2S -0.71943 0.06008 -0.54504 0.14579 -0.12164 33 2PX 0.06383 0.06377 0.03480 -0.07048 0.00265 34 2PY 0.01488 0.02054 0.01486 -0.02118 -0.09565 35 2PZ 0.08748 -0.10291 0.06338 0.00054 -0.03779 36 3S 2.36963 -1.38656 3.02933 -0.58592 0.45337 37 3PX -0.06871 -0.14265 -0.02329 -0.08800 0.07169 38 3PY -0.03157 -1.04092 0.96501 0.45620 0.74264 39 3PZ -0.79591 -0.09224 -0.02290 0.20419 -0.02727 40 4XX 0.09346 0.13610 -0.09539 0.02999 0.01174 41 4YY -0.07406 -0.01158 -0.06448 -0.09218 0.01319 42 4ZZ -0.07270 -0.14079 0.16989 0.09677 -0.03440 43 4XY 0.16161 -0.11956 0.11191 0.02553 -0.08317 44 4XZ 0.06432 -0.16395 0.22864 0.04356 0.05366 45 4YZ 0.11105 -0.04836 -0.01790 -0.06234 0.16037 46 4 C 1S 0.02935 0.01379 0.03129 -0.01083 0.01277 47 2S 0.34090 0.17099 0.39395 -0.13459 0.14593 48 2PX 0.06274 0.00321 0.01370 -0.00119 -0.05969 49 2PY 0.00888 0.01618 -0.02857 0.06727 -0.04618 50 2PZ -0.01439 0.08037 -0.02482 0.02397 0.07940 51 3S -1.52636 0.04294 -2.13519 0.56146 -0.50072 52 3PX 0.33992 -0.52602 0.51543 -0.03111 0.18462 53 3PY 0.44483 0.04222 -0.31605 -0.34546 -0.00039 54 3PZ -0.20606 -0.32608 -0.07651 0.02778 -0.27836 55 4XX -0.11335 0.01160 0.02939 -0.00057 -0.07465 56 4YY 0.00915 0.01790 -0.01859 -0.03721 0.19548 57 4ZZ 0.14077 -0.01809 -0.00704 0.02347 -0.10991 58 4XY -0.23739 0.01248 -0.01324 0.14301 0.13292 59 4XZ -0.04410 -0.03699 0.03747 0.11660 0.20796 60 4YZ -0.02308 -0.05945 0.10127 -0.19879 -0.05957 61 5 C 1S 0.02930 -0.01381 -0.03127 -0.01083 0.01251 62 2S 0.34030 -0.17124 -0.39370 -0.13448 0.14253 63 2PX 0.06270 -0.00323 -0.01372 -0.00121 -0.05921 64 2PY -0.00890 0.01632 -0.02868 -0.06727 0.04607 65 2PZ -0.01447 -0.08037 0.02474 0.02397 0.07934 66 3S -1.52423 -0.04205 2.13423 0.56084 -0.49016 67 3PX 0.34050 0.52570 -0.51522 -0.03103 0.18302 68 3PY -0.44533 0.04200 -0.31599 0.34554 -0.00170 69 3PZ -0.20544 0.32655 0.07609 0.02763 -0.27872 70 4XX -0.11337 -0.01154 -0.02944 -0.00071 -0.07467 71 4YY 0.00909 -0.01782 0.01852 -0.03729 0.19551 72 4ZZ 0.14079 0.01795 0.00717 0.02369 -0.11007 73 4XY 0.23735 0.01243 -0.01328 -0.14298 -0.13318 74 4XZ -0.04413 0.03697 -0.03746 0.11658 0.20825 75 4YZ 0.02303 -0.05957 0.10128 0.19877 0.05974 76 6 C 1S -0.05601 0.00149 0.03656 0.02157 -0.01409 77 2S -0.71937 -0.05960 0.54488 0.14582 -0.12282 78 2PX 0.06375 -0.06374 -0.03485 -0.07053 0.00251 79 2PY -0.01492 0.02042 0.01498 0.02116 0.09599 80 2PZ 0.08760 0.10284 -0.06339 0.00057 -0.03744 81 3S 2.36995 1.38517 -3.02871 -0.58524 0.45604 82 3PX -0.06884 0.14279 0.02356 -0.08775 0.07078 83 3PY 0.03175 -1.04000 0.96392 -0.45675 -0.74459 84 3PZ -0.79602 0.09250 0.02279 0.20402 -0.02559 85 4XX 0.09336 -0.13619 0.09545 0.03003 0.01161 86 4YY -0.07411 0.01161 0.06452 -0.09217 0.01316 87 4ZZ -0.07258 0.14084 -0.16999 0.09676 -0.03434 88 4XY -0.16169 -0.11937 0.11186 -0.02561 0.08328 89 4XZ 0.06441 0.16382 -0.22861 0.04367 0.05371 90 4YZ -0.11111 -0.04829 -0.01797 0.06223 -0.16056 91 7 H 1S -0.06997 -0.32717 0.15569 0.06281 -0.20933 92 2S -0.06499 -0.66253 0.41805 -0.04264 -0.09391 93 8 H 1S -0.06976 0.32729 -0.15586 0.06299 -0.20906 94 2S -0.06458 0.66264 -0.41831 -0.04230 -0.09324 95 9 H 1S -0.29114 -0.08852 -0.05398 0.24701 0.06004 96 2S -0.27507 -0.25832 0.03626 0.25992 0.32684 97 10 H 1S 0.06041 0.18496 0.02864 -0.06300 0.06114 98 2S 0.16043 0.21080 0.02998 -0.07898 0.02394 99 11 H 1S 0.06013 -0.18502 -0.02852 -0.06299 0.06032 100 2S 0.16009 -0.21086 -0.02998 -0.07895 0.02384 101 12 H 1S -0.29121 0.08850 0.05413 0.24703 0.06027 102 2S -0.27514 0.25809 -0.03587 0.26004 0.32729 103 13 H 1S 0.14521 0.03890 -0.18401 -0.00296 0.05761 104 2S 0.06360 0.12584 -0.15299 -0.12011 -0.08489 105 14 H 1S 0.14529 -0.03894 0.18404 -0.00296 0.05865 106 2S 0.06356 -0.12573 0.15306 -0.12008 -0.08397 107 15 C 1S -0.04643 0.00002 0.00000 -0.03928 0.02829 108 2S -0.53512 0.00023 -0.00004 -0.51801 0.45820 109 2PX 0.09175 -0.00003 -0.00001 0.11899 -0.03050 110 2PY -0.00001 -0.04575 -0.14162 0.00000 0.00006 111 2PZ -0.04876 0.00003 0.00001 -0.08686 0.00223 112 3S 2.74931 -0.00113 0.00006 2.87782 -1.93184 113 3PX 0.45505 -0.00022 -0.00002 0.75725 -0.55803 114 3PY -0.00005 -0.22026 -0.48688 -0.00001 0.00010 115 3PZ 0.07305 -0.00005 -0.00006 0.25085 0.35547 116 4XX -0.01600 0.00002 0.00001 -0.07961 -0.06671 117 4YY 0.11190 -0.00005 0.00000 0.20621 -0.07573 118 4ZZ -0.05338 0.00002 -0.00001 -0.10380 0.13784 119 4XY 0.00004 -0.02156 -0.16960 0.00001 -0.00003 120 4XZ 0.07373 -0.00003 0.00000 -0.02844 0.16608 121 4YZ 0.00011 0.10859 -0.09333 0.00000 -0.00003 122 16 C 1S 0.04067 0.00842 0.02735 0.00904 0.01828 123 2S 0.52719 0.22176 0.21638 -0.04820 0.22382 124 2PX 0.01806 0.09470 0.05084 -0.00757 0.06126 125 2PY -0.07979 -0.01178 -0.09693 -0.05754 0.08132 126 2PZ 0.01402 0.10760 -0.02672 -0.00419 0.04740 127 3S -2.00436 -0.73741 -0.54082 -0.27046 -0.77159 128 3PX 0.05182 -0.04240 -0.48829 -0.07970 0.16973 129 3PY 0.95976 -0.15224 0.97615 0.43134 0.08436 130 3PZ -0.23842 -0.08427 0.66855 0.34526 -0.28601 131 4XX -0.07798 0.23520 0.16373 0.13946 0.05904 132 4YY 0.00157 0.01019 -0.00343 -0.02877 -0.03145 133 4ZZ 0.10216 -0.25189 -0.09963 -0.07169 0.01776 134 4XY 0.10243 -0.03033 -0.07168 -0.24326 -0.13859 135 4XZ 0.07973 0.00441 0.10578 0.15826 0.14889 136 4YZ 0.10900 0.08452 0.11824 -0.13203 -0.05650 137 17 C 1S 0.04067 -0.00846 -0.02735 0.00904 0.01837 138 2S 0.52720 -0.22211 -0.21655 -0.04827 0.22513 139 2PX 0.01804 -0.09470 -0.05093 -0.00760 0.06161 140 2PY 0.07981 -0.01180 -0.09695 0.05756 -0.08119 141 2PZ 0.01394 -0.10763 0.02674 -0.00425 0.04726 142 3S -2.00455 0.73879 0.54120 -0.27043 -0.77612 143 3PX 0.05204 0.04222 0.48847 -0.07957 0.16687 144 3PY -0.96025 -0.15167 0.97627 -0.43141 -0.08322 145 3PZ -0.23837 0.08450 -0.66867 0.34526 -0.28407 146 4XX -0.07810 -0.23522 -0.16376 0.13936 0.05907 147 4YY 0.00158 -0.01018 0.00342 -0.02881 -0.03149 148 4ZZ 0.10226 0.25185 0.09969 -0.07155 0.01785 149 4XY -0.10243 -0.03041 -0.07171 0.24325 0.13852 150 4XZ 0.07972 -0.00451 -0.10581 0.15827 0.14884 151 4YZ -0.10897 0.08456 0.11829 0.13205 0.05618 152 18 H 1S -0.25237 0.00011 0.00002 -0.26944 0.06825 153 2S -0.34882 0.00015 0.00001 -0.46002 0.09345 154 19 H 1S 0.27283 0.11764 0.34737 0.22654 0.09165 155 2S 0.37647 -0.01295 0.64704 0.30352 0.03735 156 20 H 1S 0.27284 -0.11782 -0.34740 0.22649 0.09226 157 2S 0.37667 0.01274 -0.64724 0.30355 0.03847 158 21 H 1S -0.23817 0.00009 -0.00002 -0.08403 0.08228 159 2S -0.20612 0.00005 -0.00003 -0.06595 0.19709 160 22 O 1S 0.00411 -0.00371 -0.00931 0.04055 -0.04798 161 2S 0.02531 -0.00684 -0.04985 0.59321 -0.58801 162 2PX -0.15427 -0.00054 0.04808 -0.00245 0.00419 163 2PY -0.13991 -0.03818 -0.00202 -0.14685 0.00918 164 2PZ 0.16764 -0.06132 -0.08889 0.04745 0.02375 165 3S -0.07967 0.02926 0.34990 -1.93871 2.11583 166 3PX 0.89332 -0.17079 -0.36386 0.33574 0.07034 167 3PY 0.64903 -0.01062 -0.26604 0.87772 -0.54091 168 3PZ -0.67220 0.07646 0.31500 -0.34417 -0.17266 169 4XX 0.02995 0.25985 0.26326 0.16596 -0.14363 170 4YY -0.05170 -0.08056 -0.18181 0.18373 -0.29628 171 4ZZ 0.04477 -0.18965 -0.14452 0.09029 0.02484 172 4XY 0.03607 -0.10594 -0.01065 0.15151 0.00919 173 4XZ 0.02911 0.04044 -0.00410 -0.08152 0.22991 174 4YZ -0.07761 -0.23881 -0.04702 0.04684 -0.02469 175 23 O 1S 0.00413 0.00371 0.00931 0.04055 -0.04802 176 2S 0.02553 0.00678 0.04980 0.59333 -0.58861 177 2PX -0.15427 0.00063 -0.04813 -0.00239 0.00418 178 2PY 0.13993 -0.03829 -0.00202 0.14685 -0.00914 179 2PZ 0.16757 0.06121 0.08889 0.04746 0.02379 180 3S -0.08033 -0.02913 -0.34987 -1.93898 2.11789 181 3PX 0.89325 0.17011 0.36390 0.33558 0.07054 182 3PY -0.64913 -0.01013 -0.26605 -0.87777 0.54100 183 3PZ -0.67190 -0.07593 -0.31494 -0.34409 -0.17299 184 4XX 0.02993 -0.25989 -0.26324 0.16589 -0.14373 185 4YY -0.05158 0.08056 0.18182 0.18379 -0.29657 186 4ZZ 0.04484 0.18964 0.14446 0.09039 0.02484 187 4XY -0.03616 -0.10589 -0.01061 -0.15156 -0.00930 188 4XZ 0.02909 -0.04045 0.00412 -0.08158 0.22997 189 4YZ 0.07739 -0.23884 -0.04697 -0.04694 0.02479 131 132 133 134 135 V V V V V Eigenvalues -- 1.74684 1.75979 1.79219 1.85800 1.87088 1 1 C 1S 0.01711 -0.00412 0.00508 -0.01771 0.01321 2 2S 0.11568 -0.13928 0.03868 -0.01761 0.13357 3 2PX 0.01700 0.00711 -0.06273 0.04294 0.03979 4 2PY 0.02531 0.09388 -0.10510 -0.10323 -0.00100 5 2PZ 0.05620 0.04230 0.09039 -0.05760 -0.08590 6 3S -1.47942 0.04887 -0.30213 1.31334 -0.41014 7 3PX -0.20232 -0.11764 -0.17621 0.30586 0.02986 8 3PY -0.12651 -0.01312 0.40598 -0.53348 -0.15341 9 3PZ 0.93731 0.13450 0.47419 -0.65193 0.07509 10 4XX -0.06295 -0.10226 0.04187 -0.07367 0.26289 11 4YY -0.01024 0.14243 -0.04193 0.13184 -0.03427 12 4ZZ 0.05546 -0.03615 0.03456 -0.02402 -0.16867 13 4XY -0.04585 -0.02458 -0.16092 -0.02954 0.04688 14 4XZ 0.01753 -0.00710 -0.18061 0.11410 0.19666 15 4YZ 0.00334 0.15733 0.05021 -0.03154 -0.03464 16 2 C 1S -0.01711 -0.00410 0.00505 0.01770 0.01322 17 2S -0.11572 -0.13930 0.03838 0.01725 0.13356 18 2PX -0.01678 0.00714 -0.06272 -0.04297 0.03973 19 2PY 0.02493 -0.09386 0.10514 -0.10321 0.00092 20 2PZ -0.05644 0.04246 0.09041 0.05785 -0.08587 21 3S 1.47953 0.04793 -0.29944 -1.31297 -0.41078 22 3PX 0.20211 -0.11732 -0.17557 -0.30594 0.02977 23 3PY -0.12580 0.01420 -0.40545 -0.53404 0.15335 24 3PZ -0.93729 0.13493 0.47256 0.65211 0.07529 25 4XX 0.06241 -0.10240 0.04175 0.07329 0.26298 26 4YY 0.01088 0.14250 -0.04181 -0.13169 -0.03437 27 4ZZ -0.05563 -0.03607 0.03458 0.02419 -0.16865 28 4XY -0.04605 0.02465 0.16097 -0.02943 -0.04690 29 4XZ -0.01705 -0.00694 -0.18044 -0.11454 0.19657 30 4YZ 0.00304 -0.15731 -0.05025 -0.03167 0.03463 31 3 C 1S 0.02761 -0.00163 -0.00855 -0.00401 0.00632 32 2S 0.50678 -0.31189 -0.28781 0.12689 0.07781 33 2PX 0.02852 -0.12853 0.01930 -0.03720 0.05606 34 2PY 0.13565 -0.10998 -0.10713 0.05717 0.05504 35 2PZ -0.13688 0.19068 0.03782 -0.05337 0.03725 36 3S -0.90765 0.57762 0.84696 0.51257 -0.12348 37 3PX 0.59721 0.20999 0.13601 0.30391 -0.29119 38 3PY -0.60197 0.50043 1.03537 0.60080 0.09764 39 3PZ -0.75405 -0.27184 0.06160 0.55104 0.11938 40 4XX 0.08681 -0.01764 0.03345 0.31108 0.15403 41 4YY 0.02221 0.01365 0.03361 -0.12843 -0.11024 42 4ZZ -0.06469 0.02226 -0.02832 -0.18704 0.02736 43 4XY 0.10283 0.19838 0.01974 0.11438 -0.17310 44 4XZ 0.03277 -0.10318 0.05326 0.12157 0.16791 45 4YZ -0.05041 -0.17135 0.10759 0.39396 -0.14871 46 4 C 1S 0.11686 0.00438 0.00953 -0.01409 -0.01520 47 2S 1.49986 0.23464 0.15322 0.09667 -0.08450 48 2PX -0.18773 0.05705 -0.02586 0.01529 0.03132 49 2PY -0.04698 0.24764 0.02926 0.01921 0.01981 50 2PZ 0.03894 -0.05331 0.02550 0.13116 0.00303 51 3S -4.81161 -0.54103 -0.55405 -0.18736 0.43800 52 3PX 0.56781 0.09741 0.19456 -0.70969 0.01533 53 3PY -0.93689 -0.26616 -0.12934 -0.18625 -0.18140 54 3PZ -0.05074 -0.07199 -0.26623 -1.21701 0.09445 55 4XX -0.06470 0.10247 -0.01099 -0.15451 0.13305 56 4YY -0.03015 -0.29903 0.10362 0.04371 -0.12679 57 4ZZ 0.15002 0.17241 -0.09496 0.09038 0.02248 58 4XY -0.12596 0.23943 0.20362 -0.07287 -0.09524 59 4XZ -0.12861 -0.01802 0.20945 0.25933 0.14062 60 4YZ 0.01805 -0.27394 -0.09706 -0.24798 -0.00538 61 5 C 1S -0.11689 0.00460 0.00948 0.01412 -0.01521 62 2S -1.49984 0.23766 0.15264 -0.09632 -0.08490 63 2PX 0.18797 0.05673 -0.02569 -0.01528 0.03133 64 2PY -0.04760 -0.24751 -0.02930 0.01913 -0.01984 65 2PZ -0.03925 -0.05323 0.02556 -0.13112 0.00289 66 3S 4.81203 -0.55118 -0.55255 0.18613 0.43917 67 3PX -0.56814 0.09814 0.19358 0.70983 0.01568 68 3PY -0.93619 0.26806 0.12925 -0.18662 0.18100 69 3PZ 0.05084 -0.07296 -0.26732 1.21679 0.09551 70 4XX 0.06496 0.10213 -0.01123 0.15451 0.13308 71 4YY 0.02902 -0.29921 0.10361 -0.04344 -0.12680 72 4ZZ -0.14923 0.17303 -0.09474 -0.09069 0.02247 73 4XY -0.12618 -0.23906 -0.20362 -0.07319 0.09508 74 4XZ 0.12809 -0.01826 0.20961 -0.25909 0.14051 75 4YZ 0.01845 0.27387 0.09731 -0.24746 0.00523 76 6 C 1S -0.02756 -0.00158 -0.00858 0.00399 0.00633 77 2S -0.50692 -0.31100 -0.28812 -0.12750 0.07776 78 2PX -0.02888 -0.12858 0.01922 0.03709 0.05604 79 2PY 0.13567 0.10969 0.10716 0.05733 -0.05499 80 2PZ 0.13726 0.19043 0.03789 0.05344 0.03734 81 3S 0.90710 0.57738 0.84868 -0.51122 -0.12410 82 3PX -0.59669 0.21169 0.13621 -0.30357 -0.29138 83 3PY -0.60178 -0.50007 -1.03642 0.59992 -0.09742 84 3PZ 0.75368 -0.27312 0.06237 -0.55142 0.11898 85 4XX -0.08689 -0.01726 0.03365 -0.31125 0.15377 86 4YY -0.02220 0.01361 0.03349 0.12841 -0.11019 87 4ZZ 0.06481 0.02202 -0.02841 0.18720 0.02755 88 4XY 0.10226 -0.19875 -0.01996 0.11413 0.17319 89 4XZ -0.03320 -0.10304 0.05340 -0.12196 0.16775 90 4YZ -0.04970 0.17117 -0.10788 0.39380 0.14896 91 7 H 1S -0.04260 -0.12982 -0.27904 0.15657 0.20260 92 2S -0.15355 -0.03039 -0.18385 0.21998 0.02946 93 8 H 1S 0.04285 -0.12964 -0.27885 -0.15698 0.20254 94 2S 0.15352 -0.03019 -0.18343 -0.22016 0.02946 95 9 H 1S -0.07128 0.01557 0.13112 0.16114 0.12821 96 2S -0.11405 0.14257 0.29867 0.17107 0.05968 97 10 H 1S 0.40025 0.02207 0.03407 0.16982 -0.21878 98 2S 0.15289 0.02397 0.01191 0.34448 -0.01562 99 11 H 1S -0.40038 0.02300 0.03409 -0.16965 -0.21896 100 2S -0.15299 0.02458 0.01229 -0.34450 -0.01593 101 12 H 1S 0.07135 0.01544 0.13125 -0.16106 0.12819 102 2S 0.11382 0.14257 0.29888 -0.17092 0.05965 103 13 H 1S -0.40406 0.03275 0.01242 0.32241 -0.07158 104 2S -0.36236 0.01738 -0.01099 0.39736 -0.00891 105 14 H 1S 0.40389 0.03214 0.01281 -0.32219 -0.07176 106 2S 0.36253 0.01697 -0.01037 -0.39735 -0.00916 107 15 C 1S -0.00001 0.01562 -0.03392 0.00000 -0.01129 108 2S -0.00021 0.25362 -0.49537 -0.00004 -0.05501 109 2PX 0.00002 -0.02391 -0.06420 -0.00002 -0.05199 110 2PY 0.04438 -0.00002 0.00005 -0.01419 -0.00004 111 2PZ 0.00004 0.03626 0.02638 0.00001 -0.00654 112 3S 0.00078 -1.19805 1.45641 0.00000 0.12029 113 3PX 0.00023 -0.39437 0.40063 0.00004 -0.05726 114 3PY 0.05367 0.00003 0.00009 -0.01810 -0.00004 115 3PZ -0.00033 -0.03172 -0.66757 -0.00011 -0.36363 116 4XX 0.00005 0.01835 0.27112 0.00008 0.31733 117 4YY 0.00001 -0.10139 -0.13620 -0.00004 -0.36028 118 4ZZ -0.00007 0.06955 -0.12657 -0.00004 0.06394 119 4XY -0.02585 0.00005 0.00002 0.00474 0.00000 120 4XZ -0.00015 0.03442 -0.14760 -0.00005 0.01352 121 4YZ -0.01356 0.00001 -0.00001 0.03401 0.00002 122 16 C 1S -0.03855 0.00799 0.00716 -0.00381 0.01153 123 2S -0.55631 0.11304 0.08803 0.02302 0.31140 124 2PX -0.15497 0.00037 -0.10886 0.03030 -0.05036 125 2PY 0.04913 0.05797 0.01459 -0.00054 -0.03025 126 2PZ 0.05748 0.03550 -0.01148 -0.02131 0.14156 127 3S 1.88206 -0.22027 0.24296 0.10270 -0.43626 128 3PX 1.14383 0.09416 -0.03509 -0.33224 0.02880 129 3PY 0.39701 -0.13754 -0.37002 -0.07284 0.07399 130 3PZ -0.78105 -0.28010 -0.07529 0.45489 -0.11360 131 4XX -0.01415 -0.04515 -0.14405 0.00169 -0.14890 132 4YY 0.00742 0.00740 0.06345 -0.00627 0.10867 133 4ZZ -0.01671 0.04900 0.06601 -0.00310 -0.00806 134 4XY -0.03396 0.02107 0.21690 0.02321 0.11785 135 4XZ 0.01685 -0.00122 -0.15229 -0.01286 0.13624 136 4YZ -0.13586 0.00450 -0.00234 0.03478 -0.18368 137 17 C 1S 0.03852 0.00792 0.00717 0.00383 0.01154 138 2S 0.55569 0.11188 0.08816 -0.02298 0.31141 139 2PX 0.15474 0.00003 -0.10882 -0.03037 -0.05039 140 2PY 0.04910 -0.05800 -0.01450 -0.00057 0.03019 141 2PZ -0.05752 0.03559 -0.01154 0.02130 0.14157 142 3S -1.88017 -0.21616 0.24300 -0.10273 -0.43635 143 3PX -1.14361 0.09617 -0.03616 0.33214 0.02893 144 3PY 0.39777 0.13635 0.36973 -0.07266 -0.07399 145 3PZ 0.78109 -0.28130 -0.07424 -0.45492 -0.11361 146 4XX 0.01412 -0.04517 -0.14401 -0.00170 -0.14888 147 4YY -0.00745 0.00740 0.06345 0.00633 0.10871 148 4ZZ 0.01675 0.04900 0.06601 0.00307 -0.00807 149 4XY -0.03421 -0.02097 -0.21689 0.02313 -0.11786 150 4XZ -0.01710 -0.00118 -0.15225 0.01278 0.13633 151 4YZ -0.13597 -0.00424 0.00224 0.03489 0.18373 152 18 H 1S 0.00000 0.08495 0.03391 0.00004 0.02130 153 2S 0.00004 0.15239 0.08416 0.00004 0.12564 154 19 H 1S -0.25709 -0.02446 -0.12286 0.04776 0.19753 155 2S -0.50264 -0.15830 -0.11350 0.14890 -0.00216 156 20 H 1S 0.25682 -0.02493 -0.12267 -0.04775 0.19761 157 2S 0.50193 -0.15906 -0.11295 -0.14890 -0.00220 158 21 H 1S -0.00001 0.03149 -0.22500 0.00000 -0.27393 159 2S -0.00015 0.02030 -0.23189 -0.00002 -0.06007 160 22 O 1S 0.01118 -0.02495 0.02562 -0.00807 -0.00434 161 2S 0.20900 -0.36557 0.30829 -0.10250 -0.00570 162 2PX 0.00671 -0.02732 -0.04503 0.00523 -0.02901 163 2PY 0.02176 0.02698 0.05005 -0.00543 -0.03787 164 2PZ -0.01764 -0.01430 -0.04656 0.00650 -0.04525 165 3S -0.73924 1.22311 -1.17128 0.46631 0.14141 166 3PX -0.07003 0.01723 -0.01335 0.09001 0.00324 167 3PY 0.01197 -0.38206 0.16770 -0.03772 -0.01399 168 3PZ 0.10672 0.05570 0.26245 -0.08062 0.13639 169 4XX 0.02146 -0.07616 0.07612 -0.00465 -0.12413 170 4YY 0.09780 -0.13756 0.23738 -0.04822 -0.00368 171 4ZZ 0.01851 -0.03028 -0.11708 -0.01207 0.13920 172 4XY -0.04183 -0.04061 -0.16064 -0.00215 -0.08481 173 4XZ -0.01887 0.11765 -0.15203 0.01494 0.07309 174 4YZ 0.04702 -0.02193 -0.05536 -0.01834 -0.08338 175 23 O 1S -0.01113 -0.02494 0.02559 0.00808 -0.00433 176 2S -0.20851 -0.36520 0.30795 0.10254 -0.00572 177 2PX -0.00673 -0.02727 -0.04503 -0.00523 -0.02909 178 2PY 0.02172 -0.02702 -0.05005 -0.00548 0.03784 179 2PZ 0.01761 -0.01434 -0.04654 -0.00651 -0.04525 180 3S 0.73724 1.22198 -1.16994 -0.46652 0.14131 181 3PX 0.06980 0.01703 -0.01323 -0.09014 0.00337 182 3PY 0.01165 0.38215 -0.16748 -0.03764 0.01400 183 3PZ -0.10637 0.05590 0.26233 0.08076 0.13641 184 4XX -0.02135 -0.07611 0.07613 0.00472 -0.12418 185 4YY -0.09746 -0.13746 0.23715 0.04829 -0.00357 186 4ZZ -0.01858 -0.03022 -0.11710 0.01195 0.13916 187 4XY -0.04180 0.04068 0.16061 -0.00206 0.08493 188 4XZ 0.01861 0.11757 -0.15204 -0.01498 0.07315 189 4YZ 0.04695 0.02180 0.05539 -0.01832 0.08339 136 137 138 139 140 V V V V V Eigenvalues -- 1.89384 1.89863 1.94418 1.96129 1.96314 1 1 C 1S -0.00166 -0.00993 0.00565 0.00071 -0.00325 2 2S 0.05066 -0.28363 -0.13722 0.03646 -0.01343 3 2PX 0.01321 0.01647 0.02073 -0.00767 -0.03715 4 2PY 0.06285 0.08976 0.09774 -0.19522 0.05658 5 2PZ -0.03494 0.03371 -0.00284 0.02759 0.01002 6 3S -0.19893 0.52825 0.04006 -0.06092 0.21542 7 3PX -0.09096 0.09361 -0.01454 0.20069 0.02585 8 3PY -0.13282 -0.10907 -0.09095 0.47244 -0.01362 9 3PZ 0.14780 -0.28828 0.10603 -0.43183 -0.00365 10 4XX -0.04535 -0.21398 0.06211 0.09634 -0.03060 11 4YY 0.00534 0.18710 0.21745 0.04597 0.08761 12 4ZZ 0.05690 -0.05038 -0.26788 -0.16824 -0.06843 13 4XY -0.04514 0.09930 0.00842 0.04661 -0.10052 14 4XZ 0.04295 -0.11145 0.00055 0.01531 -0.01817 15 4YZ 0.05729 -0.08711 0.07463 -0.17692 0.17900 16 2 C 1S 0.00166 -0.00993 0.00565 -0.00067 -0.00326 17 2S -0.05090 -0.28350 -0.13731 -0.03658 -0.01399 18 2PX -0.01319 0.01654 0.02072 0.00815 -0.03707 19 2PY 0.06272 -0.08966 -0.09757 -0.19479 -0.05869 20 2PZ 0.03493 0.03366 -0.00277 -0.02772 0.00978 21 3S 0.19919 0.52817 0.04016 0.05895 0.21639 22 3PX 0.09114 0.09349 -0.01434 -0.20108 0.02372 23 3PY -0.13246 0.10896 0.09044 0.47229 0.01880 24 3PZ -0.14810 -0.28819 0.10539 0.43200 0.00082 25 4XX 0.04523 -0.21403 0.06221 -0.09607 -0.03161 26 4YY -0.00516 0.18716 0.21747 -0.04642 0.08713 27 4ZZ -0.05702 -0.05039 -0.26802 0.16852 -0.06667 28 4XY -0.04524 -0.09934 -0.00856 0.04546 0.10093 29 4XZ -0.04297 -0.11143 0.00055 -0.01506 -0.01832 30 4YZ 0.05741 0.08715 -0.07448 -0.17515 -0.18087 31 3 C 1S 0.00689 0.00069 -0.00365 -0.03408 0.00080 32 2S 0.12277 -0.05069 -0.03532 -0.51886 0.26288 33 2PX 0.02200 -0.00847 0.01684 0.02755 0.01698 34 2PY 0.07398 0.02274 0.07935 -0.13206 0.09138 35 2PZ 0.01191 -0.03461 0.09698 0.04034 0.05936 36 3S -0.37329 -0.19422 0.29424 1.65555 -0.41597 37 3PX -0.07936 0.02852 -0.11712 -0.03628 -0.05256 38 3PY -0.10680 -0.38713 0.24240 -0.20636 -0.16836 39 3PZ -0.15734 -0.23024 -0.29324 -0.07654 -0.09708 40 4XX -0.01880 -0.15299 0.04390 -0.08328 -0.01424 41 4YY -0.14071 -0.01446 -0.08345 0.40714 0.05036 42 4ZZ 0.14449 0.12024 0.10791 -0.26803 -0.00893 43 4XY -0.05841 0.00333 -0.18605 0.09355 -0.06503 44 4XZ 0.02690 -0.17942 0.06300 0.07042 0.10304 45 4YZ 0.01861 -0.02816 -0.23086 0.10013 -0.08619 46 4 C 1S -0.00281 0.02388 0.02060 -0.00043 -0.00897 47 2S 0.04881 -0.16075 -0.09685 0.02459 -0.04191 48 2PX -0.04455 0.03749 0.00134 0.02436 0.00034 49 2PY 0.02894 -0.10550 -0.08804 -0.11225 -0.03914 50 2PZ 0.01592 0.00908 0.00753 0.02533 0.02986 51 3S 0.04157 -0.15536 -0.25152 -0.14598 0.21311 52 3PX 0.31794 -0.04815 0.27398 -0.24389 0.00377 53 3PY -0.04620 0.28954 0.12811 0.58879 0.00916 54 3PZ 0.16333 0.12720 0.10545 -0.25052 0.03687 55 4XX 0.01807 -0.18404 -0.13970 -0.01159 0.01537 56 4YY 0.02132 0.29146 0.29820 -0.02023 0.00633 57 4ZZ -0.04938 -0.09709 -0.13198 0.05063 -0.02336 58 4XY 0.13266 -0.06354 -0.10143 -0.23471 -0.09083 59 4XZ 0.07599 -0.17970 0.04151 -0.11316 0.11790 60 4YZ -0.00155 -0.14281 -0.21561 0.17674 0.01041 61 5 C 1S 0.00283 0.02387 0.02058 0.00057 -0.00896 62 2S -0.04905 -0.16053 -0.09729 -0.02443 -0.04236 63 2PX 0.04458 0.03746 0.00152 -0.02431 0.00014 64 2PY 0.02911 0.10552 0.08813 -0.11248 0.03792 65 2PZ -0.01589 0.00928 0.00753 -0.02572 0.02954 66 3S -0.04149 -0.15564 -0.25055 0.14316 0.21490 67 3PX -0.31784 -0.04852 0.27307 0.24392 0.00615 68 3PY -0.04645 -0.28954 -0.12917 0.58840 -0.00298 69 3PZ -0.16309 0.12619 0.10520 0.25036 0.03962 70 4XX -0.01822 -0.18401 -0.13971 0.01105 0.01546 71 4YY -0.02097 0.29140 0.29804 0.02067 0.00652 72 4ZZ 0.04921 -0.09706 -0.13177 -0.05046 -0.02380 73 4XY 0.13293 0.06365 0.10172 -0.23581 0.08836 74 4XZ -0.07616 -0.17949 0.04134 0.11178 0.11899 75 4YZ -0.00142 0.14298 0.21568 0.17707 -0.00849 76 6 C 1S -0.00689 0.00067 -0.00369 0.03408 0.00116 77 2S -0.12276 -0.05072 -0.03604 0.51599 0.26828 78 2PX -0.02195 -0.00841 0.01681 -0.02775 0.01667 79 2PY 0.07389 -0.02283 -0.07919 -0.13119 -0.09274 80 2PZ -0.01196 -0.03467 0.09710 -0.04081 0.05898 81 3S 0.37311 -0.19371 0.29614 -1.65082 -0.43349 82 3PX 0.07913 0.02846 -0.11707 0.03698 -0.05213 83 3PY -0.10627 0.38733 -0.24205 -0.20844 0.16617 84 3PZ 0.15721 -0.23009 -0.29343 0.07699 -0.09634 85 4XX 0.01866 -0.15272 0.04380 0.08361 -0.01336 86 4YY 0.14063 -0.01456 -0.08308 -0.40785 0.04606 87 4ZZ -0.14431 0.12007 0.10767 0.26822 -0.00610 88 4XY -0.05830 -0.00335 0.18583 0.09302 0.06588 89 4XZ -0.02695 -0.17927 0.06294 -0.07161 0.10217 90 4YZ 0.01877 0.02786 0.23080 0.09938 0.08734 91 7 H 1S -0.04339 0.07887 0.02839 0.20867 -0.13168 92 2S 0.01311 0.02466 -0.03724 -0.00004 0.01457 93 8 H 1S 0.04361 0.07889 0.02858 -0.20721 -0.13392 94 2S -0.01303 0.02460 -0.03719 -0.00022 0.01462 95 9 H 1S 0.13170 -0.03210 0.14810 -0.55416 -0.00492 96 2S -0.04589 -0.15005 0.05686 -0.11548 -0.02161 97 10 H 1S -0.07068 0.14642 -0.02382 0.07614 -0.11003 98 2S -0.11788 0.00939 -0.08328 0.23745 0.00402 99 11 H 1S 0.07073 0.14653 -0.02373 -0.07474 -0.11079 100 2S 0.11781 0.00963 -0.08288 -0.23750 0.00153 101 12 H 1S -0.13172 -0.03215 0.14750 0.55444 0.00092 102 2S 0.04568 -0.15018 0.05665 0.11580 -0.02038 103 13 H 1S -0.06479 0.23207 0.24524 0.08395 -0.03489 104 2S -0.02728 0.02880 0.01320 -0.05766 -0.00083 105 14 H 1S 0.06510 0.23229 0.24543 -0.08323 -0.03581 106 2S 0.02734 0.02912 0.01324 0.05766 -0.00014 107 15 C 1S 0.00000 -0.00266 0.01000 0.00007 -0.01279 108 2S 0.00004 0.03862 0.06298 0.00027 -0.03922 109 2PX -0.00002 -0.02464 -0.01163 -0.00034 0.06456 110 2PY 0.09366 -0.00006 0.00004 -0.08840 -0.00054 111 2PZ 0.00001 0.01387 0.01101 -0.00046 0.09069 112 3S -0.00017 -0.16710 -0.44754 -0.00219 0.36481 113 3PX -0.00002 0.06068 -0.28201 -0.00217 0.37964 114 3PY 0.20598 -0.00010 -0.00005 0.06790 0.00038 115 3PZ -0.00009 -0.11108 -0.10826 -0.00481 0.89917 116 4XX 0.00011 0.25379 -0.15206 0.00089 -0.17929 117 4YY -0.00014 -0.26735 0.14206 0.00045 -0.08481 118 4ZZ 0.00003 0.01530 -0.00087 -0.00151 0.29410 119 4XY 0.06661 -0.00004 -0.00011 0.18811 0.00115 120 4XZ -0.00003 -0.10372 0.10390 0.00161 -0.29817 121 4YZ -0.03548 0.00000 0.00004 -0.06402 -0.00038 122 16 C 1S 0.00194 0.00904 -0.00043 0.01891 -0.00026 123 2S 0.06782 -0.02350 0.08864 0.27961 0.05878 124 2PX 0.02191 -0.09241 0.06286 0.10880 0.04462 125 2PY 0.21509 0.01376 -0.01760 -0.00122 0.14012 126 2PZ 0.00034 0.11512 -0.06966 0.02107 0.00757 127 3S 0.34052 0.08678 -0.25432 -0.78383 -0.00107 128 3PX 0.11913 0.01331 0.01156 -0.28531 -0.02599 129 3PY 0.57915 -0.03057 -0.00686 0.25720 -0.18503 130 3PZ 0.38887 0.08137 -0.28940 -0.08765 0.06495 131 4XX 0.01528 0.02781 -0.10357 -0.01034 0.03510 132 4YY 0.05900 0.03359 0.07664 -0.02656 -0.23804 133 4ZZ -0.08208 -0.03760 -0.01123 -0.00667 0.24216 134 4XY 0.24181 0.13995 -0.06236 0.11279 0.13652 135 4XZ 0.11523 0.08091 -0.17371 -0.03535 -0.04671 136 4YZ -0.10735 -0.32047 0.29391 0.03535 -0.11972 137 17 C 1S -0.00194 0.00906 -0.00040 -0.01891 -0.00045 138 2S -0.06786 -0.02299 0.08902 -0.28011 0.05589 139 2PX -0.02199 -0.09229 0.06303 -0.10922 0.04339 140 2PY 0.21516 -0.01394 0.01750 0.00032 -0.14015 141 2PZ -0.00024 0.11516 -0.06967 -0.02119 0.00736 142 3S -0.34054 0.08569 -0.25495 0.78361 0.00730 143 3PX -0.11903 0.01323 0.01072 0.28550 -0.02303 144 3PY 0.57901 0.03025 0.00610 0.25524 0.18767 145 3PZ -0.38892 0.08162 -0.28884 0.08675 0.06615 146 4XX -0.01533 0.02775 -0.10357 0.00979 0.03514 147 4YY -0.05889 0.03366 0.07663 0.02923 -0.23767 148 4ZZ 0.08202 -0.03769 -0.01124 0.00410 0.24226 149 4XY 0.24167 -0.14027 0.06211 0.11431 -0.13534 150 4XZ -0.11520 0.08096 -0.17368 0.03574 -0.04618 151 4YZ -0.10715 0.32052 -0.29393 0.03387 0.12015 152 18 H 1S 0.00000 -0.00842 0.10175 0.00291 -0.54670 153 2S 0.00007 0.08918 0.07096 0.00139 -0.25219 154 19 H 1S 0.30643 0.28849 -0.29210 0.17490 0.05431 155 2S 0.18559 -0.11171 0.03156 0.08607 -0.04312 156 20 H 1S -0.30624 0.28886 -0.29164 -0.17570 0.05252 157 2S -0.18567 -0.11143 0.03194 -0.08557 -0.04392 158 21 H 1S -0.00005 -0.06181 0.01119 -0.00200 0.37893 159 2S 0.00001 0.03679 -0.07682 -0.00112 0.20255 160 22 O 1S 0.01318 0.00775 -0.01628 0.01385 0.01138 161 2S -0.01164 0.00639 -0.19163 -0.01396 -0.00672 162 2PX -0.03048 -0.01867 -0.01153 0.07739 -0.05583 163 2PY 0.18860 0.00382 0.01976 0.11989 0.02952 164 2PZ -0.06692 0.03446 -0.05031 -0.06850 0.19121 165 3S -0.17779 -0.11991 0.70850 -0.23121 -0.20720 166 3PX 0.12962 -0.18143 0.17122 -0.19927 -0.04893 167 3PY -0.25000 -0.00800 -0.20172 -0.15553 0.02037 168 3PZ 0.13386 0.05662 0.06237 0.13420 -0.42115 169 4XX -0.14427 -0.04578 -0.00547 -0.04907 0.08411 170 4YY 0.43048 0.00306 -0.05041 0.20206 -0.01549 171 4ZZ -0.21865 0.07889 -0.07600 -0.09299 -0.04081 172 4XY -0.32688 -0.04765 -0.00935 -0.03002 0.05369 173 4XZ 0.18693 0.00857 0.01108 0.04211 0.07525 174 4YZ 0.00775 0.00889 -0.06348 -0.00302 0.37973 175 23 O 1S -0.01318 0.00777 -0.01627 -0.01399 0.01122 176 2S 0.01159 0.00654 -0.19176 0.01388 -0.00653 177 2PX 0.03048 -0.01866 -0.01144 -0.07681 -0.05678 178 2PY 0.18861 -0.00398 -0.01999 0.12022 -0.02816 179 2PZ 0.06692 0.03438 -0.05039 0.06639 0.19200 180 3S 0.17798 -0.12051 0.70865 0.23399 -0.20463 181 3PX -0.12976 -0.18145 0.17109 0.19990 -0.04659 182 3PY -0.24995 0.00817 0.20211 -0.15515 -0.02208 183 3PZ -0.13378 0.05680 0.06248 -0.12959 -0.42264 184 4XX 0.14415 -0.04589 -0.00565 0.04819 0.08464 185 4YY -0.43050 0.00357 -0.05002 -0.20193 -0.01771 186 4ZZ 0.21878 0.07864 -0.07619 0.09335 -0.03977 187 4XY -0.32687 0.04801 0.00954 -0.02947 -0.05388 188 4XZ -0.18692 0.00873 0.01122 -0.04281 0.07480 189 4YZ 0.00781 -0.00891 0.06347 0.00107 -0.37978 141 142 143 144 145 V V V V V Eigenvalues -- 1.98890 2.01320 2.01548 2.02325 2.05930 1 1 C 1S 0.00522 -0.00918 0.01019 0.01044 0.00453 2 2S 0.16853 -0.05723 0.45316 0.05654 0.13671 3 2PX 0.02970 0.00705 0.03159 0.05743 0.02365 4 2PY 0.01946 0.05014 -0.08766 -0.13733 -0.01511 5 2PZ -0.06802 0.00355 -0.12950 -0.01352 -0.02537 6 3S -0.57643 0.51746 -1.60941 -0.49571 0.02021 7 3PX -0.16736 -0.06162 -0.23851 -0.05939 -0.04224 8 3PY 0.11813 0.02089 0.72168 0.12663 0.02156 9 3PZ 0.43445 -0.10858 0.72329 0.10993 0.06501 10 4XX -0.01739 -0.04552 0.01155 0.14836 0.13763 11 4YY 0.03044 0.03422 0.09925 -0.15873 -0.07029 12 4ZZ 0.00093 0.00299 -0.12498 0.04468 -0.03692 13 4XY -0.07738 -0.07169 -0.07075 0.17775 -0.00413 14 4XZ 0.00846 -0.01138 0.03020 0.10595 -0.00924 15 4YZ 0.00814 0.22205 -0.09714 -0.31487 0.15631 16 2 C 1S -0.00522 -0.00913 -0.01020 0.01047 0.00453 17 2S -0.16840 -0.05493 -0.45297 0.05804 0.13673 18 2PX -0.02966 0.00722 -0.03133 0.05752 0.02363 19 2PY 0.01957 -0.04963 -0.08744 0.13762 0.01510 20 2PZ 0.06798 0.00292 0.12938 -0.01393 -0.02534 21 3S 0.57605 0.50911 1.61051 -0.50122 0.02016 22 3PX 0.16732 -0.06285 0.23785 -0.06028 -0.04225 23 3PY 0.11814 -0.02489 0.72120 -0.12914 -0.02162 24 3PZ -0.43449 -0.10496 -0.72352 0.11249 0.06510 25 4XX 0.01747 -0.04547 -0.01119 0.14843 0.13755 26 4YY -0.03070 0.03478 -0.09979 -0.15852 -0.07029 27 4ZZ -0.00074 0.00228 0.12524 0.04434 -0.03688 28 4XY -0.07752 0.07202 -0.07097 -0.17743 0.00423 29 4XZ -0.00840 -0.01118 -0.02982 0.10596 -0.00934 30 4YZ 0.00846 -0.22146 -0.09733 0.31518 -0.15630 31 3 C 1S 0.00057 0.01475 -0.00629 0.00011 0.00460 32 2S 0.18400 0.45967 0.19363 -0.51380 0.22270 33 2PX 0.04841 -0.06409 0.13120 0.00077 -0.08250 34 2PY 0.06246 0.08394 0.04435 -0.17142 0.04159 35 2PZ -0.07050 0.05283 -0.12458 -0.05473 0.09141 36 3S -0.44513 -1.02069 -0.65662 0.77339 -0.39421 37 3PX -0.18256 0.21462 -0.51709 0.00175 0.05769 38 3PY -0.10543 -0.38914 -0.61784 0.63641 -0.20514 39 3PZ -0.04612 0.00598 0.13133 0.17937 -0.02582 40 4XX -0.04981 0.01217 -0.16375 0.04179 -0.02346 41 4YY -0.07454 0.08613 0.13793 -0.07805 0.10050 42 4ZZ 0.09544 -0.10942 0.00821 0.04571 -0.08274 43 4XY -0.17737 0.05961 -0.26619 -0.04038 -0.03962 44 4XZ 0.08114 -0.05914 0.16226 -0.13554 -0.05228 45 4YZ 0.02006 -0.03214 0.12958 0.06041 -0.09195 46 4 C 1S 0.00108 0.00141 -0.01903 0.01322 -0.00751 47 2S 0.28281 -0.11441 0.29248 -0.03729 -0.18270 48 2PX -0.10869 -0.05554 -0.18726 0.06115 0.01921 49 2PY 0.01486 -0.06368 -0.02686 0.03836 -0.05958 50 2PZ 0.04222 -0.01784 0.10346 -0.02990 -0.00704 51 3S -0.41158 0.30550 0.33161 -0.27565 0.28754 52 3PX 0.47227 -0.10265 0.56271 0.00168 -0.15100 53 3PY -0.23149 0.07740 0.01863 -0.06353 0.08686 54 3PZ 0.19411 0.08471 0.35646 -0.03692 0.13921 55 4XX -0.00096 -0.11630 0.02634 0.07208 0.02100 56 4YY 0.04599 0.12587 0.08960 0.02633 0.04535 57 4ZZ -0.07380 -0.01231 -0.14678 -0.06921 -0.07492 58 4XY 0.10748 0.04934 0.12048 0.09313 0.00919 59 4XZ 0.13516 -0.10829 0.22118 -0.12266 -0.09141 60 4YZ 0.04328 0.10016 0.22049 -0.13421 -0.02456 61 5 C 1S -0.00108 0.00131 0.01907 0.01315 -0.00750 62 2S -0.28283 -0.11295 -0.29347 -0.03629 -0.18249 63 2PX 0.10872 -0.05648 0.18720 0.06053 0.01914 64 2PY 0.01483 0.06386 -0.02655 -0.03826 0.05959 65 2PZ -0.04221 -0.01731 -0.10364 -0.02954 -0.00703 66 3S 0.41167 0.30728 -0.33039 -0.27453 0.28691 67 3PX -0.47233 -0.09987 -0.56342 0.00347 -0.15036 68 3PY -0.23133 -0.07777 0.01841 0.06345 -0.08672 69 3PZ -0.19418 0.08658 -0.35587 -0.03582 0.13947 70 4XX 0.00113 -0.11610 -0.02647 0.07217 0.02105 71 4YY -0.04612 0.12638 -0.08897 0.02656 0.04536 72 4ZZ 0.07377 -0.01316 0.14636 -0.06964 -0.07499 73 4XY 0.10751 -0.04982 0.12000 -0.09349 -0.00918 74 4XZ -0.13536 -0.10728 -0.22249 -0.12189 -0.09126 75 4YZ 0.04327 -0.10128 0.22031 0.13351 0.02450 76 6 C 1S -0.00056 0.01471 0.00638 0.00009 0.00459 77 2S -0.18430 0.46042 -0.19262 -0.51314 0.22258 78 2PX -0.04843 -0.06338 -0.13165 0.00118 -0.08241 79 2PY 0.06262 -0.08413 0.04446 0.17125 -0.04167 80 2PZ 0.07036 0.05221 0.12470 -0.05515 0.09139 81 3S 0.44529 -1.02353 0.65287 0.77115 -0.39369 82 3PX 0.18257 0.21177 0.51846 0.00008 0.05731 83 3PY -0.10558 0.39250 -0.61725 -0.63425 0.20502 84 3PZ 0.04646 0.00667 -0.13062 0.17972 -0.02606 85 4XX 0.04980 0.01135 0.16402 0.04126 -0.02339 86 4YY 0.07450 0.08697 -0.13770 -0.07762 0.10043 87 4ZZ -0.09544 -0.10948 -0.00879 0.04574 -0.08270 88 4XY -0.17741 -0.05828 -0.26645 0.04134 0.03982 89 4XZ -0.08125 -0.05827 -0.16310 -0.13495 -0.05211 90 4YZ 0.01993 0.03153 0.12945 -0.06083 0.09212 91 7 H 1S -0.04962 -0.17289 0.03571 0.27075 -0.08780 92 2S -0.11089 -0.01313 -0.22754 -0.09394 0.00316 93 8 H 1S 0.04985 -0.17267 -0.03574 0.27080 -0.08788 94 2S 0.11088 -0.01434 0.22722 -0.09476 0.00314 95 9 H 1S 0.10041 -0.03005 -0.15740 0.11914 -0.04983 96 2S -0.03343 -0.01640 -0.14269 0.11924 -0.03526 97 10 H 1S -0.07566 0.12413 -0.18176 0.04337 0.00682 98 2S -0.14415 -0.06746 -0.17563 0.03260 0.00154 99 11 H 1S 0.07568 0.12322 0.18257 0.04281 0.00670 100 2S 0.14414 -0.06831 0.17535 0.03203 0.00137 101 12 H 1S -0.10043 -0.03106 0.15748 0.11865 -0.04976 102 2S 0.03347 -0.01721 0.14293 0.11870 -0.03534 103 13 H 1S -0.07766 -0.02758 -0.01490 0.12868 0.04172 104 2S -0.10571 -0.02509 -0.16138 -0.00514 0.01926 105 14 H 1S 0.07771 -0.02767 0.01531 0.12867 0.04161 106 2S 0.10572 -0.02604 0.16128 -0.00566 0.01912 107 15 C 1S -0.00001 -0.03836 -0.00015 -0.03347 -0.02130 108 2S 0.00001 -0.27239 -0.00102 -0.17299 0.06550 109 2PX 0.00001 0.05837 0.00023 0.05644 0.11807 110 2PY -0.28685 -0.00049 0.18134 -0.00021 -0.00001 111 2PZ -0.00004 0.04167 0.00011 0.00972 -0.13651 112 3S 0.00018 1.26294 0.00503 1.06930 0.80188 113 3PX -0.00008 0.21514 0.00089 0.16416 -0.28767 114 3PY 0.17157 0.00024 -0.08616 0.00010 0.00006 115 3PZ -0.00018 -0.43221 -0.00077 0.27305 -0.56966 116 4XX 0.00001 0.11793 0.00016 -0.10904 0.06166 117 4YY 0.00001 -0.21988 -0.00080 -0.20108 0.03700 118 4ZZ -0.00003 0.10088 0.00073 0.36475 -0.07719 119 4XY 0.59516 0.00087 -0.32279 0.00037 0.00000 120 4XZ 0.00014 -0.01956 0.00005 0.07376 0.43843 121 4YZ -0.23755 -0.00041 0.14677 -0.00015 -0.00009 122 16 C 1S 0.00014 -0.00263 -0.00344 0.00581 0.00037 123 2S -0.11709 0.10815 0.20877 0.31596 0.13538 124 2PX 0.05792 -0.21834 -0.00521 -0.01647 0.01609 125 2PY -0.07311 -0.00705 0.01046 0.11363 0.21796 126 2PZ -0.01369 0.05399 0.08252 0.00512 -0.01444 127 3S -0.27189 0.48180 -0.85805 -0.16076 0.05342 128 3PX 0.32212 0.42361 0.55392 0.05363 -0.10810 129 3PY -0.12721 -0.39883 -0.40086 -0.35901 -0.22995 130 3PZ -0.56473 -0.13907 -0.93295 -0.26728 0.14296 131 4XX 0.09355 -0.12215 -0.06563 -0.10469 0.35835 132 4YY -0.08764 0.03067 0.03715 -0.12135 -0.43300 133 4ZZ -0.06320 0.13760 -0.03871 0.21633 0.13667 134 4XY -0.06776 -0.09562 -0.02863 -0.01451 0.02728 135 4XZ -0.14733 0.36660 -0.15714 -0.07573 -0.04072 136 4YZ 0.03979 0.18781 -0.08352 0.15067 -0.06886 137 17 C 1S -0.00015 -0.00264 0.00344 0.00579 0.00038 138 2S 0.11701 0.10936 -0.20744 0.31651 0.13582 139 2PX -0.05794 -0.21831 0.00400 -0.01644 0.01614 140 2PY -0.07313 0.00698 0.01010 -0.11364 -0.21792 141 2PZ 0.01365 0.05443 -0.08222 0.00535 -0.01437 142 3S 0.27211 0.47722 0.86036 -0.16323 0.05133 143 3PX -0.32211 0.42623 -0.55150 0.05530 -0.10773 144 3PY -0.12716 0.40074 -0.39766 0.36010 0.23063 145 3PZ 0.56475 -0.14388 0.93168 -0.27035 0.14177 146 4XX -0.09343 -0.12256 0.06486 -0.10483 0.35827 147 4YY 0.08757 0.03088 -0.03752 -0.12126 -0.43301 148 4ZZ 0.06315 0.13745 0.04012 0.21614 0.13665 149 4XY -0.06764 0.09571 -0.02811 0.01463 -0.02733 150 4XZ 0.14725 0.36575 0.15894 -0.07636 -0.04094 151 4YZ 0.03970 -0.18742 -0.08478 -0.15040 0.06885 152 18 H 1S 0.00008 -0.13967 -0.00095 -0.42778 0.21747 153 2S 0.00002 0.04231 -0.00011 -0.14269 0.01801 154 19 H 1S -0.15509 -0.25870 -0.15287 -0.24660 0.08962 155 2S -0.16047 -0.21125 -0.30088 -0.08138 -0.01817 156 20 H 1S 0.15501 -0.25942 0.15097 -0.24712 0.08945 157 2S 0.16045 -0.21278 0.29949 -0.08233 -0.01843 158 21 H 1S -0.00015 -0.22406 -0.00078 -0.12406 -0.51847 159 2S -0.00005 -0.19374 -0.00049 0.00240 -0.20138 160 22 O 1S 0.02358 -0.00458 0.00006 -0.00237 0.02092 161 2S -0.04038 0.48873 0.33346 0.23014 0.15416 162 2PX 0.22153 0.13733 -0.07826 -0.06043 -0.18405 163 2PY 0.16808 -0.09176 -0.17481 -0.04741 -0.01809 164 2PZ -0.10049 -0.13859 -0.00962 0.03928 0.00364 165 3S -0.44346 -0.91883 -0.90359 -0.41972 -0.64724 166 3PX -0.39445 -0.09975 -0.04913 0.16845 0.32954 167 3PY -0.06724 0.19097 0.30072 0.08271 0.22326 168 3PZ 0.17575 0.18684 0.09282 -0.13858 0.14597 169 4XX 0.02046 0.00870 0.06582 0.02130 -0.03527 170 4YY 0.08984 0.17712 -0.00791 0.08635 0.05407 171 4ZZ -0.07281 -0.00104 0.09467 -0.03895 0.08658 172 4XY 0.25567 -0.04615 -0.05341 -0.08000 -0.16883 173 4XZ -0.08358 0.17457 0.04059 0.09904 -0.10856 174 4YZ -0.06864 0.01602 0.04370 0.16712 -0.14131 175 23 O 1S -0.02358 -0.00458 -0.00008 -0.00236 0.02093 176 2S 0.04050 0.49049 -0.33022 0.23112 0.15451 177 2PX -0.22156 0.13691 0.07876 -0.06055 -0.18395 178 2PY 0.16812 0.09268 -0.17421 0.04788 0.01817 179 2PZ 0.10044 -0.13863 0.00903 0.03918 0.00361 180 3S 0.44317 -0.92348 0.89721 -0.42253 -0.64835 181 3PX 0.39458 -0.10003 0.04913 0.16812 0.32908 182 3PY -0.06736 -0.19250 0.29936 -0.08357 -0.22351 183 3PZ -0.17564 0.18729 -0.09229 -0.13820 0.14609 184 4XX -0.02050 0.00901 -0.06573 0.02147 -0.03522 185 4YY -0.08982 0.17712 0.00911 0.08636 0.05413 186 4ZZ 0.07286 -0.00055 -0.09473 -0.03866 0.08662 187 4XY 0.25574 0.04651 -0.05297 0.08008 0.16874 188 4XZ 0.08348 0.17479 -0.03944 0.09916 -0.10863 189 4YZ -0.06849 -0.01628 0.04312 -0.16721 0.14126 146 147 148 149 150 V V V V V Eigenvalues -- 2.07782 2.09882 2.11356 2.18119 2.18368 1 1 C 1S 0.02662 -0.00199 0.00623 0.01261 -0.00524 2 2S 0.33916 -0.27288 0.33447 0.21448 -0.22721 3 2PX 0.00506 -0.02687 0.01677 0.00060 0.01293 4 2PY -0.08324 0.04669 -0.14014 -0.00334 0.03805 5 2PZ -0.04507 0.14366 -0.03888 -0.06374 0.04005 6 3S -0.86819 0.87743 -0.15088 -0.61096 -0.04065 7 3PX -0.17052 0.03733 0.03064 -0.03776 0.03229 8 3PY 0.02429 -0.07562 0.18894 0.36651 -0.16363 9 3PZ 0.54155 -0.35517 0.12218 0.18096 -0.16667 10 4XX 0.23681 -0.08453 0.23572 0.01525 -0.00672 11 4YY -0.02877 -0.10254 -0.29350 0.02167 0.03598 12 4ZZ -0.17601 0.13771 0.10174 -0.02595 -0.01720 13 4XY 0.00479 -0.06094 0.03390 0.08880 0.07669 14 4XZ 0.20464 -0.23180 -0.11749 0.01920 0.08779 15 4YZ 0.11656 -0.04124 0.09892 0.01433 -0.15298 16 2 C 1S 0.02663 0.00192 0.00623 -0.01261 -0.00524 17 2S 0.33989 0.27152 0.33502 -0.21417 -0.22741 18 2PX 0.00512 0.02687 0.01680 -0.00062 0.01294 19 2PY 0.08346 0.04624 0.14022 -0.00332 -0.03808 20 2PZ -0.04533 -0.14350 -0.03926 0.06366 0.04021 21 3S -0.87130 -0.87493 -0.15134 0.61125 -0.04214 22 3PX -0.17078 -0.03701 0.03078 0.03759 0.03170 23 3PY -0.02514 -0.07535 -0.18895 0.36624 0.16359 24 3PZ 0.54260 0.35372 0.12249 -0.18073 -0.16578 25 4XX 0.23696 0.08365 0.23599 -0.01536 -0.00684 26 4YY -0.02854 0.10317 -0.29324 -0.02164 0.03583 27 4ZZ -0.17635 -0.13762 0.10135 0.02599 -0.01701 28 4XY -0.00482 -0.06099 -0.03389 0.08896 -0.07656 29 4XZ 0.20528 0.23141 -0.11715 -0.01928 0.08779 30 4YZ -0.11641 -0.04081 -0.09909 0.01409 0.15299 31 3 C 1S -0.01125 -0.02602 0.00399 -0.00983 -0.00960 32 2S -0.18396 -0.37180 -0.02314 -0.02652 -0.20655 33 2PX -0.08786 0.08552 -0.05785 0.05886 0.05234 34 2PY 0.02345 0.05579 -0.03375 0.01836 -0.04112 35 2PZ 0.17742 0.06304 0.09846 -0.07603 -0.08097 36 3S 0.92402 1.45645 -0.02884 0.20714 0.36893 37 3PX 0.21512 -0.33222 -0.21389 -0.09874 -0.12262 38 3PY 0.52944 0.37045 -0.22153 -0.00012 0.18741 39 3PZ 0.11604 -0.31021 -0.10766 0.15520 0.08830 40 4XX 0.35946 0.22490 -0.07066 -0.01202 -0.09750 41 4YY -0.18813 -0.14107 0.13501 0.02317 0.01653 42 4ZZ -0.09845 -0.00948 -0.08624 -0.01822 0.09497 43 4XY 0.17905 -0.11078 -0.08080 -0.05712 -0.13035 44 4XZ -0.04855 0.24321 -0.06849 -0.04763 0.00455 45 4YZ 0.06546 -0.28373 -0.07477 0.05185 -0.06132 46 4 C 1S 0.02152 0.01302 -0.00922 0.01408 0.00383 47 2S -0.34235 0.04326 -0.06424 0.29333 0.12642 48 2PX 0.08354 0.04454 -0.00264 -0.05940 -0.01202 49 2PY -0.08853 -0.04300 -0.01198 0.01019 0.03254 50 2PZ -0.11468 -0.02502 0.03432 0.01130 0.00195 51 3S -0.23286 -0.72752 0.22011 -0.72337 -0.16428 52 3PX -0.28081 0.20107 0.15623 0.30209 0.01949 53 3PY 0.19471 -0.09853 0.03554 -0.25790 -0.09055 54 3PZ -0.14648 -0.12923 0.42338 -0.00480 -0.19062 55 4XX -0.08175 -0.03380 0.28303 -0.01343 -0.23819 56 4YY 0.25259 -0.07681 -0.02924 0.03494 -0.02209 57 4ZZ -0.09726 0.12723 -0.28090 -0.05424 0.25406 58 4XY 0.27447 -0.19875 -0.16411 0.08697 0.06626 59 4XZ -0.16623 0.11227 -0.19489 0.05862 0.09812 60 4YZ 0.15361 -0.08845 -0.29413 0.08347 0.05555 61 5 C 1S 0.02147 -0.01305 -0.00924 -0.01409 0.00378 62 2S -0.34263 -0.04260 -0.06422 -0.29357 0.12583 63 2PX 0.08341 -0.04470 -0.00270 0.05942 -0.01201 64 2PY 0.08853 -0.04317 0.01183 0.01026 -0.03249 65 2PZ -0.11456 0.02515 0.03432 -0.01128 0.00201 66 3S -0.23010 0.72781 0.22079 0.72377 -0.16142 67 3PX -0.28093 -0.20095 0.15575 -0.30223 0.01894 68 3PY -0.19551 -0.09820 -0.03554 -0.25800 0.08984 69 3PZ -0.14600 0.12883 0.42391 0.00490 -0.19047 70 4XX -0.08168 0.03349 0.28328 0.01379 -0.23838 71 4YY 0.25287 0.07650 -0.02921 -0.03495 -0.02210 72 4ZZ -0.09764 -0.12673 -0.28125 0.05391 0.25433 73 4XY -0.27473 -0.19844 0.16352 0.08706 -0.06589 74 4XZ -0.16660 -0.11175 -0.19480 -0.05872 0.09795 75 4YZ -0.15377 -0.08857 0.29394 0.08346 -0.05540 76 6 C 1S -0.01119 0.02606 0.00401 0.00985 -0.00955 77 2S -0.18324 0.37242 -0.02291 0.02704 -0.20572 78 2PX -0.08806 -0.08530 -0.05796 -0.05894 0.05226 79 2PY -0.02331 0.05576 0.03391 0.01828 0.04100 80 2PZ 0.17733 -0.06357 0.09833 0.07612 -0.08093 81 3S 0.92075 -1.45922 -0.03031 -0.20826 0.36600 82 3PX 0.21556 0.33224 -0.21348 0.09911 -0.12271 83 3PY -0.52790 0.37133 0.22131 0.00020 -0.18581 84 3PZ 0.11641 0.31017 -0.10673 -0.15529 0.08776 85 4XX 0.35879 -0.22540 -0.07100 0.01215 -0.09768 86 4YY -0.18746 0.14129 0.13506 -0.02320 0.01665 87 4ZZ -0.09857 0.00967 -0.08611 0.01808 0.09498 88 4XY -0.17910 -0.11050 0.08062 -0.05736 0.13037 89 4XZ -0.04892 -0.24317 -0.06893 0.04766 0.00461 90 4YZ -0.06597 -0.28369 0.07410 0.05175 0.06157 91 7 H 1S 0.05677 -0.15349 -0.10698 0.02116 0.17822 92 2S -0.12326 0.05415 -0.00376 -0.06343 0.03106 93 8 H 1S 0.05721 0.15348 -0.10674 -0.02145 0.17807 94 2S -0.12354 -0.05390 -0.00381 0.06336 0.03087 95 9 H 1S 0.11487 0.05365 -0.14769 -0.02688 0.01528 96 2S 0.15983 -0.08838 -0.08761 -0.03785 0.01547 97 10 H 1S 0.31298 -0.06347 -0.25212 0.03089 0.12836 98 2S 0.07937 0.07994 -0.08654 -0.07609 0.01741 99 11 H 1S 0.31300 0.06334 -0.25197 -0.03107 0.12817 100 2S 0.07908 -0.07996 -0.08672 0.07608 0.01751 101 12 H 1S 0.11434 -0.05355 -0.14759 0.02690 0.01518 102 2S 0.15986 0.08822 -0.08729 0.03791 0.01518 103 13 H 1S -0.03995 0.01001 0.38508 -0.04803 -0.18780 104 2S -0.01012 -0.01250 0.04947 -0.05444 -0.01500 105 14 H 1S -0.03995 -0.01052 0.38499 0.04821 -0.18758 106 2S -0.01021 0.01245 0.04931 0.05444 -0.01482 107 15 C 1S 0.01867 -0.00003 0.00406 0.00002 -0.03081 108 2S 0.03163 0.00020 -0.22081 0.00035 -0.43012 109 2PX -0.05185 0.00018 -0.08212 0.00001 0.00026 110 2PY 0.00002 0.03416 -0.00003 -0.05471 -0.00002 111 2PZ 0.01732 -0.00008 0.03870 0.00000 0.00801 112 3S -0.51495 0.00071 0.03355 -0.00087 1.07759 113 3PX 0.07714 -0.00055 0.42139 -0.00054 0.65766 114 3PY -0.00008 -0.09443 -0.00008 -0.02367 -0.00004 115 3PZ 0.25725 -0.00054 0.06380 0.00029 -0.43050 116 4XX -0.00236 -0.00008 0.11658 -0.00030 0.36774 117 4YY 0.11654 -0.00028 0.18321 -0.00021 0.27647 118 4ZZ -0.11506 0.00036 -0.30187 0.00050 -0.64644 119 4XY 0.00007 0.02006 0.00010 0.21533 0.00018 120 4XZ -0.14228 0.00048 -0.25577 0.00015 -0.20901 121 4YZ 0.00019 0.23812 0.00013 0.44903 0.00041 122 16 C 1S 0.00579 0.02892 0.00780 0.02870 0.02947 123 2S 0.00974 0.76559 -0.02252 0.46062 0.64113 124 2PX 0.09166 0.11830 -0.03401 -0.15836 -0.04735 125 2PY -0.00986 -0.02275 -0.03319 -0.03130 0.21265 126 2PZ -0.02807 0.09469 -0.00263 0.19470 0.08620 127 3S -0.25229 -2.89403 -0.16663 -1.89551 -0.67016 128 3PX -0.25279 0.01995 0.13973 0.99586 0.25760 129 3PY 0.14575 -0.70137 0.10185 -1.06091 -0.44817 130 3PZ 0.13684 -1.03945 -0.05245 -1.16612 -0.54593 131 4XX 0.00926 -0.16354 0.00828 -0.06234 0.16233 132 4YY 0.01789 -0.00216 0.04621 0.00356 -0.24318 133 4ZZ -0.03187 0.03709 -0.02886 0.09714 0.08458 134 4XY 0.06308 0.14634 0.05373 0.18445 0.08436 135 4XZ -0.01792 -0.17503 0.13930 0.41982 0.14892 136 4YZ -0.10721 0.08403 0.01979 0.15708 0.10903 137 17 C 1S 0.00574 -0.02896 0.00776 -0.02875 0.02941 138 2S 0.00831 -0.76562 -0.02373 -0.46179 0.64016 139 2PX 0.09147 -0.11847 -0.03418 0.15841 -0.04715 140 2PY 0.00982 -0.02296 0.03314 -0.03096 -0.21271 141 2PZ -0.02823 -0.09461 -0.00280 -0.19484 0.08589 142 3S -0.24663 2.89536 -0.16249 1.89689 -0.66586 143 3PX -0.25295 -0.01970 0.13976 -0.99627 0.25606 144 3PY -0.14722 -0.70052 -0.10268 -1.06149 0.44604 145 3PZ 0.13883 1.03943 -0.05118 1.16711 -0.54370 146 4XX 0.00955 0.16372 0.00854 0.06212 0.16244 147 4YY 0.01790 0.00177 0.04624 -0.00319 -0.24316 148 4ZZ -0.03194 -0.03687 -0.02901 -0.09727 0.08444 149 4XY -0.06285 0.14658 -0.05348 0.18458 -0.08396 150 4XZ -0.01762 0.17487 0.13928 -0.42006 0.14845 151 4YZ 0.10736 0.08393 -0.01959 0.15733 -0.10872 152 18 H 1S 0.04577 -0.00008 0.11334 -0.00024 0.31256 153 2S -0.04619 0.00011 -0.02941 0.00004 -0.02103 154 19 H 1S 0.16208 -0.02009 0.03479 -0.15619 -0.06312 155 2S 0.11902 -0.14108 0.01696 -0.49064 -0.22452 156 20 H 1S 0.16216 0.01973 0.03472 0.15632 -0.06285 157 2S 0.11926 0.14068 0.01709 0.49092 -0.22369 158 21 H 1S 0.22799 -0.00059 0.24614 -0.00002 0.05369 159 2S 0.11567 -0.00029 0.09599 0.00002 -0.06363 160 22 O 1S 0.00551 0.00816 0.00316 0.02036 0.01572 161 2S -0.23102 0.33263 -0.12521 -0.13943 -0.13010 162 2PX -0.02399 0.08166 0.09791 -0.11847 0.04685 163 2PY 0.04987 -0.03872 0.07325 0.09836 0.11781 164 2PZ 0.01677 0.01078 -0.01533 0.13597 -0.04546 165 3S 0.32536 -1.10315 0.16859 -0.59987 0.03505 166 3PX -0.00467 -0.45906 -0.08030 -0.11465 0.23700 167 3PY -0.07794 0.17839 -0.05965 0.03144 -0.03125 168 3PZ -0.03385 0.04663 -0.07419 -0.14759 -0.00005 169 4XX 0.09916 0.04720 0.09362 0.18041 0.18980 170 4YY -0.07659 0.12089 -0.02459 -0.04098 -0.01802 171 4ZZ -0.07086 -0.02954 -0.08830 -0.13065 -0.15111 172 4XY 0.06352 0.01693 0.07979 0.13609 -0.01741 173 4XZ 0.01968 -0.05394 0.03824 -0.16304 0.15441 174 4YZ 0.03518 0.11030 0.03184 0.27241 0.04353 175 23 O 1S 0.00549 -0.00816 0.00314 -0.02038 0.01569 176 2S -0.23165 -0.33178 -0.12547 0.13964 -0.13005 177 2PX -0.02420 -0.08186 0.09780 0.11839 0.04696 178 2PY -0.04990 -0.03847 -0.07317 0.09854 -0.11769 179 2PZ 0.01674 -0.01080 -0.01538 -0.13590 -0.04564 180 3S 0.32751 1.10160 0.16987 0.59970 0.03647 181 3PX -0.00371 0.45929 -0.07961 0.11421 0.23738 182 3PY 0.07827 0.17799 0.05969 0.03139 0.03139 183 3PZ -0.03394 -0.04627 -0.07424 0.14761 0.00017 184 4XX 0.09911 -0.04759 0.09353 -0.18076 0.18954 185 4YY -0.07683 -0.12062 -0.02479 0.04102 -0.01802 186 4ZZ -0.07082 0.02990 -0.08813 0.13093 -0.15093 187 4XY -0.06348 0.01729 -0.07978 0.13606 0.01765 188 4XZ 0.01986 0.05380 0.03841 0.16276 0.15463 189 4YZ -0.03498 0.11049 -0.03170 0.27249 -0.04304 151 152 153 154 155 V V V V V Eigenvalues -- 2.23787 2.26190 2.27829 2.27965 2.31630 1 1 C 1S -0.00648 -0.00848 -0.00420 -0.02784 0.00784 2 2S -0.14693 -0.39038 0.04965 -0.38675 0.16087 3 2PX 0.02348 -0.01851 0.03642 -0.07376 0.01283 4 2PY 0.03838 0.09394 -0.00177 -0.07273 0.00554 5 2PZ -0.03578 0.09683 -0.04389 0.05661 0.06066 6 3S 1.50225 0.43112 0.05471 2.98680 -1.41603 7 3PX 0.45563 -0.09532 0.01854 0.60634 0.09632 8 3PY -0.53540 -0.04539 0.07280 -1.03300 0.66551 9 3PZ -0.43772 -0.26898 0.05177 -1.62217 0.77802 10 4XX 0.25726 -0.27250 0.05608 -0.15012 0.08156 11 4YY 0.02021 0.19188 -0.01876 0.07037 -0.03678 12 4ZZ -0.20385 0.09447 -0.04985 0.11177 -0.12944 13 4XY -0.19422 -0.04919 0.06066 0.39481 -0.33584 14 4XZ -0.20482 0.14871 -0.11324 -0.06646 -0.35816 15 4YZ -0.02498 -0.02049 -0.03432 0.03782 -0.18240 16 2 C 1S 0.00648 -0.00847 -0.00424 0.02783 -0.00787 17 2S 0.14742 -0.39009 0.04899 0.38731 -0.16122 18 2PX -0.02349 -0.01845 0.03629 0.07384 -0.01266 19 2PY 0.03853 -0.09391 0.00189 -0.07255 0.00521 20 2PZ 0.03565 0.09675 -0.04371 -0.05686 -0.06067 21 3S -1.50215 0.42941 0.05909 -2.98670 1.41680 22 3PX -0.45555 -0.09585 0.01965 -0.60609 -0.09602 23 3PY -0.53586 0.04496 -0.07138 -1.03357 0.66579 24 3PZ 0.43780 -0.26808 0.04935 1.62221 -0.77829 25 4XX -0.25711 -0.27257 0.05590 0.15018 -0.08141 26 4YY -0.02062 0.19198 -0.01871 -0.07066 0.03718 27 4ZZ 0.20410 0.09444 -0.04970 -0.11154 0.12878 28 4XY -0.19416 0.04921 -0.06112 0.39487 -0.33638 29 4XZ 0.20479 0.14899 -0.11358 0.06639 0.35731 30 4YZ -0.02507 0.02052 0.03432 0.03785 -0.18222 31 3 C 1S -0.00555 0.00532 0.00966 -0.03398 0.00911 32 2S -0.41115 0.13904 -0.07447 -0.39056 0.43270 33 2PX -0.01151 0.03075 -0.00406 0.00370 -0.00154 34 2PY -0.10840 -0.00041 -0.03924 -0.01193 0.07795 35 2PZ 0.01858 -0.06480 -0.00239 0.10897 -0.08123 36 3S 1.18064 -0.46697 -0.08735 2.70708 -1.25866 37 3PX 0.48256 0.32938 -0.09213 0.41652 0.13404 38 3PY 0.98414 0.22501 0.01415 1.54093 -0.74970 39 3PZ 0.20243 0.05048 -0.01241 0.05293 0.20853 40 4XX 0.17412 0.21912 0.03618 0.36078 -0.08150 41 4YY -0.23213 -0.31182 0.10468 -0.07208 0.01493 42 4ZZ 0.10862 0.07264 -0.10154 -0.20771 -0.01199 43 4XY 0.24436 0.18445 -0.12512 0.10230 0.24191 44 4XZ 0.04092 0.04998 -0.06673 -0.00021 0.11201 45 4YZ 0.18051 0.17609 -0.04718 0.05633 -0.06935 46 4 C 1S 0.02874 0.01047 -0.00125 0.03964 0.00488 47 2S 0.20238 0.03211 -0.03611 0.26121 -0.17675 48 2PX 0.04026 0.03765 -0.00640 0.06883 -0.02007 49 2PY 0.01775 0.02673 -0.00371 -0.02162 -0.08017 50 2PZ -0.05580 0.02808 -0.00765 -0.06285 0.00305 51 3S -1.56512 -0.13341 0.09657 -2.23615 0.71251 52 3PX -0.03475 0.09411 -0.07303 0.37528 -0.17342 53 3PY -0.42506 -0.03994 -0.02271 -0.42867 -0.10863 54 3PZ -0.23641 -0.12601 0.01161 -0.52975 -0.13414 55 4XX 0.11348 0.39927 -0.11356 0.26681 0.01974 56 4YY -0.04742 0.01867 -0.00749 -0.08579 -0.17173 57 4ZZ -0.08168 -0.38836 0.13320 -0.18292 0.23234 58 4XY 0.19828 -0.12551 0.07568 0.24109 0.15660 59 4XZ -0.18564 0.08557 -0.06165 0.08942 0.19406 60 4YZ 0.20770 -0.03054 0.02765 0.28727 0.10472 61 5 C 1S -0.02876 0.01042 -0.00119 -0.03966 -0.00490 62 2S -0.20253 0.03199 -0.03568 -0.26146 0.17706 63 2PX -0.04031 0.03759 -0.00634 -0.06893 0.02003 64 2PY 0.01783 -0.02682 0.00376 -0.02148 -0.08030 65 2PZ 0.05589 0.02816 -0.00776 0.06288 -0.00305 66 3S 1.56568 -0.13151 0.09330 2.23693 -0.71241 67 3PX 0.03464 0.09358 -0.07244 -0.37562 0.17308 68 3PY -0.42516 0.03939 0.02342 -0.42882 -0.10863 69 3PZ 0.23670 -0.12519 0.01082 0.52993 0.13402 70 4XX -0.11343 0.39912 -0.11317 -0.26723 -0.01958 71 4YY 0.04735 0.01882 -0.00762 0.08576 0.17121 72 4ZZ 0.08169 -0.38842 0.13293 0.18337 -0.23209 73 4XY 0.19832 0.12580 -0.07619 0.24099 0.15652 74 4XZ 0.18542 0.08561 -0.06160 -0.08973 -0.19396 75 4YZ 0.20804 0.03100 -0.02840 0.28747 0.10453 76 6 C 1S 0.00557 0.00535 0.00962 0.03401 -0.00910 77 2S 0.41132 0.13930 -0.07489 0.39056 -0.43280 78 2PX 0.01147 0.03071 -0.00405 -0.00370 0.00153 79 2PY -0.10835 0.00043 0.03920 -0.01182 0.07792 80 2PZ -0.01850 -0.06479 -0.00225 -0.10895 0.08113 81 3S -1.18134 -0.46903 -0.08354 -2.70781 1.25830 82 3PX -0.48284 0.32886 -0.09145 -0.41715 -0.13443 83 3PY 0.98453 -0.22386 -0.01627 1.54144 -0.74907 84 3PZ -0.20253 0.05047 -0.01221 -0.05297 -0.20890 85 4XX -0.17441 0.21902 0.03680 -0.36127 0.08214 86 4YY 0.23236 -0.31179 0.10455 0.07257 -0.01464 87 4ZZ -0.10858 0.07266 -0.10190 0.20773 0.01109 88 4XY 0.24424 -0.18403 0.12486 0.10237 0.24273 89 4XZ -0.04075 0.05003 -0.06658 0.00034 -0.11262 90 4YZ 0.18067 -0.17619 0.04715 0.05669 -0.06951 91 7 H 1S -0.02379 -0.00355 -0.00518 0.13778 -0.13545 92 2S 0.16860 0.03416 -0.05033 0.46567 -0.18518 93 8 H 1S 0.02358 -0.00355 -0.00503 -0.13787 0.13550 94 2S -0.16863 0.03391 -0.04959 -0.46577 0.18527 95 9 H 1S 0.20465 0.25665 -0.03095 0.10098 -0.07109 96 2S 0.22815 0.13074 0.00941 0.32805 -0.13302 97 10 H 1S 0.21134 -0.23766 0.09515 0.07633 -0.00334 98 2S 0.02522 0.05144 0.00422 0.05051 -0.07165 99 11 H 1S -0.21152 -0.23774 0.09534 -0.07614 0.00349 100 2S -0.02527 0.05156 0.00420 -0.05062 0.07182 101 12 H 1S -0.20483 0.25660 -0.03079 -0.10131 0.07098 102 2S -0.22822 0.13049 0.00985 -0.32818 0.13273 103 13 H 1S -0.06400 0.21053 -0.07467 -0.05451 0.27848 104 2S -0.03952 -0.12925 -0.01726 -0.00633 0.07748 105 14 H 1S 0.06431 0.21035 -0.07461 0.05445 -0.27887 106 2S 0.03949 -0.12937 -0.01737 0.00635 -0.07743 107 15 C 1S 0.00001 -0.02077 0.00183 0.00001 0.00000 108 2S 0.00007 -0.16541 -0.25876 -0.00009 -0.00005 109 2PX -0.00003 0.04653 -0.09838 -0.00008 -0.00004 110 2PY 0.01193 0.00001 -0.00001 0.00290 -0.00330 111 2PZ 0.00001 0.00927 0.03889 0.00003 -0.00001 112 3S -0.00036 0.59087 0.04688 -0.00026 -0.00005 113 3PX -0.00013 0.13814 0.11348 -0.00008 0.00010 114 3PY -0.02064 0.00002 0.00000 -0.01963 0.07510 115 3PZ 0.00015 -0.51364 -0.29921 -0.00013 0.00018 116 4XX -0.00012 0.09911 -0.16205 -0.00024 0.00003 117 4YY -0.00003 0.13422 0.16181 0.00004 -0.00002 118 4ZZ 0.00015 -0.25369 0.02260 0.00020 0.00002 119 4XY 0.06872 0.00000 0.00004 -0.02979 -0.01248 120 4XZ 0.00000 -0.12272 -0.41565 -0.00033 0.00000 121 4YZ 0.30603 -0.00011 0.00016 -0.18070 -0.26800 122 16 C 1S -0.01492 0.00353 0.01777 0.01601 -0.00402 123 2S -0.27139 0.31982 0.13392 0.31301 0.15417 124 2PX 0.02211 -0.03473 0.07139 -0.03328 -0.05157 125 2PY 0.03726 0.14680 0.10739 -0.01074 0.00858 126 2PZ -0.05497 0.06935 -0.01739 0.03504 0.07478 127 3S 0.86944 -0.06810 -0.33619 -1.37854 -0.27143 128 3PX -0.17236 0.29365 0.21271 0.07803 0.39869 129 3PY 0.17968 -0.40668 -0.11586 -0.43312 -0.34109 130 3PZ 0.28354 -0.23835 -0.05232 -0.47090 -0.22019 131 4XX 0.07160 0.00576 -0.28102 -0.07886 -0.09090 132 4YY 0.03127 -0.19672 -0.10352 -0.01280 0.01278 133 4ZZ -0.09150 0.16670 0.42969 0.05216 0.04895 134 4XY 0.17020 -0.08291 -0.13936 -0.15403 -0.14723 135 4XZ -0.19326 0.05482 0.02417 -0.02645 0.22284 136 4YZ 0.09568 0.03709 -0.00799 -0.13049 -0.07110 137 17 C 1S 0.01491 0.00352 0.01780 -0.01599 0.00404 138 2S 0.27090 0.31969 0.13454 -0.31324 -0.15408 139 2PX -0.02208 -0.03469 0.07131 0.03339 0.05167 140 2PY 0.03742 -0.14679 -0.10739 -0.01078 0.00858 141 2PZ 0.05490 0.06935 -0.01728 -0.03510 -0.07484 142 3S -0.86909 -0.06732 -0.33871 1.37842 0.27100 143 3PX 0.17233 0.29348 0.21308 -0.07783 -0.39889 144 3PY 0.17926 0.40636 0.11686 -0.43330 -0.34119 145 3PZ -0.28316 -0.23810 -0.05336 0.47119 0.22012 146 4XX -0.07173 0.00578 -0.28117 0.07835 0.09085 147 4YY -0.03111 -0.19674 -0.10355 0.01277 -0.01269 148 4ZZ 0.09153 0.16669 0.42977 -0.05149 -0.04901 149 4XY 0.17026 0.08279 0.13964 -0.15380 -0.14732 150 4XZ 0.19326 0.05476 0.02420 0.02646 -0.22285 151 4YZ 0.09573 -0.03718 0.00823 -0.13038 -0.07112 152 18 H 1S -0.00008 0.17706 -0.00003 -0.00009 -0.00004 153 2S 0.00001 0.09325 0.15862 0.00015 -0.00005 154 19 H 1S -0.04525 -0.13382 -0.09993 0.01117 -0.03287 155 2S 0.06046 -0.12926 0.02306 -0.07234 -0.17643 156 20 H 1S 0.04531 -0.13384 -0.09996 -0.01120 0.03291 157 2S -0.06029 -0.12921 0.02277 0.07247 0.17647 158 21 H 1S 0.00005 -0.03574 0.21419 0.00018 0.00002 159 2S 0.00003 -0.19356 -0.14062 -0.00010 0.00010 160 22 O 1S -0.01239 0.00447 -0.00623 0.00402 0.01622 161 2S 0.03735 -0.00487 -0.18348 0.11865 -0.13111 162 2PX 0.06420 0.03359 0.06777 0.03185 -0.09275 163 2PY -0.05313 0.03850 0.05786 0.02385 0.06831 164 2PZ -0.02208 -0.04161 -0.02282 0.01169 0.02142 165 3S 0.28063 -0.04746 0.43787 -0.47432 -0.11591 166 3PX 0.01113 0.09502 0.00148 -0.18772 0.12798 167 3PY 0.01961 -0.01239 -0.15688 0.03083 -0.01883 168 3PZ -0.11914 0.05809 -0.08978 0.06437 0.08297 169 4XX 0.02295 -0.11741 -0.39498 -0.04742 0.02089 170 4YY -0.06193 -0.00234 -0.03049 0.08233 0.00987 171 4ZZ 0.02283 0.12523 0.36613 -0.01340 -0.00334 172 4XY 0.08464 -0.00376 0.07842 -0.07074 -0.08450 173 4XZ 0.15832 -0.00849 -0.30340 -0.16357 -0.12829 174 4YZ 0.12153 -0.04239 -0.14721 -0.05282 -0.12216 175 23 O 1S 0.01238 0.00446 -0.00621 -0.00404 -0.01623 176 2S -0.03732 -0.00491 -0.18332 -0.11886 0.13104 177 2PX -0.06417 0.03360 0.06777 -0.03176 0.09276 178 2PY -0.05309 -0.03847 -0.05792 0.02382 0.06827 179 2PZ 0.02211 -0.04161 -0.02277 -0.01168 -0.02139 180 3S -0.28052 -0.04712 0.43695 0.47494 0.11614 181 3PX -0.01135 0.09505 0.00120 0.18753 -0.12797 182 3PY 0.01964 0.01243 0.15680 0.03102 -0.01873 183 3PZ 0.11906 0.05801 -0.08969 -0.06454 -0.08311 184 4XX -0.02312 -0.11737 -0.39507 0.04667 -0.02082 185 4YY 0.06196 -0.00237 -0.03033 -0.08236 -0.00991 186 4ZZ -0.02270 0.12520 0.36612 0.01410 0.00321 187 4XY 0.08458 0.00371 -0.07829 -0.07090 -0.08447 188 4XZ -0.15850 -0.00840 -0.30369 0.16296 0.12824 189 4YZ 0.12161 0.04234 0.14732 -0.05250 -0.12228 156 157 158 159 160 V V V V V Eigenvalues -- 2.31861 2.37241 2.41460 2.44861 2.45991 1 1 C 1S -0.01388 -0.00046 0.02120 0.02174 0.01319 2 2S -0.19105 -0.19480 0.13252 0.14269 0.00287 3 2PX 0.07003 -0.00133 0.01409 0.00981 -0.00458 4 2PY 0.14397 -0.04808 0.14065 0.00514 0.02415 5 2PZ 0.01719 0.09982 -0.10355 -0.01272 0.03381 6 3S 0.38356 0.42349 -0.31371 -0.75990 -0.57017 7 3PX 0.16651 -0.00423 -0.11291 -0.10221 -0.02945 8 3PY -0.07999 0.10505 0.32856 -0.11508 -0.19361 9 3PZ -0.14905 -0.45758 0.21078 0.39539 0.18522 10 4XX -0.03197 -0.06879 0.25870 0.15994 0.10646 11 4YY 0.23298 -0.08408 -0.17476 0.11149 0.09006 12 4ZZ -0.25348 0.11736 -0.06473 -0.27137 -0.18629 13 4XY 0.19117 -0.00259 0.39755 0.05007 0.07067 14 4XZ -0.35894 0.21535 -0.13237 0.15080 0.12144 15 4YZ -0.01975 -0.24316 0.27181 -0.06903 -0.05066 16 2 C 1S -0.01386 0.00046 -0.02121 0.02174 0.01320 17 2S -0.19067 0.19489 -0.13234 0.14314 0.00273 18 2PX 0.07011 0.00139 -0.01413 0.00982 -0.00462 19 2PY -0.14389 -0.04807 0.14077 -0.00513 -0.02415 20 2PZ 0.01749 -0.09984 0.10348 -0.01292 0.03385 21 3S 0.37822 -0.42341 0.31413 -0.75920 -0.56982 22 3PX 0.16616 0.00423 0.11279 -0.10179 -0.02931 23 3PY 0.07770 0.10488 0.32827 0.11470 0.19326 24 3PZ -0.14653 0.45770 -0.21087 0.39477 0.18463 25 4XX -0.03198 0.06878 -0.25892 0.15996 0.10638 26 4YY 0.23276 0.08413 0.17454 0.11151 0.09004 27 4ZZ -0.25356 -0.11745 0.06520 -0.27145 -0.18611 28 4XY -0.19003 -0.00266 0.39759 -0.04978 -0.07068 29 4XZ -0.35946 -0.21553 0.13239 0.15092 0.12154 30 4YZ 0.02047 -0.24324 0.27184 0.06923 0.05062 31 3 C 1S 0.00686 -0.00115 -0.04135 -0.04635 -0.04078 32 2S 0.03935 -0.08560 -0.23455 -0.11303 -0.13579 33 2PX -0.00227 -0.03659 0.17537 0.06184 0.05383 34 2PY 0.02356 0.01547 -0.00081 0.06395 0.04916 35 2PZ -0.04307 0.06773 -0.20422 -0.03164 -0.03700 36 3S -0.34317 0.97695 1.35302 1.44919 1.20206 37 3PX -0.18376 0.13984 0.40485 0.23126 0.07840 38 3PY -0.20078 0.25299 0.54548 0.40125 0.31061 39 3PZ -0.08029 -0.16985 -0.13644 0.04434 0.04072 40 4XX 0.38359 -0.01969 -0.23005 -0.20347 -0.10557 41 4YY -0.00984 0.27801 -0.03624 0.38139 0.18517 42 4ZZ -0.37486 -0.17811 0.22006 -0.20018 -0.10022 43 4XY -0.31099 0.12069 0.19700 0.27623 0.14372 44 4XZ -0.27664 -0.12376 -0.06737 -0.26014 -0.20450 45 4YZ 0.12011 -0.24559 -0.02876 0.03958 0.02791 46 4 C 1S -0.00987 0.04395 0.06537 0.02768 0.01966 47 2S 0.11108 0.18041 0.40592 0.12463 0.14307 48 2PX -0.00155 0.00910 0.05073 0.04279 0.03774 49 2PY 0.06541 -0.06955 -0.10564 0.02618 0.04182 50 2PZ 0.01186 -0.04650 -0.02775 -0.07778 -0.05024 51 3S 0.08637 -1.42343 -2.42210 -0.74748 -0.59031 52 3PX -0.12409 0.47680 0.45740 0.37624 0.28650 53 3PY -0.04191 -0.52452 -0.55147 0.08893 0.04061 54 3PZ -0.02825 -0.39709 -0.84802 -0.25917 -0.22542 55 4XX 0.18763 0.02669 -0.01780 0.04516 0.05143 56 4YY -0.19286 -0.18644 -0.25473 0.11321 0.04762 57 4ZZ -0.04010 0.19236 0.30060 -0.14141 -0.10818 58 4XY -0.00193 0.41661 -0.17620 -0.07162 -0.07456 59 4XZ -0.02204 0.23389 0.40867 0.33695 0.26510 60 4YZ 0.13201 -0.15121 0.11085 0.03624 0.03359 61 5 C 1S -0.00991 -0.04396 -0.06539 0.02765 0.01960 62 2S 0.11029 -0.18051 -0.40600 0.12470 0.14290 63 2PX -0.00167 -0.00913 -0.05078 0.04288 0.03771 64 2PY -0.06529 -0.06956 -0.10562 -0.02631 -0.04192 65 2PZ 0.01193 0.04645 0.02776 -0.07779 -0.05021 66 3S 0.09086 1.42362 2.42247 -0.74795 -0.58868 67 3PX -0.12494 -0.47714 -0.45774 0.37574 0.28528 68 3PY 0.04155 -0.52463 -0.55166 -0.08881 -0.04092 69 3PZ -0.02796 0.39687 0.84796 -0.25921 -0.22559 70 4XX 0.18729 -0.02655 0.01774 0.04441 0.05023 71 4YY -0.19298 0.18640 0.25466 0.11358 0.04796 72 4ZZ -0.03945 -0.19245 -0.30049 -0.14114 -0.10740 73 4XY 0.00169 0.41658 -0.17614 0.07123 0.07403 74 4XZ -0.02168 -0.23391 -0.40887 0.33658 0.26483 75 4YZ -0.13173 -0.15117 0.11120 -0.03605 -0.03408 76 6 C 1S 0.00694 0.00116 0.04139 -0.04638 -0.04075 77 2S 0.04086 0.08559 0.23446 -0.11431 -0.13577 78 2PX -0.00240 0.03654 -0.17543 0.06178 0.05373 79 2PY -0.02381 0.01549 -0.00076 -0.06366 -0.04916 80 2PZ -0.04316 -0.06768 0.20422 -0.03151 -0.03699 81 3S -0.34854 -0.97718 -1.35369 1.45161 1.20172 82 3PX -0.18418 -0.14001 -0.40509 0.23090 0.07832 83 3PY 0.20416 0.25294 0.54559 -0.40273 -0.31050 84 3PZ -0.07999 0.16984 0.13623 0.04489 0.04159 85 4XX 0.38318 0.02003 0.22982 -0.20328 -0.10540 86 4YY -0.00932 -0.27811 0.03612 0.38133 0.18513 87 4ZZ -0.37512 0.17789 -0.21967 -0.20005 -0.10027 88 4XY 0.31079 0.12101 0.19714 -0.27598 -0.14338 89 4XZ -0.27624 0.12370 0.06783 -0.26014 -0.20446 90 4YZ -0.11962 -0.24566 -0.02847 -0.03970 -0.02791 91 7 H 1S -0.00733 0.15588 -0.08272 0.16570 0.16398 92 2S 0.03405 -0.02837 -0.13020 -0.09801 -0.01902 93 8 H 1S -0.00760 -0.15598 0.08256 0.16581 0.16398 94 2S 0.03332 0.02832 0.13019 -0.09788 -0.01887 95 9 H 1S 0.03989 -0.18843 -0.01139 -0.30321 -0.18020 96 2S -0.08615 0.06086 0.08230 0.13054 0.07489 97 10 H 1S -0.03994 0.10071 0.04601 -0.08683 -0.07812 98 2S 0.09428 -0.14567 0.05674 -0.04111 -0.01093 99 11 H 1S -0.03996 -0.10054 -0.04589 -0.08632 -0.07730 100 2S 0.09407 0.14569 -0.05678 -0.04093 -0.01085 101 12 H 1S 0.03944 0.18857 0.01154 -0.30311 -0.18007 102 2S -0.08680 -0.06087 -0.08239 0.13085 0.07483 103 13 H 1S -0.06018 0.05042 0.15289 0.04290 0.02654 104 2S -0.02004 0.04194 0.03883 0.00954 0.00223 105 14 H 1S -0.05952 -0.05055 -0.15288 0.04293 0.02730 106 2S -0.01981 -0.04191 -0.03883 0.00952 0.00216 107 15 C 1S -0.00061 0.00000 0.00000 0.01082 -0.00768 108 2S 0.01208 0.00004 0.00004 -0.07480 -0.05404 109 2PX 0.00226 0.00000 0.00002 -0.07593 0.00549 110 2PY 0.00001 0.00344 0.03747 0.00003 -0.00001 111 2PZ -0.00925 0.00000 0.00000 0.01255 0.00977 112 3S -0.01707 -0.00012 0.00001 -0.27337 0.26660 113 3PX 0.04729 -0.00004 -0.00002 0.04694 -0.01689 114 3PY -0.00010 -0.00974 0.00779 0.00009 0.00003 115 3PZ 0.09381 0.00010 0.00003 0.08541 -0.16258 116 4XX 0.06681 -0.00002 -0.00006 0.29330 -0.46658 117 4YY -0.00062 0.00000 -0.00001 -0.02649 0.07573 118 4ZZ -0.05733 0.00002 0.00006 -0.24189 0.40585 119 4XY 0.00001 0.08089 0.05164 0.00016 0.00018 120 4XZ 0.08208 0.00004 -0.00005 0.31841 -0.50225 121 4YZ 0.00022 0.23672 0.05646 0.00017 0.00027 122 16 C 1S 0.00092 -0.00843 0.00474 0.00020 0.01216 123 2S 0.03914 -0.36738 -0.19121 -0.20391 0.12971 124 2PX 0.01670 0.01831 0.02789 -0.02976 -0.03588 125 2PY -0.00419 0.02377 0.00942 -0.04380 0.06344 126 2PZ -0.00475 -0.08001 -0.06929 -0.02484 0.00171 127 3S -0.05908 1.19216 0.22141 0.17464 -0.29074 128 3PX -0.05307 -0.19463 -0.02663 0.07219 0.08970 129 3PY 0.00576 0.59568 0.14942 0.02037 -0.03917 130 3PZ -0.04688 0.35983 0.08292 0.10469 -0.26580 131 4XX 0.03420 0.12220 0.08448 -0.14915 0.21467 132 4YY 0.02151 0.01840 -0.00077 0.06696 -0.04088 133 4ZZ -0.07707 -0.06565 -0.03477 0.15138 -0.17631 134 4XY 0.03670 0.06431 0.01425 -0.02641 0.02717 135 4XZ 0.00087 -0.09719 -0.02494 -0.08336 0.13329 136 4YZ 0.02116 -0.01506 -0.01857 -0.00588 0.03189 137 17 C 1S 0.00090 0.00842 -0.00474 0.00026 0.01219 138 2S 0.03929 0.36732 0.19121 -0.20264 0.12967 139 2PX 0.01664 -0.01828 -0.02789 -0.02988 -0.03580 140 2PY 0.00417 0.02382 0.00946 0.04391 -0.06320 141 2PZ -0.00460 0.08000 0.06930 -0.02457 0.00170 142 3S -0.05870 -1.19220 -0.22148 0.17002 -0.29254 143 3PX -0.05233 0.19456 0.02657 0.07251 0.09032 144 3PY -0.00537 0.59551 0.14926 -0.01855 0.04057 145 3PZ -0.04702 -0.35982 -0.08292 0.10285 -0.26605 146 4XX 0.03399 -0.12214 -0.08443 -0.14925 0.21457 147 4YY 0.02156 -0.01834 0.00080 0.06686 -0.04120 148 4ZZ -0.07694 0.06554 0.03468 0.15136 -0.17589 149 4XY -0.03650 0.06426 0.01421 0.02647 -0.02769 150 4XZ 0.00138 0.09719 0.02493 -0.08339 0.13337 151 4YZ -0.02112 -0.01507 -0.01860 0.00576 -0.03247 152 18 H 1S 0.02410 -0.00001 -0.00005 0.21014 -0.32001 153 2S -0.04656 -0.00003 0.00000 -0.07595 0.17240 154 19 H 1S 0.00814 0.04333 0.02866 -0.08288 0.05817 155 2S -0.01551 0.13927 0.05027 0.05023 -0.09734 156 20 H 1S 0.00806 -0.04327 -0.02861 -0.08300 0.05786 157 2S -0.01586 -0.13926 -0.05024 0.04970 -0.09765 158 21 H 1S -0.02867 0.00001 0.00004 -0.16006 0.26496 159 2S 0.06644 0.00003 -0.00002 0.15909 -0.19530 160 22 O 1S -0.00188 -0.00997 -0.00039 -0.00028 -0.00141 161 2S 0.00657 0.05962 0.09278 -0.04565 -0.07389 162 2PX 0.00140 0.06186 0.03363 0.03637 -0.04353 163 2PY 0.00525 -0.02895 -0.01158 0.01814 -0.00047 164 2PZ 0.00466 -0.01781 -0.01645 0.01273 -0.04429 165 3S 0.01009 0.20618 -0.11766 0.07826 0.24154 166 3PX 0.01056 -0.02371 -0.06052 -0.19527 0.30227 167 3PY -0.00904 -0.02838 0.04092 -0.07124 -0.04092 168 3PZ -0.01465 -0.07313 0.01737 -0.08141 0.13217 169 4XX 0.08094 0.01602 -0.01833 -0.08833 0.09039 170 4YY -0.00838 -0.03693 -0.02053 -0.00553 0.05421 171 4ZZ -0.08898 -0.00546 0.04701 0.09323 -0.14446 172 4XY -0.02158 0.07593 0.02410 0.19257 -0.25673 173 4XZ 0.04389 0.15714 0.10821 -0.00652 -0.00240 174 4YZ 0.06619 0.12430 0.02257 0.22313 -0.34945 175 23 O 1S -0.00185 0.00997 0.00039 -0.00027 -0.00141 176 2S 0.00620 -0.05965 -0.09275 -0.04570 -0.07376 177 2PX 0.00117 -0.06188 -0.03364 0.03629 -0.04358 178 2PY -0.00537 -0.02893 -0.01156 -0.01817 0.00056 179 2PZ 0.00471 0.01783 0.01647 0.01277 -0.04431 180 3S 0.01015 -0.20606 0.11761 0.07744 0.24113 181 3PX 0.01098 0.02374 0.06057 -0.19558 0.30227 182 3PY 0.00907 -0.02839 0.04085 0.07122 0.04062 183 3PZ -0.01452 0.07310 -0.01739 -0.08132 0.13239 184 4XX 0.08106 -0.01592 0.01839 -0.08857 0.09027 185 4YY -0.00841 0.03695 0.02052 -0.00534 0.05423 186 4ZZ -0.08902 0.00533 -0.04705 0.09334 -0.14433 187 4XY 0.02169 0.07594 0.02416 -0.19245 0.25675 188 4XZ 0.04372 -0.15710 -0.10820 -0.00700 -0.00259 189 4YZ -0.06595 0.12429 0.02266 -0.22302 0.34992 161 162 163 164 165 V V V V V Eigenvalues -- 2.46405 2.48232 2.51090 2.55038 2.59079 1 1 C 1S 0.00590 0.01125 0.03360 -0.00079 0.00613 2 2S 0.26031 0.07232 0.50564 0.00694 -0.26930 3 2PX 0.02308 -0.02240 0.01192 0.00401 0.01090 4 2PY 0.00801 0.03005 0.09936 -0.01649 -0.04631 5 2PZ -0.08631 -0.00343 -0.19660 0.02249 0.13518 6 3S -0.18389 -0.25002 0.15483 -0.34828 -0.00071 7 3PX 0.04585 0.14529 0.34428 -0.04152 -0.09654 8 3PY -0.07707 -0.15919 0.42993 -0.09084 -0.02894 9 3PZ 0.23393 0.03383 -0.35054 0.25925 0.00339 10 4XX 0.09185 0.09075 0.25627 -0.02149 0.06745 11 4YY 0.00067 -0.03994 -0.15242 0.02368 0.00970 12 4ZZ -0.15075 -0.04482 -0.15496 -0.01751 0.00476 13 4XY -0.06431 0.00809 -0.02010 0.01091 -0.00507 14 4XZ -0.02383 0.05537 0.14289 -0.05766 0.03968 15 4YZ -0.08435 0.01289 -0.04084 -0.05364 0.09442 16 2 C 1S -0.00594 -0.01126 -0.03356 0.00077 0.00613 17 2S -0.26039 -0.07234 -0.50534 -0.00700 -0.26904 18 2PX -0.02309 0.02238 -0.01186 -0.00400 0.01089 19 2PY 0.00804 0.03004 0.09940 -0.01659 0.04631 20 2PZ 0.08625 0.00344 0.19659 -0.02260 0.13509 21 3S 0.18519 0.25005 -0.15589 0.34863 -0.00055 22 3PX -0.04578 -0.14526 -0.34470 0.04157 -0.09635 23 3PY -0.07742 -0.15919 0.42983 -0.09081 0.02892 24 3PZ -0.23442 -0.03387 0.35131 -0.25947 0.00329 25 4XX -0.09215 -0.09078 -0.25603 0.02135 0.06746 26 4YY -0.00088 0.03996 0.15253 -0.02363 0.00975 27 4ZZ 0.15122 0.04482 0.15459 0.01761 0.00466 28 4XY -0.06412 0.00807 -0.02025 0.01091 0.00520 29 4XZ 0.02364 -0.05535 -0.14261 0.05769 0.03978 30 4YZ -0.08451 0.01286 -0.04084 -0.05349 -0.09443 31 3 C 1S -0.02514 0.01468 -0.05081 0.00065 -0.01786 32 2S -0.37441 0.05337 -1.35988 0.30886 -0.07722 33 2PX 0.05362 0.00864 0.04886 0.04027 0.01667 34 2PY -0.08974 -0.03649 -0.26527 0.08170 0.01848 35 2PZ 0.00640 -0.03263 -0.05696 -0.01849 0.04303 36 3S 0.92412 -0.29095 3.36147 -0.33417 0.42529 37 3PX 0.05894 0.22954 0.14478 0.10541 0.00022 38 3PY 0.57304 0.21053 1.97298 -0.28014 0.26031 39 3PZ -0.38449 -0.01426 0.07909 -0.27476 -0.01272 40 4XX -0.05115 -0.00696 0.02778 -0.05664 -0.01806 41 4YY 0.01515 0.01967 0.02902 0.02554 -0.16649 42 4ZZ 0.06310 -0.00068 0.22461 -0.06606 0.19179 43 4XY 0.15006 0.02464 -0.04512 0.11439 -0.04492 44 4XZ -0.03739 -0.03446 -0.07112 -0.01845 -0.11939 45 4YZ 0.02557 -0.00001 -0.02005 -0.01543 0.05943 46 4 C 1S 0.03939 0.01902 0.05940 0.02278 0.01114 47 2S 0.22521 0.12004 0.62888 0.30944 0.06221 48 2PX 0.03927 -0.02029 0.08240 -0.08462 0.02797 49 2PY -0.04877 -0.02430 0.01862 -0.03708 0.04636 50 2PZ -0.01617 -0.00560 -0.04563 -0.00682 -0.02314 51 3S -1.61634 -0.64612 -3.58844 -0.85166 -0.27380 52 3PX 0.67842 0.25479 0.36184 0.79624 0.14042 53 3PY -0.41759 -0.32970 -0.95358 -0.26356 -0.01663 54 3PZ -0.00536 -0.00438 -0.90906 0.27140 -0.08383 55 4XX 0.49436 0.11689 -0.24197 0.31492 -0.01620 56 4YY -0.14912 -0.08589 -0.00035 -0.11118 -0.01307 57 4ZZ -0.33142 -0.01922 0.14385 -0.26092 0.04186 58 4XY -0.18549 0.02836 0.21191 -0.05978 -0.06272 59 4XZ 0.11191 0.01619 -0.02086 0.13485 0.05710 60 4YZ -0.37736 -0.05244 -0.18159 -0.13082 0.01929 61 5 C 1S -0.03945 -0.01902 -0.05935 -0.02280 0.01118 62 2S -0.22547 -0.12008 -0.62859 -0.30952 0.06260 63 2PX -0.03941 0.02030 -0.08230 0.08457 0.02800 64 2PY -0.04871 -0.02430 0.01852 -0.03704 -0.04629 65 2PZ 0.01631 0.00561 0.04549 0.00689 -0.02317 66 3S 1.61813 0.64626 3.58691 0.85223 -0.27598 67 3PX -0.67914 -0.25491 -0.36137 -0.79638 0.14070 68 3PY -0.41724 -0.32966 -0.95401 -0.26327 0.01733 69 3PZ 0.00566 0.00418 0.90818 -0.27157 -0.08413 70 4XX -0.49437 -0.11685 0.24214 -0.31485 -0.01619 71 4YY 0.14917 0.08590 0.00056 0.11128 -0.01325 72 4ZZ 0.33134 0.01916 -0.14423 0.26074 0.04198 73 4XY -0.18548 0.02840 0.21212 -0.05975 0.06266 74 4XZ -0.11292 -0.01626 0.02161 -0.13518 0.05713 75 4YZ -0.37733 -0.05244 -0.18152 -0.13088 -0.01917 76 6 C 1S 0.02524 -0.01468 0.05074 -0.00062 -0.01788 77 2S 0.37492 -0.05326 1.35971 -0.30871 -0.07776 78 2PX -0.05373 -0.00866 -0.04870 -0.04028 0.01669 79 2PY -0.08964 -0.03650 -0.26539 0.08177 -0.01836 80 2PZ -0.00634 0.03263 0.05693 0.01839 0.04299 81 3S -0.92745 0.29076 -3.35911 0.33312 0.42665 82 3PX -0.05935 -0.22956 -0.14447 -0.10549 0.00036 83 3PY 0.57368 0.21049 1.97216 -0.28010 -0.26118 84 3PZ 0.38475 0.01431 -0.07910 0.27490 -0.01276 85 4XX 0.05131 0.00699 -0.02807 0.05666 -0.01804 86 4YY -0.01563 -0.01974 -0.02848 -0.02544 -0.16643 87 4ZZ -0.06279 0.00068 -0.22487 0.06592 0.19182 88 4XY 0.15040 0.02465 -0.04554 0.11439 0.04498 89 4XZ 0.03804 0.03449 0.07061 0.01871 -0.11950 90 4YZ 0.02562 -0.00004 -0.02002 -0.01536 -0.05949 91 7 H 1S 0.04733 0.08424 0.14961 0.00694 -0.03570 92 2S -0.05821 0.05792 0.00371 -0.04982 -0.00686 93 8 H 1S -0.04772 -0.08424 -0.14943 -0.00692 -0.03566 94 2S 0.05828 -0.05791 -0.00397 0.04985 -0.00683 95 9 H 1S -0.03232 0.07612 0.07984 -0.04839 0.08550 96 2S 0.14733 0.08457 0.41588 -0.09954 0.05666 97 10 H 1S -0.33630 -0.05015 0.39280 -0.27366 -0.02150 98 2S 0.01503 -0.07690 0.07877 -0.18951 -0.00033 99 11 H 1S 0.33640 0.05014 -0.39301 0.27366 -0.02140 100 2S -0.01504 0.07694 -0.07878 0.18950 -0.00028 101 12 H 1S 0.03284 -0.07606 -0.08026 0.04843 0.08552 102 2S -0.14746 -0.08454 -0.41558 0.09965 0.05685 103 13 H 1S -0.45616 -0.09713 -0.08271 -0.31386 0.00657 104 2S 0.06294 0.04380 0.06268 -0.05512 -0.01003 105 14 H 1S 0.45614 0.09710 0.08287 0.31384 0.00649 106 2S -0.06303 -0.04386 -0.06274 0.05502 -0.01007 107 15 C 1S 0.00001 0.00000 0.00002 0.00001 0.06992 108 2S 0.00005 -0.00002 -0.00015 -0.00008 -0.52152 109 2PX -0.00002 0.00000 -0.00017 -0.00007 -0.55440 110 2PY -0.03670 -0.03964 -0.07818 -0.03365 0.00005 111 2PZ 0.00001 0.00001 0.00006 0.00003 0.23170 112 3S -0.00032 0.00008 -0.00053 -0.00017 -2.02841 113 3PX -0.00002 0.00001 -0.00017 -0.00012 -0.79006 114 3PY -0.01454 -0.01451 -0.18213 -0.15534 0.00009 115 3PZ 0.00015 -0.00002 0.00005 -0.00003 0.12627 116 4XX 0.00039 -0.00010 -0.00007 -0.00011 -0.23353 117 4YY -0.00008 0.00002 0.00000 0.00003 0.04859 118 4ZZ -0.00032 0.00009 0.00012 0.00009 0.36124 119 4XY 0.08030 -0.03108 -0.23888 -0.26930 0.00012 120 4XZ 0.00046 -0.00009 0.00013 0.00004 0.43914 121 4YZ 0.14738 -0.03232 -0.17279 -0.22905 0.00003 122 16 C 1S 0.00209 0.01725 0.04822 0.00495 0.03522 123 2S 0.31536 -0.27788 0.86461 -0.23745 0.02481 124 2PX -0.08214 0.05410 -0.10802 -0.02432 0.21288 125 2PY 0.04982 -0.15666 -0.11612 -0.15367 0.14404 126 2PZ 0.07613 -0.03821 0.18670 0.02767 -0.07891 127 3S -0.49772 -0.67273 -3.60544 -0.15485 -0.72457 128 3PX -0.00159 0.79706 0.36934 0.77069 0.38378 129 3PY 0.06800 -0.67741 -1.45933 -0.33666 -0.20824 130 3PZ -0.48449 -0.09155 -1.56841 -0.42287 -0.54769 131 4XX -0.04165 -0.38378 -0.05030 0.24748 -0.08912 132 4YY 0.08103 -0.23532 -0.13761 -0.23373 0.08977 133 4ZZ -0.10121 0.66159 0.03998 0.00362 0.04282 134 4XY -0.24095 0.17467 -0.00360 0.43039 0.04997 135 4XZ -0.05391 -0.05133 -0.13011 0.07102 0.38290 136 4YZ -0.27275 -0.03686 0.05441 0.38536 -0.02216 137 17 C 1S -0.00213 -0.01725 -0.04821 -0.00495 0.03524 138 2S -0.31575 0.27785 -0.86512 0.23734 0.02510 139 2PX 0.08218 -0.05411 0.10797 0.02430 0.21281 140 2PY 0.04994 -0.15666 -0.11606 -0.15367 -0.14398 141 2PZ -0.07612 0.03820 -0.18676 -0.02765 -0.07881 142 3S 0.49854 0.67266 3.60568 0.15494 -0.72588 143 3PX 0.00160 -0.79706 -0.36913 -0.77048 0.38409 144 3PY 0.06798 -0.67743 -1.45935 -0.33651 0.20888 145 3PZ 0.48492 0.09147 1.56846 0.42267 -0.54842 146 4XX 0.04133 0.38393 0.05027 -0.24738 -0.08913 147 4YY -0.08091 0.23533 0.13779 0.23376 0.08969 148 4ZZ 0.10145 -0.66174 -0.03990 -0.00372 0.04284 149 4XY -0.24094 0.17466 -0.00362 0.43038 -0.05006 150 4XZ 0.05371 0.05142 0.13023 -0.07090 0.38282 151 4YZ -0.27271 -0.03687 0.05445 0.38538 0.02209 152 18 H 1S 0.00027 -0.00008 0.00001 -0.00002 0.09870 153 2S -0.00014 0.00003 0.00005 0.00004 0.16898 154 19 H 1S 0.06751 -0.22007 -0.12526 -0.21412 0.04136 155 2S -0.04540 -0.13781 -0.45815 -0.20333 -0.21071 156 20 H 1S -0.06763 0.22016 0.12525 0.21415 0.04126 157 2S 0.04548 0.13774 0.45810 0.20313 -0.21099 158 21 H 1S -0.00023 0.00006 -0.00003 0.00000 -0.05130 159 2S 0.00017 -0.00004 0.00005 -0.00003 0.09243 160 22 O 1S 0.00432 0.00645 0.00305 -0.00867 -0.05992 161 2S -0.05243 0.12593 0.01302 0.09581 -0.88791 162 2PX -0.00544 -0.01811 -0.02183 0.00400 0.02164 163 2PY 0.04876 -0.04543 0.02108 -0.04004 0.08840 164 2PZ 0.00586 -0.07364 0.00267 -0.02448 -0.01891 165 3S -0.14273 -0.46260 -0.69155 -0.28275 2.91877 166 3PX -0.07763 0.06045 -0.31786 -0.14786 0.12650 167 3PY -0.11252 0.20587 -0.01333 0.04827 -1.22954 168 3PZ -0.02307 0.34440 0.10277 0.12669 -0.15636 169 4XX 0.08713 0.43094 -0.12622 -0.24980 -0.20936 170 4YY 0.04324 -0.03486 0.15350 0.01681 0.38885 171 4ZZ -0.11158 -0.33012 0.01600 0.20977 -0.45720 172 4XY -0.01598 0.01555 -0.06766 0.04718 0.07646 173 4XZ -0.03078 0.14814 -0.32956 -0.17590 -0.29689 174 4YZ 0.16198 -0.30297 -0.06317 -0.16874 0.11712 175 23 O 1S -0.00432 -0.00645 -0.00308 0.00865 -0.05993 176 2S 0.05253 -0.12596 -0.01339 -0.09599 -0.88793 177 2PX 0.00552 0.01809 0.02185 -0.00400 0.02162 178 2PY 0.04877 -0.04543 0.02105 -0.04006 -0.08840 179 2PZ -0.00578 0.07364 -0.00268 0.02448 -0.01891 180 3S 0.14247 0.46267 0.69268 0.28340 2.91856 181 3PX 0.07707 -0.06033 0.31772 0.14791 0.12640 182 3PY -0.11251 0.20587 -0.01281 0.04858 1.22955 183 3PZ 0.02284 -0.34439 -0.10280 -0.12668 -0.15637 184 4XX -0.08725 -0.43088 0.12606 0.24970 -0.20944 185 4YY -0.04329 0.03487 -0.15327 -0.01664 0.38890 186 4ZZ 0.11172 0.33004 -0.01617 -0.20993 -0.45718 187 4XY -0.01642 0.01567 -0.06781 0.04722 -0.07645 188 4XZ 0.03081 -0.14813 0.32946 0.17585 -0.29707 189 4YZ 0.16137 -0.30283 -0.06322 -0.16871 -0.11710 166 167 168 169 170 V V V V V Eigenvalues -- 2.63365 2.64876 2.67413 2.69190 2.70152 1 1 C 1S 0.03415 0.09824 0.01675 -0.02486 -0.03175 2 2S 0.01182 0.30062 0.03272 0.09104 0.02892 3 2PX -0.05891 -0.02231 -0.02889 0.07519 0.00744 4 2PY -0.28020 0.22329 -0.07160 0.04768 -0.25999 5 2PZ 0.31079 0.14278 0.04403 -0.24036 0.02432 6 3S -0.97788 -5.02812 -0.68631 1.02112 0.61708 7 3PX -0.11732 -0.58162 -0.31126 0.10593 -0.14359 8 3PY -0.03660 1.51051 -0.19717 0.40703 -0.46428 9 3PZ 0.54198 1.79931 0.53087 -0.47009 0.13139 10 4XX 0.27202 0.60339 0.01130 -0.11515 -0.16651 11 4YY -0.12354 -0.52899 0.12813 -0.21176 0.48021 12 4ZZ -0.17622 -0.09103 -0.07230 0.44485 -0.32389 13 4XY -0.06292 0.11799 -0.26701 0.07499 0.30681 14 4XZ -0.01324 0.27539 0.31271 -0.26547 -0.09515 15 4YZ 0.38460 -0.21220 0.24049 -0.17002 -0.00803 16 2 C 1S 0.03414 -0.09825 -0.01676 -0.02483 0.03175 17 2S 0.01168 -0.30066 -0.03271 0.09102 -0.02888 18 2PX -0.05897 0.02226 0.02895 0.07514 -0.00739 19 2PY 0.28023 0.22320 -0.07142 -0.04754 -0.26004 20 2PZ 0.31080 -0.14285 -0.04412 -0.24027 -0.02438 21 3S -0.97660 5.02860 0.68721 1.02014 -0.61726 22 3PX -0.11736 0.58141 0.31137 0.10545 0.14363 23 3PY 0.03712 1.51080 -0.19766 -0.40660 -0.46419 24 3PZ 0.54164 -1.79949 -0.53133 -0.46934 -0.13135 25 4XX 0.27179 -0.60355 -0.01118 -0.11509 0.16638 26 4YY -0.12329 0.52909 -0.12873 -0.21163 -0.48005 27 4ZZ -0.17616 0.09109 0.07305 0.44481 0.32384 28 4XY 0.06343 0.11774 -0.26702 -0.07450 0.30695 29 4XZ -0.01286 -0.27535 -0.31322 -0.26492 0.09523 30 4YZ -0.38488 -0.21209 0.24036 0.16944 -0.00804 31 3 C 1S -0.05412 0.05195 0.02386 0.00076 0.03847 32 2S 0.04578 0.62926 0.08560 -0.04815 0.13460 33 2PX -0.00932 0.04058 0.03471 0.13806 -0.04854 34 2PY 0.15269 0.03797 -0.05985 -0.07911 -0.04819 35 2PZ 0.18915 -0.17895 -0.15355 -0.29808 0.10045 36 3S 1.38284 -3.38550 -1.14364 -0.30633 -0.97223 37 3PX 0.05257 -0.08665 -0.27397 0.47263 -0.25848 38 3PY 0.60135 -1.77744 -0.46352 -0.09639 -0.30643 39 3PZ 0.30091 -0.49053 -0.16108 -0.94175 0.14646 40 4XX -0.18391 0.23227 0.17995 0.30611 -0.17222 41 4YY -0.40607 -0.20136 -0.07000 -0.24816 0.04786 42 4ZZ 0.51752 -0.11925 -0.19342 -0.12371 0.13596 43 4XY -0.06486 -0.01226 -0.20346 0.24708 -0.02784 44 4XZ -0.49730 0.14843 -0.13623 -0.23632 0.36060 45 4YZ 0.21663 -0.23655 -0.02163 -0.64358 0.00362 46 4 C 1S 0.02388 -0.03328 0.04121 0.03992 -0.00897 47 2S -0.03230 -0.11067 -0.09446 -0.08820 0.10471 48 2PX 0.09877 -0.07556 -0.02209 0.13929 -0.11316 49 2PY 0.10506 0.03635 -0.20031 0.05936 -0.08083 50 2PZ -0.10328 0.06907 0.00097 -0.13513 0.07852 51 3S -0.42188 1.90233 -0.33838 -0.74367 0.19314 52 3PX 0.21728 -0.22275 -0.09198 0.26654 -0.00278 53 3PY -0.01053 0.55315 -0.58773 0.23457 -0.51679 54 3PZ -0.14157 0.36566 0.32554 -0.26571 0.41907 55 4XX -0.03602 0.00306 0.40767 -0.05032 0.02422 56 4YY -0.03353 0.12039 -0.64042 0.13800 -0.21816 57 4ZZ 0.14012 -0.16694 0.38167 -0.00679 0.12911 58 4XY -0.17681 -0.07103 -0.09563 -0.16359 0.20606 59 4XZ 0.16104 0.00145 -0.01942 0.31305 -0.22969 60 4YZ 0.12546 0.05703 0.16674 0.19230 -0.27286 61 5 C 1S 0.02391 0.03327 -0.04111 0.04001 0.00897 62 2S -0.03256 0.11064 0.09422 -0.08826 -0.10476 63 2PX 0.09888 0.07552 0.02242 0.13932 0.11318 64 2PY -0.10490 0.03642 -0.20049 -0.05898 -0.08080 65 2PZ -0.10332 -0.06900 -0.00138 -0.13512 -0.07850 66 3S -0.42222 -1.90188 0.33670 -0.74486 -0.19299 67 3PX 0.21694 0.22268 0.09261 0.26656 0.00279 68 3PY 0.01088 0.55325 -0.58807 -0.23333 -0.51662 69 3PZ -0.14164 -0.36526 -0.32633 -0.26533 -0.41922 70 4XX -0.03600 -0.00311 -0.40781 -0.04986 -0.02427 71 4YY -0.03393 -0.12044 0.64059 0.13697 0.21829 72 4ZZ 0.14069 0.16699 -0.38145 -0.00597 -0.12916 73 4XY 0.17698 -0.07114 -0.09511 0.16373 0.20605 74 4XZ 0.16103 -0.00162 0.02010 0.31311 0.22973 75 4YZ -0.12564 0.05693 0.16662 -0.19256 -0.27270 76 6 C 1S -0.05413 -0.05192 -0.02392 0.00080 -0.03846 77 2S 0.04549 -0.62916 -0.08562 -0.04808 -0.13461 78 2PX -0.00929 -0.04060 -0.03448 0.13815 0.04855 79 2PY -0.15263 0.03798 -0.05987 0.07926 -0.04816 80 2PZ 0.18906 0.17889 0.15318 -0.29835 -0.10047 81 3S 1.38339 3.38457 1.14435 -0.30790 0.97220 82 3PX 0.05247 0.08681 0.27497 0.47231 0.25859 83 3PY -0.60171 -1.77701 -0.46383 0.09715 -0.30649 84 3PZ 0.30098 0.49038 0.15980 -0.94203 -0.14620 85 4XX -0.18369 -0.23217 -0.17960 0.30657 0.17234 86 4YY -0.40604 0.20144 0.06904 -0.24840 -0.04775 87 4ZZ 0.51728 0.11907 0.19381 -0.12405 -0.13615 88 4XY 0.06519 -0.01229 -0.20392 -0.24669 -0.02783 89 4XZ -0.49768 -0.14822 0.13531 -0.23669 -0.36050 90 4YZ -0.21685 -0.23652 -0.02070 0.64359 0.00350 91 7 H 1S -0.10211 0.23671 -0.04238 -0.12049 0.05020 92 2S -0.06387 -0.54339 -0.05478 0.11281 -0.04487 93 8 H 1S -0.10224 -0.23669 0.04208 -0.12057 -0.05015 94 2S -0.06370 0.54347 0.05499 0.11274 0.04484 95 9 H 1S 0.21212 0.07819 0.05478 0.12653 -0.00989 96 2S 0.01094 -0.32959 -0.18042 -0.07041 -0.05807 97 10 H 1S -0.04859 -0.11852 -0.13754 -0.01468 0.01263 98 2S -0.02629 -0.00980 0.01622 0.00719 -0.16677 99 11 H 1S -0.04856 0.11855 0.13748 -0.01485 -0.01264 100 2S -0.02614 0.00980 -0.01621 0.00725 0.16676 101 12 H 1S 0.21216 -0.07820 -0.05433 0.12662 0.00985 102 2S 0.01093 0.32947 0.18027 -0.07067 0.05815 103 13 H 1S -0.06025 0.00903 0.10625 -0.05594 -0.09900 104 2S 0.05516 0.06571 -0.07642 -0.01114 0.02803 105 14 H 1S -0.05996 -0.00908 -0.10642 -0.05571 0.09901 106 2S 0.05514 -0.06567 0.07645 -0.01122 -0.02806 107 15 C 1S -0.01814 0.00000 0.00000 0.00096 0.00000 108 2S 0.09368 -0.00001 0.00001 0.00622 0.00000 109 2PX 0.13578 0.00002 0.00001 -0.00715 -0.00001 110 2PY -0.00003 0.20430 -0.03171 0.00009 0.25232 111 2PZ -0.06342 -0.00002 0.00000 0.00812 0.00000 112 3S 0.55694 0.00012 0.00005 0.01212 -0.00008 113 3PX 0.27124 0.00011 -0.00001 -0.04993 -0.00003 114 3PY -0.00007 0.27724 0.03398 0.00002 0.31152 115 3PZ -0.05902 0.00002 -0.00003 -0.00056 -0.00004 116 4XX 0.13489 0.00005 0.00001 -0.04563 0.00000 117 4YY -0.07100 -0.00005 -0.00003 0.02732 -0.00002 118 4ZZ -0.08717 0.00001 0.00000 -0.00997 0.00002 119 4XY -0.00007 0.24086 -0.02572 0.00008 0.30094 120 4XZ -0.13233 -0.00005 0.00000 0.02867 0.00000 121 4YZ -0.00001 -0.18599 -0.04125 0.00002 -0.17868 122 16 C 1S -0.00056 -0.02799 -0.03239 -0.00363 -0.03666 123 2S -0.09775 -0.06959 0.02607 0.00386 -0.13777 124 2PX -0.07304 0.06518 -0.05222 -0.04967 0.04107 125 2PY -0.01544 0.16745 0.13825 -0.02828 0.24576 126 2PZ -0.02382 -0.00987 0.04918 0.04006 -0.03654 127 3S 0.17646 0.88741 1.13269 0.11403 1.35755 128 3PX -0.05841 0.31575 -0.02492 -0.06615 0.21494 129 3PY 0.01158 0.39819 0.47809 -0.00609 0.74097 130 3PZ 0.14021 -0.01781 0.06087 0.04133 0.13419 131 4XX 0.00121 -0.15791 -0.14295 0.01828 -0.28342 132 4YY 0.00502 0.30314 0.26164 -0.00749 0.47779 133 4ZZ 0.04355 -0.14335 -0.14215 0.01156 -0.14488 134 4XY -0.04977 -0.00768 0.01440 0.04382 0.04213 135 4XZ -0.12470 0.13194 -0.07362 -0.05753 0.03476 136 4YZ 0.03508 0.07086 0.13432 -0.03442 0.16967 137 17 C 1S -0.00058 0.02799 0.03238 -0.00370 0.03666 138 2S -0.09763 0.06962 -0.02614 0.00387 0.13771 139 2PX -0.07306 -0.06515 0.05215 -0.04982 -0.04109 140 2PY 0.01528 0.16743 0.13826 0.02804 0.24577 141 2PZ -0.02383 0.00984 -0.04916 0.04018 0.03656 142 3S 0.17700 -0.88741 -1.13246 0.11669 -1.35739 143 3PX -0.05879 -0.31575 0.02486 -0.06637 -0.21482 144 3PY -0.01193 0.39822 0.47814 0.00492 0.74104 145 3PZ 0.14042 0.01785 -0.06079 0.04165 -0.13424 146 4XX 0.00100 0.15791 0.14298 0.01804 0.28345 147 4YY 0.00530 -0.30318 -0.26165 -0.00701 -0.47777 148 4ZZ 0.04346 0.14333 0.14220 0.01129 0.14485 149 4XY 0.04992 -0.00768 0.01434 -0.04387 0.04207 150 4XZ -0.12477 -0.13193 0.07351 -0.05775 -0.03475 151 4YZ -0.03507 0.07084 0.13434 0.03414 0.16968 152 18 H 1S -0.02427 -0.00003 0.00000 0.00770 0.00001 153 2S -0.03189 0.00000 -0.00001 -0.01813 0.00002 154 19 H 1S -0.07155 -0.06434 -0.11103 0.00699 -0.13250 155 2S 0.09420 -0.03089 0.02662 -0.02260 0.14491 156 20 H 1S -0.07155 0.06433 0.11099 0.00678 0.13247 157 2S 0.09432 0.03093 -0.02663 -0.02245 -0.14497 158 21 H 1S -0.00398 0.00001 -0.00001 0.00062 0.00000 159 2S 0.00094 0.00003 -0.00002 -0.03056 -0.00001 160 22 O 1S 0.01344 0.02872 0.00078 0.00860 0.01841 161 2S 0.22253 0.12048 -0.13256 0.02297 0.17847 162 2PX -0.00283 -0.04674 -0.03853 -0.01587 -0.03130 163 2PY -0.02113 0.02673 0.01905 -0.00303 0.01289 164 2PZ -0.00245 -0.00461 0.01575 0.00280 0.01091 165 3S -0.73502 -0.60911 0.29403 -0.16367 -0.55965 166 3PX -0.03784 0.14278 0.14030 -0.05268 0.18037 167 3PY 0.31316 0.21039 -0.11298 0.03610 0.24486 168 3PZ 0.03290 0.08078 -0.06891 0.06916 0.02540 169 4XX 0.07716 0.03778 0.00160 -0.03446 0.04858 170 4YY -0.15850 -0.09910 0.00948 0.07958 -0.15055 171 4ZZ 0.14246 0.17438 -0.00746 -0.00099 0.11917 172 4XY -0.00325 -0.10303 -0.03270 0.04738 -0.12655 173 4XZ 0.02789 0.10523 -0.07220 0.08335 0.09627 174 4YZ -0.02031 -0.05605 -0.00451 -0.02038 -0.04140 175 23 O 1S 0.01344 -0.02872 -0.00076 0.00858 -0.01841 176 2S 0.22245 -0.12039 0.13260 0.02261 -0.17850 177 2PX -0.00285 0.04675 0.03849 -0.01593 0.03131 178 2PY 0.02111 0.02673 0.01907 0.00298 0.01288 179 2PZ -0.00241 0.00462 -0.01576 0.00283 -0.01092 180 3S -0.73483 0.60888 -0.29434 -0.16265 0.55975 181 3PX -0.03770 -0.14279 -0.14035 -0.05240 -0.18040 182 3PY -0.31313 0.21029 -0.11309 -0.03568 0.24493 183 3PZ 0.03281 -0.08084 0.06905 0.06898 -0.02535 184 4XX 0.07725 -0.03773 -0.00156 -0.03448 -0.04861 185 4YY -0.15852 0.09901 -0.00945 0.07965 0.15060 186 4ZZ 0.14239 -0.17437 0.00749 -0.00107 -0.11919 187 4XY 0.00331 -0.10302 -0.03278 -0.04732 -0.12656 188 4XZ 0.02794 -0.10528 0.07228 0.08313 -0.09624 189 4YZ 0.02028 -0.05606 -0.00447 0.02037 -0.04140 171 172 173 174 175 V V V V V Eigenvalues -- 2.75478 2.76756 2.80347 2.88870 2.89680 1 1 C 1S -0.04009 -0.00684 0.00406 -0.00283 -0.00578 2 2S -0.23152 -0.07711 0.23596 0.02894 0.00807 3 2PX 0.01060 0.01545 -0.00218 0.01022 -0.00758 4 2PY 0.10293 0.04749 -0.00635 0.06863 0.00437 5 2PZ -0.13169 -0.04103 -0.08862 -0.06102 -0.01919 6 3S 2.98518 0.29240 0.55035 0.35897 0.15261 7 3PX 0.51824 0.01638 0.20624 0.09577 0.01411 8 3PY -0.56384 0.02840 0.05703 0.11461 0.07259 9 3PZ -1.49644 -0.16277 -0.28982 -0.31009 -0.06252 10 4XX -0.19123 -0.03669 -0.04936 -0.01638 -0.01637 11 4YY -0.14191 0.00682 0.04348 -0.10201 -0.02344 12 4ZZ 0.31675 0.07783 -0.04157 0.10150 0.02976 13 4XY -0.17759 0.01888 -0.14250 -0.00254 0.00834 14 4XZ -0.08879 -0.00783 0.02212 -0.02962 0.00279 15 4YZ 0.04735 -0.05941 0.03047 -0.04506 -0.02813 16 2 C 1S 0.04009 -0.00682 -0.00405 0.00282 -0.00578 17 2S 0.23165 -0.07703 -0.23602 -0.02891 0.00811 18 2PX -0.01061 0.01545 0.00218 -0.01025 -0.00753 19 2PY 0.10303 -0.04751 -0.00631 0.06861 -0.00470 20 2PZ 0.13176 -0.04100 0.08869 0.06097 -0.01942 21 3S -2.98556 0.29112 -0.55048 -0.35850 0.15332 22 3PX -0.51818 0.01622 -0.20633 -0.09576 0.01436 23 3PY -0.56413 -0.02867 0.05700 0.11433 -0.07330 24 3PZ 1.49669 -0.16224 0.28994 0.30991 -0.06348 25 4XX 0.19137 -0.03657 0.04945 0.01633 -0.01638 26 4YY 0.14178 0.00674 -0.04350 0.10194 -0.02395 27 4ZZ -0.31683 0.07780 0.04151 -0.10141 0.03026 28 4XY -0.17757 -0.01889 -0.14246 -0.00259 -0.00839 29 4XZ 0.08873 -0.00778 -0.02208 0.02964 0.00263 30 4YZ 0.04730 0.05942 0.03037 -0.04494 0.02835 31 3 C 1S -0.06141 -0.00200 -0.03633 -0.00859 -0.00696 32 2S -0.71461 -0.02028 -0.69361 -0.23878 -0.03829 33 2PX 0.09114 0.01408 0.01625 -0.00755 0.00015 34 2PY 0.00837 -0.02066 -0.09557 -0.01197 -0.01433 35 2PZ 0.07779 -0.05722 -0.03386 0.06628 -0.02103 36 3S 3.71136 -0.05129 1.82273 0.73351 0.16666 37 3PX 0.30026 0.05150 -0.25780 -0.09323 0.08933 38 3PY 1.68652 -0.05981 0.93248 0.35482 0.08069 39 3PZ 0.04738 -0.21175 0.13385 0.13913 -0.23551 40 4XX -0.04685 0.05623 0.13140 0.00865 0.02635 41 4YY 0.18332 -0.01410 0.00454 0.03831 -0.02702 42 4ZZ 0.07072 -0.06623 0.01646 0.06541 -0.01411 43 4XY 0.15333 0.04121 -0.13475 -0.04452 0.03980 44 4XZ -0.37435 0.02757 -0.04932 -0.01290 -0.01006 45 4YZ 0.12632 -0.08852 0.02999 0.09290 -0.06226 46 4 C 1S 0.04107 0.00381 0.02653 0.00789 0.00898 47 2S 0.30563 0.06484 0.18199 0.03317 0.08219 48 2PX 0.09181 -0.00981 0.04024 0.02267 -0.00201 49 2PY 0.10026 0.00974 -0.03296 -0.01449 0.02573 50 2PZ -0.12906 -0.00323 -0.02938 -0.00382 -0.01685 51 3S -2.30924 -0.15652 -1.41935 -0.41593 -0.29677 52 3PX 0.86207 0.11218 0.16102 -0.05252 0.17954 53 3PY -0.06827 0.03090 -0.48429 -0.12873 0.02565 54 3PZ -0.59048 -0.04389 -0.19870 -0.06249 -0.06542 55 4XX -0.10754 -0.00546 0.06037 0.00155 -0.02327 56 4YY 0.28577 0.01136 -0.13274 -0.03259 0.01687 57 4ZZ -0.18442 -0.03007 0.05830 0.04678 -0.00453 58 4XY -0.05986 -0.02089 -0.00153 0.00803 -0.02347 59 4XZ 0.23438 0.03206 -0.01063 -0.03172 0.03971 60 4YZ 0.06920 0.00252 -0.01770 -0.01269 0.00452 61 5 C 1S -0.04106 0.00380 -0.02654 -0.00786 0.00899 62 2S -0.30572 0.06476 -0.18194 -0.03287 0.08219 63 2PX -0.09180 -0.00981 -0.04026 -0.02268 -0.00195 64 2PY 0.10022 -0.00970 -0.03298 -0.01458 -0.02564 65 2PZ 0.12905 -0.00321 0.02938 0.00376 -0.01684 66 3S 2.30927 -0.15597 1.41940 0.41488 -0.29739 67 3PX -0.86222 0.11186 -0.16113 0.05313 0.17898 68 3PY -0.06835 -0.03095 -0.48430 -0.12884 -0.02528 69 3PZ 0.59016 -0.04366 0.19853 0.06223 -0.06536 70 4XX 0.10769 -0.00542 -0.06035 -0.00164 -0.02323 71 4YY -0.28577 0.01126 0.13271 0.03265 0.01668 72 4ZZ 0.18434 -0.03000 -0.05834 -0.04680 -0.00431 73 4XY -0.05977 0.02089 -0.00150 0.00812 0.02344 74 4XZ -0.23439 0.03203 0.01061 0.03188 0.03953 75 4YZ 0.06899 -0.00254 -0.01759 -0.01266 -0.00448 76 6 C 1S 0.06140 -0.00199 0.03633 0.00856 -0.00698 77 2S 0.71468 -0.02002 0.69369 0.23862 -0.03874 78 2PX -0.09115 0.01405 -0.01622 0.00757 0.00007 79 2PY 0.00832 0.02066 -0.09561 -0.01193 0.01432 80 2PZ -0.07775 -0.05726 0.03392 -0.06634 -0.02074 81 3S -3.71108 -0.05251 -1.82281 -0.73285 0.16824 82 3PX -0.30056 0.05145 0.25773 0.09350 0.08897 83 3PY 1.68617 0.06039 0.93248 0.35457 -0.08142 84 3PZ -0.04714 -0.21182 -0.13359 -0.13989 -0.23480 85 4XX 0.04667 0.05630 -0.13150 -0.00855 0.02633 86 4YY -0.18334 -0.01420 -0.00456 -0.03840 -0.02694 87 4ZZ -0.07054 -0.06628 -0.01634 -0.06544 -0.01388 88 4XY 0.15338 -0.04117 -0.13474 -0.04466 -0.03960 89 4XZ 0.37418 0.02763 0.04926 0.01284 -0.01007 90 4YZ 0.12635 0.08856 0.02988 0.09310 0.06181 91 7 H 1S -0.10428 0.00497 -0.00496 -0.00118 -0.00084 92 2S 0.36876 0.02766 0.07100 0.05307 0.00957 93 8 H 1S 0.10423 0.00500 0.00495 0.00118 -0.00085 94 2S -0.36885 0.02755 -0.07105 -0.05304 0.00970 95 9 H 1S -0.12086 -0.01524 0.00920 -0.01746 0.00372 96 2S 0.40311 -0.00150 0.13145 0.08986 0.03036 97 10 H 1S 0.04770 -0.00819 0.04932 0.04265 -0.00128 98 2S -0.04726 -0.02374 0.06041 0.05309 -0.04007 99 11 H 1S -0.04773 -0.00820 -0.04935 -0.04266 -0.00114 100 2S 0.04730 -0.02366 -0.06039 -0.05322 -0.03982 101 12 H 1S 0.12092 -0.01520 -0.00918 0.01745 0.00368 102 2S -0.40304 -0.00161 -0.13143 -0.08976 0.03058 103 13 H 1S -0.15925 0.03398 -0.04619 0.00628 0.03488 104 2S -0.02309 -0.04111 -0.01940 -0.03658 -0.02669 105 14 H 1S 0.15924 0.03406 0.04621 -0.00615 0.03498 106 2S 0.02298 -0.04120 0.01940 0.03649 -0.02689 107 15 C 1S 0.00000 0.02962 0.00001 -0.00012 -0.07565 108 2S 0.00003 -0.04880 0.00002 0.00038 0.24780 109 2PX 0.00002 -0.10815 -0.00001 0.00065 0.41035 110 2PY 0.32315 -0.00002 0.68845 -0.28764 0.00059 111 2PZ 0.00000 0.03151 0.00000 -0.00021 -0.13345 112 3S 0.00002 -0.80431 -0.00021 0.00342 2.09111 113 3PX -0.00001 -0.01684 -0.00005 0.00078 0.48097 114 3PY 0.36160 -0.00003 0.41814 -0.31155 0.00061 115 3PZ -0.00003 -0.00432 -0.00005 -0.00022 -0.13855 116 4XX 0.00000 0.49030 0.00006 -0.00024 -0.14626 117 4YY -0.00001 -0.73188 -0.00013 0.00093 0.57320 118 4ZZ 0.00000 0.30934 0.00007 -0.00073 -0.45037 119 4XY 0.37859 -0.00005 0.64690 -0.27613 0.00057 120 4XZ 0.00000 -0.07884 -0.00003 -0.00006 -0.03912 121 4YZ -0.21377 0.00003 -0.24198 -0.02176 -0.00005 122 16 C 1S -0.01741 0.02572 0.10053 0.00383 0.02890 123 2S 0.00408 -0.06326 0.63342 0.20419 -0.20236 124 2PX -0.02901 0.22949 0.24520 0.13340 0.32565 125 2PY 0.27679 0.17638 -0.24856 0.23403 0.09430 126 2PZ -0.02598 -0.18639 -0.01817 -0.07604 -0.23173 127 3S 0.62831 -0.64806 -5.68949 -0.65673 -0.96084 128 3PX 0.14713 0.23328 0.84042 0.12408 0.41077 129 3PY 0.66054 0.15157 -2.19801 -0.18122 0.30231 130 3PZ -0.16845 -0.24508 -1.97497 -0.39497 -0.33792 131 4XX -0.38271 0.02193 0.14738 -0.16440 -0.23910 132 4YY 0.60778 -0.04199 -0.44177 0.44597 0.21128 133 4ZZ -0.10288 0.01665 0.14850 -0.30437 -0.04819 134 4XY 0.04850 -0.21663 0.03088 0.44334 -0.14632 135 4XZ -0.09819 0.22502 0.35889 0.19113 0.38376 136 4YZ 0.21475 0.23325 -0.20314 -0.54156 0.09630 137 17 C 1S 0.01741 0.02571 -0.10054 -0.00373 0.02890 138 2S -0.00423 -0.06326 -0.63359 -0.20490 -0.20187 139 2PX 0.02894 0.22951 -0.24530 -0.13227 0.32612 140 2PY 0.27686 -0.17640 -0.24852 0.23370 -0.09514 141 2PZ 0.02602 -0.18638 0.01819 0.07524 -0.23201 142 3S -0.62796 -0.64793 5.68998 0.65350 -0.96213 143 3PX -0.14709 0.23322 -0.84062 -0.12270 0.41111 144 3PY 0.66053 -0.15149 -2.19790 -0.18222 -0.30207 145 3PZ 0.16855 -0.24502 1.97518 0.39383 -0.33889 146 4XX 0.38275 0.02194 -0.14728 0.16364 -0.23969 147 4YY -0.60773 -0.04202 0.44174 -0.44532 0.21280 148 4ZZ 0.10287 0.01664 -0.14849 0.30423 -0.04919 149 4XY 0.04840 0.21662 0.03093 0.44380 0.14493 150 4XZ 0.09811 0.22504 -0.35897 -0.18985 0.38437 151 4YZ 0.21478 -0.23312 -0.20311 -0.54188 -0.09460 152 18 H 1S 0.00000 -0.06414 -0.00001 0.00001 0.01026 153 2S 0.00000 0.18123 0.00005 -0.00028 -0.17272 154 19 H 1S -0.19048 -0.04268 0.15211 0.32104 0.04652 155 2S 0.17967 0.04743 -0.67137 -0.26535 0.01410 156 20 H 1S 0.19045 -0.04261 -0.15211 -0.32088 0.04755 157 2S -0.17966 0.04733 0.67134 0.26538 0.01329 158 21 H 1S 0.00000 -0.09590 0.00000 -0.00010 -0.05690 159 2S -0.00003 0.19046 -0.00001 -0.00021 -0.12888 160 22 O 1S 0.01466 -0.04985 0.04008 -0.02616 0.00115 161 2S 0.26041 -0.36224 0.94384 0.06589 -0.02141 162 2PX -0.01770 -0.00627 0.05329 0.03041 -0.04156 163 2PY 0.02374 -0.07157 -0.04089 -0.03670 -0.04487 164 2PZ 0.01770 -0.00743 -0.00702 -0.02093 0.02915 165 3S -0.82274 1.47232 -3.20369 0.03464 0.05262 166 3PX 0.14467 0.21229 -0.49510 -0.33193 1.16893 167 3PY 0.28250 -0.22318 1.09324 0.06723 0.40332 168 3PZ -0.00190 -0.21694 0.27029 0.14277 -0.74073 169 4XX 0.04773 0.43944 -0.08281 -0.00724 0.12977 170 4YY -0.17850 -0.49110 -0.28942 -0.16331 -0.29233 171 4ZZ 0.09552 -0.15923 0.39878 -0.01157 0.23172 172 4XY -0.21365 0.17148 -0.17604 0.45588 -0.72961 173 4XZ 0.04515 -0.50855 0.22183 -0.15648 -0.27744 174 4YZ -0.02088 -0.04603 0.02953 -0.26742 0.42544 175 23 O 1S -0.01465 -0.04984 -0.04008 0.02616 0.00106 176 2S -0.26032 -0.36226 -0.94383 -0.06604 -0.02136 177 2PX 0.01770 -0.00627 -0.05329 -0.03056 -0.04148 178 2PY 0.02373 0.07157 -0.04089 -0.03654 0.04500 179 2PZ -0.01769 -0.00744 0.00701 0.02104 0.02908 180 3S 0.82240 1.47234 3.20356 -0.03427 0.05330 181 3PX -0.14479 0.21238 0.49487 0.33583 1.16771 182 3PY 0.28242 0.22314 1.09327 0.06593 -0.40334 183 3PZ 0.00198 -0.21701 -0.27017 -0.14526 -0.74019 184 4XX -0.04780 0.43944 0.08279 0.00774 0.12976 185 4YY 0.17857 -0.49111 0.28944 0.16230 -0.29279 186 4ZZ -0.09550 -0.15917 -0.39880 0.01232 0.23161 187 4XY -0.21368 -0.17153 -0.17620 0.45828 0.72796 188 4XZ -0.04503 -0.50855 -0.22180 0.15548 -0.27797 189 4YZ -0.02087 0.04604 0.02958 -0.26885 -0.42449 176 177 178 179 180 V V V V V Eigenvalues -- 2.94339 3.13277 3.13758 4.01185 4.12435 1 1 C 1S -0.00194 -0.03551 0.04244 0.01052 -0.02511 2 2S 0.01618 0.24347 0.02673 -0.10492 0.30383 3 2PX 0.06395 0.00057 -0.00423 -0.01508 -0.03557 4 2PY 0.40659 -0.03716 0.05008 0.00433 0.02125 5 2PZ -0.24601 -0.10819 0.05034 0.02216 0.05303 6 3S 0.21715 1.38739 -1.17401 -0.05888 -0.98012 7 3PX 0.16117 0.34399 -0.13338 -0.01880 -0.10304 8 3PY 1.38273 -0.31175 0.32609 -0.00336 0.27424 9 3PZ -0.97329 -0.63089 0.45267 0.03588 0.48348 10 4XX 0.00476 -0.24496 0.22804 0.06127 -0.07130 11 4YY -0.64538 0.23536 -0.28314 0.04503 -0.22788 12 4ZZ 0.62289 -0.15410 0.09382 0.01928 -0.19459 13 4XY 0.13865 0.05713 -0.14528 0.01291 -0.00189 14 4XZ -0.18792 0.05274 -0.07169 0.02768 0.03254 15 4YZ -0.36680 -0.47089 0.54520 0.00454 0.02981 16 2 C 1S 0.00195 0.03552 -0.04245 0.01053 0.02344 17 2S -0.01620 -0.24348 -0.02673 -0.10486 -0.29234 18 2PX -0.06403 -0.00055 0.00422 -0.01509 0.03571 19 2PY 0.40654 -0.03713 0.05006 -0.00434 0.02174 20 2PZ 0.24605 0.10822 -0.05035 0.02218 -0.05312 21 3S -0.21728 -1.38756 1.17403 -0.05920 0.98388 22 3PX -0.16143 -0.34396 0.13329 -0.01873 0.10255 23 3PY 1.38270 -0.31185 0.32621 0.00327 0.27369 24 3PZ 0.97342 0.63095 -0.45267 0.03594 -0.48286 25 4XX -0.00480 0.24497 -0.22801 0.06129 0.06479 26 4YY 0.64550 -0.23527 0.28302 0.04500 0.22172 27 4ZZ -0.62295 0.15401 -0.09375 0.01926 0.18796 28 4XY 0.13847 0.05724 -0.14540 -0.01291 -0.00196 29 4XZ 0.18801 -0.05262 0.07157 0.02768 -0.03247 30 4YZ -0.36662 -0.47099 0.54527 -0.00453 0.02982 31 3 C 1S -0.00653 -0.05217 0.02002 0.02129 -0.00090 32 2S 0.09692 -0.35664 -0.32910 -0.35021 0.49136 33 2PX -0.12178 0.00970 0.02300 -0.00070 -0.00814 34 2PY 0.12835 0.00608 -0.09201 -0.01530 0.00373 35 2PZ 0.31020 0.10883 -0.17182 0.01102 -0.03387 36 3S 0.71208 2.19475 -0.31006 0.34444 -1.33192 37 3PX -0.58022 0.09679 -0.21515 0.02608 0.03097 38 3PY 0.20464 1.00359 -0.07067 0.22759 -0.79779 39 3PZ 1.32176 -0.06907 -0.12064 -0.14603 0.02927 40 4XX -0.20192 0.04282 0.10833 0.15658 -0.15651 41 4YY 0.06407 -0.29962 0.37301 0.12164 -0.12723 42 4ZZ 0.21663 0.32967 -0.32764 0.15175 -0.18121 43 4XY -0.24068 -0.02019 -0.00174 0.00230 0.00924 44 4XZ 0.06488 -0.27514 0.27214 -0.01696 0.08228 45 4YZ 0.56789 -0.01057 -0.00965 -0.02032 -0.01426 46 4 C 1S -0.00079 0.04249 -0.01456 -0.00347 0.01324 47 2S 0.02984 0.23133 0.15396 0.15350 -0.52527 48 2PX -0.07579 0.06210 -0.06461 0.01318 0.00690 49 2PY -0.12478 0.03608 -0.03849 0.02597 0.00348 50 2PZ 0.08794 -0.08299 0.04297 -0.02070 0.05046 51 3S 0.15513 -1.84698 0.02453 -0.26564 1.18768 52 3PX -0.49729 0.57156 0.12182 0.15418 -0.62643 53 3PY -0.75724 -0.29843 -0.13978 0.01246 0.38943 54 3PZ 0.25177 -0.29516 0.04149 -0.08371 0.13363 55 4XX 0.18931 -0.02239 0.00556 -0.07031 0.16806 56 4YY -0.36485 -0.03023 0.00692 -0.03270 0.20550 57 4ZZ 0.18383 0.05667 -0.13574 -0.05660 0.18593 58 4XY 0.07611 -0.15464 0.18475 -0.01806 0.00121 59 4XZ -0.22094 0.11102 -0.06736 0.04179 -0.05872 60 4YZ -0.09483 0.12366 -0.17071 0.00163 -0.00200 61 5 C 1S 0.00079 -0.04249 0.01455 -0.00348 -0.01484 62 2S -0.02979 -0.23138 -0.15398 0.15358 0.53552 63 2PX 0.07581 -0.06211 0.06462 0.01320 -0.00694 64 2PY -0.12477 0.03605 -0.03845 -0.02595 0.00323 65 2PZ -0.08794 0.08299 -0.04294 -0.02070 -0.05050 66 3S -0.15516 1.84705 -0.02432 -0.26565 -1.18347 67 3PX 0.49733 -0.57169 -0.12190 0.15406 0.62741 68 3PY -0.75714 -0.29846 -0.13974 -0.01254 0.38973 69 3PZ -0.25197 0.29487 -0.04153 -0.08373 -0.13375 70 4XX -0.18942 0.02249 -0.00561 -0.07038 -0.17458 71 4YY 0.36488 0.03019 -0.00685 -0.03275 -0.21109 72 4ZZ -0.18377 -0.05669 0.13571 -0.05663 -0.19232 73 4XY 0.07611 -0.15459 0.18475 0.01804 0.00111 74 4XZ 0.22098 -0.11103 0.06734 0.04178 0.05872 75 4YZ -0.09461 0.12365 -0.17072 -0.00162 -0.00192 76 6 C 1S 0.00653 0.05217 -0.02001 0.02127 -0.00008 77 2S -0.09695 0.35666 0.32913 -0.35008 -0.48534 78 2PX 0.12177 -0.00968 -0.02297 -0.00072 0.00831 79 2PY 0.12839 0.00607 -0.09203 0.01531 0.00330 80 2PZ -0.31019 -0.10880 0.17180 0.01101 0.03432 81 3S -0.71187 -2.19473 0.30977 0.34440 1.33421 82 3PX 0.58037 -0.09697 0.21516 0.02625 -0.03054 83 3PY 0.20480 1.00346 -0.07057 -0.22757 -0.79782 84 3PZ -1.32160 0.06926 0.12080 -0.14609 -0.03005 85 4XX 0.20203 -0.04293 -0.10827 0.15652 0.15312 86 4YY -0.06420 0.29962 -0.37298 0.12155 0.12333 87 4ZZ -0.21661 -0.32957 0.32756 0.15167 0.17838 88 4XY -0.24069 -0.02026 -0.00165 -0.00230 0.00893 89 4XZ -0.06496 0.27512 -0.27216 -0.01696 -0.08294 90 4YZ 0.56784 -0.01050 -0.00976 0.02033 -0.01427 91 7 H 1S -0.00506 0.21509 -0.21408 0.00766 0.02724 92 2S 0.02162 0.06656 0.00732 -0.00082 -0.14129 93 8 H 1S 0.00509 -0.21509 0.21409 0.00768 -0.02658 94 2S -0.02160 -0.06659 -0.00732 -0.00082 0.13958 95 9 H 1S -0.01991 0.12523 -0.16462 -0.01644 0.00078 96 2S 0.04838 0.11949 0.09089 0.10148 -0.20498 97 10 H 1S 0.01129 0.01644 0.00718 0.00451 -0.00922 98 2S 0.03330 -0.02621 -0.06466 -0.02363 0.18289 99 11 H 1S -0.01128 -0.01648 -0.00718 0.00454 0.00989 100 2S -0.03330 0.02626 0.06467 -0.02354 -0.18481 101 12 H 1S 0.01989 -0.12522 0.16463 -0.01641 -0.00022 102 2S -0.04837 -0.11946 -0.09089 0.10148 0.20407 103 13 H 1S 0.02203 -0.07011 -0.10062 0.03221 0.12442 104 2S 0.02851 -0.04645 0.10953 -0.02977 -0.03778 105 14 H 1S -0.02205 0.07012 0.10059 0.03223 -0.12376 106 2S -0.02856 0.04635 -0.10956 -0.02981 0.03646 107 15 C 1S -0.00001 -0.00001 -0.00001 -0.12393 0.00032 108 2S 0.00005 0.00001 0.00001 0.95546 -0.00124 109 2PX 0.00006 0.00001 0.00001 -0.16551 -0.00006 110 2PY 0.05136 -0.24399 -0.21450 0.00001 -0.05155 111 2PZ -0.00002 0.00000 0.00000 0.08558 0.00003 112 3S 0.00028 0.00013 0.00012 -2.06895 -0.00352 113 3PX 0.00006 0.00003 0.00001 -0.78684 -0.00088 114 3PY 0.04746 -0.62833 -0.54872 0.00003 -0.38792 115 3PZ -0.00002 -0.00002 -0.00002 0.18713 0.00073 116 4XX -0.00002 -0.00004 -0.00003 -0.59078 0.00094 117 4YY 0.00006 0.00005 0.00004 -0.37865 0.00113 118 4ZZ -0.00006 -0.00004 -0.00004 -0.54374 0.00110 119 4XY 0.03204 -0.31403 -0.27749 0.00001 0.11060 120 4XZ 0.00000 0.00001 0.00001 0.03176 0.00017 121 4YZ 0.00787 0.13857 0.12361 0.00000 -0.00782 122 16 C 1S 0.00367 0.05429 0.03789 0.00126 0.08428 123 2S 0.00770 0.11708 0.14672 0.15172 -0.85297 124 2PX -0.01485 0.28862 0.27663 0.06705 -0.15675 125 2PY -0.01925 0.18203 0.14702 0.04213 0.10607 126 2PZ 0.00814 -0.16412 -0.12569 0.02322 0.05897 127 3S -0.26696 -2.62250 -2.09370 -0.95618 2.92416 128 3PX 0.17787 0.84711 0.76647 0.33904 -1.42612 129 3PY -0.16178 -0.37624 -0.22387 0.07602 0.59848 130 3PZ -0.15787 -1.37878 -1.23583 -0.43863 1.69711 131 4XX 0.01330 -0.19900 -0.17181 0.01431 0.46654 132 4YY -0.04300 0.19516 0.14117 -0.01776 0.52604 133 4ZZ 0.02465 0.01159 -0.04010 0.01123 0.39602 134 4XY -0.08454 -0.33186 -0.31409 0.07760 -0.00824 135 4XZ -0.00126 0.36002 0.34595 0.05412 -0.15213 136 4YZ 0.10925 0.26977 0.22201 -0.06954 0.01166 137 17 C 1S -0.00367 -0.05429 -0.03789 0.00125 -0.08598 138 2S -0.00775 -0.11722 -0.14683 0.15181 0.86429 139 2PX 0.01494 -0.28865 -0.27664 0.06704 0.15730 140 2PY -0.01927 0.18206 0.14704 -0.04212 0.10537 141 2PZ -0.00820 0.16410 0.12567 0.02323 -0.05922 142 3S 0.26667 2.62262 2.09383 -0.95621 -2.92097 143 3PX -0.17781 -0.84706 -0.76643 0.33899 1.42612 144 3PY -0.16189 -0.37621 -0.22381 -0.07590 0.59862 145 3PZ 0.15782 1.37880 1.23588 -0.43860 -1.69776 146 4XX -0.01337 0.19903 0.17182 0.01427 -0.47362 147 4YY 0.04306 -0.19507 -0.14111 -0.01782 -0.53225 148 4ZZ -0.02466 -0.01159 0.04009 0.01119 -0.40288 149 4XY -0.08450 -0.33188 -0.31409 -0.07759 -0.00808 150 4XZ 0.00137 -0.35999 -0.34591 0.05412 0.15241 151 4YZ 0.10923 0.26978 0.22203 0.06952 0.01169 152 18 H 1S 0.00000 0.00000 0.00001 0.24395 0.00001 153 2S -0.00002 0.00000 0.00000 0.04130 0.00023 154 19 H 1S -0.08593 -0.13701 -0.10047 0.08417 -0.01836 155 2S -0.01987 -0.20322 -0.21292 -0.07806 0.50062 156 20 H 1S 0.08595 0.13700 0.10046 0.08417 0.01917 157 2S 0.01990 0.20321 0.21291 -0.07811 -0.50220 158 21 H 1S -0.00001 0.00000 -0.00001 0.21766 0.00011 159 2S -0.00002 -0.00001 -0.00002 -0.05427 0.00042 160 22 O 1S 0.00818 -0.00900 -0.00164 -0.39386 -0.40288 161 2S 0.02815 0.37895 0.31987 -0.40221 -0.63436 162 2PX -0.02231 0.01398 0.00490 -0.04677 -0.04903 163 2PY -0.00407 0.02347 0.02238 0.13945 0.16615 164 2PZ 0.00996 0.01889 0.01596 0.04423 0.03961 165 3S -0.23003 -1.26290 -1.14417 4.81445 5.56492 166 3PX 0.00853 -1.19380 -1.04642 0.11551 0.85420 167 3PY 0.05891 0.01989 0.00987 -0.97381 -0.87237 168 3PZ 0.01632 0.65490 0.58452 -0.16612 -0.61672 169 4XX -0.00290 -0.35150 -0.29799 -1.26869 -1.15546 170 4YY 0.03985 0.25925 0.24368 -1.17533 -1.26471 171 4ZZ 0.00589 -0.19237 -0.14302 -1.33763 -1.38042 172 4XY -0.03962 0.36770 0.32432 0.09148 -0.14436 173 4XZ 0.03674 0.33578 0.30795 -0.08599 -0.24469 174 4YZ 0.02822 -0.19776 -0.16621 -0.00697 0.11738 175 23 O 1S -0.00818 0.00900 0.00164 -0.39388 0.40259 176 2S -0.02816 -0.37891 -0.31984 -0.40223 0.63367 177 2PX 0.02229 -0.01398 -0.00490 -0.04678 0.04945 178 2PY -0.00405 0.02348 0.02239 -0.13946 0.16604 179 2PZ -0.00995 -0.01888 -0.01595 0.04424 -0.03975 180 3S 0.23003 1.26275 1.14402 4.81469 -5.56003 181 3PX -0.00821 1.19382 1.04643 0.11557 -0.85409 182 3PY 0.05877 0.01979 0.00978 0.97383 -0.87079 183 3PZ -0.01651 -0.65496 -0.58456 -0.16620 0.61610 184 4XX 0.00294 0.35147 0.29797 -1.26878 1.15500 185 4YY -0.03994 -0.25928 -0.24370 -1.17539 1.26380 186 4ZZ -0.00583 0.19242 0.14307 -1.33771 1.37973 187 4XY -0.03944 0.36772 0.32434 -0.09148 -0.14393 188 4XZ -0.03681 -0.33579 -0.30797 -0.08600 0.24396 189 4YZ 0.02811 -0.19778 -0.16623 0.00697 0.11696 181 182 183 184 185 V V V V V Eigenvalues -- 4.12774 4.22311 4.28838 4.36077 4.37992 1 1 C 1S -0.19020 0.18106 -0.13466 0.18637 0.20253 2 2S 1.30144 -0.98157 0.76655 -0.99204 -1.24523 3 2PX 0.01608 0.02948 0.00632 -0.02437 -0.02510 4 2PY -0.05787 0.05010 -0.03796 0.02344 -0.15013 5 2PZ -0.00272 -0.11867 0.06640 -0.06850 -0.03162 6 3S 0.43244 -0.86317 0.39934 -0.65930 -0.31043 7 3PX -0.04770 -0.03732 -0.01640 0.04634 0.23238 8 3PY 0.06352 -0.04975 -0.01278 0.00352 0.07487 9 3PZ 0.06252 0.23139 -0.07157 0.11526 -0.35725 10 4XX -0.74196 0.69637 -0.51557 0.70822 0.78057 11 4YY -0.70085 0.61152 -0.47291 0.63257 0.97483 12 4ZZ -0.76160 0.75277 -0.54273 0.71375 0.76644 13 4XY 0.00399 0.02522 0.00235 -0.01240 -0.02203 14 4XZ 0.00997 -0.01210 0.02128 -0.03392 0.00280 15 4YZ 0.00243 -0.04906 0.01558 0.00420 -0.01322 16 2 C 1S -0.19043 0.18103 -0.13467 0.18657 -0.20242 17 2S 1.30424 -0.98130 0.76657 -0.99323 1.24463 18 2PX 0.01574 0.02948 0.00634 -0.02437 0.02513 19 2PY 0.05767 -0.05011 0.03795 -0.02330 -0.15016 20 2PZ -0.00223 -0.11866 0.06638 -0.06855 0.03155 21 3S 0.42324 -0.86358 0.39964 -0.66037 0.31002 22 3PX -0.04867 -0.03744 -0.01644 0.04637 -0.23237 23 3PY -0.06613 0.04966 0.01280 -0.00383 0.07480 24 3PZ 0.06706 0.23172 -0.07166 0.11532 0.35734 25 4XX -0.74259 0.69628 -0.51562 0.70897 -0.78015 26 4YY -0.70298 0.61131 -0.47292 0.63352 -0.97446 27 4ZZ -0.76339 0.75262 -0.54274 0.71452 -0.76600 28 4XY -0.00399 -0.02519 -0.00237 0.01242 -0.02198 29 4XZ 0.01027 -0.01209 0.02127 -0.03392 -0.00282 30 4YZ -0.00271 0.04903 -0.01555 -0.00419 -0.01323 31 3 C 1S -0.10301 -0.11084 0.00690 0.03340 -0.19977 32 2S 0.63033 0.56280 -0.06303 -0.05384 0.75279 33 2PX 0.02048 0.05660 0.00891 0.00106 0.02358 34 2PY 0.04702 -0.03488 0.02491 -0.01995 -0.05246 35 2PZ 0.05387 -0.12198 0.04170 -0.05468 0.08297 36 3S 0.22150 0.58982 -0.18218 -0.07790 1.41551 37 3PX 0.02598 -0.18216 -0.07255 0.08903 0.07497 38 3PY 0.01637 0.05893 0.00180 -0.01331 0.65988 39 3PZ -0.05912 0.21457 0.05947 0.09833 0.04535 40 4XX -0.35744 -0.33480 0.04015 0.04455 -0.69452 41 4YY -0.40550 -0.44933 0.03324 0.12012 -0.64348 42 4ZZ -0.28521 -0.45919 0.10189 0.00883 -0.55296 43 4XY 0.03068 0.04268 -0.02454 0.02968 0.02059 44 4XZ -0.07345 -0.01762 -0.01907 -0.00584 -0.10661 45 4YZ 0.00653 -0.11337 0.04780 -0.03085 0.03352 46 4 C 1S -0.16674 -0.27398 -0.01256 0.03682 -0.14552 47 2S 1.06114 1.43502 0.08042 -0.21175 0.92147 48 2PX -0.00382 0.02896 0.00402 -0.03260 0.03210 49 2PY 0.02771 0.00367 0.00604 -0.00003 -0.04600 50 2PZ -0.00034 -0.01929 0.01524 -0.02701 -0.00130 51 3S 0.44626 1.16008 0.14625 -0.11253 0.17958 52 3PX 0.08963 -0.06487 -0.03723 0.07543 0.10575 53 3PY -0.04010 -0.08219 -0.05324 0.01176 -0.05392 54 3PZ -0.04895 0.02883 -0.03539 0.11944 -0.31035 55 4XX -0.67136 -1.04082 -0.04507 0.13856 -0.58026 56 4YY -0.57984 -0.90596 -0.04667 0.13116 -0.66264 57 4ZZ -0.66598 -1.02849 -0.05421 0.14412 -0.54396 58 4XY 0.00558 0.02545 0.00111 -0.01231 0.02345 59 4XZ 0.00001 -0.03209 0.01158 -0.01205 -0.02704 60 4YZ -0.00891 -0.00799 -0.00244 0.00570 -0.03010 61 5 C 1S -0.16659 -0.27396 -0.01258 0.03689 0.14558 62 2S 1.05603 1.43477 0.08068 -0.21233 -0.92183 63 2PX -0.00375 0.02894 0.00402 -0.03259 -0.03211 64 2PY -0.02775 -0.00366 -0.00605 0.00003 -0.04601 65 2PZ 0.00013 -0.01928 0.01523 -0.02699 0.00130 66 3S 0.45732 1.16046 0.14607 -0.11279 -0.18000 67 3PX 0.08368 -0.06496 -0.03713 0.07519 -0.10578 68 3PY 0.03640 0.08204 0.05344 -0.01189 -0.05403 69 3PZ -0.04778 0.02903 -0.03546 0.11946 0.31024 70 4XX -0.66968 -1.04068 -0.04519 0.13887 0.58053 71 4YY -0.57778 -0.90585 -0.04681 0.13153 0.66288 72 4ZZ -0.66414 -1.02840 -0.05432 0.14446 0.54423 73 4XY -0.00558 -0.02543 -0.00111 0.01231 0.02346 74 4XZ -0.00054 -0.03212 0.01160 -0.01208 0.02704 75 4YZ 0.00896 0.00803 0.00245 -0.00568 -0.03004 76 6 C 1S -0.10301 -0.11082 0.00693 0.03330 0.19973 77 2S 0.63483 0.56293 -0.06333 -0.05333 -0.75250 78 2PX 0.02040 0.05660 0.00893 0.00104 -0.02358 79 2PY -0.04705 0.03489 -0.02492 0.01996 -0.05243 80 2PZ 0.05355 -0.12199 0.04170 -0.05458 -0.08300 81 3S 0.20903 0.58917 -0.18203 -0.07765 -1.41512 82 3PX 0.02635 -0.18219 -0.07263 0.08900 -0.07499 83 3PY -0.00891 -0.05862 -0.00195 0.01333 0.65983 84 3PZ -0.05882 0.21445 0.05953 0.09840 -0.04536 85 4XX -0.35882 -0.33479 0.04031 0.04415 0.69430 86 4YY -0.40665 -0.44936 0.03342 0.11977 0.64333 87 4ZZ -0.28688 -0.45922 0.10205 0.00855 0.55274 88 4XY -0.03076 -0.04267 0.02454 -0.02965 0.02058 89 4XZ -0.07267 -0.01760 -0.01909 -0.00586 0.10663 90 4YZ -0.00644 0.11336 -0.04782 0.03078 0.03357 91 7 H 1S 0.07581 -0.05786 0.06028 -0.08987 -0.04491 92 2S -0.19314 0.08328 -0.09690 0.16675 0.26638 93 8 H 1S 0.07606 -0.05785 0.06027 -0.08993 0.04486 94 2S -0.19449 0.08316 -0.09692 0.16688 -0.26629 95 9 H 1S 0.05965 0.04749 0.00786 -0.02036 0.08244 96 2S -0.08606 -0.12396 0.01695 0.03341 0.05223 97 10 H 1S 0.06817 0.08772 -0.00117 -0.02109 0.08579 98 2S -0.19311 -0.25766 0.00883 -0.04895 -0.15903 99 11 H 1S 0.06810 0.08767 -0.00115 -0.02108 -0.08582 100 2S -0.19132 -0.25764 0.00878 -0.04880 0.15912 101 12 H 1S 0.05965 0.04748 0.00783 -0.02033 -0.08245 102 2S -0.08796 -0.12403 0.01702 0.03333 -0.05226 103 13 H 1S 0.06579 0.07179 -0.00419 0.00005 -0.02481 104 2S -0.15138 -0.27588 -0.06140 0.13378 0.20286 105 14 H 1S 0.06698 0.07180 -0.00422 0.00010 0.02481 106 2S -0.15170 -0.27595 -0.06134 0.13367 -0.20282 107 15 C 1S 0.06788 -0.06143 -0.42863 -0.17066 -0.00004 108 2S -0.26767 0.31267 2.39263 1.13120 0.00026 109 2PX -0.01370 -0.00854 -0.14975 -0.07005 -0.00003 110 2PY 0.00024 0.00001 -0.00001 0.00000 -0.00601 111 2PZ 0.00849 -0.01771 0.07124 0.00904 0.00000 112 3S -0.74269 0.52667 2.26364 0.82150 0.00010 113 3PX -0.18657 0.12158 0.01985 -0.02617 -0.00002 114 3PY 0.00178 0.00007 -0.00002 0.00006 -0.17737 115 3PZ 0.13629 0.02837 -0.14159 0.17704 0.00009 116 4XX 0.20206 -0.22629 -1.67880 -0.75736 -0.00018 117 4YY 0.24027 -0.23795 -1.86097 -0.78499 -0.00017 118 4ZZ 0.23540 -0.22912 -1.60923 -0.67903 -0.00017 119 4XY -0.00051 -0.00002 0.00000 -0.00001 0.03137 120 4XZ 0.03818 -0.01919 0.03399 0.05070 0.00001 121 4YZ 0.00003 0.00000 0.00001 0.00001 -0.01150 122 16 C 1S -0.18343 0.10058 0.09056 -0.27583 -0.12022 123 2S 1.21184 -0.54849 -0.32784 1.45142 0.95876 124 2PX 0.05643 -0.00609 -0.00603 0.02188 0.01399 125 2PY 0.07509 -0.05434 0.01797 0.04592 -0.08728 126 2PZ -0.02652 -0.00177 0.03049 -0.09480 -0.02035 127 3S 0.34051 -0.35536 -0.20556 1.13136 0.45552 128 3PX 0.01468 -0.20436 0.06652 0.03545 -0.26349 129 3PY -0.03036 0.09961 -0.20191 -0.04230 -0.02980 130 3PZ -0.08674 0.15619 -0.12808 0.19995 -0.05386 131 4XX -0.75965 0.37132 0.27073 -1.08533 -0.58672 132 4YY -0.66740 0.34404 0.26052 -0.94501 -0.65239 133 4ZZ -0.74089 0.40176 0.32013 -1.06034 -0.53435 134 4XY -0.02142 0.03176 0.01096 -0.03345 -0.03561 135 4XZ 0.03362 -0.05192 0.02879 0.05812 0.01299 136 4YZ -0.00124 -0.01905 0.02274 -0.00515 0.00503 137 17 C 1S -0.18264 0.10057 0.09056 -0.27586 0.12011 138 2S 1.20379 -0.54848 -0.32781 1.45172 -0.95813 139 2PX 0.05497 -0.00613 -0.00601 0.02187 -0.01396 140 2PY -0.07607 0.05434 -0.01796 -0.04590 -0.08728 141 2PZ -0.02598 -0.00176 0.03048 -0.09478 0.02030 142 3S 0.36778 -0.35440 -0.20585 1.13166 -0.45532 143 3PX 0.00131 -0.20483 0.06666 0.03530 0.26351 144 3PY 0.02479 -0.09969 0.20192 0.04238 -0.02992 145 3PZ -0.07076 0.15668 -0.12825 0.19992 0.05393 146 4XX -0.75524 0.37132 0.27072 -1.08551 0.58626 147 4YY -0.66245 0.34399 0.26050 -0.94521 0.65201 148 4ZZ -0.73714 0.40173 0.32012 -1.06049 0.53391 149 4XY 0.02149 -0.03176 -0.01096 0.03349 -0.03560 150 4XZ 0.03218 -0.05194 0.02880 0.05813 -0.01296 151 4YZ 0.00114 0.01905 -0.02274 0.00515 0.00503 152 18 H 1S 0.00288 -0.00859 0.09797 0.01491 0.00001 153 2S 0.05661 -0.11189 -0.43833 -0.26354 -0.00008 154 19 H 1S 0.08557 -0.01537 -0.08030 0.09935 0.05369 155 2S -0.18121 0.25286 -0.01530 -0.23737 -0.12459 156 20 H 1S 0.08542 -0.01536 -0.08031 0.09936 -0.05362 157 2S -0.17650 0.25294 -0.01532 -0.23746 0.12458 158 21 H 1S 0.02019 0.01064 0.05891 0.05654 0.00003 159 2S 0.08298 -0.03980 -0.53084 -0.14934 -0.00001 160 22 O 1S -0.02874 0.02757 0.08774 0.05964 -0.09841 161 2S -0.07411 0.07146 -0.03064 0.03478 -0.08406 162 2PX 0.04528 -0.03054 -0.04021 0.03317 -0.03982 163 2PY 0.01020 -0.00973 -0.06797 -0.05893 0.05578 164 2PZ -0.01382 0.00787 0.01263 -0.02925 0.01996 165 3S 0.49661 -0.50772 -0.92909 -0.87260 1.11759 166 3PX 0.01036 -0.04618 -0.04694 -0.07124 0.00098 167 3PY -0.16588 0.13656 -0.07221 0.02222 -0.12728 168 3PZ -0.07206 0.05814 0.05938 -0.04048 -0.01719 169 4XX -0.04022 0.05028 0.32265 0.29633 -0.36386 170 4YY -0.08903 0.09543 0.51936 0.26071 -0.33382 171 4ZZ -0.06250 0.06965 0.22715 0.23752 -0.36683 172 4XY -0.04538 0.04981 0.18212 0.03609 0.02548 173 4XZ -0.08106 0.05307 -0.02575 -0.12287 0.04386 174 4YZ 0.04584 -0.03491 -0.07187 0.03693 -0.02135 175 23 O 1S -0.03246 0.02743 0.08778 0.05956 0.09839 176 2S -0.08003 0.07125 -0.03057 0.03468 0.08401 177 2PX 0.04482 -0.03057 -0.04020 0.03314 0.03982 178 2PY -0.01173 0.00967 0.06798 0.05888 0.05579 179 2PZ -0.01345 0.00789 0.01262 -0.02925 -0.01997 180 3S 0.54827 -0.50584 -0.92970 -0.87164 -1.11742 181 3PX 0.01838 -0.04590 -0.04703 -0.07117 -0.00094 182 3PY 0.17397 -0.13629 0.07211 -0.02209 -0.12723 183 3PZ -0.07784 0.05795 0.05944 -0.04053 0.01711 184 4XX -0.05087 0.04987 0.32276 0.29603 0.36387 185 4YY -0.10073 0.09499 0.51951 0.26044 0.33378 186 4ZZ -0.07524 0.06916 0.22730 0.23723 0.36680 187 4XY 0.04673 -0.04977 -0.18212 -0.03609 0.02546 188 4XZ -0.08334 0.05302 -0.02571 -0.12287 -0.04392 189 4YZ -0.04693 0.03487 0.07187 -0.03693 -0.02137 186 187 188 189 V V V V Eigenvalues -- 4.44862 4.50900 4.60326 4.87097 1 1 C 1S 0.01479 -0.22779 0.18750 0.02364 2 2S -0.07461 1.10204 -0.87596 -0.19531 3 2PX 0.03170 -0.02201 0.00769 0.03079 4 2PY 0.08352 0.08458 -0.07764 0.04057 5 2PZ -0.11330 0.12294 -0.10412 -0.02168 6 3S -0.55740 2.39804 -1.65069 -2.53699 7 3PX -0.04405 0.12175 -0.00216 -0.46815 8 3PY -0.08345 -0.40546 0.52387 0.14012 9 3PZ 0.18052 -0.68163 0.22430 1.21920 10 4XX 0.06726 -0.82509 0.66250 0.08839 11 4YY 0.09228 -1.03253 0.86138 0.19237 12 4ZZ 0.16970 -0.87028 0.71314 0.20342 13 4XY 0.02655 -0.03944 -0.02523 0.04575 14 4XZ -0.03534 0.02942 -0.03319 -0.02864 15 4YZ -0.13440 0.09297 -0.08396 -0.13415 16 2 C 1S 0.01482 0.22769 -0.18753 -0.02367 17 2S -0.07479 -1.10163 0.87603 0.19543 18 2PX 0.03169 0.02200 -0.00766 -0.03083 19 2PY -0.08348 0.08457 -0.07767 0.04054 20 2PZ -0.11330 -0.12290 0.10412 0.02172 21 3S -0.55735 -2.39775 1.65083 2.53712 22 3PX -0.04397 -0.12163 0.00206 0.46821 23 3PY 0.08335 -0.40546 0.52393 0.14041 24 3PZ 0.18036 0.68146 -0.22435 -1.21934 25 4XX 0.06739 0.82475 -0.66258 -0.08852 26 4YY 0.09242 1.03220 -0.86145 -0.19245 27 4ZZ 0.16983 0.86996 -0.71321 -0.20356 28 4XY -0.02652 -0.03950 -0.02520 0.04576 29 4XZ -0.03535 -0.02944 0.03319 0.02865 30 4YZ 0.13439 0.09301 -0.08396 -0.13413 31 3 C 1S -0.32490 -0.08609 0.02299 0.39277 32 2S 1.72548 0.30514 -0.55039 -0.87375 33 2PX 0.00029 0.02471 -0.00171 -0.04535 34 2PY -0.10203 -0.06427 0.03232 0.21924 35 2PZ -0.01358 -0.08249 0.04366 0.00578 36 3S 2.16744 0.90248 -0.12142 -5.51950 37 3PX -0.01949 -0.15437 -0.31103 0.05254 38 3PY 0.23898 0.30453 -0.00230 -2.02354 39 3PZ -0.10248 0.27105 0.03778 -0.03714 40 4XX -1.23467 -0.21721 0.24279 1.19476 41 4YY -1.24388 -0.31265 0.19371 1.21156 42 4ZZ -1.34415 -0.40325 0.32814 1.30170 43 4XY -0.03541 0.04848 -0.05222 0.04597 44 4XZ 0.10949 -0.03192 -0.03955 -0.05684 45 4YZ -0.01717 -0.10896 0.02981 0.00119 46 4 C 1S 0.15494 -0.29137 -0.11658 -0.17102 47 2S -0.79139 1.32770 0.58119 0.43146 48 2PX -0.05394 0.05423 0.04241 -0.02027 49 2PY -0.02485 -0.05014 -0.01610 0.00945 50 2PZ 0.05704 -0.03210 -0.00605 -0.00108 51 3S -1.21286 2.29853 1.01367 3.92835 52 3PX 0.17613 -0.15602 -0.15128 -0.65363 53 3PY 0.10618 0.32364 0.04784 0.64185 54 3PZ -0.15409 -0.00262 -0.05632 0.74975 55 4XX 0.63475 -1.02460 -0.43288 -0.51979 56 4YY 0.53369 -1.17934 -0.50567 -0.59563 57 4ZZ 0.65555 -1.01236 -0.42336 -0.54988 58 4XY 0.08112 -0.00040 -0.03830 -0.09694 59 4XZ -0.08048 -0.02238 0.03038 0.06907 60 4YZ -0.07659 0.02100 -0.00170 0.09884 61 5 C 1S 0.15482 0.29139 0.11665 0.17100 62 2S -0.79079 -1.32781 -0.58153 -0.43138 63 2PX -0.05394 -0.05424 -0.04244 0.02026 64 2PY 0.02486 -0.05014 -0.01611 0.00946 65 2PZ 0.05702 0.03211 0.00605 0.00106 66 3S -1.21222 -2.29873 -1.01418 -3.92820 67 3PX 0.17618 0.15602 0.15133 0.65383 68 3PY -0.10621 0.32362 0.04776 0.64202 69 3PZ -0.15415 0.00262 0.05636 -0.74932 70 4XX 0.63441 1.02468 0.43319 0.51970 71 4YY 0.53317 1.17942 0.50591 0.59552 72 4ZZ 0.65510 1.01248 0.42366 0.54986 73 4XY -0.08113 -0.00042 -0.03830 -0.09696 74 4XZ -0.08051 0.02237 -0.03038 -0.06910 75 4YZ 0.07653 0.02108 -0.00166 0.09881 76 6 C 1S -0.32497 0.08601 -0.02303 -0.39277 77 2S 1.72563 -0.30481 0.55071 0.87365 78 2PX 0.00028 -0.02470 0.00172 0.04529 79 2PY 0.10205 -0.06426 0.03233 0.21923 80 2PZ -0.01357 0.08251 -0.04364 -0.00577 81 3S 2.16806 -0.90198 0.12161 5.51961 82 3PX -0.01954 0.15421 0.31113 -0.05237 83 3PY -0.23916 0.30460 -0.00214 -2.02339 84 3PZ -0.10244 -0.27110 -0.03783 0.03697 85 4XX -1.23488 0.21691 -0.24303 -1.19472 86 4YY -1.24408 0.31236 -0.19392 -1.21158 87 4ZZ -1.34430 0.40299 -0.32833 -1.30164 88 4XY 0.03541 0.04849 -0.05221 0.04596 89 4XZ 0.10945 0.03197 0.03955 0.05688 90 4YZ 0.01721 -0.10898 0.02981 0.00120 91 7 H 1S 0.02602 0.05787 -0.05289 -0.00951 92 2S 0.00582 -0.03007 0.10347 -0.20092 93 8 H 1S 0.02602 -0.05781 0.05290 0.00955 94 2S 0.00588 0.03005 -0.10345 0.20098 95 9 H 1S 0.06098 0.02978 -0.02733 -0.05777 96 2S -0.29862 -0.01818 0.01166 -0.08162 97 10 H 1S -0.00550 0.02202 0.00316 -0.13584 98 2S 0.14804 -0.27656 -0.04650 -0.15719 99 11 H 1S -0.00550 -0.02199 -0.00317 0.13588 100 2S 0.14796 0.27664 0.04659 0.15712 101 12 H 1S 0.06099 -0.02978 0.02734 0.05775 102 2S -0.29864 0.01805 -0.01177 0.08152 103 13 H 1S -0.01553 0.01868 0.01553 0.11006 104 2S 0.16926 0.32366 0.21113 0.09266 105 14 H 1S -0.01556 -0.01869 -0.01555 -0.11009 106 2S 0.16944 -0.32371 -0.21101 -0.09257 107 15 C 1S -0.04515 0.00003 -0.00001 -0.00001 108 2S 0.21436 -0.00017 0.00006 0.00002 109 2PX -0.05544 0.00000 0.00000 -0.00002 110 2PY 0.00000 -0.00104 0.02509 -0.05383 111 2PZ 0.00666 0.00001 0.00000 0.00000 112 3S -0.03231 -0.00025 0.00013 0.00006 113 3PX -0.02957 -0.00006 0.00003 0.00003 114 3PY 0.00000 0.06129 0.10472 -0.04679 115 3PZ 0.10198 -0.00006 -0.00002 0.00003 116 4XX -0.18205 0.00011 -0.00005 -0.00003 117 4YY -0.15445 0.00012 -0.00005 -0.00004 118 4ZZ -0.17172 0.00010 -0.00004 -0.00003 119 4XY 0.00000 0.00812 -0.02063 0.02149 120 4XZ -0.00265 -0.00001 0.00000 -0.00001 121 4YZ 0.00000 0.01137 -0.00287 -0.00292 122 16 C 1S 0.03353 0.04666 0.31063 -0.18577 123 2S 0.05334 -0.23201 -1.25869 0.07115 124 2PX 0.01412 0.00471 0.00588 -0.07540 125 2PY 0.01682 0.02111 0.14753 -0.04651 126 2PZ 0.00965 -0.02962 0.10663 -0.04506 127 3S -0.59208 -0.11390 -3.68973 4.80641 128 3PX 0.01169 -0.53466 0.13453 -0.43912 129 3PY 0.09410 0.21275 -0.93536 1.07456 130 3PZ -0.24072 0.51648 -0.73571 1.72971 131 4XX 0.03729 0.17822 1.10338 -0.39252 132 4YY 0.07324 0.23370 1.31691 -0.58789 133 4ZZ 0.07149 0.17591 1.09342 -0.47041 134 4XY 0.02966 0.01089 -0.00412 0.00301 135 4XZ -0.01268 -0.05355 -0.02104 -0.01956 136 4YZ 0.01693 -0.02536 -0.05677 0.02250 137 17 C 1S 0.03358 -0.04649 -0.31065 0.18585 138 2S 0.05319 0.23131 1.25879 -0.07134 139 2PX 0.01409 -0.00469 -0.00587 0.07540 140 2PY -0.01685 0.02111 0.14752 -0.04654 141 2PZ 0.00967 0.02969 -0.10665 0.04509 142 3S -0.59275 0.11294 3.68988 -4.80692 143 3PX 0.01167 0.53463 -0.13459 0.43909 144 3PY -0.09398 0.21269 -0.93531 1.07459 145 3PZ -0.24087 -0.51671 0.73574 -1.72985 146 4XX 0.03743 -0.17761 -1.10348 0.39277 147 4YY 0.07345 -0.23317 -1.31699 0.58810 148 4ZZ 0.07165 -0.17528 -1.09350 0.47068 149 4XY -0.02966 0.01087 -0.00412 0.00299 150 4XZ -0.01270 0.05353 0.02105 0.01953 151 4YZ -0.01693 -0.02537 -0.05677 0.02249 152 18 H 1S 0.01821 0.00001 0.00000 0.00000 153 2S -0.07044 0.00006 -0.00001 -0.00003 154 19 H 1S 0.02200 0.08368 -0.05170 -0.00400 155 2S -0.00233 0.33554 0.08723 0.23169 156 20 H 1S 0.02198 -0.08373 0.05170 0.00397 157 2S -0.00228 -0.33536 -0.08725 -0.23160 158 21 H 1S 0.04392 -0.00001 0.00000 0.00001 159 2S -0.00087 0.00000 -0.00002 0.00001 160 22 O 1S -0.05014 0.00619 0.07061 -0.14314 161 2S -0.11589 -0.04400 0.10896 -0.38788 162 2PX -0.01283 0.02066 0.03437 -0.04986 163 2PY 0.01933 -0.01532 -0.04153 0.05880 164 2PZ 0.01894 0.00465 -0.03699 0.02493 165 3S 0.80754 0.22444 -1.35918 2.85348 166 3PX 0.10594 0.10665 -0.14821 0.66253 167 3PY -0.15820 -0.03385 0.16456 -0.41694 168 3PZ -0.09110 -0.11106 0.05963 -0.29687 169 4XX -0.14931 0.06131 0.26268 -0.37547 170 4YY -0.12361 0.02453 0.25067 -0.46334 171 4ZZ -0.18358 0.04016 0.27996 -0.50521 172 4XY 0.01557 -0.02516 -0.05487 -0.03117 173 4XZ -0.01551 -0.02927 -0.11929 -0.01063 174 4YZ -0.00833 0.02744 0.03854 0.01413 175 23 O 1S -0.05015 -0.00624 -0.07060 0.14315 176 2S -0.11590 0.04390 -0.10894 0.38789 177 2PX -0.01284 -0.02069 -0.03437 0.04986 178 2PY -0.01934 -0.01535 -0.04152 0.05878 179 2PZ 0.01893 -0.00464 0.03698 -0.02493 180 3S 0.80752 -0.22350 1.35897 -2.85351 181 3PX 0.10595 -0.10655 0.14822 -0.66257 182 3PY 0.15821 -0.03371 0.16454 -0.41689 183 3PZ -0.09110 0.11109 -0.05964 0.29692 184 4XX -0.14932 -0.06152 -0.26263 0.37546 185 4YY -0.12364 -0.02470 -0.25062 0.46341 186 4ZZ -0.18361 -0.04038 -0.27993 0.50521 187 4XY -0.01555 -0.02516 -0.05486 -0.03119 188 4XZ -0.01553 0.02933 0.11928 0.01067 189 4YZ 0.00832 0.02747 0.03854 0.01416 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05282 2 2S -0.06255 0.32755 3 2PX -0.00140 0.00252 0.35516 4 2PY -0.00097 -0.00036 0.00138 0.41443 5 2PZ -0.00131 -0.00543 -0.03125 -0.00023 0.40211 6 3S -0.15830 0.24228 0.00292 -0.01317 0.04226 7 3PX 0.00113 -0.00315 0.21933 0.01073 0.03527 8 3PY -0.00251 0.01344 0.02697 0.13649 0.00084 9 3PZ -0.00982 0.03047 0.04209 0.01217 0.12273 10 4XX -0.01240 -0.01304 0.00071 0.00285 0.00347 11 4YY -0.01693 -0.00310 0.00128 -0.01322 0.00402 12 4ZZ -0.01781 -0.00166 -0.00664 0.01342 -0.00166 13 4XY 0.00134 -0.00254 0.00125 -0.00159 -0.00728 14 4XZ 0.00350 -0.00743 -0.00287 -0.00739 -0.00687 15 4YZ -0.00175 0.00281 -0.00873 0.00073 0.01435 16 2 C 1S 0.01657 -0.03200 -0.00532 0.07761 -0.00241 17 2S -0.03200 0.05429 0.00510 -0.16009 0.00889 18 2PX -0.00531 0.00507 0.15912 -0.00472 0.06116 19 2PY -0.07761 0.16009 0.00481 -0.31360 0.00715 20 2PZ -0.00242 0.00890 0.06116 -0.00717 0.03633 21 3S -0.00528 0.03318 0.06257 -0.12722 -0.01566 22 3PX -0.00336 0.00531 0.10962 0.00901 0.03495 23 3PY -0.01369 0.04242 0.01075 -0.09233 0.00475 24 3PZ 0.00238 -0.01063 0.02032 -0.02059 0.04579 25 4XX 0.00227 -0.00499 -0.00126 0.00696 0.00063 26 4YY -0.00698 0.01226 -0.00002 -0.00598 -0.00110 27 4ZZ 0.00297 -0.00672 -0.00035 0.01109 -0.00034 28 4XY 0.00005 -0.00010 0.01330 0.00062 -0.00048 29 4XZ -0.00043 0.00120 0.00055 -0.00204 0.00042 30 4YZ -0.00025 -0.00026 -0.00001 0.00122 0.01310 31 3 C 1S -0.00341 0.00805 0.00518 -0.01241 -0.00307 32 2S 0.00799 -0.01931 -0.01250 0.03302 0.00919 33 2PX -0.00013 -0.00049 -0.02109 0.00143 -0.00883 34 2PY 0.01143 -0.02691 -0.00684 0.03368 0.00518 35 2PZ 0.00945 -0.03038 -0.01522 0.03576 0.01473 36 3S 0.00706 -0.01922 -0.03005 0.02491 0.04787 37 3PX -0.00155 0.00072 -0.03301 -0.01268 -0.01350 38 3PY 0.00343 -0.00954 -0.01631 -0.00509 0.00176 39 3PZ 0.00614 -0.01691 -0.02829 0.02793 0.01867 40 4XX 0.00018 -0.00032 0.00004 0.00146 0.00054 41 4YY -0.00185 0.00428 -0.00018 -0.00989 -0.00142 42 4ZZ 0.00103 -0.00218 0.00229 0.00349 0.00131 43 4XY 0.00017 -0.00048 0.00264 0.00132 0.00153 44 4XZ -0.00043 0.00068 0.00707 -0.00076 0.00333 45 4YZ -0.00123 0.00226 0.00037 -0.00717 -0.00061 46 4 C 1S -0.00268 0.00518 0.00449 -0.00369 -0.00385 47 2S 0.00477 -0.00901 -0.01317 0.00692 0.00530 48 2PX -0.00575 0.00901 0.01476 -0.01710 -0.00024 49 2PY 0.00391 -0.00924 0.01092 -0.01170 0.02808 50 2PZ 0.00545 -0.01011 -0.01766 0.01847 -0.00079 51 3S 0.01276 -0.02471 -0.01194 0.02744 0.02149 52 3PX -0.00401 0.00652 0.00233 -0.02113 0.00157 53 3PY 0.00322 -0.00782 0.02237 -0.00754 0.02812 54 3PZ 0.00300 -0.00543 0.00003 0.01412 0.00024 55 4XX -0.00003 0.00016 0.00104 0.00096 0.00004 56 4YY -0.00013 0.00028 -0.00171 -0.00189 0.00034 57 4ZZ -0.00007 -0.00015 0.00005 0.00125 -0.00056 58 4XY -0.00012 0.00054 -0.00063 -0.00033 -0.00079 59 4XZ -0.00034 0.00061 0.00073 -0.00126 0.00051 60 4YZ 0.00016 -0.00069 -0.00022 -0.00093 0.00099 61 5 C 1S -0.00306 0.00583 0.00800 0.00177 -0.01006 62 2S 0.00645 -0.01548 -0.01869 -0.00611 0.02653 63 2PX -0.00665 0.01796 -0.01458 0.00155 -0.04035 64 2PY 0.00144 -0.00333 -0.00706 0.00385 0.00504 65 2PZ 0.01299 -0.03364 -0.02312 -0.01220 0.03949 66 3S 0.00807 -0.01543 -0.07164 0.00863 0.03253 67 3PX -0.00507 0.01254 -0.00726 -0.01112 -0.03982 68 3PY 0.00350 -0.00783 -0.01743 0.00438 0.01673 69 3PZ 0.00772 -0.01716 -0.00500 -0.00145 0.02930 70 4XX 0.00040 -0.00111 -0.00870 -0.00081 -0.00240 71 4YY 0.00066 -0.00161 -0.00031 -0.00172 0.00373 72 4ZZ -0.00193 0.00383 0.00968 0.00408 -0.00456 73 4XY -0.00036 0.00095 -0.00075 0.00158 -0.00273 74 4XZ 0.00028 -0.00057 -0.00043 -0.00099 0.00335 75 4YZ 0.00043 -0.00131 0.00132 -0.00070 0.00275 76 6 C 1S 0.01820 -0.03656 -0.01017 -0.03660 0.07343 77 2S -0.03387 0.06338 0.01982 0.07636 -0.14773 78 2PX 0.01248 -0.02889 0.18246 -0.00836 0.12423 79 2PY 0.03914 -0.07810 0.00827 -0.05067 0.15365 80 2PZ -0.06920 0.14401 0.15744 0.15692 -0.18241 81 3S -0.01204 0.03990 0.00230 0.05280 -0.16228 82 3PX -0.00123 0.00105 0.13402 0.00032 0.05752 83 3PY 0.01123 -0.02913 0.01795 -0.00611 0.06278 84 3PZ -0.01450 0.03845 0.08770 0.07192 -0.04940 85 4XX 0.00275 -0.00570 -0.00647 -0.00277 0.00709 86 4YY 0.00161 -0.00337 -0.00018 -0.01232 0.00173 87 4ZZ -0.00434 0.00759 0.00511 0.00900 0.00395 88 4XY -0.00115 0.00233 -0.00459 -0.00024 -0.00387 89 4XZ 0.00133 -0.00236 0.01199 -0.00174 0.00221 90 4YZ 0.00435 -0.00871 -0.00393 0.00305 0.00980 91 7 H 1S -0.06047 0.11437 -0.10772 0.13131 0.20428 92 2S -0.01307 0.02614 -0.10366 0.11573 0.18743 93 8 H 1S 0.01228 -0.02561 0.00302 0.04307 -0.02280 94 2S 0.01413 -0.02480 0.01687 0.08410 -0.04848 95 9 H 1S -0.00834 0.01854 0.00155 -0.03521 -0.00164 96 2S -0.01169 0.02553 -0.00346 -0.06911 -0.01170 97 10 H 1S -0.00129 0.00195 0.00672 0.00025 -0.00058 98 2S -0.00201 0.00358 0.02592 0.00482 0.00549 99 11 H 1S 0.00146 -0.00211 -0.03905 -0.00247 -0.01315 100 2S 0.00149 -0.00233 -0.03687 0.00132 -0.01423 101 12 H 1S 0.01202 -0.02505 0.00096 -0.03529 0.02659 102 2S 0.01331 -0.02557 0.00976 -0.07177 0.04539 103 13 H 1S -0.00765 0.01861 0.02815 0.01507 -0.01740 104 2S -0.01117 0.02682 0.07205 0.02255 -0.02835 105 14 H 1S -0.00054 0.00024 -0.00220 -0.00239 -0.00167 106 2S -0.00112 0.00003 0.00423 -0.00404 0.00328 107 15 C 1S -0.00021 0.00037 -0.00255 -0.00074 -0.00130 108 2S 0.00045 -0.00093 0.01070 0.00231 0.00345 109 2PX 0.00019 0.00090 0.00183 0.00183 -0.00043 110 2PY 0.00002 0.00104 -0.01262 -0.00063 -0.00513 111 2PZ 0.00044 0.00038 0.00406 -0.00065 -0.00103 112 3S 0.00163 -0.00175 0.00664 0.00142 0.00527 113 3PX 0.00074 -0.00010 -0.02493 -0.00075 -0.00664 114 3PY -0.00013 0.00005 -0.01588 -0.00148 -0.00358 115 3PZ 0.00020 -0.00051 0.00433 -0.00234 -0.00296 116 4XX -0.00009 -0.00044 -0.00044 -0.00025 -0.00041 117 4YY 0.00010 0.00015 -0.00024 0.00000 -0.00017 118 4ZZ -0.00004 0.00045 -0.00040 -0.00004 -0.00036 119 4XY -0.00002 -0.00011 0.00120 0.00009 0.00047 120 4XZ -0.00017 -0.00039 -0.00042 -0.00028 -0.00030 121 4YZ -0.00001 -0.00058 0.00206 -0.00005 0.00072 122 16 C 1S -0.00081 0.00203 -0.00961 -0.00215 -0.00592 123 2S 0.00108 -0.00181 0.02495 0.00412 0.01178 124 2PX 0.00283 -0.00628 0.07963 0.01587 0.04183 125 2PY 0.00030 -0.00018 -0.00869 -0.00476 -0.00047 126 2PZ 0.00256 -0.00486 0.07392 0.01329 0.03685 127 3S 0.00323 -0.01717 0.02582 0.00651 0.04043 128 3PX 0.00175 -0.00019 0.07630 0.02020 0.03054 129 3PY 0.00071 -0.00701 -0.03393 -0.00774 -0.00101 130 3PZ 0.00133 -0.00757 0.04357 0.00502 0.03447 131 4XX -0.00011 0.00030 0.00113 0.00025 0.00034 132 4YY -0.00013 0.00012 0.00060 -0.00051 0.00067 133 4ZZ -0.00033 0.00043 -0.00323 -0.00056 -0.00212 134 4XY 0.00019 -0.00064 0.00062 0.00022 0.00096 135 4XZ -0.00001 0.00032 -0.00079 0.00004 -0.00078 136 4YZ 0.00005 -0.00062 -0.00010 0.00000 0.00077 137 17 C 1S -0.00147 0.00122 -0.00411 -0.00076 -0.00342 138 2S 0.00106 -0.00455 0.01445 0.00061 0.01439 139 2PX 0.00434 -0.01454 0.01846 0.00451 0.02131 140 2PY 0.00049 -0.00143 0.00663 0.00325 0.00218 141 2PZ 0.00469 -0.01529 0.00156 0.00046 0.01566 142 3S 0.00628 0.00377 0.02071 0.00930 -0.00712 143 3PX 0.00386 -0.01646 0.02051 0.00477 0.03439 144 3PY 0.00121 -0.01053 -0.00788 -0.00273 0.01736 145 3PZ 0.00700 -0.00537 0.00983 0.00210 -0.00169 146 4XX -0.00017 0.00025 -0.00359 -0.00040 -0.00053 147 4YY -0.00029 -0.00008 0.00185 -0.00028 0.00138 148 4ZZ -0.00095 0.00042 -0.00117 -0.00018 -0.00156 149 4XY -0.00007 -0.00026 -0.00515 -0.00109 -0.00182 150 4XZ -0.00034 0.00041 -0.00639 -0.00051 -0.00303 151 4YZ 0.00007 -0.00025 -0.00503 -0.00085 -0.00227 152 18 H 1S 0.00050 0.00107 0.00436 0.00073 0.00111 153 2S 0.00031 0.00288 -0.01399 0.00266 -0.00045 154 19 H 1S -0.00026 -0.00090 -0.01476 -0.00167 -0.00642 155 2S -0.00046 -0.00318 -0.04093 -0.01070 -0.01043 156 20 H 1S -0.00109 0.00302 0.02316 0.00384 0.00499 157 2S -0.00149 0.00769 0.03343 0.00295 -0.00292 158 21 H 1S -0.00043 -0.00223 -0.00288 -0.00129 -0.00121 159 2S -0.00064 -0.00291 -0.02267 -0.00476 -0.01122 160 22 O 1S -0.00016 0.00196 -0.00628 0.00032 -0.00258 161 2S 0.00099 -0.00335 0.01491 -0.00049 0.00319 162 2PX 0.00076 -0.01201 0.02457 -0.00146 0.00916 163 2PY -0.00049 0.00001 -0.00757 -0.00366 -0.00455 164 2PZ -0.00063 -0.01549 0.01403 -0.00533 -0.00171 165 3S -0.00251 -0.00868 0.03776 -0.00003 0.02601 166 3PX -0.00043 -0.00850 0.01225 -0.00192 0.00782 167 3PY 0.00028 0.00156 -0.01626 -0.00301 -0.01028 168 3PZ -0.00024 -0.00918 0.00684 -0.00427 -0.00549 169 4XX 0.00010 -0.00042 -0.00075 -0.00008 -0.00040 170 4YY -0.00004 0.00018 0.00183 0.00015 -0.00016 171 4ZZ -0.00011 0.00126 -0.00155 0.00018 -0.00168 172 4XY 0.00000 0.00055 -0.00050 0.00025 -0.00059 173 4XZ -0.00013 0.00040 -0.00269 -0.00003 -0.00094 174 4YZ -0.00002 0.00061 -0.00133 0.00015 -0.00007 175 23 O 1S 0.00017 -0.00032 0.00064 -0.00007 0.00055 176 2S 0.00030 -0.00040 -0.00313 -0.00067 -0.00034 177 2PX -0.00062 -0.00051 -0.02006 -0.00058 -0.01189 178 2PY 0.00034 -0.00148 0.00167 0.00222 -0.00109 179 2PZ -0.00117 0.00069 -0.02971 -0.00332 -0.01574 180 3S -0.00277 0.00563 0.00737 0.00387 -0.00662 181 3PX -0.00096 0.00146 -0.01781 -0.00060 -0.01388 182 3PY -0.00088 0.00020 0.00990 0.00307 0.00115 183 3PZ -0.00122 0.00051 -0.03368 -0.00486 -0.01600 184 4XX 0.00038 -0.00036 0.00242 0.00028 0.00143 185 4YY 0.00014 -0.00032 0.00037 -0.00024 0.00065 186 4ZZ 0.00034 -0.00016 -0.00314 -0.00064 -0.00098 187 4XY -0.00004 0.00003 -0.00089 -0.00007 -0.00058 188 4XZ 0.00003 -0.00005 -0.00067 -0.00015 -0.00021 189 4YZ -0.00007 -0.00007 -0.00048 -0.00010 -0.00010 6 7 8 9 10 6 3S 0.23666 7 3PX 0.00653 0.14682 8 3PY -0.00804 0.02136 0.05806 9 3PZ 0.02201 0.04331 0.01312 0.05819 10 4XX -0.00857 0.00095 0.00047 0.00024 0.00073 11 4YY -0.00280 0.00122 -0.00303 0.00086 0.00012 12 4ZZ 0.00017 -0.00369 0.00273 -0.00117 0.00023 13 4XY -0.00508 -0.00039 0.00047 -0.00152 0.00013 14 4XZ -0.00603 -0.00244 -0.00263 -0.00329 0.00011 15 4YZ 0.00534 -0.00323 -0.00013 0.00261 0.00002 16 2 C 1S -0.00528 -0.00336 0.01369 0.00238 0.00227 17 2S 0.03319 0.00532 -0.04243 -0.01064 -0.00499 18 2PX 0.06256 0.10963 -0.01072 0.02031 -0.00125 19 2PY 0.12724 -0.00898 -0.09234 0.02058 -0.00696 20 2PZ -0.01565 0.03494 -0.00475 0.04579 0.00063 21 3S -0.00850 0.03447 -0.01714 0.00083 -0.00356 22 3PX 0.03448 0.07523 -0.00229 0.01982 -0.00081 23 3PY 0.01715 0.00230 -0.01732 0.01293 -0.00164 24 3PZ 0.00084 0.01982 -0.01293 0.01830 0.00021 25 4XX -0.00356 -0.00082 0.00164 0.00020 0.00030 26 4YY 0.01149 -0.00057 -0.00273 0.00085 -0.00045 27 4ZZ -0.00851 0.00037 0.00483 0.00041 0.00033 28 4XY -0.00173 0.00840 0.00185 0.00254 0.00007 29 4XZ 0.00212 0.00081 -0.00050 0.00078 0.00002 30 4YZ 0.00433 0.00212 -0.00016 0.00298 0.00010 31 3 C 1S -0.00220 -0.00079 -0.00504 0.00764 -0.00014 32 2S -0.01801 -0.00485 0.01555 -0.00396 0.00036 33 2PX 0.00517 -0.02906 -0.01320 -0.01656 -0.00090 34 2PY -0.08499 0.00004 0.04884 -0.00307 0.00028 35 2PZ 0.04252 0.00316 -0.01168 -0.04323 -0.00088 36 3S -0.00698 -0.00546 0.01195 0.00648 0.00071 37 3PX 0.02004 -0.02960 -0.02142 -0.02114 -0.00118 38 3PY -0.02322 -0.00540 0.00733 -0.00345 -0.00002 39 3PZ 0.02045 -0.01332 -0.00761 -0.02031 -0.00014 40 4XX -0.00182 0.00031 0.00178 0.00101 0.00010 41 4YY 0.00641 -0.00066 -0.00506 -0.00003 -0.00018 42 4ZZ -0.00234 0.00169 0.00134 -0.00003 0.00002 43 4XY -0.00039 0.00147 0.00022 0.00093 0.00005 44 4XZ 0.00340 0.00530 -0.00078 0.00191 -0.00005 45 4YZ 0.00410 0.00031 -0.00249 -0.00173 -0.00019 46 4 C 1S 0.01311 0.00380 -0.00348 -0.00236 -0.00035 47 2S -0.02268 -0.00985 0.00517 0.00299 0.00054 48 2PX 0.06530 0.02459 -0.01160 -0.01822 -0.00036 49 2PY -0.01718 0.01253 -0.00780 0.01601 -0.00008 50 2PZ -0.04683 -0.01384 0.02514 0.00413 0.00076 51 3S -0.06192 -0.01100 0.02380 0.01168 0.00171 52 3PX 0.03593 0.00872 -0.01072 -0.01061 -0.00035 53 3PY -0.01389 0.01969 0.00107 0.01567 0.00007 54 3PZ -0.02412 -0.00261 0.01506 0.00320 0.00046 55 4XX -0.00046 0.00163 0.00205 0.00065 0.00006 56 4YY 0.00085 -0.00143 -0.00180 0.00018 0.00000 57 4ZZ 0.00166 -0.00045 -0.00059 -0.00151 -0.00007 58 4XY -0.00174 -0.00133 0.00012 0.00093 -0.00001 59 4XZ 0.00292 0.00088 -0.00124 -0.00014 -0.00001 60 4YZ -0.00025 -0.00013 -0.00139 0.00026 0.00005 61 5 C 1S 0.00445 0.00641 0.00522 -0.00358 -0.00080 62 2S -0.01031 -0.01376 -0.00969 0.00673 0.00130 63 2PX -0.01306 -0.02221 0.01513 0.00044 -0.00055 64 2PY 0.01033 -0.00644 0.00586 -0.00698 0.00089 65 2PZ -0.02964 -0.01984 -0.03845 0.01134 0.00258 66 3S 0.01325 -0.04950 -0.02284 -0.00729 0.00150 67 3PX -0.00856 -0.01467 0.00355 -0.00516 -0.00067 68 3PY -0.00847 -0.01148 0.00722 -0.00017 0.00085 69 3PZ -0.00548 -0.00461 -0.01771 0.00544 0.00143 70 4XX -0.00076 -0.00586 -0.00178 -0.00163 -0.00001 71 4YY -0.00258 0.00027 -0.00013 0.00133 0.00005 72 4ZZ 0.00336 0.00567 0.00314 -0.00042 -0.00011 73 4XY -0.00144 -0.00151 0.00105 0.00007 -0.00001 74 4XZ -0.00060 0.00016 0.00100 0.00128 0.00005 75 4YZ -0.00064 0.00078 -0.00167 0.00106 0.00009 76 6 C 1S 0.00947 0.00716 -0.00664 0.00572 0.00197 77 2S 0.01598 -0.00750 0.01372 -0.03328 -0.00391 78 2PX -0.01394 0.12103 0.00595 0.06023 0.00460 79 2PY -0.09103 0.02349 0.00956 0.05156 0.00268 80 2PZ 0.06288 0.07217 0.08829 -0.01034 -0.00489 81 3S -0.02059 -0.01951 0.00712 -0.03123 -0.00338 82 3PX -0.00533 0.08766 0.01720 0.03953 0.00206 83 3PY -0.01665 0.01809 0.00191 0.01565 0.00127 84 3PZ 0.00408 0.04373 0.04173 0.00713 -0.00047 85 4XX -0.00163 -0.00328 -0.00219 0.00056 0.00031 86 4YY -0.00546 -0.00019 -0.00297 0.00071 -0.00004 87 4ZZ 0.00806 0.00416 0.00397 0.00238 -0.00013 88 4XY 0.00182 -0.00308 0.00027 -0.00168 -0.00014 89 4XZ -0.00125 0.00835 0.00080 0.00240 0.00008 90 4YZ -0.00542 -0.00080 -0.00012 0.00183 0.00041 91 7 H 1S 0.11163 -0.03753 0.03854 0.06087 -0.00203 92 2S 0.05136 -0.03642 0.02569 0.04161 0.00088 93 8 H 1S -0.06018 -0.00165 0.01990 0.00236 0.00081 94 2S -0.06560 0.00207 0.03592 0.00209 0.00146 95 9 H 1S 0.05321 -0.00062 -0.03275 0.00182 -0.00046 96 2S 0.05940 -0.00550 -0.04660 -0.00343 -0.00112 97 10 H 1S 0.02356 0.01370 0.00498 -0.00836 0.00027 98 2S 0.02297 0.02956 0.00938 0.00074 0.00023 99 11 H 1S -0.01503 -0.03448 -0.00227 -0.00079 0.00050 100 2S -0.01376 -0.02833 -0.00083 -0.00004 0.00001 101 12 H 1S -0.05395 0.00252 -0.00018 0.01405 -0.00034 102 2S -0.05132 0.00957 -0.00649 0.02119 0.00002 103 13 H 1S 0.02093 0.01981 0.02578 -0.00544 -0.00086 104 2S 0.02508 0.04659 0.03337 -0.00233 -0.00103 105 14 H 1S 0.01612 -0.00419 -0.01297 -0.00567 -0.00017 106 2S 0.02477 0.00013 -0.01711 -0.00733 -0.00038 107 15 C 1S 0.00095 -0.00300 -0.00022 -0.00183 -0.00009 108 2S 0.00127 0.01040 0.00173 0.00465 0.00005 109 2PX 0.00188 0.00523 0.00230 0.00312 0.00001 110 2PY 0.00091 -0.00693 -0.00236 -0.00256 -0.00017 111 2PZ -0.00741 0.00285 -0.00161 0.00213 0.00037 112 3S 0.00125 0.00937 0.00196 0.00541 0.00004 113 3PX 0.00035 -0.01784 -0.00140 -0.00728 0.00007 114 3PY 0.00330 -0.00999 -0.00366 -0.00533 -0.00030 115 3PZ 0.00190 -0.00053 -0.00216 -0.00404 0.00023 116 4XX 0.00161 -0.00123 -0.00034 -0.00156 0.00007 117 4YY -0.00058 0.00008 0.00009 0.00036 -0.00007 118 4ZZ -0.00114 0.00004 0.00003 0.00055 0.00000 119 4XY 0.00034 0.00088 -0.00002 0.00038 0.00005 120 4XZ 0.00144 -0.00114 -0.00035 -0.00147 0.00000 121 4YZ 0.00193 0.00131 -0.00034 -0.00071 0.00005 122 16 C 1S 0.00055 -0.00684 0.00000 -0.00510 -0.00014 123 2S 0.00015 0.01759 0.00211 0.00932 0.00020 124 2PX -0.01601 0.06941 0.02338 0.04611 0.00029 125 2PY -0.01388 -0.01267 -0.00347 -0.00076 0.00023 126 2PZ -0.01086 0.06698 0.02406 0.03744 0.00057 127 3S -0.01584 0.02582 0.00756 0.02020 0.00058 128 3PX -0.01134 0.06200 0.02275 0.03713 0.00019 129 3PY -0.00544 -0.02752 -0.00859 -0.01206 -0.00002 130 3PZ -0.00497 0.04224 0.01209 0.02569 0.00055 131 4XX -0.00046 0.00154 0.00065 0.00092 0.00000 132 4YY 0.00001 0.00039 -0.00041 0.00063 0.00001 133 4ZZ 0.00080 -0.00298 -0.00042 -0.00198 -0.00004 134 4XY 0.00111 0.00146 -0.00024 0.00013 -0.00005 135 4XZ -0.00195 -0.00054 0.00065 0.00062 0.00002 136 4YZ 0.00064 0.00051 -0.00063 0.00050 -0.00004 137 17 C 1S 0.00181 -0.00602 -0.00355 -0.00327 -0.00073 138 2S -0.00137 0.01485 0.00374 0.01038 0.00068 139 2PX 0.02214 0.02983 -0.00267 0.00667 -0.00075 140 2PY 0.01125 0.01357 0.00681 0.00129 0.00005 141 2PZ 0.00470 0.01379 -0.00870 0.01235 -0.00027 142 3S 0.00523 0.02070 0.00412 0.01027 0.00014 143 3PX 0.01597 0.02878 -0.00352 0.01177 0.00002 144 3PY -0.00057 0.00180 -0.00221 0.00331 0.00001 145 3PZ 0.00406 0.01374 -0.00166 0.00582 -0.00049 146 4XX -0.00201 -0.00155 -0.00031 0.00088 -0.00008 147 4YY -0.00025 0.00116 0.00011 0.00057 0.00000 148 4ZZ 0.00264 -0.00164 -0.00033 -0.00229 0.00003 149 4XY 0.00148 -0.00406 -0.00142 -0.00286 -0.00001 150 4XZ -0.00013 -0.00435 -0.00108 -0.00204 -0.00014 151 4YZ -0.00005 -0.00456 -0.00177 -0.00225 -0.00004 152 18 H 1S -0.00792 0.00601 0.00032 0.00599 0.00017 153 2S -0.01359 -0.00452 0.00105 0.00646 0.00001 154 19 H 1S 0.00977 -0.01278 -0.00787 -0.00834 -0.00030 155 2S 0.01501 -0.03174 -0.01640 -0.01834 -0.00041 156 20 H 1S 0.00797 0.01781 0.01075 0.00167 0.00048 157 2S 0.00758 0.02038 0.01380 0.00012 0.00043 158 21 H 1S 0.00699 -0.00700 -0.00194 -0.00765 0.00009 159 2S 0.01047 -0.02740 -0.00600 -0.02105 0.00027 160 22 O 1S 0.00144 -0.00170 0.00117 -0.00120 0.00003 161 2S -0.00728 0.00502 -0.00105 0.00429 0.00029 162 2PX 0.02297 0.00607 -0.00431 -0.01173 0.00189 163 2PY -0.00490 -0.01113 -0.00433 -0.00846 -0.00082 164 2PZ 0.05106 -0.00744 -0.01535 -0.03940 0.00109 165 3S -0.00297 0.01932 -0.00177 0.00850 0.00056 166 3PX 0.01867 -0.00006 -0.00418 -0.01154 0.00131 167 3PY -0.00434 -0.01578 -0.00375 -0.00898 -0.00067 168 3PZ 0.03327 -0.00943 -0.01008 -0.02902 0.00086 169 4XX 0.00091 -0.00020 -0.00041 -0.00044 -0.00003 170 4YY 0.00034 0.00150 0.00035 0.00067 0.00004 171 4ZZ -0.00145 -0.00106 0.00060 0.00020 -0.00004 172 4XY -0.00080 0.00012 0.00034 0.00044 -0.00009 173 4XZ 0.00037 -0.00183 -0.00029 -0.00077 -0.00007 174 4YZ -0.00217 -0.00051 0.00048 0.00129 -0.00002 175 23 O 1S -0.00149 0.00036 -0.00011 0.00205 0.00009 176 2S 0.00641 -0.00155 -0.00106 -0.00568 -0.00030 177 2PX 0.00855 -0.02170 -0.00218 -0.01804 0.00010 178 2PY 0.00835 0.00126 0.00103 -0.00503 -0.00007 179 2PZ -0.01133 -0.03542 0.00041 -0.01216 -0.00015 180 3S 0.00588 0.00152 0.00014 -0.00465 -0.00071 181 3PX 0.00559 -0.02050 -0.00227 -0.01530 0.00000 182 3PY 0.00722 0.00685 0.00142 -0.00110 -0.00011 183 3PZ -0.00619 -0.03489 -0.00288 -0.01450 -0.00016 184 4XX -0.00044 0.00213 0.00082 0.00124 0.00003 185 4YY 0.00061 0.00047 -0.00010 0.00001 0.00001 186 4ZZ -0.00002 -0.00210 -0.00084 -0.00107 -0.00001 187 4XY 0.00006 -0.00107 -0.00008 -0.00071 0.00001 188 4XZ -0.00034 -0.00041 0.00016 -0.00001 0.00000 189 4YZ -0.00041 -0.00051 0.00017 0.00003 -0.00001 11 12 13 14 15 11 4YY 0.00115 12 4ZZ -0.00055 0.00110 13 4XY 0.00010 -0.00021 0.00077 14 4XZ 0.00029 -0.00017 0.00002 0.00070 15 4YZ -0.00007 0.00015 -0.00032 -0.00039 0.00134 16 2 C 1S -0.00698 0.00297 -0.00004 -0.00043 0.00025 17 2S 0.01226 -0.00672 0.00009 0.00120 0.00026 18 2PX -0.00003 -0.00035 -0.01330 0.00055 0.00001 19 2PY 0.00598 -0.01109 0.00061 0.00205 0.00122 20 2PZ -0.00110 -0.00035 0.00048 0.00043 -0.01310 21 3S 0.01149 -0.00851 0.00172 0.00212 -0.00433 22 3PX -0.00057 0.00037 -0.00840 0.00081 -0.00212 23 3PY 0.00273 -0.00482 0.00184 0.00050 -0.00016 24 3PZ 0.00085 0.00041 -0.00254 0.00078 -0.00298 25 4XX -0.00045 0.00033 -0.00007 0.00002 -0.00010 26 4YY -0.00015 -0.00011 -0.00013 -0.00013 -0.00006 27 4ZZ -0.00011 0.00033 0.00030 -0.00007 0.00003 28 4XY 0.00013 -0.00030 0.00034 -0.00017 -0.00044 29 4XZ -0.00013 -0.00007 0.00017 0.00000 0.00026 30 4YZ 0.00006 -0.00003 -0.00044 -0.00026 0.00091 31 3 C 1S -0.00100 -0.00001 0.00018 0.00027 -0.00211 32 2S 0.00208 -0.00008 -0.00030 -0.00062 0.00444 33 2PX -0.00238 0.00204 -0.00905 0.00203 -0.00466 34 2PY 0.00428 -0.00059 0.00090 -0.00086 0.00633 35 2PZ 0.00262 0.00258 -0.00719 -0.00005 0.00605 36 3S 0.00177 0.00061 -0.00034 -0.00094 0.00699 37 3PX -0.00133 0.00192 -0.00702 0.00233 -0.00236 38 3PY 0.00120 0.00061 0.00063 -0.00008 0.00322 39 3PZ -0.00025 0.00243 -0.00475 -0.00025 0.00245 40 4XX -0.00014 0.00001 0.00025 -0.00002 -0.00016 41 4YY -0.00003 -0.00025 0.00002 0.00012 -0.00015 42 4ZZ 0.00017 0.00009 -0.00023 0.00001 -0.00012 43 4XY -0.00007 -0.00001 -0.00017 -0.00005 -0.00015 44 4XZ -0.00008 0.00001 -0.00047 0.00007 -0.00009 45 4YZ 0.00038 -0.00028 -0.00009 0.00005 0.00029 46 4 C 1S -0.00016 0.00006 -0.00019 0.00011 0.00014 47 2S 0.00029 -0.00012 0.00042 -0.00015 -0.00067 48 2PX 0.00029 -0.00036 0.00099 -0.00019 0.00117 49 2PY 0.00184 -0.00130 -0.00100 0.00036 0.00007 50 2PZ -0.00088 0.00025 0.00074 -0.00048 -0.00095 51 3S 0.00200 -0.00190 0.00316 -0.00126 -0.00103 52 3PX 0.00052 -0.00053 0.00054 -0.00016 0.00135 53 3PY 0.00223 -0.00173 -0.00070 0.00043 0.00022 54 3PZ -0.00037 -0.00022 0.00025 -0.00036 -0.00098 55 4XX 0.00001 -0.00005 0.00043 -0.00007 0.00011 56 4YY -0.00009 0.00003 -0.00006 0.00001 -0.00010 57 4ZZ 0.00003 0.00008 -0.00040 0.00004 0.00011 58 4XY 0.00007 -0.00016 -0.00004 0.00014 -0.00020 59 4XZ -0.00004 0.00002 0.00000 0.00002 -0.00009 60 4YZ -0.00002 0.00011 0.00006 -0.00013 0.00019 61 5 C 1S 0.00084 -0.00123 -0.00009 0.00097 -0.00088 62 2S -0.00166 0.00202 0.00010 -0.00212 0.00188 63 2PX 0.00297 -0.00498 -0.00083 0.00442 -0.00293 64 2PY -0.00122 0.00142 0.00141 -0.00173 0.00217 65 2PZ -0.00318 0.00489 0.00066 -0.00494 0.00269 66 3S -0.00463 0.00425 -0.00151 -0.00276 0.00347 67 3PX 0.00173 -0.00267 0.00010 0.00257 -0.00249 68 3PY 0.00016 0.00012 0.00119 -0.00113 0.00223 69 3PZ -0.00177 0.00200 -0.00006 -0.00265 0.00177 70 4XX -0.00013 0.00034 -0.00024 0.00028 0.00002 71 4YY 0.00035 -0.00027 0.00006 0.00006 -0.00004 72 4ZZ -0.00012 -0.00016 0.00026 -0.00023 -0.00020 73 4XY -0.00008 -0.00007 -0.00006 0.00010 -0.00004 74 4XZ 0.00025 -0.00033 -0.00008 0.00020 0.00006 75 4YZ 0.00006 0.00005 0.00005 -0.00018 0.00002 76 6 C 1S 0.00121 -0.00362 -0.00128 0.00125 0.00482 77 2S -0.00333 0.00683 0.00250 -0.00243 -0.00896 78 2PX 0.00045 -0.00425 0.00552 -0.00985 0.00406 79 2PY 0.01327 -0.00905 0.00056 0.00317 -0.00230 80 2PZ -0.00352 -0.00331 0.00434 -0.00244 -0.00890 81 3S -0.00244 0.00650 0.00289 0.00010 -0.01073 82 3PX 0.00142 -0.00442 0.00489 -0.00561 0.00132 83 3PY 0.00390 -0.00290 -0.00013 -0.00002 -0.00060 84 3PZ -0.00120 -0.00262 0.00337 -0.00236 -0.00332 85 4XX -0.00012 0.00007 -0.00022 0.00014 0.00052 86 4YY 0.00096 -0.00069 0.00013 0.00045 -0.00038 87 4ZZ -0.00047 0.00016 -0.00017 -0.00046 0.00038 88 4XY -0.00005 0.00003 0.00001 0.00021 0.00005 89 4XZ 0.00026 -0.00040 -0.00009 0.00017 -0.00030 90 4YZ -0.00008 0.00031 -0.00014 -0.00007 0.00039 91 7 H 1S -0.00398 0.00567 -0.00596 -0.00815 0.01197 92 2S -0.00348 0.00600 -0.00552 -0.00608 0.01152 93 8 H 1S 0.00187 0.00087 0.00413 0.00003 -0.00776 94 2S -0.00152 0.00200 0.00450 -0.00047 -0.00806 95 9 H 1S -0.00128 -0.00063 -0.00001 0.00045 -0.00187 96 2S -0.00111 -0.00081 -0.00060 0.00118 -0.00241 97 10 H 1S -0.00023 0.00005 0.00205 -0.00071 0.00073 98 2S -0.00044 0.00039 0.00214 -0.00074 0.00096 99 11 H 1S 0.00001 -0.00025 -0.00095 0.00152 -0.00018 100 2S 0.00008 0.00050 -0.00209 0.00261 -0.00057 101 12 H 1S 0.00812 -0.00390 0.00110 0.00251 -0.00540 102 2S 0.00887 -0.00647 0.00127 0.00294 -0.00315 103 13 H 1S 0.00025 -0.00164 0.00075 0.00061 -0.00052 104 2S 0.00042 -0.00286 0.00152 0.00015 -0.00176 105 14 H 1S 0.00009 0.00061 -0.00118 0.00007 0.00062 106 2S -0.00011 0.00099 -0.00307 0.00015 0.00105 107 15 C 1S 0.00001 -0.00012 0.00007 -0.00017 0.00003 108 2S -0.00008 0.00036 -0.00038 0.00037 -0.00012 109 2PX 0.00020 0.00074 -0.00013 0.00031 0.00002 110 2PY 0.00003 0.00072 -0.00085 0.00048 -0.00029 111 2PZ 0.00024 -0.00003 -0.00004 -0.00002 -0.00005 112 3S -0.00007 0.00060 -0.00040 0.00059 -0.00008 113 3PX -0.00005 0.00013 0.00075 -0.00012 0.00037 114 3PY -0.00019 0.00076 -0.00114 0.00051 -0.00010 115 3PZ -0.00008 -0.00071 0.00007 -0.00021 -0.00012 116 4XX -0.00006 -0.00019 0.00006 -0.00005 -0.00002 117 4YY 0.00001 0.00006 -0.00001 0.00003 0.00001 118 4ZZ 0.00006 0.00007 0.00001 0.00000 0.00002 119 4XY 0.00001 -0.00007 0.00009 -0.00002 0.00002 120 4XZ -0.00009 -0.00016 0.00003 -0.00003 -0.00001 121 4YZ -0.00002 -0.00013 0.00014 -0.00003 0.00003 122 16 C 1S -0.00010 0.00004 0.00000 -0.00007 -0.00005 123 2S 0.00011 -0.00016 -0.00028 0.00010 -0.00032 124 2PX -0.00035 0.00074 -0.00042 0.00113 0.00001 125 2PY 0.00051 -0.00118 0.00071 -0.00026 0.00007 126 2PZ -0.00016 0.00058 0.00046 0.00087 0.00003 127 3S 0.00130 -0.00033 -0.00078 0.00070 0.00103 128 3PX -0.00030 0.00036 -0.00031 0.00039 -0.00091 129 3PY 0.00056 -0.00039 -0.00069 0.00028 0.00071 130 3PZ 0.00012 0.00040 -0.00021 0.00058 0.00087 131 4XX 0.00004 0.00008 0.00016 -0.00003 0.00005 132 4YY 0.00000 0.00000 -0.00008 0.00003 -0.00004 133 4ZZ -0.00003 -0.00006 0.00002 -0.00005 0.00001 134 4XY -0.00008 0.00023 -0.00031 0.00019 -0.00002 135 4XZ 0.00006 -0.00007 0.00031 -0.00005 0.00011 136 4YZ -0.00008 0.00020 -0.00030 0.00021 -0.00004 137 17 C 1S -0.00019 -0.00079 0.00064 -0.00042 0.00008 138 2S -0.00014 0.00054 -0.00110 0.00088 -0.00014 139 2PX -0.00203 0.00379 -0.00483 0.00371 -0.00084 140 2PY -0.00055 0.00138 -0.00092 0.00057 -0.00005 141 2PZ -0.00171 0.00331 -0.00453 0.00410 -0.00075 142 3S -0.00167 0.00223 -0.00139 0.00138 -0.00157 143 3PX -0.00135 0.00275 -0.00429 0.00246 0.00007 144 3PY 0.00028 0.00112 -0.00220 0.00125 0.00037 145 3PZ -0.00116 0.00202 -0.00254 0.00261 -0.00142 146 4XX 0.00002 0.00034 -0.00016 0.00009 0.00004 147 4YY 0.00008 -0.00010 0.00001 -0.00003 -0.00002 148 4ZZ -0.00005 -0.00020 0.00016 -0.00007 0.00003 149 4XY 0.00003 -0.00001 -0.00002 0.00001 -0.00002 150 4XZ -0.00004 0.00024 -0.00009 0.00012 0.00001 151 4YZ -0.00001 -0.00005 -0.00005 0.00003 -0.00003 152 18 H 1S 0.00029 0.00050 -0.00017 0.00018 0.00001 153 2S 0.00042 0.00117 0.00023 0.00015 0.00039 154 19 H 1S -0.00033 0.00053 -0.00141 0.00031 -0.00024 155 2S -0.00052 0.00087 -0.00233 0.00077 0.00015 156 20 H 1S 0.00024 -0.00076 0.00114 -0.00097 0.00011 157 2S 0.00047 -0.00211 0.00285 -0.00166 -0.00013 158 21 H 1S -0.00041 -0.00097 0.00025 -0.00031 -0.00007 159 2S -0.00060 -0.00197 0.00113 -0.00088 0.00011 160 22 O 1S 0.00028 0.00067 -0.00020 0.00018 -0.00005 161 2S -0.00039 -0.00127 0.00052 -0.00032 -0.00006 162 2PX -0.00082 -0.00346 0.00192 -0.00084 0.00022 163 2PY -0.00040 -0.00045 -0.00018 -0.00034 -0.00009 164 2PZ -0.00148 -0.00451 0.00238 -0.00090 -0.00001 165 3S -0.00028 -0.00241 0.00047 -0.00121 0.00080 166 3PX -0.00044 -0.00271 0.00152 -0.00093 0.00048 167 3PY -0.00032 -0.00014 0.00013 -0.00014 -0.00010 168 3PZ -0.00085 -0.00364 0.00237 -0.00098 0.00000 169 4XX -0.00010 0.00012 -0.00017 0.00017 -0.00007 170 4YY 0.00003 0.00001 0.00003 0.00002 -0.00007 171 4ZZ 0.00006 0.00005 0.00013 -0.00009 0.00001 172 4XY 0.00003 0.00014 -0.00008 0.00003 -0.00004 173 4XZ -0.00002 0.00007 -0.00003 0.00004 0.00001 174 4YZ 0.00009 0.00013 -0.00005 -0.00001 0.00001 175 23 O 1S 0.00005 -0.00009 0.00039 0.00001 0.00016 176 2S -0.00012 0.00025 -0.00091 0.00006 -0.00020 177 2PX -0.00069 -0.00045 -0.00128 -0.00034 -0.00087 178 2PY -0.00036 0.00042 -0.00035 0.00013 -0.00017 179 2PZ -0.00070 -0.00152 -0.00076 -0.00058 -0.00064 180 3S -0.00058 0.00027 -0.00184 0.00001 -0.00139 181 3PX -0.00055 -0.00055 -0.00063 -0.00044 -0.00081 182 3PY -0.00039 0.00036 -0.00066 0.00009 -0.00040 183 3PZ -0.00043 -0.00104 -0.00052 -0.00047 -0.00035 184 4XX 0.00000 -0.00003 0.00005 0.00001 0.00004 185 4YY 0.00000 0.00003 -0.00008 0.00003 0.00002 186 4ZZ 0.00005 0.00005 0.00003 0.00001 0.00007 187 4XY -0.00002 -0.00004 -0.00002 -0.00001 -0.00004 188 4XZ 0.00001 -0.00003 0.00012 0.00000 0.00004 189 4YZ -0.00004 -0.00001 -0.00008 0.00002 -0.00002 16 17 18 19 20 16 2 C 1S 2.05282 17 2S -0.06255 0.32755 18 2PX -0.00140 0.00251 0.35515 19 2PY 0.00096 0.00036 -0.00139 0.41443 20 2PZ -0.00131 -0.00543 -0.03125 0.00023 0.40211 21 3S -0.15830 0.24228 0.00291 0.01317 0.04226 22 3PX 0.00113 -0.00315 0.21933 -0.01072 0.03527 23 3PY 0.00251 -0.01345 -0.02696 0.13648 -0.00083 24 3PZ -0.00982 0.03047 0.04209 -0.01216 0.12272 25 4XX -0.01240 -0.01304 0.00071 -0.00285 0.00347 26 4YY -0.01693 -0.00310 0.00128 0.01322 0.00403 27 4ZZ -0.01781 -0.00166 -0.00663 -0.01342 -0.00166 28 4XY -0.00134 0.00254 -0.00125 -0.00159 0.00728 29 4XZ 0.00350 -0.00743 -0.00287 0.00739 -0.00687 30 4YZ 0.00175 -0.00281 0.00873 0.00073 -0.01435 31 3 C 1S 0.01820 -0.03656 -0.01017 0.03659 0.07344 32 2S -0.03388 0.06338 0.01983 -0.07635 -0.14774 33 2PX 0.01248 -0.02889 0.18249 0.00838 0.12424 34 2PY -0.03914 0.07809 -0.00825 -0.05065 -0.15361 35 2PZ -0.06920 0.14402 0.15745 -0.15687 -0.18245 36 3S -0.01204 0.03990 0.00234 -0.05278 -0.16228 37 3PX -0.00123 0.00105 0.13404 -0.00030 0.05751 38 3PY -0.01122 0.02913 -0.01793 -0.00610 -0.06277 39 3PZ -0.01450 0.03845 0.08770 -0.07190 -0.04941 40 4XX 0.00274 -0.00570 -0.00647 0.00276 0.00709 41 4YY 0.00162 -0.00337 -0.00018 0.01232 0.00174 42 4ZZ -0.00434 0.00759 0.00511 -0.00900 0.00395 43 4XY 0.00115 -0.00233 0.00459 -0.00024 0.00387 44 4XZ 0.00133 -0.00236 0.01199 0.00174 0.00221 45 4YZ -0.00435 0.00871 0.00393 0.00305 -0.00980 46 4 C 1S -0.00306 0.00583 0.00800 -0.00176 -0.01006 47 2S 0.00645 -0.01548 -0.01868 0.00610 0.02653 48 2PX -0.00664 0.01796 -0.01458 -0.00155 -0.04034 49 2PY -0.00145 0.00334 0.00706 0.00385 -0.00505 50 2PZ 0.01299 -0.03365 -0.02311 0.01219 0.03950 51 3S 0.00807 -0.01543 -0.07166 -0.00866 0.03254 52 3PX -0.00507 0.01254 -0.00725 0.01113 -0.03981 53 3PY -0.00350 0.00783 0.01741 0.00438 -0.01674 54 3PZ 0.00772 -0.01717 -0.00501 0.00144 0.02931 55 4XX 0.00040 -0.00111 -0.00869 0.00080 -0.00240 56 4YY 0.00066 -0.00161 -0.00031 0.00172 0.00373 57 4ZZ -0.00193 0.00383 0.00968 -0.00408 -0.00456 58 4XY 0.00036 -0.00095 0.00075 0.00158 0.00273 59 4XZ 0.00028 -0.00057 -0.00042 0.00098 0.00335 60 4YZ -0.00043 0.00131 -0.00133 -0.00070 -0.00275 61 5 C 1S -0.00268 0.00519 0.00449 0.00369 -0.00385 62 2S 0.00477 -0.00902 -0.01318 -0.00692 0.00530 63 2PX -0.00575 0.00901 0.01475 0.01711 -0.00024 64 2PY -0.00392 0.00924 -0.01090 -0.01171 -0.02808 65 2PZ 0.00544 -0.01011 -0.01766 -0.01848 -0.00080 66 3S 0.01276 -0.02471 -0.01193 -0.02743 0.02149 67 3PX -0.00401 0.00652 0.00231 0.02113 0.00156 68 3PY -0.00322 0.00783 -0.02236 -0.00754 -0.02813 69 3PZ 0.00299 -0.00542 0.00005 -0.01411 0.00023 70 4XX -0.00003 0.00016 0.00104 -0.00096 0.00004 71 4YY -0.00013 0.00028 -0.00171 0.00189 0.00034 72 4ZZ -0.00007 -0.00015 0.00005 -0.00125 -0.00056 73 4XY 0.00012 -0.00054 0.00063 -0.00033 0.00079 74 4XZ -0.00034 0.00061 0.00073 0.00126 0.00052 75 4YZ -0.00016 0.00069 0.00022 -0.00093 -0.00099 76 6 C 1S -0.00341 0.00805 0.00518 0.01241 -0.00307 77 2S 0.00799 -0.01931 -0.01249 -0.03302 0.00919 78 2PX -0.00013 -0.00050 -0.02109 -0.00144 -0.00883 79 2PY -0.01143 0.02691 0.00683 0.03368 -0.00518 80 2PZ 0.00945 -0.03038 -0.01521 -0.03576 0.01473 81 3S 0.00707 -0.01923 -0.03008 -0.02492 0.04786 82 3PX -0.00155 0.00071 -0.03301 0.01268 -0.01350 83 3PY -0.00344 0.00954 0.01633 -0.00508 -0.00176 84 3PZ 0.00614 -0.01691 -0.02827 -0.02794 0.01867 85 4XX 0.00018 -0.00032 0.00004 -0.00146 0.00054 86 4YY -0.00185 0.00428 -0.00018 0.00989 -0.00142 87 4ZZ 0.00103 -0.00218 0.00230 -0.00349 0.00132 88 4XY -0.00017 0.00048 -0.00264 0.00132 -0.00153 89 4XZ -0.00043 0.00068 0.00707 0.00076 0.00333 90 4YZ 0.00123 -0.00226 -0.00037 -0.00717 0.00061 91 7 H 1S 0.01228 -0.02561 0.00303 -0.04306 -0.02281 92 2S 0.01413 -0.02480 0.01689 -0.08409 -0.04848 93 8 H 1S -0.06047 0.11437 -0.10769 -0.13135 0.20427 94 2S -0.01307 0.02613 -0.10363 -0.11577 0.18743 95 9 H 1S 0.01202 -0.02505 0.00095 0.03529 0.02659 96 2S 0.01331 -0.02557 0.00975 0.07177 0.04540 97 10 H 1S 0.00146 -0.00211 -0.03904 0.00246 -0.01316 98 2S 0.00149 -0.00232 -0.03686 -0.00134 -0.01425 99 11 H 1S -0.00129 0.00194 0.00672 -0.00025 -0.00058 100 2S -0.00202 0.00358 0.02594 -0.00482 0.00549 101 12 H 1S -0.00834 0.01853 0.00154 0.03521 -0.00164 102 2S -0.01169 0.02553 -0.00348 0.06911 -0.01169 103 13 H 1S -0.00055 0.00025 -0.00219 0.00239 -0.00167 104 2S -0.00112 0.00004 0.00426 0.00404 0.00328 105 14 H 1S -0.00765 0.01861 0.02816 -0.01506 -0.01740 106 2S -0.01117 0.02682 0.07207 -0.02254 -0.02834 107 15 C 1S -0.00021 0.00037 -0.00255 0.00074 -0.00130 108 2S 0.00045 -0.00093 0.01070 -0.00231 0.00345 109 2PX 0.00019 0.00090 0.00183 -0.00183 -0.00043 110 2PY -0.00002 -0.00104 0.01262 -0.00063 0.00513 111 2PZ 0.00044 0.00038 0.00406 0.00065 -0.00103 112 3S 0.00163 -0.00175 0.00663 -0.00142 0.00527 113 3PX 0.00074 -0.00010 -0.02492 0.00074 -0.00664 114 3PY 0.00013 -0.00005 0.01588 -0.00147 0.00357 115 3PZ 0.00020 -0.00051 0.00433 0.00234 -0.00296 116 4XX -0.00009 -0.00044 -0.00044 0.00025 -0.00041 117 4YY 0.00010 0.00015 -0.00024 0.00000 -0.00017 118 4ZZ -0.00004 0.00045 -0.00040 0.00004 -0.00036 119 4XY 0.00002 0.00011 -0.00120 0.00009 -0.00047 120 4XZ -0.00017 -0.00039 -0.00042 0.00028 -0.00030 121 4YZ 0.00001 0.00058 -0.00206 -0.00005 -0.00072 122 16 C 1S -0.00147 0.00122 -0.00411 0.00076 -0.00342 123 2S 0.00106 -0.00455 0.01445 -0.00061 0.01439 124 2PX 0.00434 -0.01454 0.01846 -0.00451 0.02131 125 2PY -0.00049 0.00143 -0.00663 0.00325 -0.00218 126 2PZ 0.00469 -0.01528 0.00157 -0.00047 0.01565 127 3S 0.00628 0.00377 0.02069 -0.00929 -0.00712 128 3PX 0.00386 -0.01646 0.02050 -0.00477 0.03438 129 3PY -0.00121 0.01053 0.00788 -0.00272 -0.01736 130 3PZ 0.00700 -0.00537 0.00982 -0.00210 -0.00169 131 4XX -0.00017 0.00025 -0.00359 0.00040 -0.00053 132 4YY -0.00029 -0.00008 0.00185 0.00028 0.00138 133 4ZZ -0.00095 0.00042 -0.00117 0.00018 -0.00156 134 4XY 0.00007 0.00026 0.00515 -0.00108 0.00182 135 4XZ -0.00034 0.00041 -0.00639 0.00051 -0.00302 136 4YZ -0.00007 0.00025 0.00503 -0.00085 0.00227 137 17 C 1S -0.00081 0.00203 -0.00961 0.00215 -0.00592 138 2S 0.00108 -0.00181 0.02494 -0.00412 0.01178 139 2PX 0.00283 -0.00628 0.07962 -0.01585 0.04182 140 2PY -0.00030 0.00018 0.00869 -0.00475 0.00047 141 2PZ 0.00256 -0.00486 0.07391 -0.01328 0.03684 142 3S 0.00322 -0.01718 0.02582 -0.00652 0.04043 143 3PX 0.00175 -0.00019 0.07629 -0.02019 0.03053 144 3PY -0.00071 0.00701 0.03392 -0.00773 0.00101 145 3PZ 0.00133 -0.00757 0.04357 -0.00501 0.03447 146 4XX -0.00011 0.00030 0.00113 -0.00025 0.00034 147 4YY -0.00013 0.00012 0.00060 0.00051 0.00067 148 4ZZ -0.00033 0.00043 -0.00323 0.00056 -0.00212 149 4XY -0.00019 0.00064 -0.00062 0.00022 -0.00096 150 4XZ -0.00001 0.00032 -0.00079 -0.00004 -0.00078 151 4YZ -0.00005 0.00062 0.00010 0.00000 -0.00077 152 18 H 1S 0.00050 0.00107 0.00436 -0.00073 0.00111 153 2S 0.00031 0.00288 -0.01399 -0.00266 -0.00045 154 19 H 1S -0.00109 0.00302 0.02316 -0.00384 0.00499 155 2S -0.00149 0.00769 0.03343 -0.00293 -0.00291 156 20 H 1S -0.00026 -0.00090 -0.01477 0.00167 -0.00642 157 2S -0.00046 -0.00318 -0.04093 0.01069 -0.01043 158 21 H 1S -0.00043 -0.00223 -0.00288 0.00129 -0.00121 159 2S -0.00064 -0.00291 -0.02267 0.00476 -0.01121 160 22 O 1S 0.00017 -0.00032 0.00064 0.00007 0.00055 161 2S 0.00030 -0.00040 -0.00313 0.00067 -0.00034 162 2PX -0.00062 -0.00050 -0.02006 0.00058 -0.01189 163 2PY -0.00034 0.00148 -0.00167 0.00222 0.00109 164 2PZ -0.00118 0.00070 -0.02970 0.00331 -0.01573 165 3S -0.00277 0.00563 0.00737 -0.00387 -0.00662 166 3PX -0.00096 0.00146 -0.01781 0.00060 -0.01388 167 3PY 0.00088 -0.00020 -0.00990 0.00307 -0.00115 168 3PZ -0.00123 0.00051 -0.03368 0.00485 -0.01599 169 4XX 0.00038 -0.00036 0.00242 -0.00028 0.00143 170 4YY 0.00014 -0.00032 0.00037 0.00024 0.00065 171 4ZZ 0.00034 -0.00016 -0.00314 0.00064 -0.00098 172 4XY 0.00004 -0.00003 0.00089 -0.00007 0.00058 173 4XZ 0.00003 -0.00005 -0.00067 0.00015 -0.00021 174 4YZ 0.00007 0.00007 0.00048 -0.00010 0.00010 175 23 O 1S -0.00016 0.00196 -0.00628 -0.00032 -0.00258 176 2S 0.00099 -0.00335 0.01491 0.00050 0.00319 177 2PX 0.00076 -0.01201 0.02456 0.00146 0.00916 178 2PY 0.00049 -0.00001 0.00757 -0.00365 0.00455 179 2PZ -0.00063 -0.01549 0.01403 0.00533 -0.00171 180 3S -0.00251 -0.00868 0.03776 0.00003 0.02601 181 3PX -0.00044 -0.00850 0.01225 0.00192 0.00782 182 3PY -0.00028 -0.00156 0.01626 -0.00301 0.01028 183 3PZ -0.00024 -0.00918 0.00683 0.00427 -0.00549 184 4XX 0.00010 -0.00042 -0.00076 0.00008 -0.00040 185 4YY -0.00004 0.00018 0.00183 -0.00015 -0.00016 186 4ZZ -0.00011 0.00126 -0.00155 -0.00018 -0.00168 187 4XY 0.00000 -0.00055 0.00050 0.00025 0.00059 188 4XZ -0.00013 0.00040 -0.00269 0.00003 -0.00094 189 4YZ 0.00002 -0.00061 0.00133 0.00015 0.00007 21 22 23 24 25 21 3S 0.23665 22 3PX 0.00652 0.14682 23 3PY 0.00804 -0.02134 0.05806 24 3PZ 0.02201 0.04331 -0.01311 0.05819 25 4XX -0.00857 0.00095 -0.00047 0.00024 0.00073 26 4YY -0.00280 0.00121 0.00303 0.00086 0.00012 27 4ZZ 0.00017 -0.00369 -0.00273 -0.00118 0.00023 28 4XY 0.00508 0.00039 0.00047 0.00152 -0.00013 29 4XZ -0.00603 -0.00244 0.00263 -0.00329 0.00011 30 4YZ -0.00535 0.00323 -0.00013 -0.00261 -0.00002 31 3 C 1S 0.00947 0.00716 0.00664 0.00572 0.00197 32 2S 0.01598 -0.00750 -0.01372 -0.03328 -0.00391 33 2PX -0.01396 0.12104 -0.00594 0.06024 0.00460 34 2PY 0.09103 -0.02348 0.00957 -0.05154 -0.00268 35 2PZ 0.06288 0.07217 -0.08827 -0.01035 -0.00488 36 3S -0.02057 -0.01948 -0.00712 -0.03123 -0.00338 37 3PX -0.00534 0.08766 -0.01719 0.03953 0.00206 38 3PY 0.01666 -0.01807 0.00191 -0.01564 -0.00127 39 3PZ 0.00407 0.04372 -0.04173 0.00713 -0.00047 40 4XX -0.00163 -0.00328 0.00219 0.00056 0.00031 41 4YY -0.00546 -0.00019 0.00297 0.00071 -0.00004 42 4ZZ 0.00806 0.00416 -0.00397 0.00238 -0.00013 43 4XY -0.00182 0.00308 0.00027 0.00168 0.00014 44 4XZ -0.00125 0.00835 -0.00080 0.00240 0.00008 45 4YZ 0.00542 0.00080 -0.00012 -0.00183 -0.00041 46 4 C 1S 0.00444 0.00641 -0.00522 -0.00358 -0.00080 47 2S -0.01030 -0.01376 0.00969 0.00673 0.00130 48 2PX -0.01306 -0.02221 -0.01513 0.00045 -0.00055 49 2PY -0.01032 0.00644 0.00586 0.00697 -0.00089 50 2PZ -0.02962 -0.01983 0.03845 0.01133 0.00258 51 3S 0.01325 -0.04951 0.02283 -0.00728 0.00150 52 3PX -0.00855 -0.01467 -0.00355 -0.00516 -0.00067 53 3PY 0.00847 0.01147 0.00722 0.00016 -0.00085 54 3PZ -0.00547 -0.00461 0.01771 0.00544 0.00143 55 4XX -0.00076 -0.00586 0.00178 -0.00163 -0.00001 56 4YY -0.00258 0.00026 0.00013 0.00133 0.00005 57 4ZZ 0.00336 0.00567 -0.00314 -0.00042 -0.00011 58 4XY 0.00144 0.00150 0.00105 -0.00007 0.00001 59 4XZ -0.00060 0.00016 -0.00100 0.00128 0.00005 60 4YZ 0.00064 -0.00078 -0.00167 -0.00106 -0.00009 61 5 C 1S 0.01311 0.00381 0.00348 -0.00236 -0.00035 62 2S -0.02268 -0.00986 -0.00517 0.00298 0.00054 63 2PX 0.06531 0.02460 0.01162 -0.01822 -0.00036 64 2PY 0.01718 -0.01251 -0.00780 -0.01600 0.00008 65 2PZ -0.04681 -0.01384 -0.02513 0.00412 0.00076 66 3S -0.06190 -0.01100 -0.02380 0.01167 0.00171 67 3PX 0.03593 0.00871 0.01073 -0.01062 -0.00035 68 3PY 0.01390 -0.01969 0.00106 -0.01567 -0.00006 69 3PZ -0.02410 -0.00260 -0.01505 0.00319 0.00046 70 4XX -0.00046 0.00163 -0.00205 0.00065 0.00006 71 4YY 0.00085 -0.00143 0.00180 0.00018 0.00000 72 4ZZ 0.00166 -0.00045 0.00058 -0.00151 -0.00007 73 4XY 0.00174 0.00133 0.00012 -0.00093 0.00001 74 4XZ 0.00292 0.00088 0.00124 -0.00014 -0.00001 75 4YZ 0.00025 0.00013 -0.00139 -0.00026 -0.00005 76 6 C 1S -0.00219 -0.00079 0.00504 0.00764 -0.00014 77 2S -0.01800 -0.00485 -0.01555 -0.00396 0.00036 78 2PX 0.00514 -0.02906 0.01318 -0.01654 -0.00090 79 2PY 0.08499 -0.00006 0.04883 0.00308 -0.00028 80 2PZ 0.04252 0.00316 0.01168 -0.04323 -0.00089 81 3S -0.00699 -0.00548 -0.01195 0.00647 0.00071 82 3PX 0.02002 -0.02960 0.02141 -0.02112 -0.00118 83 3PY 0.02323 0.00540 0.00733 0.00345 0.00002 84 3PZ 0.02045 -0.01332 0.00760 -0.02031 -0.00014 85 4XX -0.00182 0.00031 -0.00178 0.00101 0.00010 86 4YY 0.00642 -0.00066 0.00506 -0.00003 -0.00018 87 4ZZ -0.00234 0.00170 -0.00134 -0.00003 0.00002 88 4XY 0.00039 -0.00147 0.00021 -0.00093 -0.00005 89 4XZ 0.00340 0.00530 0.00078 0.00191 -0.00005 90 4YZ -0.00410 -0.00031 -0.00249 0.00173 0.00020 91 7 H 1S -0.06018 -0.00164 -0.01990 0.00236 0.00081 92 2S -0.06560 0.00208 -0.03591 0.00209 0.00147 93 8 H 1S 0.11162 -0.03752 -0.03856 0.06087 -0.00203 94 2S 0.05136 -0.03641 -0.02570 0.04161 0.00088 95 9 H 1S -0.05395 0.00252 0.00018 0.01405 -0.00033 96 2S -0.05132 0.00956 0.00649 0.02118 0.00003 97 10 H 1S -0.01502 -0.03447 0.00226 -0.00080 0.00050 98 2S -0.01376 -0.02833 0.00081 -0.00005 0.00001 99 11 H 1S 0.02356 0.01370 -0.00497 -0.00836 0.00027 100 2S 0.02297 0.02957 -0.00938 0.00074 0.00023 101 12 H 1S 0.05322 -0.00062 0.03275 0.00182 -0.00046 102 2S 0.05940 -0.00551 0.04659 -0.00343 -0.00112 103 13 H 1S 0.01612 -0.00418 0.01296 -0.00566 -0.00017 104 2S 0.02477 0.00015 0.01710 -0.00732 -0.00039 105 14 H 1S 0.02091 0.01982 -0.02578 -0.00543 -0.00086 106 2S 0.02507 0.04661 -0.03336 -0.00232 -0.00103 107 15 C 1S 0.00095 -0.00300 0.00022 -0.00183 -0.00009 108 2S 0.00127 0.01040 -0.00173 0.00465 0.00005 109 2PX 0.00187 0.00523 -0.00230 0.00312 0.00001 110 2PY -0.00091 0.00693 -0.00236 0.00256 0.00017 111 2PZ -0.00741 0.00285 0.00161 0.00213 0.00037 112 3S 0.00125 0.00936 -0.00196 0.00541 0.00004 113 3PX 0.00035 -0.01783 0.00139 -0.00728 0.00007 114 3PY -0.00330 0.00998 -0.00365 0.00533 0.00030 115 3PZ 0.00190 -0.00053 0.00216 -0.00403 0.00023 116 4XX 0.00161 -0.00123 0.00034 -0.00156 0.00007 117 4YY -0.00058 0.00008 -0.00009 0.00036 -0.00007 118 4ZZ -0.00114 0.00004 -0.00003 0.00055 0.00000 119 4XY -0.00034 -0.00088 -0.00002 -0.00038 -0.00005 120 4XZ 0.00144 -0.00114 0.00035 -0.00147 0.00000 121 4YZ -0.00193 -0.00131 -0.00034 0.00071 -0.00005 122 16 C 1S 0.00181 -0.00602 0.00355 -0.00327 -0.00073 123 2S -0.00137 0.01485 -0.00374 0.01038 0.00068 124 2PX 0.02215 0.02982 0.00269 0.00666 -0.00075 125 2PY -0.01123 -0.01357 0.00680 -0.00130 -0.00005 126 2PZ 0.00470 0.01379 0.00870 0.01235 -0.00027 127 3S 0.00523 0.02069 -0.00411 0.01026 0.00014 128 3PX 0.01597 0.02878 0.00353 0.01177 0.00002 129 3PY 0.00057 -0.00180 -0.00221 -0.00331 -0.00001 130 3PZ 0.00405 0.01373 0.00167 0.00582 -0.00049 131 4XX -0.00201 -0.00155 0.00031 0.00088 -0.00008 132 4YY -0.00025 0.00116 -0.00011 0.00057 0.00000 133 4ZZ 0.00264 -0.00164 0.00033 -0.00229 0.00003 134 4XY -0.00148 0.00405 -0.00142 0.00286 0.00001 135 4XZ -0.00013 -0.00435 0.00108 -0.00204 -0.00014 136 4YZ 0.00005 0.00456 -0.00177 0.00225 0.00004 137 17 C 1S 0.00054 -0.00684 0.00000 -0.00510 -0.00013 138 2S 0.00015 0.01759 -0.00211 0.00932 0.00020 139 2PX -0.01600 0.06941 -0.02336 0.04610 0.00029 140 2PY 0.01386 0.01266 -0.00347 0.00077 -0.00023 141 2PZ -0.01086 0.06698 -0.02404 0.03744 0.00057 142 3S -0.01583 0.02582 -0.00756 0.02020 0.00058 143 3PX -0.01134 0.06200 -0.02273 0.03712 0.00019 144 3PY 0.00543 0.02751 -0.00858 0.01205 0.00002 145 3PZ -0.00497 0.04224 -0.01208 0.02568 0.00055 146 4XX -0.00046 0.00154 -0.00065 0.00092 0.00000 147 4YY 0.00001 0.00039 0.00041 0.00063 0.00001 148 4ZZ 0.00080 -0.00298 0.00042 -0.00198 -0.00004 149 4XY -0.00111 -0.00146 -0.00024 -0.00013 0.00005 150 4XZ -0.00195 -0.00054 -0.00065 0.00062 0.00002 151 4YZ -0.00064 -0.00051 -0.00063 -0.00050 0.00004 152 18 H 1S -0.00791 0.00601 -0.00032 0.00599 0.00017 153 2S -0.01359 -0.00451 -0.00105 0.00646 0.00001 154 19 H 1S 0.00796 0.01781 -0.01074 0.00167 0.00048 155 2S 0.00757 0.02038 -0.01380 0.00013 0.00043 156 20 H 1S 0.00977 -0.01278 0.00786 -0.00834 -0.00030 157 2S 0.01500 -0.03174 0.01639 -0.01833 -0.00041 158 21 H 1S 0.00698 -0.00700 0.00193 -0.00765 0.00009 159 2S 0.01047 -0.02740 0.00599 -0.02104 0.00027 160 22 O 1S -0.00149 0.00036 0.00011 0.00205 0.00009 161 2S 0.00641 -0.00155 0.00105 -0.00568 -0.00030 162 2PX 0.00853 -0.02169 0.00217 -0.01802 0.00010 163 2PY -0.00834 -0.00126 0.00103 0.00503 0.00007 164 2PZ -0.01134 -0.03541 -0.00042 -0.01214 -0.00015 165 3S 0.00588 0.00152 -0.00014 -0.00464 -0.00071 166 3PX 0.00558 -0.02050 0.00226 -0.01529 0.00000 167 3PY -0.00721 -0.00685 0.00142 0.00110 0.00011 168 3PZ -0.00620 -0.03489 0.00287 -0.01449 -0.00016 169 4XX -0.00044 0.00213 -0.00082 0.00124 0.00003 170 4YY 0.00061 0.00047 0.00010 0.00001 0.00001 171 4ZZ -0.00001 -0.00210 0.00084 -0.00107 -0.00001 172 4XY -0.00006 0.00107 -0.00008 0.00071 -0.00001 173 4XZ -0.00034 -0.00041 -0.00016 -0.00001 0.00000 174 4YZ 0.00041 0.00051 0.00018 -0.00003 0.00001 175 23 O 1S 0.00144 -0.00170 -0.00117 -0.00120 0.00003 176 2S -0.00728 0.00501 0.00105 0.00429 0.00029 177 2PX 0.02295 0.00607 0.00431 -0.01172 0.00189 178 2PY 0.00489 0.01113 -0.00434 0.00846 0.00082 179 2PZ 0.05106 -0.00745 0.01535 -0.03939 0.00110 180 3S -0.00296 0.01932 0.00177 0.00850 0.00056 181 3PX 0.01867 -0.00007 0.00417 -0.01153 0.00131 182 3PY 0.00433 0.01578 -0.00375 0.00898 0.00067 183 3PZ 0.03327 -0.00944 0.01007 -0.02902 0.00086 184 4XX 0.00091 -0.00020 0.00041 -0.00044 -0.00003 185 4YY 0.00034 0.00150 -0.00035 0.00067 0.00004 186 4ZZ -0.00145 -0.00106 -0.00060 0.00020 -0.00004 187 4XY 0.00080 -0.00012 0.00034 -0.00044 0.00009 188 4XZ 0.00037 -0.00182 0.00029 -0.00077 -0.00007 189 4YZ 0.00217 0.00051 0.00048 -0.00129 0.00002 26 27 28 29 30 26 4YY 0.00115 27 4ZZ -0.00055 0.00110 28 4XY -0.00010 0.00021 0.00077 29 4XZ 0.00028 -0.00017 -0.00002 0.00070 30 4YZ 0.00006 -0.00015 -0.00032 0.00039 0.00134 31 3 C 1S 0.00121 -0.00362 0.00128 0.00125 -0.00482 32 2S -0.00333 0.00683 -0.00250 -0.00243 0.00896 33 2PX 0.00045 -0.00425 -0.00552 -0.00985 -0.00406 34 2PY -0.01327 0.00905 0.00056 -0.00317 -0.00230 35 2PZ -0.00353 -0.00331 -0.00434 -0.00244 0.00890 36 3S -0.00245 0.00650 -0.00289 0.00010 0.01073 37 3PX 0.00142 -0.00442 -0.00489 -0.00561 -0.00132 38 3PY -0.00390 0.00289 -0.00013 0.00002 -0.00060 39 3PZ -0.00120 -0.00262 -0.00337 -0.00237 0.00332 40 4XX -0.00012 0.00007 0.00022 0.00014 -0.00052 41 4YY 0.00096 -0.00069 -0.00013 0.00045 0.00038 42 4ZZ -0.00047 0.00016 0.00017 -0.00046 -0.00038 43 4XY 0.00005 -0.00002 0.00001 -0.00021 0.00005 44 4XZ 0.00026 -0.00040 0.00009 0.00017 0.00030 45 4YZ 0.00008 -0.00031 -0.00014 0.00007 0.00039 46 4 C 1S 0.00084 -0.00123 0.00009 0.00097 0.00088 47 2S -0.00166 0.00202 -0.00010 -0.00212 -0.00188 48 2PX 0.00297 -0.00498 0.00083 0.00441 0.00294 49 2PY 0.00122 -0.00142 0.00141 0.00173 0.00218 50 2PZ -0.00318 0.00489 -0.00066 -0.00494 -0.00269 51 3S -0.00463 0.00426 0.00151 -0.00276 -0.00347 52 3PX 0.00173 -0.00267 -0.00010 0.00257 0.00249 53 3PY -0.00016 -0.00012 0.00119 0.00113 0.00223 54 3PZ -0.00177 0.00201 0.00006 -0.00265 -0.00177 55 4XX -0.00013 0.00034 0.00024 0.00028 -0.00002 56 4YY 0.00035 -0.00027 -0.00006 0.00006 0.00004 57 4ZZ -0.00012 -0.00016 -0.00026 -0.00023 0.00020 58 4XY 0.00008 0.00007 -0.00006 -0.00010 -0.00004 59 4XZ 0.00025 -0.00033 0.00008 0.00020 -0.00006 60 4YZ -0.00006 -0.00005 0.00005 0.00018 0.00002 61 5 C 1S -0.00016 0.00006 0.00019 0.00011 -0.00014 62 2S 0.00029 -0.00012 -0.00042 -0.00015 0.00067 63 2PX 0.00029 -0.00036 -0.00099 -0.00019 -0.00117 64 2PY -0.00184 0.00130 -0.00100 -0.00036 0.00007 65 2PZ -0.00088 0.00025 -0.00074 -0.00048 0.00095 66 3S 0.00200 -0.00190 -0.00316 -0.00127 0.00103 67 3PX 0.00052 -0.00053 -0.00054 -0.00016 -0.00135 68 3PY -0.00223 0.00173 -0.00070 -0.00043 0.00022 69 3PZ -0.00037 -0.00022 -0.00025 -0.00036 0.00098 70 4XX 0.00001 -0.00005 -0.00043 -0.00007 -0.00011 71 4YY -0.00009 0.00003 0.00006 0.00001 0.00010 72 4ZZ 0.00003 0.00008 0.00040 0.00004 -0.00011 73 4XY -0.00007 0.00016 -0.00004 -0.00014 -0.00020 74 4XZ -0.00004 0.00002 0.00000 0.00002 0.00009 75 4YZ 0.00002 -0.00011 0.00006 0.00013 0.00019 76 6 C 1S -0.00101 -0.00001 -0.00018 0.00027 0.00211 77 2S 0.00208 -0.00008 0.00030 -0.00062 -0.00444 78 2PX -0.00238 0.00204 0.00905 0.00203 0.00466 79 2PY -0.00429 0.00059 0.00091 0.00086 0.00633 80 2PZ 0.00262 0.00258 0.00719 -0.00004 -0.00605 81 3S 0.00177 0.00061 0.00033 -0.00094 -0.00699 82 3PX -0.00133 0.00192 0.00702 0.00233 0.00236 83 3PY -0.00120 -0.00061 0.00063 0.00008 0.00322 84 3PZ -0.00025 0.00243 0.00475 -0.00025 -0.00245 85 4XX -0.00014 0.00001 -0.00025 -0.00002 0.00016 86 4YY -0.00003 -0.00025 -0.00002 0.00012 0.00015 87 4ZZ 0.00017 0.00009 0.00023 0.00001 0.00012 88 4XY 0.00007 0.00001 -0.00017 0.00005 -0.00015 89 4XZ -0.00008 0.00001 0.00047 0.00007 0.00009 90 4YZ -0.00038 0.00028 -0.00009 -0.00005 0.00029 91 7 H 1S 0.00186 0.00087 -0.00413 0.00003 0.00776 92 2S -0.00152 0.00200 -0.00450 -0.00047 0.00806 93 8 H 1S -0.00398 0.00567 0.00596 -0.00814 -0.01198 94 2S -0.00348 0.00600 0.00552 -0.00608 -0.01152 95 9 H 1S 0.00812 -0.00390 -0.00110 0.00251 0.00540 96 2S 0.00887 -0.00647 -0.00127 0.00294 0.00316 97 10 H 1S 0.00001 -0.00025 0.00095 0.00152 0.00018 98 2S 0.00008 0.00050 0.00208 0.00261 0.00057 99 11 H 1S -0.00023 0.00005 -0.00205 -0.00071 -0.00073 100 2S -0.00045 0.00039 -0.00214 -0.00074 -0.00096 101 12 H 1S -0.00128 -0.00063 0.00001 0.00045 0.00187 102 2S -0.00111 -0.00081 0.00060 0.00118 0.00241 103 13 H 1S 0.00009 0.00061 0.00118 0.00007 -0.00062 104 2S -0.00011 0.00099 0.00307 0.00015 -0.00105 105 14 H 1S 0.00025 -0.00164 -0.00076 0.00061 0.00052 106 2S 0.00042 -0.00286 -0.00152 0.00015 0.00176 107 15 C 1S 0.00002 -0.00012 -0.00007 -0.00017 -0.00003 108 2S -0.00008 0.00036 0.00038 0.00037 0.00012 109 2PX 0.00020 0.00074 0.00013 0.00031 -0.00002 110 2PY -0.00003 -0.00073 -0.00085 -0.00048 -0.00029 111 2PZ 0.00024 -0.00003 0.00004 -0.00002 0.00005 112 3S -0.00007 0.00060 0.00040 0.00059 0.00008 113 3PX -0.00005 0.00013 -0.00075 -0.00012 -0.00037 114 3PY 0.00019 -0.00076 -0.00114 -0.00051 -0.00010 115 3PZ -0.00008 -0.00071 -0.00007 -0.00021 0.00012 116 4XX -0.00006 -0.00019 -0.00006 -0.00005 0.00002 117 4YY 0.00001 0.00006 0.00001 0.00003 -0.00001 118 4ZZ 0.00006 0.00007 -0.00001 0.00000 -0.00002 119 4XY -0.00001 0.00007 0.00009 0.00002 0.00002 120 4XZ -0.00009 -0.00016 -0.00003 -0.00003 0.00001 121 4YZ 0.00002 0.00013 0.00014 0.00003 0.00003 122 16 C 1S -0.00019 -0.00079 -0.00064 -0.00042 -0.00008 123 2S -0.00014 0.00054 0.00110 0.00088 0.00014 124 2PX -0.00203 0.00379 0.00483 0.00371 0.00084 125 2PY 0.00055 -0.00138 -0.00092 -0.00057 -0.00005 126 2PZ -0.00171 0.00331 0.00453 0.00410 0.00075 127 3S -0.00167 0.00223 0.00139 0.00138 0.00157 128 3PX -0.00135 0.00275 0.00429 0.00247 -0.00006 129 3PY -0.00028 -0.00112 -0.00220 -0.00125 0.00037 130 3PZ -0.00116 0.00202 0.00254 0.00261 0.00142 131 4XX 0.00002 0.00034 0.00016 0.00009 -0.00004 132 4YY 0.00008 -0.00010 -0.00001 -0.00003 0.00002 133 4ZZ -0.00005 -0.00020 -0.00016 -0.00007 -0.00003 134 4XY -0.00003 0.00001 -0.00002 -0.00001 -0.00002 135 4XZ -0.00004 0.00024 0.00009 0.00012 -0.00001 136 4YZ 0.00001 0.00005 -0.00005 -0.00003 -0.00003 137 17 C 1S -0.00010 0.00004 0.00000 -0.00007 0.00005 138 2S 0.00011 -0.00016 0.00028 0.00010 0.00032 139 2PX -0.00035 0.00074 0.00042 0.00113 -0.00001 140 2PY -0.00051 0.00118 0.00071 0.00026 0.00007 141 2PZ -0.00016 0.00058 -0.00046 0.00087 -0.00003 142 3S 0.00130 -0.00033 0.00078 0.00070 -0.00103 143 3PX -0.00030 0.00036 0.00031 0.00039 0.00091 144 3PY -0.00056 0.00039 -0.00069 -0.00028 0.00071 145 3PZ 0.00012 0.00040 0.00021 0.00058 -0.00087 146 4XX 0.00004 0.00008 -0.00016 -0.00003 -0.00005 147 4YY 0.00000 0.00000 0.00008 0.00003 0.00004 148 4ZZ -0.00003 -0.00006 -0.00002 -0.00005 -0.00001 149 4XY 0.00008 -0.00023 -0.00031 -0.00019 -0.00002 150 4XZ 0.00006 -0.00007 -0.00031 -0.00005 -0.00011 151 4YZ 0.00008 -0.00020 -0.00030 -0.00021 -0.00004 152 18 H 1S 0.00029 0.00050 0.00017 0.00018 -0.00001 153 2S 0.00042 0.00117 -0.00023 0.00015 -0.00039 154 19 H 1S 0.00024 -0.00076 -0.00114 -0.00097 -0.00011 155 2S 0.00047 -0.00211 -0.00285 -0.00166 0.00013 156 20 H 1S -0.00033 0.00053 0.00141 0.00031 0.00024 157 2S -0.00052 0.00087 0.00233 0.00077 -0.00015 158 21 H 1S -0.00041 -0.00097 -0.00025 -0.00031 0.00007 159 2S -0.00060 -0.00197 -0.00113 -0.00088 -0.00011 160 22 O 1S 0.00005 -0.00009 -0.00039 0.00001 -0.00016 161 2S -0.00012 0.00025 0.00091 0.00006 0.00021 162 2PX -0.00069 -0.00045 0.00128 -0.00034 0.00087 163 2PY 0.00036 -0.00042 -0.00035 -0.00013 -0.00017 164 2PZ -0.00069 -0.00152 0.00076 -0.00058 0.00064 165 3S -0.00058 0.00027 0.00184 0.00001 0.00139 166 3PX -0.00055 -0.00055 0.00063 -0.00044 0.00081 167 3PY 0.00039 -0.00036 -0.00066 -0.00009 -0.00040 168 3PZ -0.00043 -0.00104 0.00052 -0.00047 0.00035 169 4XX 0.00000 -0.00003 -0.00005 0.00001 -0.00004 170 4YY 0.00000 0.00003 0.00008 0.00003 -0.00002 171 4ZZ 0.00005 0.00005 -0.00003 0.00001 -0.00007 172 4XY 0.00002 0.00004 -0.00002 0.00001 -0.00004 173 4XZ 0.00001 -0.00003 -0.00012 0.00000 -0.00004 174 4YZ 0.00004 0.00001 -0.00008 -0.00002 -0.00002 175 23 O 1S 0.00028 0.00067 0.00019 0.00018 0.00005 176 2S -0.00039 -0.00127 -0.00052 -0.00032 0.00006 177 2PX -0.00082 -0.00346 -0.00192 -0.00084 -0.00022 178 2PY 0.00040 0.00045 -0.00018 0.00034 -0.00009 179 2PZ -0.00148 -0.00451 -0.00238 -0.00090 0.00001 180 3S -0.00028 -0.00241 -0.00047 -0.00121 -0.00080 181 3PX -0.00044 -0.00271 -0.00152 -0.00093 -0.00048 182 3PY 0.00032 0.00014 0.00013 0.00014 -0.00010 183 3PZ -0.00085 -0.00364 -0.00237 -0.00098 0.00000 184 4XX -0.00010 0.00012 0.00017 0.00017 0.00007 185 4YY 0.00003 0.00001 -0.00003 0.00002 0.00007 186 4ZZ 0.00006 0.00005 -0.00013 -0.00009 -0.00001 187 4XY -0.00003 -0.00014 -0.00008 -0.00003 -0.00004 188 4XZ -0.00002 0.00007 0.00003 0.00004 -0.00001 189 4YZ -0.00009 -0.00013 -0.00005 0.00001 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 0.34895 34 2PY 0.00186 0.00372 0.01259 0.41139 35 2PZ -0.00409 0.00570 -0.03323 0.01965 0.39186 36 3S -0.19677 0.28869 -0.04142 -0.00160 0.00462 37 3PX 0.00513 -0.00814 0.20157 -0.02642 0.03981 38 3PY -0.00719 -0.00824 -0.02144 0.13270 0.01205 39 3PZ 0.00797 -0.01693 0.04362 -0.00315 0.16555 40 4XX -0.01165 -0.01268 -0.00008 0.00550 -0.00825 41 4YY -0.01845 0.00165 -0.00442 -0.02175 -0.00238 42 4ZZ -0.01376 -0.00746 0.00382 0.00996 0.00779 43 4XY -0.00144 0.00305 0.00713 -0.00232 -0.00298 44 4XZ 0.00268 -0.00572 0.00067 -0.00586 0.00628 45 4YZ -0.00106 0.00231 -0.00357 0.00095 0.01163 46 4 C 1S 0.01244 -0.02357 -0.03606 -0.02998 0.04416 47 2S -0.02396 0.03949 0.07419 0.05502 -0.09016 48 2PX 0.04790 -0.10348 -0.10578 -0.09324 0.15607 49 2PY 0.02375 -0.04949 -0.08846 -0.03188 0.07092 50 2PZ -0.04592 0.09406 0.13905 0.08293 -0.13093 51 3S 0.00574 0.02217 0.05713 0.11780 -0.11982 52 3PX 0.00940 -0.03226 -0.05668 -0.04712 0.07739 53 3PY 0.00508 -0.00884 -0.04983 0.00330 0.03350 54 3PZ -0.00844 0.03021 0.07258 0.04277 -0.05938 55 4XX -0.00124 0.00155 -0.00791 0.00281 -0.00507 56 4YY 0.00066 -0.00218 -0.00160 -0.00988 0.00164 57 4ZZ -0.00153 0.00225 0.00636 0.00273 0.00848 58 4XY -0.00307 0.00570 0.00321 -0.00243 -0.00650 59 4XZ 0.00455 -0.00898 -0.00379 -0.00623 0.00419 60 4YZ 0.00296 -0.00534 -0.00633 0.00254 0.00393 61 5 C 1S -0.00188 0.00452 0.00258 0.00947 -0.00507 62 2S 0.00482 -0.00915 -0.01152 -0.01815 0.01179 63 2PX -0.00233 0.01074 0.01516 0.00543 -0.01074 64 2PY -0.01008 0.02606 0.02638 0.03534 -0.01527 65 2PZ 0.00332 -0.00979 -0.00894 -0.00623 0.01169 66 3S -0.00250 -0.01275 0.02497 -0.07999 0.03943 67 3PX 0.00056 0.00525 0.01173 0.00078 -0.01385 68 3PY -0.00694 0.02183 0.01114 0.05358 -0.01822 69 3PZ -0.00008 -0.00677 -0.00007 -0.00805 0.01470 70 4XX 0.00016 -0.00042 0.00365 -0.00128 0.00196 71 4YY -0.00049 0.00081 -0.00065 0.00189 -0.00247 72 4ZZ -0.00026 0.00065 -0.00200 0.00081 -0.00116 73 4XY -0.00116 0.00266 0.00330 0.00360 -0.00442 74 4XZ -0.00026 0.00086 0.00015 0.00083 -0.00124 75 4YZ 0.00106 -0.00215 -0.00485 -0.00280 0.00362 76 6 C 1S -0.00459 0.00658 -0.00371 0.01012 -0.00313 77 2S 0.00658 -0.01954 0.00846 -0.02795 0.01041 78 2PX -0.00371 0.00845 -0.10394 0.02502 -0.03146 79 2PY -0.01012 0.02795 -0.02504 0.03608 -0.01683 80 2PZ -0.00313 0.01042 -0.03148 0.01683 -0.05690 81 3S 0.02760 -0.02935 0.01387 -0.03316 -0.02657 82 3PX -0.00343 0.00830 -0.09452 0.02860 -0.04063 83 3PY -0.01020 0.00626 -0.00785 -0.01048 0.02201 84 3PZ -0.00253 0.00977 -0.02867 0.01663 -0.04661 85 4XX -0.00044 -0.00028 0.00117 -0.00089 0.00130 86 4YY -0.00079 0.00055 -0.00141 0.00117 -0.00177 87 4ZZ -0.00044 -0.00001 -0.00073 -0.00036 0.00002 88 4XY -0.00018 0.00039 -0.00017 0.00082 -0.00109 89 4XZ -0.00002 -0.00048 -0.00135 -0.00009 -0.00096 90 4YZ -0.00037 0.00055 -0.00099 0.00066 0.00217 91 7 H 1S -0.00745 0.01733 0.00073 0.01536 0.03355 92 2S -0.01207 0.02472 0.00396 0.03065 0.06995 93 8 H 1S 0.01303 -0.02811 0.00993 -0.00381 -0.04387 94 2S 0.01856 -0.03297 0.02491 0.00037 -0.09600 95 9 H 1S -0.05974 0.11313 -0.03566 -0.26354 -0.01522 96 2S -0.01318 0.02654 -0.02582 -0.24292 0.00121 97 10 H 1S 0.00784 -0.02317 -0.02370 -0.00466 0.01467 98 2S 0.01198 -0.02844 -0.06285 -0.00792 0.01758 99 11 H 1S -0.00198 0.00839 0.02437 0.00437 -0.00381 100 2S -0.00264 0.00789 0.03233 0.01229 -0.00475 101 12 H 1S -0.00248 0.00754 -0.00733 0.00905 -0.00837 102 2S -0.00361 0.01354 -0.02065 0.02463 -0.02719 103 13 H 1S -0.00412 0.01082 0.00465 0.01090 -0.01587 104 2S -0.00541 0.01201 0.00032 0.02099 -0.02861 105 14 H 1S 0.00836 -0.01923 -0.00781 -0.00216 0.03479 106 2S 0.01324 -0.02578 0.00587 -0.01066 0.08286 107 15 C 1S 0.00027 0.00024 0.00299 -0.00030 0.00114 108 2S -0.00037 -0.00033 -0.00788 0.00138 -0.00188 109 2PX -0.00136 0.00248 -0.01145 0.00154 -0.00334 110 2PY 0.00231 -0.00451 0.02134 -0.00326 0.00770 111 2PZ -0.00019 0.00112 0.00274 -0.00073 0.00114 112 3S -0.00011 -0.00143 -0.01461 0.00083 -0.00543 113 3PX -0.00091 0.00222 -0.00299 0.00133 -0.00394 114 3PY 0.00177 -0.00297 0.02404 -0.00635 0.01166 115 3PZ 0.00031 -0.00114 0.01038 -0.00087 0.00566 116 4XX 0.00038 -0.00037 0.00278 -0.00051 0.00110 117 4YY -0.00008 0.00011 -0.00156 0.00022 -0.00039 118 4ZZ -0.00012 0.00031 -0.00053 0.00017 -0.00010 119 4XY -0.00018 0.00052 -0.00176 0.00062 -0.00084 120 4XZ 0.00032 -0.00043 0.00163 -0.00015 0.00077 121 4YZ -0.00046 0.00087 -0.00279 0.00053 -0.00119 122 16 C 1S -0.00178 0.00203 0.01015 -0.00432 0.00361 123 2S 0.00088 -0.01175 -0.01513 0.00318 -0.00713 124 2PX -0.00337 0.00217 -0.09619 0.03273 -0.05344 125 2PY -0.00036 0.00341 0.02837 -0.01781 0.01151 126 2PZ -0.00708 0.00896 -0.08499 0.02216 -0.05580 127 3S 0.01627 -0.00058 -0.03824 0.03810 0.00095 128 3PX 0.00364 -0.00783 -0.05825 0.02307 -0.04996 129 3PY 0.00002 0.00570 0.03775 0.00623 0.02707 130 3PZ 0.00155 0.00701 -0.05985 0.01612 -0.01994 131 4XX -0.00145 0.00260 -0.00450 0.00217 -0.00488 132 4YY -0.00025 -0.00060 0.00146 -0.00225 0.00099 133 4ZZ -0.00002 -0.00077 0.00198 -0.00006 0.00252 134 4XY 0.00060 -0.00158 0.00189 0.00082 0.00154 135 4XZ -0.00108 0.00262 -0.00601 0.00199 -0.00294 136 4YZ 0.00072 -0.00176 0.00142 0.00062 0.00120 137 17 C 1S -0.00087 0.00340 -0.00345 0.00462 -0.00223 138 2S 0.00284 -0.00361 0.00871 -0.00685 0.00600 139 2PX 0.00614 -0.01795 0.00239 -0.00664 0.00500 140 2PY -0.00131 0.00281 -0.01762 0.01472 -0.00875 141 2PZ 0.00598 -0.01530 0.01207 -0.00694 0.00835 142 3S -0.00273 -0.01790 0.00113 -0.04084 -0.00820 143 3PX 0.00469 -0.01285 0.00853 -0.00807 0.02081 144 3PY 0.00257 0.00144 0.01041 0.01209 0.01393 145 3PZ 0.00230 -0.01589 0.00856 -0.00736 -0.00722 146 4XX -0.00010 0.00008 0.00067 0.00035 0.00020 147 4YY 0.00014 -0.00011 -0.00040 -0.00008 -0.00049 148 4ZZ -0.00016 0.00093 0.00007 0.00083 -0.00005 149 4XY 0.00029 -0.00009 0.00546 -0.00217 0.00308 150 4XZ 0.00012 -0.00031 0.00234 -0.00092 0.00171 151 4YZ 0.00042 -0.00030 0.00522 -0.00158 0.00311 152 18 H 1S -0.00090 0.00132 -0.00531 0.00104 -0.00239 153 2S -0.00194 0.00386 -0.01246 0.00333 -0.00850 154 19 H 1S 0.00589 -0.01361 0.02038 -0.00124 0.02040 155 2S 0.00655 -0.01226 0.04793 -0.01064 0.04126 156 20 H 1S -0.00232 0.00538 -0.01953 0.00854 -0.01188 157 2S -0.00405 0.00722 -0.03565 0.01617 -0.03080 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 -0.00146 0.00291 -0.00133 0.00101 161 2S -0.00038 0.00284 -0.00861 0.00304 -0.00527 162 2PX -0.00122 0.00717 -0.00222 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 0.00418 165 3S 0.00101 0.00705 -0.01491 0.00945 0.00559 166 3PX -0.00035 0.00720 0.00158 0.00442 0.00312 167 3PY 0.00003 -0.00141 0.00584 -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 -0.00669 0.02196 -0.00203 0.00742 177 2PX 0.00889 -0.01757 0.06628 -0.01290 0.02472 178 2PY -0.00038 -0.00094 0.00086 -0.00424 0.00146 179 2PZ 0.00866 -0.01316 0.06209 -0.01558 0.02921 180 3S 0.00061 -0.01746 0.05592 -0.00874 0.00524 181 3PX 0.00484 -0.01409 0.05226 -0.01129 0.01698 182 3PY 0.00011 -0.00345 0.00651 -0.00475 0.00072 183 3PZ 0.00749 -0.00983 0.05298 -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 0.00037 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 0.29353 37 3PX -0.03134 0.13459 38 3PY 0.00441 -0.02086 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 -0.00167 0.00000 -0.00012 44 4XZ -0.00466 0.00247 -0.00207 0.00273 -0.00009 45 4YZ 0.00247 -0.00016 0.00083 0.00367 -0.00033 46 4 C 1S 0.00108 -0.00169 -0.00483 0.00524 -0.00217 47 2S 0.01380 0.01259 0.01502 -0.01805 0.00325 48 2PX -0.06879 -0.04388 -0.00853 0.05916 0.00835 49 2PY -0.03176 -0.03958 -0.01132 0.02975 -0.00373 50 2PZ 0.09340 0.03897 0.01734 -0.04188 0.00581 51 3S -0.00959 -0.01346 0.02719 -0.03146 0.00542 52 3PX -0.01393 -0.02374 -0.00357 0.02816 0.00303 53 3PY -0.00118 -0.02542 -0.00175 0.00868 -0.00205 54 3PZ 0.02438 0.02246 0.00471 -0.01695 0.00314 55 4XX 0.00362 -0.00668 0.00209 -0.00403 0.00072 56 4YY -0.00155 0.00045 -0.00350 0.00121 -0.00030 57 4ZZ -0.00028 0.00567 0.00007 0.00431 -0.00057 58 4XY 0.00384 0.00178 -0.00226 -0.00329 -0.00043 59 4XZ -0.00794 -0.00103 -0.00120 0.00202 0.00031 60 4YZ -0.00518 -0.00285 0.00178 0.00106 -0.00007 61 5 C 1S 0.00063 0.00005 0.00297 -0.00496 0.00045 62 2S -0.00690 -0.00391 -0.00873 0.00965 -0.00095 63 2PX -0.01495 0.01466 -0.02170 -0.02705 0.00047 64 2PY 0.02631 0.01499 0.01262 -0.01784 0.00243 65 2PZ -0.01131 -0.00689 0.01255 0.01018 -0.00109 66 3S -0.00945 0.02905 -0.02681 0.03636 -0.00264 67 3PX -0.01044 0.00962 -0.01197 -0.01674 -0.00002 68 3PY 0.01954 0.00004 0.01613 -0.01327 0.00159 69 3PZ -0.00765 -0.00018 0.00303 0.01048 -0.00061 70 4XX -0.00068 0.00402 0.00000 0.00059 -0.00003 71 4YY 0.00049 -0.00173 0.00037 -0.00042 0.00006 72 4ZZ 0.00034 -0.00215 -0.00033 -0.00125 0.00010 73 4XY 0.00074 0.00167 -0.00002 -0.00246 -0.00019 74 4XZ 0.00067 0.00003 -0.00076 -0.00127 0.00006 75 4YZ -0.00239 -0.00205 -0.00053 0.00114 -0.00022 76 6 C 1S 0.02760 -0.00343 0.01020 -0.00253 -0.00044 77 2S -0.02935 0.00831 -0.00626 0.00977 -0.00028 78 2PX 0.01389 -0.09451 0.00785 -0.02866 0.00117 79 2PY 0.03316 -0.02861 -0.01048 -0.01664 0.00089 80 2PZ -0.02655 -0.04064 -0.02200 -0.04662 0.00130 81 3S -0.04354 0.01186 -0.00696 -0.00803 0.00016 82 3PX 0.01188 -0.08214 0.00690 -0.03537 0.00162 83 3PY 0.00697 -0.00689 -0.01224 0.00961 -0.00008 84 3PZ -0.00803 -0.03537 -0.00961 -0.03040 0.00069 85 4XX 0.00016 0.00162 0.00008 0.00069 0.00004 86 4YY 0.00058 -0.00113 -0.00026 -0.00130 -0.00005 87 4ZZ 0.00039 -0.00100 -0.00042 0.00006 0.00011 88 4XY 0.00049 0.00039 0.00061 -0.00089 0.00008 89 4XZ -0.00045 -0.00136 -0.00046 -0.00148 0.00005 90 4YZ 0.00199 -0.00057 0.00084 0.00190 -0.00002 91 7 H 1S 0.03976 0.00069 0.00619 0.02891 -0.00008 92 2S 0.04599 0.00681 0.01434 0.04556 -0.00094 93 8 H 1S -0.05137 -0.00537 -0.00706 -0.01815 0.00274 94 2S -0.05570 -0.00627 -0.00967 -0.03605 0.00426 95 9 H 1S 0.11156 -0.00247 -0.08502 -0.01081 -0.00811 96 2S 0.03260 0.00816 -0.07297 0.00333 -0.00547 97 10 H 1S -0.01004 -0.02695 0.01210 0.00690 0.00852 98 2S -0.00441 -0.04469 0.01397 -0.00202 0.00744 99 11 H 1S -0.00716 0.02214 -0.00996 -0.01259 -0.00032 100 2S -0.00386 0.02882 -0.00252 -0.01209 -0.00043 101 12 H 1S 0.00683 -0.00885 -0.00887 -0.00707 0.00003 102 2S 0.01579 -0.02052 -0.00300 -0.01990 0.00000 103 13 H 1S 0.01435 -0.00147 -0.00439 -0.00935 0.00148 104 2S 0.01289 -0.01137 -0.00183 -0.01854 0.00239 105 14 H 1S -0.03973 0.00862 0.00045 0.01726 -0.00315 106 2S -0.04434 0.02829 -0.00504 0.03716 -0.00459 107 15 C 1S -0.00368 0.00194 -0.00126 0.00180 0.00012 108 2S 0.00582 -0.00377 0.00123 -0.00621 -0.00003 109 2PX 0.01153 -0.00373 0.00221 -0.01195 -0.00057 110 2PY -0.01393 0.01393 0.00028 0.01123 0.00046 111 2PZ 0.00543 0.00371 0.00570 0.00117 -0.00027 112 3S 0.00443 -0.00692 0.00086 -0.00892 0.00036 113 3PX 0.00017 -0.00163 -0.00249 -0.00282 -0.00001 114 3PY -0.00333 0.01833 -0.00133 0.01094 -0.00026 115 3PZ -0.00743 0.00652 -0.00362 0.00588 0.00012 116 4XX -0.00272 0.00166 -0.00214 0.00123 0.00011 117 4YY 0.00080 -0.00111 0.00083 -0.00030 -0.00008 118 4ZZ 0.00178 -0.00018 0.00125 -0.00035 -0.00006 119 4XY -0.00033 -0.00147 0.00048 -0.00065 0.00003 120 4XZ -0.00332 0.00067 -0.00188 0.00154 0.00013 121 4YZ 0.00359 -0.00202 0.00136 -0.00160 -0.00013 122 16 C 1S 0.00643 -0.00003 -0.00140 0.00539 -0.00117 123 2S -0.00116 -0.00216 0.00541 -0.00889 0.00203 124 2PX -0.00328 -0.06340 0.00957 -0.04567 0.00413 125 2PY 0.00310 0.01665 0.00035 0.02344 -0.00259 126 2PZ 0.03656 -0.06052 0.02168 -0.04284 0.00356 127 3S 0.01385 -0.01594 0.01742 -0.01386 0.00247 128 3PX -0.00397 -0.04197 0.00784 -0.03718 0.00353 129 3PY 0.00071 0.02790 -0.00033 0.02218 -0.00196 130 3PZ 0.01977 -0.03872 0.01251 -0.02313 0.00187 131 4XX 0.00638 -0.00377 0.00275 -0.00391 -0.00016 132 4YY -0.00161 0.00109 -0.00074 0.00119 -0.00007 133 4ZZ -0.00388 0.00145 -0.00224 0.00186 0.00014 134 4XY 0.00038 0.00156 0.00189 0.00098 0.00005 135 4XZ 0.00234 -0.00458 0.00115 -0.00211 -0.00007 136 4YZ -0.00168 0.00232 0.00026 -0.00021 0.00008 137 17 C 1S -0.00191 -0.00291 -0.00120 -0.00259 0.00024 138 2S -0.00263 0.00729 -0.00026 0.00498 -0.00030 139 2PX 0.00496 0.01484 0.01265 -0.00067 0.00127 140 2PY 0.00301 -0.01430 -0.00281 -0.01855 0.00119 141 2PZ -0.00919 0.02573 0.00904 -0.00177 0.00139 142 3S -0.00974 0.00297 -0.00290 -0.00038 0.00013 143 3PX 0.00119 0.01711 0.00774 0.00678 0.00033 144 3PY 0.00634 0.01234 0.00361 0.00139 -0.00014 145 3PZ -0.00802 0.01410 0.00453 -0.00697 0.00142 146 4XX 0.00043 0.00098 0.00086 -0.00015 -0.00003 147 4YY 0.00088 -0.00024 0.00030 -0.00009 0.00002 148 4ZZ -0.00051 -0.00054 -0.00100 -0.00011 0.00000 149 4XY 0.00001 0.00373 -0.00080 0.00275 -0.00022 150 4XZ 0.00077 0.00234 0.00078 0.00178 -0.00009 151 4YZ -0.00202 0.00404 -0.00121 0.00259 -0.00017 152 18 H 1S 0.01209 -0.00158 0.00876 -0.00401 -0.00031 153 2S 0.02083 -0.00650 0.01473 -0.00776 -0.00056 154 19 H 1S -0.02748 0.02254 -0.01069 0.00693 0.00073 155 2S -0.03275 0.04295 -0.01625 0.02356 -0.00068 156 20 H 1S 0.00796 -0.02138 -0.00249 -0.01045 0.00033 157 2S 0.00731 -0.03644 -0.00297 -0.02163 0.00129 158 21 H 1S -0.01619 0.00530 -0.01053 0.00920 0.00061 159 2S -0.02883 0.01288 -0.01947 0.01836 0.00067 160 22 O 1S 0.00457 0.00208 0.00260 0.00092 -0.00012 161 2S -0.01157 -0.00614 -0.00614 -0.00469 0.00034 162 2PX -0.01280 -0.00674 -0.01517 -0.00523 0.00028 163 2PY 0.00840 0.00805 -0.00076 0.00886 -0.00028 164 2PZ -0.00221 -0.00039 -0.01151 0.00887 -0.00064 165 3S -0.00784 -0.01130 -0.00440 0.00201 -0.00003 166 3PX -0.00780 -0.00336 -0.01144 0.00045 -0.00008 167 3PY 0.00525 0.00639 -0.00116 0.00584 -0.00023 168 3PZ -0.00101 -0.00407 -0.00955 0.00420 -0.00059 169 4XX -0.00078 0.00132 -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 0.00683 0.00694 0.01295 -0.00008 177 2PX -0.04866 0.04552 -0.02805 0.03115 0.00328 178 2PY 0.02109 0.01180 -0.00718 -0.01288 -0.00016 179 2PZ -0.09209 0.03826 -0.05302 0.04297 0.00250 180 3S -0.02043 0.02386 0.00110 0.02509 -0.00019 181 3PX -0.04104 0.03457 -0.02403 0.02364 0.00191 182 3PY 0.00960 0.01157 -0.00613 -0.00743 0.00012 183 3PZ -0.06527 0.03394 -0.03854 0.03638 0.00158 184 4XX 0.00033 -0.00301 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 0.00156 -0.00143 -0.00239 0.00437 0.00280 47 2S -0.00345 0.00169 0.00462 -0.00808 -0.00538 48 2PX 0.00282 -0.00375 -0.00337 0.00314 0.00632 49 2PY 0.00945 -0.00316 0.00344 0.00565 -0.00256 50 2PZ -0.00289 -0.00993 0.00554 -0.00345 -0.00441 51 3S -0.00724 0.00263 0.00422 -0.01029 -0.00641 52 3PX 0.00228 -0.00258 -0.00160 0.00109 0.00361 53 3PY 0.00365 -0.00115 0.00156 0.00312 -0.00078 54 3PZ -0.00214 -0.00367 0.00259 -0.00117 -0.00221 55 4XX -0.00025 -0.00050 -0.00023 -0.00024 0.00007 56 4YY 0.00084 -0.00035 0.00017 0.00032 -0.00012 57 4ZZ -0.00041 0.00080 -0.00011 0.00005 0.00032 58 4XY 0.00024 -0.00003 0.00014 -0.00001 -0.00019 59 4XZ 0.00014 0.00018 -0.00017 0.00018 0.00010 60 4YZ -0.00018 0.00051 -0.00025 -0.00001 0.00011 61 5 C 1S -0.00142 0.00046 -0.00079 -0.00011 0.00080 62 2S 0.00319 -0.00115 0.00142 0.00021 -0.00154 63 2PX -0.00069 0.00134 -0.00048 0.00108 0.00075 64 2PY -0.00808 0.00239 -0.00547 -0.00207 0.00493 65 2PZ 0.00084 -0.00022 0.00059 -0.00078 -0.00059 66 3S 0.00575 -0.00201 0.00197 0.00035 -0.00156 67 3PX 0.00022 0.00031 -0.00015 0.00028 0.00036 68 3PY -0.00556 0.00155 -0.00250 -0.00257 0.00195 69 3PZ 0.00032 0.00032 0.00042 -0.00025 -0.00007 70 4XX -0.00010 0.00014 -0.00020 0.00013 0.00011 71 4YY 0.00009 -0.00005 0.00026 -0.00024 -0.00023 72 4ZZ -0.00023 0.00002 -0.00012 -0.00004 0.00014 73 4XY -0.00016 0.00019 0.00005 -0.00006 -0.00017 74 4XZ -0.00006 0.00004 -0.00001 0.00006 0.00001 75 4YZ 0.00012 0.00025 -0.00011 0.00007 0.00011 76 6 C 1S -0.00079 -0.00044 0.00018 -0.00002 0.00037 77 2S 0.00055 -0.00001 -0.00039 -0.00047 -0.00055 78 2PX -0.00141 -0.00073 0.00017 -0.00135 0.00098 79 2PY -0.00117 0.00036 0.00082 0.00009 0.00066 80 2PZ -0.00177 0.00002 0.00109 -0.00096 -0.00217 81 3S 0.00058 0.00039 -0.00050 -0.00045 -0.00199 82 3PX -0.00113 -0.00100 -0.00039 -0.00136 0.00057 83 3PY 0.00026 0.00042 0.00061 0.00046 0.00084 84 3PZ -0.00130 0.00006 0.00089 -0.00148 -0.00190 85 4XX -0.00005 0.00011 -0.00008 0.00005 0.00002 86 4YY 0.00037 -0.00018 0.00010 0.00001 0.00011 87 4ZZ -0.00018 0.00007 0.00000 0.00011 -0.00007 88 4XY -0.00010 0.00000 -0.00018 -0.00011 0.00008 89 4XZ 0.00001 0.00011 0.00011 0.00039 -0.00003 90 4YZ -0.00011 0.00007 0.00008 0.00003 -0.00021 91 7 H 1S -0.00252 0.00052 0.00010 0.00007 -0.00104 92 2S -0.00366 0.00154 0.00001 0.00003 -0.00036 93 8 H 1S -0.00556 0.00659 0.00010 -0.00402 -0.00406 94 2S -0.00527 0.00408 0.00095 -0.00382 -0.00629 95 9 H 1S 0.01662 -0.01016 0.00237 0.00185 0.00063 96 2S 0.01575 -0.00812 0.00162 0.00344 0.00082 97 10 H 1S -0.00239 -0.00292 -0.00078 -0.00298 0.00156 98 2S -0.00166 -0.00322 -0.00206 -0.00037 0.00201 99 11 H 1S -0.00102 0.00150 -0.00086 0.00039 0.00054 100 2S -0.00202 0.00253 -0.00114 0.00120 0.00035 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 H 1S -0.00152 -0.00049 -0.00075 -0.00039 0.00062 104 2S -0.00248 -0.00055 -0.00054 -0.00038 0.00067 105 14 H 1S -0.00269 0.00875 -0.00196 -0.00197 0.00112 106 2S -0.00207 0.00871 -0.00230 0.00141 0.00287 107 15 C 1S 0.00016 0.00000 0.00009 -0.00028 0.00002 108 2S -0.00029 0.00021 -0.00009 0.00103 -0.00011 109 2PX 0.00007 0.00019 -0.00001 0.00039 -0.00014 110 2PY -0.00011 0.00036 0.00032 0.00031 0.00006 111 2PZ 0.00020 0.00013 0.00026 -0.00035 0.00013 112 3S -0.00018 0.00015 -0.00023 0.00132 -0.00028 113 3PX 0.00014 -0.00032 -0.00004 -0.00112 -0.00004 114 3PY 0.00009 0.00034 0.00020 0.00033 0.00009 115 3PZ 0.00009 0.00010 0.00030 -0.00019 0.00027 116 4XX 0.00000 -0.00001 0.00007 -0.00008 0.00004 117 4YY 0.00002 0.00000 -0.00007 0.00004 -0.00001 118 4ZZ 0.00000 -0.00003 0.00001 -0.00008 0.00002 119 4XY 0.00001 -0.00002 0.00002 -0.00005 0.00001 120 4XZ -0.00001 0.00001 0.00000 0.00002 0.00003 121 4YZ 0.00004 -0.00006 0.00000 -0.00017 0.00001 122 16 C 1S 0.00008 -0.00041 0.00011 -0.00101 0.00033 123 2S -0.00132 0.00005 -0.00072 0.00281 -0.00076 124 2PX -0.00200 0.00061 -0.00214 0.00601 -0.00200 125 2PY 0.00199 -0.00069 -0.00057 -0.00293 -0.00008 126 2PZ -0.00090 -0.00119 -0.00182 0.00182 -0.00168 127 3S -0.00286 0.00019 -0.00121 0.00361 -0.00034 128 3PX -0.00204 0.00070 -0.00115 0.00414 -0.00204 129 3PY -0.00003 0.00085 0.00007 -0.00154 0.00065 130 3PZ -0.00072 -0.00039 -0.00128 0.00210 -0.00043 131 4XX 0.00001 -0.00010 0.00002 -0.00029 -0.00009 132 4YY 0.00015 0.00002 0.00001 0.00009 0.00000 133 4ZZ -0.00003 0.00004 0.00003 -0.00001 0.00010 134 4XY -0.00011 0.00014 -0.00001 0.00024 -0.00002 135 4XZ 0.00007 -0.00016 -0.00011 -0.00027 -0.00001 136 4YZ -0.00014 0.00021 -0.00003 0.00044 -0.00005 137 17 C 1S -0.00007 0.00001 0.00027 -0.00049 0.00025 138 2S 0.00036 0.00038 -0.00025 0.00107 -0.00040 139 2PX -0.00064 0.00194 -0.00123 0.00619 -0.00130 140 2PY -0.00103 0.00083 0.00074 0.00141 0.00016 141 2PZ -0.00063 0.00185 -0.00073 0.00555 -0.00105 142 3S 0.00170 0.00004 -0.00048 0.00209 -0.00116 143 3PX -0.00053 0.00198 -0.00048 0.00506 -0.00053 144 3PY -0.00098 0.00133 0.00017 0.00188 0.00013 145 3PZ -0.00051 0.00116 -0.00049 0.00352 -0.00100 146 4XX -0.00004 0.00004 0.00002 0.00011 -0.00003 147 4YY -0.00001 -0.00003 -0.00003 0.00004 -0.00003 148 4ZZ 0.00001 -0.00004 0.00007 -0.00023 0.00008 149 4XY 0.00012 -0.00002 0.00009 -0.00026 0.00010 150 4XZ 0.00006 -0.00003 -0.00008 -0.00006 0.00001 151 4YZ 0.00007 0.00005 0.00009 -0.00011 0.00008 152 18 H 1S -0.00002 0.00003 0.00004 0.00001 -0.00002 153 2S -0.00005 -0.00026 -0.00022 -0.00094 -0.00021 154 19 H 1S -0.00119 0.00145 0.00043 0.00289 0.00033 155 2S -0.00045 0.00205 0.00066 0.00206 0.00100 156 20 H 1S -0.00020 -0.00034 0.00021 -0.00086 0.00012 157 2S -0.00042 -0.00109 0.00013 -0.00196 0.00006 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 0.00056 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 0.00087 -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 2.05093 47 2S -0.05356 0.30675 48 2PX -0.00216 0.00247 0.39946 49 2PY 0.00197 -0.00049 -0.00273 0.38112 50 2PZ 0.00106 -0.00015 0.00826 0.00398 0.40014 51 3S -0.18822 0.28344 -0.02739 0.00449 0.02951 52 3PX 0.00084 0.00408 0.18488 -0.00135 -0.00023 53 3PY -0.00045 -0.00297 -0.00883 0.17478 0.00087 54 3PZ 0.00065 -0.00479 -0.00274 0.00166 0.17903 55 4XX -0.01716 -0.00165 0.01424 -0.00838 0.01102 56 4YY -0.01550 -0.00526 -0.00118 0.01525 0.00028 57 4ZZ -0.01720 -0.00155 -0.00941 -0.01006 -0.01441 58 4XY 0.00095 -0.00184 -0.01373 0.00048 -0.00100 59 4XZ -0.00087 0.00221 0.01147 -0.00052 -0.00894 60 4YZ -0.00108 0.00202 -0.00121 -0.00052 -0.01458 61 5 C 1S 0.01005 -0.01959 0.00333 -0.06220 -0.00196 62 2S -0.01959 0.03093 -0.00747 0.12851 0.00419 63 2PX 0.00333 -0.00748 0.00232 -0.00261 -0.00518 64 2PY 0.06220 -0.12852 0.00259 -0.31517 0.00029 65 2PZ -0.00194 0.00415 -0.00518 -0.00039 0.00448 66 3S 0.00743 0.01043 -0.00699 0.12405 0.00174 67 3PX 0.00123 -0.00547 -0.00955 0.00029 0.00001 68 3PY 0.01339 -0.04076 -0.01499 -0.14739 0.00991 69 3PZ -0.00140 0.00468 0.00255 -0.00430 -0.00657 70 4XX 0.00213 -0.00499 -0.00014 -0.00739 -0.00084 71 4YY -0.00691 0.01194 0.00050 0.00832 -0.00005 72 4ZZ 0.00191 -0.00471 0.00083 -0.00779 -0.00006 73 4XY 0.00027 -0.00034 -0.01106 -0.00012 -0.00061 74 4XZ 0.00003 -0.00021 -0.00041 0.00087 0.00033 75 4YZ -0.00016 0.00014 -0.00058 -0.00013 -0.01102 76 6 C 1S -0.00188 0.00482 -0.00233 0.01008 0.00332 77 2S 0.00452 -0.00915 0.01074 -0.02605 -0.00980 78 2PX 0.00258 -0.01152 0.01517 -0.02638 -0.00895 79 2PY -0.00947 0.01815 -0.00543 0.03533 0.00623 80 2PZ -0.00507 0.01179 -0.01074 0.01527 0.01170 81 3S 0.00063 -0.00690 -0.01493 -0.02630 -0.01128 82 3PX 0.00005 -0.00390 0.01467 -0.01498 -0.00689 83 3PY -0.00297 0.00873 0.02169 0.01261 -0.01257 84 3PZ -0.00497 0.00965 -0.02705 0.01784 0.01018 85 4XX 0.00045 -0.00095 0.00047 -0.00244 -0.00109 86 4YY -0.00142 0.00319 -0.00069 0.00808 0.00084 87 4ZZ 0.00046 -0.00115 0.00134 -0.00239 -0.00022 88 4XY 0.00079 -0.00142 0.00048 -0.00547 -0.00059 89 4XZ -0.00011 0.00021 0.00108 0.00207 -0.00078 90 4YZ -0.00080 0.00154 -0.00075 0.00493 0.00059 91 7 H 1S -0.00076 0.00121 -0.00236 0.00106 0.00145 92 2S -0.00031 0.00002 0.00181 0.00122 -0.00429 93 8 H 1S -0.00724 0.01592 -0.02366 -0.01142 0.02600 94 2S -0.00969 0.02215 -0.04596 -0.01668 0.05317 95 9 H 1S 0.01192 -0.02350 0.02590 0.03151 -0.02255 96 2S 0.01495 -0.02651 0.05280 0.05873 -0.04427 97 10 H 1S -0.05287 0.10266 0.24469 -0.08050 0.06949 98 2S -0.00681 0.02188 0.21797 -0.06589 0.06408 99 11 H 1S 0.00849 -0.02092 -0.02233 -0.02680 -0.00814 100 2S 0.01082 -0.02314 -0.03250 -0.05105 -0.01881 101 12 H 1S -0.00735 0.01455 -0.00327 0.03619 0.00280 102 2S -0.00920 0.01851 -0.01493 0.05934 0.01380 103 13 H 1S 0.00750 -0.01927 0.00768 -0.02963 0.02137 104 2S 0.00828 -0.01896 0.02006 -0.05421 0.03577 105 14 H 1S -0.05232 0.10153 -0.05702 -0.09041 -0.24610 106 2S -0.00563 0.02059 -0.05731 -0.07742 -0.22661 107 15 C 1S -0.00054 0.00085 -0.00145 -0.00079 0.00008 108 2S 0.00146 -0.00316 0.00494 0.00162 -0.00042 109 2PX 0.00150 -0.00258 0.00379 0.00212 0.00053 110 2PY -0.00098 0.00131 -0.00601 -0.00249 -0.00263 111 2PZ -0.00051 0.00143 -0.00241 -0.00040 -0.00197 112 3S 0.00214 -0.00368 0.00726 0.00446 -0.00090 113 3PX -0.00085 0.00244 -0.00254 0.00088 0.00502 114 3PY -0.00014 0.00061 -0.00593 -0.00186 -0.00317 115 3PZ -0.00081 0.00134 -0.00148 -0.00002 0.00105 116 4XX -0.00030 0.00069 -0.00092 0.00011 0.00026 117 4YY 0.00022 -0.00059 0.00083 -0.00006 -0.00003 118 4ZZ -0.00011 0.00020 -0.00015 -0.00007 -0.00029 119 4XY -0.00013 -0.00007 0.00021 0.00007 0.00022 120 4XZ -0.00006 0.00001 -0.00004 -0.00004 0.00048 121 4YZ -0.00009 0.00026 0.00002 0.00008 -0.00009 122 16 C 1S -0.00252 0.00388 -0.00833 -0.00135 -0.00374 123 2S 0.00480 -0.00790 0.01839 0.00289 0.00643 124 2PX 0.00742 -0.02077 0.02875 0.00193 0.00451 125 2PY -0.00329 0.00691 -0.01257 -0.00483 -0.00858 126 2PZ 0.00118 -0.00214 0.00752 -0.00437 -0.00897 127 3S 0.00751 -0.01862 0.03651 0.00836 0.02679 128 3PX 0.00620 -0.00786 0.01115 -0.00189 0.00121 129 3PY -0.00413 0.00703 -0.02235 -0.00382 -0.01032 130 3PZ 0.00045 -0.00999 0.01893 -0.00286 -0.00720 131 4XX -0.00102 0.00157 -0.00369 -0.00007 -0.00053 132 4YY 0.00005 -0.00062 0.00094 0.00025 -0.00026 133 4ZZ -0.00016 -0.00009 0.00063 0.00044 0.00031 134 4XY 0.00019 -0.00037 0.00065 -0.00021 -0.00053 135 4XZ 0.00002 -0.00007 -0.00012 0.00013 0.00085 136 4YZ 0.00076 -0.00131 0.00182 -0.00009 0.00048 137 17 C 1S -0.00111 0.00217 -0.00250 0.00146 0.00247 138 2S 0.00181 -0.00414 0.00432 -0.00201 -0.00326 139 2PX 0.00869 -0.01777 0.02088 -0.00592 -0.01049 140 2PY 0.00054 -0.00136 -0.00079 0.00077 0.00034 141 2PZ 0.00636 -0.01399 0.01474 -0.00442 -0.01052 142 3S 0.00591 -0.00784 0.01472 -0.00701 -0.01729 143 3PX 0.00659 -0.01730 0.01932 -0.00217 -0.01183 144 3PY 0.00087 -0.00302 -0.00355 0.00163 -0.00358 145 3PZ 0.00573 -0.00704 0.00955 -0.00872 -0.00538 146 4XX -0.00012 0.00019 -0.00068 0.00028 -0.00014 147 4YY 0.00005 0.00008 0.00046 0.00026 0.00027 148 4ZZ -0.00043 0.00076 -0.00081 0.00015 0.00080 149 4XY -0.00017 0.00072 -0.00117 -0.00033 -0.00008 150 4XZ 0.00013 -0.00013 0.00000 -0.00030 0.00001 151 4YZ -0.00020 0.00039 -0.00086 0.00029 0.00017 152 18 H 1S 0.00011 0.00011 0.00003 -0.00019 -0.00255 153 2S -0.00052 0.00168 -0.00245 -0.00261 -0.00161 154 19 H 1S 0.00421 -0.00921 0.01301 0.00258 0.00493 155 2S 0.00015 -0.00447 -0.00105 -0.00321 -0.01332 156 20 H 1S -0.00055 0.00176 -0.00018 -0.00125 0.00333 157 2S -0.00210 0.00548 -0.00031 -0.00297 0.01127 158 21 H 1S -0.00114 0.00218 -0.00313 0.00017 0.00208 159 2S -0.00344 0.00717 -0.01062 -0.00033 0.00672 160 22 O 1S 0.00015 0.00042 -0.00037 -0.00041 -0.00059 161 2S -0.00021 -0.00070 0.00066 0.00025 0.00108 162 2PX -0.00393 0.00729 -0.00858 0.00459 0.00520 163 2PY 0.00083 0.00074 0.00008 -0.00242 -0.00214 164 2PZ -0.00361 0.00760 -0.00807 0.00167 0.00525 165 3S -0.00063 -0.00499 0.00698 0.00507 0.00339 166 3PX -0.00366 0.00589 -0.00780 0.00547 0.00518 167 3PY 0.00033 0.00159 -0.00074 -0.00191 -0.00125 168 3PZ -0.00369 0.00831 -0.00906 0.00125 0.00448 169 4XX 0.00027 -0.00037 0.00026 -0.00051 -0.00048 170 4YY 0.00008 0.00010 -0.00004 -0.00005 -0.00014 171 4ZZ -0.00004 0.00041 -0.00041 -0.00037 0.00005 172 4XY 0.00015 -0.00024 0.00029 -0.00001 -0.00011 173 4XZ 0.00001 0.00003 0.00002 -0.00014 0.00009 174 4YZ 0.00000 -0.00006 -0.00011 0.00004 -0.00009 175 23 O 1S 0.00044 -0.00157 0.00371 0.00109 0.00111 176 2S -0.00137 0.00300 -0.00679 -0.00234 -0.00124 177 2PX -0.00296 0.01008 -0.01532 -0.00093 -0.00048 178 2PY 0.00165 0.00188 0.00018 0.00206 -0.00205 179 2PZ 0.00004 -0.00152 -0.00340 0.00211 0.00841 180 3S -0.00055 0.01055 -0.02855 -0.00687 -0.01185 181 3PX -0.00206 0.00959 -0.01531 0.00032 -0.00167 182 3PY 0.00172 0.00105 -0.00127 0.00053 -0.00238 183 3PZ -0.00059 -0.00081 -0.00060 0.00217 0.00828 184 4XX 0.00012 -0.00090 0.00191 0.00015 0.00081 185 4YY -0.00010 -0.00042 0.00058 0.00020 0.00036 186 4ZZ -0.00034 -0.00011 0.00008 -0.00015 0.00070 187 4XY -0.00009 0.00065 -0.00087 -0.00031 -0.00007 188 4XZ -0.00013 -0.00010 0.00037 0.00003 0.00006 189 4YZ 0.00005 -0.00045 0.00045 0.00006 0.00042 51 52 53 54 55 51 3S 0.31661 52 3PX -0.01343 0.08894 53 3PY 0.00454 -0.00399 0.08740 54 3PZ 0.01442 -0.00470 0.00054 0.08364 55 4XX 0.00061 0.00655 -0.00340 0.00441 0.00161 56 4YY -0.00513 -0.00060 0.00600 0.00026 -0.00038 57 4ZZ -0.00144 -0.00412 -0.00421 -0.00604 -0.00066 58 4XY -0.00145 -0.00648 0.00089 -0.00022 -0.00053 59 4XZ 0.00055 0.00512 -0.00077 -0.00403 0.00012 60 4YZ 0.00172 -0.00046 -0.00034 -0.00671 -0.00036 61 5 C 1S 0.00743 0.00123 -0.01339 -0.00141 0.00213 62 2S 0.01043 -0.00546 0.04076 0.00469 -0.00499 63 2PX -0.00699 -0.00956 0.01498 0.00257 -0.00014 64 2PY -0.12406 -0.00030 -0.14739 0.00425 0.00739 65 2PZ 0.00171 0.00000 -0.00995 -0.00656 -0.00084 66 3S -0.02347 -0.00318 0.02728 0.00286 -0.00733 67 3PX -0.00318 -0.00936 0.00757 0.00270 -0.00053 68 3PY -0.02728 -0.00758 -0.06679 0.00690 0.00364 69 3PZ 0.00286 0.00269 -0.00692 -0.00628 -0.00072 70 4XX -0.00733 -0.00053 -0.00364 -0.00072 0.00003 71 4YY 0.01334 0.00060 0.00464 -0.00028 -0.00009 72 4ZZ -0.00345 0.00042 -0.00364 0.00061 0.00031 73 4XY -0.00013 -0.00558 0.00026 0.00008 -0.00041 74 4XZ 0.00019 -0.00055 0.00122 0.00054 0.00002 75 4YZ 0.00030 -0.00002 0.00018 -0.00516 -0.00030 76 6 C 1S -0.00250 0.00056 0.00694 -0.00008 0.00016 77 2S -0.01274 0.00525 -0.02183 -0.00678 -0.00041 78 2PX 0.02495 0.01176 -0.01115 -0.00009 0.00365 79 2PY 0.07999 -0.00077 0.05357 0.00807 0.00128 80 2PZ 0.03944 -0.01383 0.01823 0.01469 0.00196 81 3S -0.00944 -0.01044 -0.01954 -0.00763 -0.00068 82 3PX 0.02904 0.00964 -0.00004 -0.00019 0.00403 83 3PY 0.02681 0.01197 0.01613 -0.00304 0.00000 84 3PZ 0.03637 -0.01673 0.01327 0.01047 0.00058 85 4XX -0.00265 -0.00002 -0.00159 -0.00061 -0.00003 86 4YY 0.00575 0.00023 0.00556 0.00032 -0.00010 87 4ZZ -0.00201 0.00032 -0.00155 0.00032 0.00014 88 4XY -0.00198 0.00015 -0.00250 -0.00042 0.00020 89 4XZ 0.00035 0.00028 0.00257 -0.00025 0.00013 90 4YZ 0.00156 -0.00036 0.00195 0.00007 -0.00011 91 7 H 1S 0.00394 -0.00101 0.00013 -0.00072 -0.00012 92 2S 0.00086 0.00221 -0.00083 -0.00433 -0.00076 93 8 H 1S 0.04112 -0.02444 -0.01411 0.01728 0.00073 94 2S 0.05161 -0.03546 -0.01672 0.03123 0.00122 95 9 H 1S -0.07034 0.02243 0.00898 -0.01991 -0.00107 96 2S -0.07135 0.03188 0.01737 -0.02753 -0.00228 97 10 H 1S 0.08698 0.11388 -0.04156 0.02492 0.01312 98 2S 0.00976 0.09997 -0.03171 0.02280 0.01314 99 11 H 1S -0.03329 -0.01772 -0.01206 -0.00087 -0.00159 100 2S -0.03855 -0.02212 -0.01847 -0.00802 -0.00111 101 12 H 1S 0.04866 0.00062 0.03681 0.00267 -0.00016 102 2S 0.05329 -0.00390 0.04916 0.00734 0.00001 103 13 H 1S -0.02030 0.00206 -0.01691 0.01668 0.00167 104 2S -0.01041 0.00787 -0.02235 0.02285 0.00396 105 14 H 1S 0.07881 -0.02312 -0.04110 -0.11026 -0.00782 106 2S -0.00346 -0.02450 -0.03433 -0.09887 -0.00873 107 15 C 1S 0.00408 -0.00122 -0.00091 0.00031 -0.00031 108 2S -0.01164 0.00217 0.00357 -0.00057 0.00073 109 2PX -0.01697 0.00153 0.00550 -0.00191 0.00097 110 2PY 0.00749 -0.00584 -0.00294 -0.00001 -0.00138 111 2PZ 0.00016 -0.00061 -0.00067 -0.00484 -0.00043 112 3S -0.01288 0.00264 0.00542 -0.00071 0.00106 113 3PX 0.00459 -0.00042 -0.00044 0.00326 0.00011 114 3PY -0.00563 -0.00172 -0.00378 -0.00148 -0.00129 115 3PZ 0.00580 0.00013 -0.00114 0.00192 -0.00064 116 4XX 0.00219 0.00009 -0.00032 0.00110 -0.00020 117 4YY -0.00108 -0.00010 0.00016 -0.00035 0.00015 118 4ZZ -0.00025 0.00010 -0.00011 -0.00077 -0.00003 119 4XY 0.00194 -0.00061 0.00048 -0.00010 0.00004 120 4XZ 0.00197 -0.00010 -0.00035 0.00125 -0.00006 121 4YZ -0.00025 0.00042 0.00011 -0.00107 0.00010 122 16 C 1S 0.01272 -0.00698 -0.00303 -0.00322 -0.00136 123 2S -0.02730 0.01248 0.00508 0.00394 0.00219 124 2PX -0.02700 0.00066 0.01966 0.00523 0.00744 125 2PY 0.02356 -0.00632 -0.00940 -0.00968 -0.00215 126 2PZ -0.01478 0.00748 0.00327 -0.01192 0.00482 127 3S -0.03283 0.01724 0.01615 0.01053 0.00463 128 3PX -0.01694 -0.00040 0.01069 0.00267 0.00475 129 3PY 0.01115 -0.00820 -0.00503 -0.00539 -0.00286 130 3PZ -0.01681 0.00773 0.00600 -0.00718 0.00364 131 4XX 0.00053 -0.00120 0.00009 -0.00164 0.00008 132 4YY 0.00010 -0.00021 0.00016 -0.00010 -0.00005 133 4ZZ 0.00097 0.00054 -0.00022 0.00151 -0.00012 134 4XY -0.00252 0.00016 -0.00030 -0.00096 -0.00002 135 4XZ 0.00241 -0.00067 0.00049 -0.00008 0.00026 136 4YZ -0.00406 0.00018 0.00080 0.00020 0.00012 137 17 C 1S 0.00507 -0.00016 0.00059 0.00228 -0.00016 138 2S -0.00646 -0.00019 0.00054 -0.00320 0.00025 139 2PX -0.06639 0.00532 0.00025 -0.01255 0.00239 140 2PY -0.01067 -0.00062 0.00521 0.00324 0.00105 141 2PZ -0.04806 -0.00111 0.00525 -0.01129 0.00074 142 3S -0.02351 0.00234 -0.00615 -0.01199 0.00063 143 3PX -0.04974 0.00344 0.00337 -0.01093 0.00100 144 3PY -0.01821 -0.00168 0.00512 -0.00280 -0.00021 145 3PZ -0.03324 0.00065 -0.00081 -0.00580 0.00097 146 4XX -0.00132 -0.00064 0.00024 -0.00021 -0.00006 147 4YY -0.00051 0.00060 0.00012 -0.00002 0.00007 148 4ZZ 0.00260 -0.00021 -0.00006 0.00076 -0.00007 149 4XY 0.00093 -0.00002 -0.00104 -0.00008 -0.00035 150 4XZ -0.00190 0.00029 -0.00101 -0.00045 -0.00009 151 4YZ 0.00113 -0.00053 -0.00020 0.00033 -0.00034 152 18 H 1S -0.00593 0.00051 0.00054 -0.00587 0.00010 153 2S -0.00470 -0.00074 -0.00161 -0.00808 0.00038 154 19 H 1S -0.02193 0.00374 0.00555 0.01039 -0.00003 155 2S -0.01602 -0.00225 -0.00098 0.00217 -0.00259 156 20 H 1S 0.00835 0.00247 -0.00017 0.00378 0.00117 157 2S 0.02173 0.00375 -0.00075 0.00921 0.00199 158 21 H 1S 0.01395 -0.00033 -0.00267 0.00684 -0.00083 159 2S 0.03203 -0.00213 -0.00669 0.01307 -0.00196 160 22 O 1S -0.00489 0.00123 -0.00170 -0.00039 -0.00012 161 2S 0.01225 -0.00373 0.00436 0.00091 0.00034 162 2PX 0.03589 -0.00293 0.00522 0.00686 -0.00105 163 2PY -0.01185 0.00707 -0.00814 -0.00425 -0.00003 164 2PZ 0.03072 0.00086 -0.00401 0.00183 -0.00118 165 3S 0.01358 -0.00142 0.00753 0.00147 0.00070 166 3PX 0.02873 -0.00211 0.00357 0.00616 -0.00108 167 3PY -0.00689 0.00480 -0.00663 -0.00281 -0.00013 168 3PZ 0.03047 -0.00029 -0.00307 0.00229 -0.00099 169 4XX -0.00159 -0.00004 -0.00025 -0.00035 0.00000 170 4YY 0.00021 -0.00025 0.00046 0.00005 0.00003 171 4ZZ 0.00074 0.00005 -0.00043 0.00006 0.00003 172 4XY -0.00152 0.00009 -0.00002 -0.00013 0.00007 173 4XZ -0.00053 0.00008 -0.00030 0.00008 -0.00001 174 4YZ -0.00006 -0.00024 0.00008 0.00010 -0.00005 175 23 O 1S -0.00155 0.00042 0.00367 -0.00071 0.00051 176 2S -0.00300 0.00191 -0.00816 0.00097 -0.00101 177 2PX 0.01341 0.00448 -0.01166 0.01571 -0.00386 178 2PY -0.03549 0.01304 0.00111 -0.00289 0.00036 179 2PZ 0.03273 -0.00614 -0.00409 0.03341 -0.00241 180 3S 0.01108 -0.01174 -0.01352 -0.00007 -0.00312 181 3PX 0.01574 -0.00003 -0.00815 0.01212 -0.00320 182 3PY -0.02545 0.00761 0.00039 -0.00169 0.00004 183 3PZ 0.02358 -0.00190 -0.00476 0.02471 -0.00227 184 4XX -0.00072 0.00083 0.00053 0.00058 0.00032 185 4YY -0.00274 0.00091 0.00032 -0.00001 0.00003 186 4ZZ -0.00033 0.00005 -0.00009 -0.00031 -0.00004 187 4XY 0.00087 0.00015 -0.00069 0.00047 -0.00017 188 4XZ 0.00093 -0.00011 0.00013 -0.00010 0.00010 189 4YZ 0.00078 -0.00027 0.00010 0.00133 0.00000 56 57 58 59 60 56 4YY 0.00123 57 4ZZ -0.00029 0.00156 58 4XY 0.00020 0.00031 0.00089 59 4XZ -0.00003 -0.00001 -0.00040 0.00065 60 4YZ -0.00016 0.00052 -0.00001 0.00032 0.00095 61 5 C 1S -0.00691 0.00191 -0.00027 0.00003 0.00016 62 2S 0.01194 -0.00471 0.00034 -0.00021 -0.00014 63 2PX 0.00050 0.00084 0.01106 -0.00040 0.00058 64 2PY -0.00832 0.00779 -0.00012 -0.00087 -0.00014 65 2PZ -0.00006 -0.00005 0.00061 0.00033 0.01102 66 3S 0.01334 -0.00345 0.00013 0.00019 -0.00029 67 3PX 0.00060 0.00042 0.00558 -0.00054 0.00002 68 3PY -0.00464 0.00364 0.00026 -0.00122 0.00018 69 3PZ -0.00028 0.00062 -0.00008 0.00054 0.00516 70 4XX -0.00009 0.00031 0.00041 0.00002 0.00030 71 4YY -0.00007 -0.00023 -0.00008 0.00008 0.00007 72 4ZZ -0.00023 0.00014 -0.00029 -0.00004 -0.00041 73 4XY 0.00008 0.00029 0.00073 -0.00033 0.00011 74 4XZ 0.00008 -0.00004 0.00033 -0.00005 -0.00025 75 4YZ -0.00007 0.00041 0.00011 0.00025 0.00079 76 6 C 1S -0.00049 -0.00026 0.00116 -0.00026 -0.00106 77 2S 0.00081 0.00065 -0.00266 0.00086 0.00215 78 2PX -0.00065 -0.00200 -0.00330 0.00015 0.00485 79 2PY -0.00189 -0.00081 0.00360 -0.00083 -0.00279 80 2PZ -0.00247 -0.00116 0.00442 -0.00124 -0.00362 81 3S 0.00049 0.00034 -0.00074 0.00067 0.00238 82 3PX -0.00173 -0.00215 -0.00167 0.00002 0.00205 83 3PY -0.00037 0.00033 -0.00002 0.00076 -0.00053 84 3PZ -0.00042 -0.00125 0.00246 -0.00127 -0.00114 85 4XX 0.00006 0.00010 0.00019 0.00006 0.00022 86 4YY 0.00009 -0.00023 0.00017 -0.00006 -0.00012 87 4ZZ -0.00005 0.00001 -0.00019 0.00004 -0.00025 88 4XY -0.00026 0.00012 0.00005 0.00001 -0.00011 89 4XZ -0.00024 -0.00004 0.00006 0.00006 -0.00007 90 4YZ 0.00023 -0.00014 -0.00017 -0.00001 0.00011 91 7 H 1S -0.00007 0.00081 -0.00086 -0.00019 0.00072 92 2S -0.00031 0.00188 -0.00188 -0.00024 0.00174 93 8 H 1S 0.00006 -0.00217 0.00056 0.00042 -0.00069 94 2S -0.00009 -0.00316 0.00134 -0.00063 -0.00166 95 9 H 1S 0.00654 -0.00226 0.00353 0.00070 -0.00328 96 2S 0.00714 -0.00258 0.00143 0.00284 -0.00149 97 10 H 1S -0.00578 -0.00706 -0.00990 0.00625 -0.00220 98 2S -0.00444 -0.00742 -0.00889 0.00503 -0.00252 99 11 H 1S 0.00270 0.00161 0.00756 -0.00077 0.00233 100 2S -0.00044 0.00325 0.00705 -0.00066 0.00265 101 12 H 1S -0.00012 -0.00079 0.00163 -0.00031 -0.00123 102 2S 0.00026 -0.00199 0.00254 -0.00110 -0.00177 103 13 H 1S 0.00191 -0.00098 -0.00207 -0.00076 -0.00760 104 2S -0.00144 -0.00103 -0.00259 -0.00071 -0.00746 105 14 H 1S -0.00511 0.01314 0.00170 0.00471 0.01046 106 2S -0.00338 0.01365 0.00232 0.00364 0.00945 107 15 C 1S 0.00000 0.00011 -0.00001 -0.00012 0.00000 108 2S -0.00023 -0.00036 0.00000 0.00023 0.00009 109 2PX -0.00021 -0.00065 0.00000 0.00023 0.00020 110 2PY 0.00013 0.00087 0.00032 -0.00014 0.00001 111 2PZ 0.00010 0.00016 0.00004 -0.00011 0.00009 112 3S -0.00024 -0.00076 0.00002 0.00033 0.00014 113 3PX 0.00020 -0.00032 0.00003 -0.00014 0.00003 114 3PY 0.00032 0.00110 0.00037 -0.00001 0.00000 115 3PZ 0.00019 0.00051 -0.00001 -0.00010 -0.00010 116 4XX 0.00009 0.00017 0.00000 -0.00003 -0.00004 117 4YY -0.00006 -0.00011 -0.00001 0.00003 0.00001 118 4ZZ 0.00001 -0.00001 0.00001 -0.00002 0.00002 119 4XY -0.00004 -0.00009 -0.00002 -0.00003 0.00001 120 4XZ 0.00001 0.00008 -0.00001 -0.00001 -0.00004 121 4YZ -0.00003 -0.00009 0.00000 -0.00001 0.00003 122 16 C 1S 0.00003 0.00050 0.00038 -0.00042 0.00008 123 2S -0.00022 -0.00107 -0.00071 0.00107 -0.00035 124 2PX -0.00283 -0.00457 -0.00066 0.00080 0.00036 125 2PY 0.00071 0.00135 0.00040 -0.00036 -0.00022 126 2PZ -0.00169 -0.00251 -0.00003 -0.00008 0.00084 127 3S -0.00125 -0.00270 -0.00136 0.00062 -0.00098 128 3PX -0.00209 -0.00276 -0.00007 0.00061 0.00028 129 3PY 0.00033 0.00257 0.00068 -0.00055 0.00030 130 3PZ -0.00131 -0.00178 -0.00051 0.00031 0.00062 131 4XX -0.00006 -0.00011 0.00012 -0.00013 0.00010 132 4YY 0.00005 0.00000 -0.00001 0.00004 -0.00003 133 4ZZ 0.00008 0.00012 -0.00004 0.00001 -0.00002 134 4XY -0.00005 0.00006 -0.00003 0.00005 0.00003 135 4XZ -0.00009 -0.00026 0.00001 -0.00010 0.00002 136 4YZ -0.00007 -0.00005 -0.00007 0.00011 -0.00001 137 17 C 1S 0.00001 -0.00016 0.00002 -0.00023 -0.00005 138 2S -0.00008 0.00035 0.00012 0.00039 0.00009 139 2PX -0.00133 -0.00044 -0.00015 0.00156 0.00041 140 2PY -0.00075 -0.00031 0.00039 -0.00014 0.00071 141 2PZ -0.00048 -0.00004 -0.00053 0.00103 0.00021 142 3S -0.00002 -0.00020 0.00068 0.00133 0.00091 143 3PX -0.00068 0.00017 -0.00054 0.00122 0.00033 144 3PY -0.00047 0.00081 0.00060 0.00003 0.00057 145 3PZ -0.00066 -0.00019 0.00011 0.00086 0.00004 146 4XX 0.00003 -0.00002 -0.00007 -0.00001 0.00002 147 4YY -0.00001 -0.00004 0.00001 0.00003 -0.00003 148 4ZZ 0.00001 0.00003 0.00004 -0.00007 -0.00001 149 4XY 0.00013 0.00023 0.00004 -0.00002 -0.00005 150 4XZ 0.00005 0.00006 0.00000 0.00002 0.00000 151 4YZ 0.00013 0.00018 -0.00001 -0.00001 -0.00007 152 18 H 1S -0.00005 -0.00019 0.00003 0.00000 0.00018 153 2S -0.00008 -0.00057 0.00004 -0.00012 0.00031 154 19 H 1S 0.00008 0.00030 -0.00049 0.00093 -0.00025 155 2S 0.00051 0.00254 0.00004 0.00077 0.00041 156 20 H 1S -0.00054 -0.00040 0.00033 -0.00018 0.00017 157 2S -0.00065 -0.00129 -0.00003 -0.00048 -0.00043 158 21 H 1S 0.00030 0.00070 0.00000 -0.00015 -0.00026 159 2S 0.00080 0.00139 0.00004 -0.00051 -0.00047 160 22 O 1S 0.00003 0.00011 0.00017 0.00006 0.00003 161 2S -0.00012 -0.00034 -0.00034 -0.00013 0.00002 162 2PX 0.00047 0.00047 -0.00025 -0.00064 -0.00013 163 2PY 0.00019 0.00049 0.00005 0.00020 -0.00009 164 2PZ 0.00025 0.00073 0.00016 -0.00038 -0.00034 165 3S -0.00016 -0.00058 -0.00126 -0.00016 -0.00041 166 3PX 0.00051 0.00048 -0.00023 -0.00058 -0.00025 167 3PY 0.00027 0.00030 0.00013 0.00013 -0.00005 168 3PZ 0.00025 0.00052 0.00030 -0.00046 -0.00017 169 4XX -0.00003 0.00005 0.00004 0.00004 0.00003 170 4YY -0.00003 -0.00003 0.00002 0.00001 0.00003 171 4ZZ 0.00000 -0.00004 0.00003 -0.00002 0.00004 172 4XY -0.00004 -0.00004 0.00002 0.00002 0.00001 173 4XZ 0.00001 0.00001 0.00001 0.00001 -0.00001 174 4YZ 0.00003 0.00001 -0.00001 -0.00001 -0.00001 175 23 O 1S -0.00008 -0.00048 -0.00014 0.00004 0.00009 176 2S 0.00029 0.00113 0.00024 0.00002 -0.00023 177 2PX 0.00161 0.00363 0.00018 -0.00019 -0.00050 178 2PY 0.00047 0.00057 0.00002 0.00045 0.00027 179 2PZ 0.00108 0.00235 -0.00008 -0.00013 -0.00117 180 3S 0.00022 0.00269 0.00112 -0.00008 -0.00005 181 3PX 0.00123 0.00273 0.00027 -0.00015 -0.00031 182 3PY 0.00027 0.00060 0.00008 0.00037 0.00016 183 3PZ 0.00116 0.00196 -0.00018 -0.00011 -0.00101 184 4XX -0.00008 -0.00019 -0.00006 0.00002 -0.00002 185 4YY 0.00004 0.00003 -0.00001 0.00002 -0.00002 186 4ZZ 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 187 4XY 0.00006 0.00016 0.00001 -0.00001 -0.00002 188 4XZ -0.00002 -0.00010 -0.00001 -0.00002 0.00002 189 4YZ -0.00001 0.00003 -0.00002 0.00000 -0.00003 61 62 63 64 65 61 5 C 1S 2.05093 62 2S -0.05356 0.30675 63 2PX -0.00216 0.00247 0.39946 64 2PY -0.00197 0.00049 0.00273 0.38112 65 2PZ 0.00106 -0.00015 0.00826 -0.00399 0.40015 66 3S -0.18821 0.28344 -0.02740 -0.00449 0.02950 67 3PX 0.00084 0.00408 0.18488 0.00135 -0.00022 68 3PY 0.00045 0.00297 0.00883 0.17478 -0.00087 69 3PZ 0.00065 -0.00479 -0.00273 -0.00166 0.17902 70 4XX -0.01716 -0.00165 0.01423 0.00838 0.01104 71 4YY -0.01550 -0.00526 -0.00118 -0.01525 0.00027 72 4ZZ -0.01720 -0.00155 -0.00940 0.01006 -0.01441 73 4XY -0.00095 0.00184 0.01373 0.00047 0.00100 74 4XZ -0.00087 0.00221 0.01149 0.00052 -0.00892 75 4YZ 0.00108 -0.00202 0.00121 -0.00054 0.01458 76 6 C 1S 0.01244 -0.02396 0.04791 -0.02374 -0.04591 77 2S -0.02357 0.03949 -0.10350 0.04947 0.09404 78 2PX -0.03608 0.07422 -0.10587 0.08844 0.13906 79 2PY 0.02997 -0.05500 0.09324 -0.03184 -0.08287 80 2PZ 0.04415 -0.09015 0.15610 -0.07088 -0.13089 81 3S 0.00108 0.01380 -0.06882 0.03173 0.09339 82 3PX -0.00170 0.01260 -0.04391 0.03957 0.03898 83 3PY 0.00483 -0.01501 0.00852 -0.01130 -0.01734 84 3PZ 0.00524 -0.01805 0.05917 -0.02974 -0.04186 85 4XX -0.00217 0.00325 0.00835 0.00374 0.00582 86 4YY 0.00156 -0.00345 0.00282 -0.00944 -0.00290 87 4ZZ -0.00143 0.00169 -0.00375 0.00316 -0.00993 88 4XY 0.00238 -0.00462 0.00337 0.00344 -0.00553 89 4XZ 0.00437 -0.00809 0.00315 -0.00565 -0.00345 90 4YZ -0.00280 0.00538 -0.00632 -0.00256 0.00441 91 7 H 1S -0.00724 0.01592 -0.02367 0.01141 0.02600 92 2S -0.00969 0.02215 -0.04597 0.01667 0.05316 93 8 H 1S -0.00076 0.00122 -0.00236 -0.00106 0.00145 94 2S -0.00031 0.00002 0.00181 -0.00123 -0.00429 95 9 H 1S -0.00735 0.01455 -0.00327 -0.03619 0.00279 96 2S -0.00920 0.01851 -0.01493 -0.05935 0.01378 97 10 H 1S 0.00849 -0.02092 -0.02233 0.02680 -0.00813 98 2S 0.01082 -0.02314 -0.03249 0.05106 -0.01877 99 11 H 1S -0.05287 0.10266 0.24468 0.08046 0.06960 100 2S -0.00681 0.02188 0.21795 0.06585 0.06417 101 12 H 1S 0.01192 -0.02350 0.02591 -0.03151 -0.02254 102 2S 0.01495 -0.02651 0.05281 -0.05872 -0.04426 103 13 H 1S -0.05232 0.10153 -0.05692 0.09049 -0.24609 104 2S -0.00563 0.02059 -0.05722 0.07750 -0.22660 105 14 H 1S 0.00750 -0.01927 0.00769 0.02962 0.02139 106 2S 0.00827 -0.01896 0.02008 0.05419 0.03579 107 15 C 1S -0.00054 0.00085 -0.00145 0.00079 0.00008 108 2S 0.00146 -0.00316 0.00494 -0.00162 -0.00043 109 2PX 0.00150 -0.00258 0.00379 -0.00213 0.00052 110 2PY 0.00098 -0.00132 0.00601 -0.00249 0.00262 111 2PZ -0.00051 0.00143 -0.00241 0.00040 -0.00197 112 3S 0.00214 -0.00368 0.00726 -0.00447 -0.00090 113 3PX -0.00085 0.00244 -0.00254 -0.00088 0.00502 114 3PY 0.00014 -0.00061 0.00593 -0.00186 0.00317 115 3PZ -0.00081 0.00134 -0.00148 0.00003 0.00104 116 4XX -0.00030 0.00069 -0.00092 -0.00011 0.00026 117 4YY 0.00022 -0.00059 0.00083 0.00006 -0.00003 118 4ZZ -0.00011 0.00020 -0.00015 0.00007 -0.00029 119 4XY 0.00013 0.00007 -0.00021 0.00007 -0.00022 120 4XZ -0.00006 0.00001 -0.00004 0.00004 0.00048 121 4YZ 0.00009 -0.00026 -0.00002 0.00008 0.00009 122 16 C 1S -0.00111 0.00217 -0.00249 -0.00146 0.00247 123 2S 0.00181 -0.00414 0.00431 0.00201 -0.00326 124 2PX 0.00869 -0.01776 0.02088 0.00592 -0.01050 125 2PY -0.00054 0.00136 0.00079 0.00078 -0.00034 126 2PZ 0.00636 -0.01399 0.01474 0.00442 -0.01052 127 3S 0.00590 -0.00783 0.01472 0.00700 -0.01729 128 3PX 0.00658 -0.01730 0.01932 0.00217 -0.01182 129 3PY -0.00087 0.00302 0.00355 0.00163 0.00358 130 3PZ 0.00574 -0.00704 0.00955 0.00872 -0.00538 131 4XX -0.00012 0.00019 -0.00068 -0.00028 -0.00014 132 4YY 0.00005 0.00008 0.00046 -0.00026 0.00027 133 4ZZ -0.00043 0.00076 -0.00081 -0.00015 0.00080 134 4XY 0.00017 -0.00072 0.00117 -0.00033 0.00008 135 4XZ 0.00013 -0.00013 -0.00001 0.00030 0.00001 136 4YZ 0.00020 -0.00039 0.00086 0.00029 -0.00017 137 17 C 1S -0.00252 0.00388 -0.00833 0.00134 -0.00374 138 2S 0.00480 -0.00790 0.01838 -0.00288 0.00642 139 2PX 0.00742 -0.02077 0.02875 -0.00193 0.00451 140 2PY 0.00329 -0.00691 0.01257 -0.00484 0.00858 141 2PZ 0.00118 -0.00214 0.00753 0.00437 -0.00896 142 3S 0.00752 -0.01862 0.03650 -0.00836 0.02678 143 3PX 0.00620 -0.00786 0.01116 0.00189 0.00121 144 3PY 0.00413 -0.00703 0.02234 -0.00381 0.01032 145 3PZ 0.00045 -0.00999 0.01893 0.00287 -0.00721 146 4XX -0.00102 0.00157 -0.00369 0.00007 -0.00053 147 4YY 0.00005 -0.00062 0.00094 -0.00025 -0.00026 148 4ZZ -0.00016 -0.00010 0.00063 -0.00044 0.00031 149 4XY -0.00019 0.00037 -0.00065 -0.00021 0.00053 150 4XZ 0.00002 -0.00007 -0.00012 -0.00013 0.00085 151 4YZ -0.00076 0.00131 -0.00182 -0.00009 -0.00048 152 18 H 1S 0.00011 0.00011 0.00003 0.00019 -0.00255 153 2S -0.00052 0.00168 -0.00245 0.00261 -0.00161 154 19 H 1S -0.00055 0.00176 -0.00018 0.00124 0.00333 155 2S -0.00210 0.00548 -0.00031 0.00297 0.01127 156 20 H 1S 0.00421 -0.00920 0.01301 -0.00258 0.00493 157 2S 0.00015 -0.00447 -0.00105 0.00321 -0.01333 158 21 H 1S -0.00114 0.00218 -0.00313 -0.00017 0.00208 159 2S -0.00345 0.00717 -0.01062 0.00033 0.00672 160 22 O 1S 0.00044 -0.00157 0.00371 -0.00109 0.00111 161 2S -0.00137 0.00300 -0.00679 0.00234 -0.00124 162 2PX -0.00296 0.01007 -0.01532 0.00093 -0.00048 163 2PY -0.00165 -0.00188 -0.00018 0.00206 0.00205 164 2PZ 0.00003 -0.00152 -0.00341 -0.00210 0.00841 165 3S -0.00054 0.01055 -0.02854 0.00687 -0.01185 166 3PX -0.00206 0.00958 -0.01531 -0.00032 -0.00167 167 3PY -0.00172 -0.00105 0.00127 0.00054 0.00238 168 3PZ -0.00059 -0.00081 -0.00060 -0.00217 0.00828 169 4XX 0.00012 -0.00090 0.00191 -0.00015 0.00081 170 4YY -0.00010 -0.00042 0.00058 -0.00020 0.00036 171 4ZZ -0.00034 -0.00011 0.00008 0.00015 0.00070 172 4XY 0.00009 -0.00065 0.00087 -0.00031 0.00007 173 4XZ -0.00013 -0.00010 0.00037 -0.00003 0.00006 174 4YZ -0.00005 0.00045 -0.00045 0.00006 -0.00042 175 23 O 1S 0.00015 0.00042 -0.00037 0.00041 -0.00059 176 2S -0.00020 -0.00070 0.00066 -0.00025 0.00108 177 2PX -0.00393 0.00729 -0.00858 -0.00458 0.00520 178 2PY -0.00083 -0.00074 -0.00008 -0.00242 0.00214 179 2PZ -0.00361 0.00759 -0.00808 -0.00167 0.00525 180 3S -0.00062 -0.00499 0.00698 -0.00506 0.00339 181 3PX -0.00366 0.00588 -0.00780 -0.00547 0.00518 182 3PY -0.00033 -0.00159 0.00074 -0.00191 0.00125 183 3PZ -0.00369 0.00831 -0.00906 -0.00125 0.00447 184 4XX 0.00027 -0.00037 0.00026 0.00051 -0.00048 185 4YY 0.00008 0.00010 -0.00004 0.00005 -0.00014 186 4ZZ -0.00004 0.00041 -0.00041 0.00037 0.00005 187 4XY -0.00015 0.00024 -0.00029 -0.00001 0.00011 188 4XZ 0.00001 0.00003 0.00002 0.00013 0.00009 189 4YZ 0.00000 0.00006 0.00011 0.00004 0.00009 66 67 68 69 70 66 3S 0.31661 67 3PX -0.01344 0.08895 68 3PY -0.00453 0.00399 0.08740 69 3PZ 0.01442 -0.00470 -0.00053 0.08364 70 4XX 0.00061 0.00654 0.00339 0.00441 0.00161 71 4YY -0.00513 -0.00060 -0.00600 0.00025 -0.00038 72 4ZZ -0.00144 -0.00411 0.00421 -0.00604 -0.00066 73 4XY 0.00145 0.00647 0.00089 0.00022 0.00053 74 4XZ 0.00055 0.00513 0.00077 -0.00402 0.00012 75 4YZ -0.00172 0.00046 -0.00034 0.00672 0.00036 76 6 C 1S 0.00574 0.00940 -0.00508 -0.00844 -0.00124 77 2S 0.02216 -0.03227 0.00884 0.03020 0.00156 78 2PX 0.05719 -0.05673 0.04981 0.07259 -0.00790 79 2PY -0.11777 0.04712 0.00332 -0.04274 -0.00282 80 2PZ -0.11980 0.07740 -0.03348 -0.05935 -0.00508 81 3S -0.00960 -0.01393 0.00117 0.02437 0.00363 82 3PX -0.01344 -0.02375 0.02541 0.02247 -0.00668 83 3PY -0.02718 0.00356 -0.00174 -0.00470 -0.00209 84 3PZ -0.03145 0.02816 -0.00868 -0.01694 -0.00403 85 4XX 0.00542 0.00302 0.00205 0.00314 0.00072 86 4YY -0.00724 0.00228 -0.00365 -0.00214 -0.00025 87 4ZZ 0.00263 -0.00258 0.00115 -0.00367 -0.00050 88 4XY -0.00421 0.00160 0.00156 -0.00259 0.00023 89 4XZ -0.01029 0.00109 -0.00311 -0.00117 -0.00024 90 4YZ 0.00641 -0.00361 -0.00078 0.00221 -0.00007 91 7 H 1S 0.04111 -0.02444 0.01411 0.01727 0.00073 92 2S 0.05160 -0.03546 0.01672 0.03122 0.00122 93 8 H 1S 0.00393 -0.00100 -0.00013 -0.00072 -0.00012 94 2S 0.00086 0.00222 0.00083 -0.00434 -0.00076 95 9 H 1S 0.04866 0.00061 -0.03681 0.00265 -0.00016 96 2S 0.05328 -0.00391 -0.04916 0.00732 0.00001 97 10 H 1S -0.03330 -0.01771 0.01206 -0.00088 -0.00159 98 2S -0.03856 -0.02211 0.01847 -0.00802 -0.00110 99 11 H 1S 0.08698 0.11387 0.04154 0.02498 0.01312 100 2S 0.00976 0.09997 0.03169 0.02284 0.01314 101 12 H 1S -0.07034 0.02244 -0.00897 -0.01990 -0.00107 102 2S -0.07134 0.03189 -0.01736 -0.02752 -0.00228 103 13 H 1S 0.07881 -0.02308 0.04113 -0.11026 -0.00783 104 2S -0.00344 -0.02446 0.03436 -0.09887 -0.00873 105 14 H 1S -0.02028 0.00205 0.01691 0.01670 0.00168 106 2S -0.01039 0.00787 0.02234 0.02287 0.00396 107 15 C 1S 0.00408 -0.00122 0.00091 0.00032 -0.00031 108 2S -0.01164 0.00217 -0.00357 -0.00058 0.00073 109 2PX -0.01698 0.00153 -0.00551 -0.00192 0.00097 110 2PY -0.00750 0.00584 -0.00294 0.00001 0.00138 111 2PZ 0.00015 -0.00060 0.00067 -0.00484 -0.00043 112 3S -0.01289 0.00265 -0.00542 -0.00071 0.00106 113 3PX 0.00460 -0.00042 0.00044 0.00325 0.00011 114 3PY 0.00563 0.00172 -0.00378 0.00148 0.00129 115 3PZ 0.00581 0.00012 0.00114 0.00192 -0.00064 116 4XX 0.00219 0.00008 0.00031 0.00111 -0.00020 117 4YY -0.00108 -0.00010 -0.00016 -0.00035 0.00015 118 4ZZ -0.00025 0.00010 0.00011 -0.00077 -0.00003 119 4XY -0.00194 0.00061 0.00048 0.00010 -0.00004 120 4XZ 0.00198 -0.00010 0.00035 0.00125 -0.00006 121 4YZ 0.00025 -0.00042 0.00011 0.00107 -0.00010 122 16 C 1S 0.00506 -0.00016 -0.00059 0.00228 -0.00015 123 2S -0.00646 -0.00019 -0.00054 -0.00321 0.00025 124 2PX -0.06641 0.00534 -0.00025 -0.01257 0.00239 125 2PY 0.01066 0.00063 0.00522 -0.00323 -0.00105 126 2PZ -0.04808 -0.00110 -0.00526 -0.01130 0.00074 127 3S -0.02351 0.00235 0.00615 -0.01200 0.00063 128 3PX -0.04975 0.00345 -0.00337 -0.01094 0.00100 129 3PY 0.01821 0.00167 0.00513 0.00281 0.00021 130 3PZ -0.03325 0.00066 0.00081 -0.00581 0.00096 131 4XX -0.00132 -0.00064 -0.00024 -0.00021 -0.00006 132 4YY -0.00051 0.00060 -0.00012 -0.00002 0.00007 133 4ZZ 0.00260 -0.00021 0.00006 0.00076 -0.00007 134 4XY -0.00093 0.00002 -0.00104 0.00008 0.00035 135 4XZ -0.00191 0.00029 0.00101 -0.00045 -0.00009 136 4YZ -0.00113 0.00053 -0.00020 -0.00033 0.00034 137 17 C 1S 0.01272 -0.00698 0.00303 -0.00322 -0.00136 138 2S -0.02731 0.01247 -0.00508 0.00393 0.00219 139 2PX -0.02702 0.00067 -0.01965 0.00521 0.00744 140 2PY -0.02354 0.00632 -0.00941 0.00968 0.00215 141 2PZ -0.01481 0.00750 -0.00327 -0.01192 0.00482 142 3S -0.03285 0.01725 -0.01615 0.01052 0.00463 143 3PX -0.01696 -0.00039 -0.01069 0.00266 0.00475 144 3PY -0.01115 0.00820 -0.00503 0.00539 0.00286 145 3PZ -0.01682 0.00773 -0.00600 -0.00719 0.00364 146 4XX 0.00053 -0.00120 -0.00009 -0.00164 0.00008 147 4YY 0.00010 -0.00021 -0.00016 -0.00010 -0.00005 148 4ZZ 0.00097 0.00054 0.00021 0.00151 -0.00012 149 4XY 0.00252 -0.00016 -0.00030 0.00096 0.00002 150 4XZ 0.00241 -0.00067 -0.00049 -0.00008 0.00026 151 4YZ 0.00406 -0.00018 0.00080 -0.00020 -0.00012 152 18 H 1S -0.00594 0.00052 -0.00054 -0.00587 0.00010 153 2S -0.00471 -0.00072 0.00162 -0.00809 0.00038 154 19 H 1S 0.00836 0.00246 0.00016 0.00378 0.00117 155 2S 0.02174 0.00374 0.00075 0.00922 0.00199 156 20 H 1S -0.02191 0.00374 -0.00556 0.01038 -0.00003 157 2S -0.01600 -0.00226 0.00098 0.00217 -0.00259 158 21 H 1S 0.01396 -0.00034 0.00267 0.00685 -0.00083 159 2S 0.03206 -0.00215 0.00669 0.01309 -0.00196 160 22 O 1S -0.00155 0.00042 -0.00367 -0.00071 0.00051 161 2S -0.00300 0.00191 0.00816 0.00098 -0.00101 162 2PX 0.01345 0.00445 0.01165 0.01573 -0.00387 163 2PY 0.03549 -0.01304 0.00112 0.00289 -0.00036 164 2PZ 0.03277 -0.00617 0.00409 0.03342 -0.00241 165 3S 0.01108 -0.01174 0.01352 -0.00006 -0.00312 166 3PX 0.01576 -0.00005 0.00814 0.01214 -0.00320 167 3PY 0.02545 -0.00761 0.00040 0.00169 -0.00004 168 3PZ 0.02361 -0.00192 0.00476 0.02472 -0.00227 169 4XX -0.00072 0.00083 -0.00053 0.00058 0.00032 170 4YY -0.00274 0.00091 -0.00032 -0.00001 0.00003 171 4ZZ -0.00033 0.00005 0.00009 -0.00031 -0.00004 172 4XY -0.00088 -0.00015 -0.00069 -0.00047 0.00017 173 4XZ 0.00093 -0.00011 -0.00013 -0.00010 0.00010 174 4YZ -0.00078 0.00027 0.00010 -0.00133 0.00000 175 23 O 1S -0.00489 0.00124 0.00170 -0.00039 -0.00013 176 2S 0.01225 -0.00373 -0.00436 0.00091 0.00034 177 2PX 0.03591 -0.00296 -0.00522 0.00688 -0.00105 178 2PY 0.01186 -0.00708 -0.00815 0.00425 0.00003 179 2PZ 0.03074 0.00084 0.00401 0.00184 -0.00118 180 3S 0.01358 -0.00142 -0.00753 0.00147 0.00070 181 3PX 0.02874 -0.00213 -0.00357 0.00617 -0.00108 182 3PY 0.00690 -0.00480 -0.00664 0.00280 0.00013 183 3PZ 0.03049 -0.00031 0.00307 0.00230 -0.00099 184 4XX -0.00159 -0.00004 0.00025 -0.00035 0.00000 185 4YY 0.00021 -0.00025 -0.00046 0.00005 0.00003 186 4ZZ 0.00074 0.00005 0.00043 0.00006 0.00003 187 4XY 0.00152 -0.00010 -0.00002 0.00013 -0.00007 188 4XZ -0.00053 0.00008 0.00030 0.00008 -0.00001 189 4YZ 0.00006 0.00024 0.00008 -0.00010 0.00005 71 72 73 74 75 71 4YY 0.00123 72 4ZZ -0.00029 0.00156 73 4XY -0.00020 -0.00031 0.00089 74 4XZ -0.00003 -0.00001 0.00040 0.00065 75 4YZ 0.00016 -0.00052 -0.00001 -0.00032 0.00095 76 6 C 1S 0.00066 -0.00153 0.00307 0.00456 -0.00296 77 2S -0.00218 0.00225 -0.00570 -0.00898 0.00534 78 2PX -0.00160 0.00636 -0.00321 -0.00380 0.00633 79 2PY 0.00988 -0.00273 -0.00243 0.00623 0.00254 80 2PZ 0.00164 0.00848 0.00650 0.00419 -0.00393 81 3S -0.00155 -0.00028 -0.00384 -0.00794 0.00518 82 3PX 0.00045 0.00567 -0.00178 -0.00103 0.00284 83 3PY 0.00350 -0.00006 -0.00226 0.00120 0.00179 84 3PZ 0.00122 0.00431 0.00329 0.00202 -0.00106 85 4XX -0.00030 -0.00057 0.00043 0.00031 0.00007 86 4YY 0.00084 -0.00041 -0.00024 0.00014 0.00018 87 4ZZ -0.00035 0.00080 0.00003 0.00018 -0.00051 88 4XY -0.00017 0.00011 0.00014 0.00017 -0.00025 89 4XZ 0.00032 0.00005 0.00001 0.00018 0.00001 90 4YZ 0.00012 -0.00032 -0.00019 -0.00010 0.00011 91 7 H 1S 0.00006 -0.00217 -0.00056 0.00043 0.00069 92 2S -0.00009 -0.00316 -0.00134 -0.00063 0.00166 93 8 H 1S -0.00007 0.00081 0.00086 -0.00019 -0.00072 94 2S -0.00031 0.00187 0.00188 -0.00024 -0.00174 95 9 H 1S -0.00012 -0.00079 -0.00162 -0.00031 0.00123 96 2S 0.00025 -0.00199 -0.00254 -0.00110 0.00178 97 10 H 1S 0.00270 0.00160 -0.00756 -0.00078 -0.00233 98 2S -0.00043 0.00324 -0.00705 -0.00067 -0.00265 99 11 H 1S -0.00578 -0.00705 0.00990 0.00627 0.00221 100 2S -0.00444 -0.00741 0.00888 0.00504 0.00252 101 12 H 1S 0.00654 -0.00226 -0.00353 0.00070 0.00328 102 2S 0.00714 -0.00258 -0.00143 0.00284 0.00149 103 13 H 1S -0.00511 0.01314 -0.00169 0.00470 -0.01047 104 2S -0.00337 0.01364 -0.00232 0.00363 -0.00946 105 14 H 1S 0.00190 -0.00097 0.00208 -0.00076 0.00760 106 2S -0.00145 -0.00102 0.00260 -0.00070 0.00746 107 15 C 1S 0.00000 0.00011 0.00001 -0.00012 0.00000 108 2S -0.00023 -0.00036 0.00000 0.00023 -0.00009 109 2PX -0.00021 -0.00065 0.00000 0.00023 -0.00020 110 2PY -0.00013 -0.00087 0.00032 0.00014 0.00001 111 2PZ 0.00010 0.00016 -0.00004 -0.00011 -0.00009 112 3S -0.00024 -0.00076 -0.00002 0.00033 -0.00014 113 3PX 0.00020 -0.00032 -0.00003 -0.00014 -0.00003 114 3PY -0.00032 -0.00110 0.00037 0.00001 0.00000 115 3PZ 0.00019 0.00051 0.00001 -0.00010 0.00010 116 4XX 0.00009 0.00017 0.00000 -0.00003 0.00004 117 4YY -0.00006 -0.00011 0.00001 0.00003 -0.00001 118 4ZZ 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 119 4XY 0.00004 0.00009 -0.00002 0.00003 0.00001 120 4XZ 0.00001 0.00008 0.00001 -0.00001 0.00004 121 4YZ 0.00003 0.00009 0.00000 0.00001 0.00003 122 16 C 1S 0.00001 -0.00016 -0.00002 -0.00023 0.00005 123 2S -0.00008 0.00035 -0.00012 0.00039 -0.00009 124 2PX -0.00133 -0.00044 0.00015 0.00156 -0.00041 125 2PY 0.00075 0.00031 0.00039 0.00014 0.00071 126 2PZ -0.00048 -0.00004 0.00053 0.00103 -0.00021 127 3S -0.00002 -0.00020 -0.00068 0.00133 -0.00091 128 3PX -0.00067 0.00017 0.00054 0.00122 -0.00033 129 3PY 0.00047 -0.00081 0.00060 -0.00003 0.00057 130 3PZ -0.00066 -0.00019 -0.00011 0.00086 -0.00004 131 4XX 0.00003 -0.00002 0.00007 -0.00001 -0.00002 132 4YY -0.00001 -0.00003 -0.00001 0.00003 0.00003 133 4ZZ 0.00001 0.00003 -0.00004 -0.00007 0.00001 134 4XY -0.00013 -0.00023 0.00004 0.00002 -0.00005 135 4XZ 0.00005 0.00006 0.00000 0.00002 0.00000 136 4YZ -0.00013 -0.00018 -0.00001 0.00002 -0.00007 137 17 C 1S 0.00003 0.00050 -0.00038 -0.00042 -0.00008 138 2S -0.00022 -0.00107 0.00071 0.00107 0.00035 139 2PX -0.00284 -0.00457 0.00066 0.00081 -0.00036 140 2PY -0.00071 -0.00135 0.00040 0.00036 -0.00022 141 2PZ -0.00169 -0.00251 0.00003 -0.00008 -0.00084 142 3S -0.00125 -0.00270 0.00136 0.00062 0.00098 143 3PX -0.00209 -0.00276 0.00007 0.00061 -0.00028 144 3PY -0.00033 -0.00257 0.00068 0.00055 0.00030 145 3PZ -0.00131 -0.00177 0.00051 0.00031 -0.00062 146 4XX -0.00006 -0.00011 -0.00012 -0.00013 -0.00010 147 4YY 0.00005 0.00000 0.00001 0.00004 0.00003 148 4ZZ 0.00008 0.00012 0.00004 0.00001 0.00002 149 4XY 0.00005 -0.00006 -0.00003 -0.00005 0.00003 150 4XZ -0.00009 -0.00026 -0.00001 -0.00010 -0.00002 151 4YZ 0.00007 0.00005 -0.00007 -0.00011 -0.00001 152 18 H 1S -0.00005 -0.00019 -0.00003 0.00000 -0.00018 153 2S -0.00008 -0.00058 -0.00004 -0.00012 -0.00031 154 19 H 1S -0.00054 -0.00040 -0.00033 -0.00018 -0.00017 155 2S -0.00065 -0.00129 0.00003 -0.00048 0.00043 156 20 H 1S 0.00008 0.00030 0.00049 0.00093 0.00025 157 2S 0.00051 0.00254 -0.00004 0.00077 -0.00041 158 21 H 1S 0.00030 0.00070 0.00000 -0.00015 0.00026 159 2S 0.00080 0.00139 -0.00004 -0.00051 0.00047 160 22 O 1S -0.00008 -0.00048 0.00014 0.00004 -0.00009 161 2S 0.00029 0.00113 -0.00024 0.00001 0.00023 162 2PX 0.00161 0.00363 -0.00018 -0.00019 0.00050 163 2PY -0.00047 -0.00057 0.00002 -0.00045 0.00027 164 2PZ 0.00108 0.00235 0.00008 -0.00013 0.00117 165 3S 0.00022 0.00269 -0.00112 -0.00009 0.00005 166 3PX 0.00123 0.00273 -0.00027 -0.00016 0.00031 167 3PY -0.00027 -0.00060 0.00008 -0.00037 0.00016 168 3PZ 0.00116 0.00196 0.00018 -0.00011 0.00101 169 4XX -0.00008 -0.00019 0.00006 0.00002 0.00002 170 4YY 0.00004 0.00003 0.00001 0.00002 0.00002 171 4ZZ 0.00002 -0.00001 0.00001 -0.00003 0.00001 172 4XY -0.00006 -0.00016 0.00001 0.00001 -0.00002 173 4XZ -0.00002 -0.00010 0.00001 -0.00002 -0.00002 174 4YZ 0.00001 -0.00003 -0.00002 0.00000 -0.00003 175 23 O 1S 0.00003 0.00011 -0.00017 0.00006 -0.00003 176 2S -0.00012 -0.00034 0.00034 -0.00013 -0.00002 177 2PX 0.00047 0.00047 0.00025 -0.00064 0.00013 178 2PY -0.00019 -0.00049 0.00005 -0.00020 -0.00009 179 2PZ 0.00025 0.00073 -0.00016 -0.00038 0.00034 180 3S -0.00016 -0.00058 0.00126 -0.00016 0.00041 181 3PX 0.00051 0.00048 0.00023 -0.00058 0.00025 182 3PY -0.00027 -0.00030 0.00013 -0.00013 -0.00005 183 3PZ 0.00025 0.00052 -0.00030 -0.00046 0.00017 184 4XX -0.00003 0.00005 -0.00004 0.00004 -0.00003 185 4YY -0.00003 -0.00003 -0.00002 0.00001 -0.00003 186 4ZZ 0.00000 -0.00004 -0.00003 -0.00002 -0.00004 187 4XY 0.00004 0.00004 0.00002 -0.00002 0.00001 188 4XZ 0.00001 0.00001 -0.00001 0.00001 0.00001 189 4YZ -0.00003 -0.00001 -0.00001 0.00001 -0.00001 76 77 78 79 80 76 6 C 1S 2.05494 77 2S -0.06108 0.32600 78 2PX 0.00137 0.00135 0.34896 79 2PY -0.00186 -0.00372 -0.01260 0.41139 80 2PZ -0.00409 0.00570 -0.03323 -0.01966 0.39185 81 3S -0.19678 0.28869 -0.04144 0.00159 0.00460 82 3PX 0.00513 -0.00814 0.20155 0.02642 0.03981 83 3PY 0.00719 0.00824 0.02146 0.13271 -0.01204 84 3PZ 0.00797 -0.01693 0.04362 0.00316 0.16556 85 4XX -0.01165 -0.01268 -0.00007 -0.00550 -0.00826 86 4YY -0.01845 0.00165 -0.00442 0.02175 -0.00237 87 4ZZ -0.01376 -0.00746 0.00382 -0.00996 0.00779 88 4XY 0.00144 -0.00305 -0.00713 -0.00233 0.00297 89 4XZ 0.00268 -0.00572 0.00067 0.00586 0.00628 90 4YZ 0.00106 -0.00231 0.00357 0.00096 -0.01163 91 7 H 1S 0.01303 -0.02811 0.00994 0.00382 -0.04387 92 2S 0.01856 -0.03297 0.02492 -0.00036 -0.09600 93 8 H 1S -0.00745 0.01733 0.00072 -0.01537 0.03355 94 2S -0.01207 0.02472 0.00395 -0.03066 0.06994 95 9 H 1S -0.00248 0.00754 -0.00732 -0.00905 -0.00837 96 2S -0.00361 0.01354 -0.02063 -0.02463 -0.02720 97 10 H 1S -0.00199 0.00840 0.02438 -0.00437 -0.00382 98 2S -0.00265 0.00791 0.03234 -0.01230 -0.00477 99 11 H 1S 0.00784 -0.02317 -0.02371 0.00466 0.01466 100 2S 0.01198 -0.02844 -0.06286 0.00793 0.01756 101 12 H 1S -0.05974 0.11313 -0.03570 0.26354 -0.01520 102 2S -0.01318 0.02654 -0.02585 0.24291 0.00122 103 13 H 1S 0.00836 -0.01923 -0.00782 0.00215 0.03479 104 2S 0.01324 -0.02578 0.00584 0.01064 0.08285 105 14 H 1S -0.00412 0.01081 0.00464 -0.01089 -0.01587 106 2S -0.00540 0.01200 0.00029 -0.02097 -0.02861 107 15 C 1S 0.00027 0.00024 0.00298 0.00030 0.00114 108 2S -0.00037 -0.00033 -0.00788 -0.00138 -0.00188 109 2PX -0.00136 0.00248 -0.01145 -0.00154 -0.00334 110 2PY -0.00231 0.00451 -0.02134 -0.00326 -0.00771 111 2PZ -0.00019 0.00112 0.00274 0.00073 0.00114 112 3S -0.00011 -0.00143 -0.01460 -0.00082 -0.00543 113 3PX -0.00091 0.00222 -0.00299 -0.00133 -0.00394 114 3PY -0.00177 0.00298 -0.02404 -0.00635 -0.01166 115 3PZ 0.00031 -0.00114 0.01039 0.00087 0.00566 116 4XX 0.00038 -0.00037 0.00278 0.00051 0.00110 117 4YY -0.00008 0.00011 -0.00156 -0.00022 -0.00039 118 4ZZ -0.00012 0.00031 -0.00053 -0.00017 -0.00010 119 4XY 0.00018 -0.00052 0.00176 0.00062 0.00084 120 4XZ 0.00032 -0.00043 0.00163 0.00015 0.00077 121 4YZ 0.00046 -0.00087 0.00279 0.00053 0.00119 122 16 C 1S -0.00087 0.00340 -0.00345 -0.00462 -0.00223 123 2S 0.00284 -0.00361 0.00871 0.00685 0.00600 124 2PX 0.00614 -0.01796 0.00239 0.00664 0.00500 125 2PY 0.00131 -0.00281 0.01762 0.01473 0.00876 126 2PZ 0.00598 -0.01530 0.01206 0.00694 0.00835 127 3S -0.00273 -0.01790 0.00114 0.04084 -0.00820 128 3PX 0.00469 -0.01285 0.00854 0.00807 0.02081 129 3PY -0.00257 -0.00144 -0.01041 0.01209 -0.01394 130 3PZ 0.00230 -0.01589 0.00856 0.00736 -0.00722 131 4XX -0.00010 0.00008 0.00067 -0.00035 0.00020 132 4YY 0.00014 -0.00011 -0.00040 0.00009 -0.00049 133 4ZZ -0.00016 0.00093 0.00007 -0.00083 -0.00005 134 4XY -0.00029 0.00009 -0.00546 -0.00217 -0.00308 135 4XZ 0.00012 -0.00031 0.00234 0.00092 0.00171 136 4YZ -0.00042 0.00030 -0.00522 -0.00158 -0.00311 137 17 C 1S -0.00178 0.00203 0.01015 0.00432 0.00361 138 2S 0.00088 -0.01176 -0.01513 -0.00319 -0.00713 139 2PX -0.00337 0.00217 -0.09618 -0.03275 -0.05346 140 2PY 0.00036 -0.00341 -0.02838 -0.01781 -0.01152 141 2PZ -0.00708 0.00896 -0.08499 -0.02217 -0.05581 142 3S 0.01627 -0.00058 -0.03824 -0.03810 0.00095 143 3PX 0.00364 -0.00783 -0.05824 -0.02308 -0.04997 144 3PY -0.00003 -0.00570 -0.03774 0.00624 -0.02708 145 3PZ 0.00155 0.00702 -0.05985 -0.01613 -0.01994 146 4XX -0.00145 0.00260 -0.00449 -0.00217 -0.00488 147 4YY -0.00025 -0.00060 0.00146 0.00225 0.00099 148 4ZZ -0.00002 -0.00077 0.00198 0.00006 0.00252 149 4XY -0.00061 0.00158 -0.00189 0.00082 -0.00154 150 4XZ -0.00108 0.00262 -0.00601 -0.00200 -0.00294 151 4YZ -0.00072 0.00176 -0.00142 0.00062 -0.00120 152 18 H 1S -0.00090 0.00132 -0.00531 -0.00104 -0.00239 153 2S -0.00194 0.00386 -0.01247 -0.00334 -0.00851 154 19 H 1S -0.00232 0.00538 -0.01953 -0.00855 -0.01188 155 2S -0.00405 0.00722 -0.03565 -0.01618 -0.03080 156 20 H 1S 0.00590 -0.01362 0.02038 0.00124 0.02040 157 2S 0.00655 -0.01226 0.04792 0.01064 0.04127 158 21 H 1S 0.00153 -0.00249 0.01279 0.00197 0.00486 159 2S 0.00193 -0.00161 0.02778 0.00339 0.00985 160 22 O 1S -0.00086 0.00338 -0.01008 -0.00120 -0.00238 161 2S 0.00268 -0.00669 0.02196 0.00203 0.00742 162 2PX 0.00889 -0.01757 0.06628 0.01291 0.02473 163 2PY 0.00038 0.00094 -0.00086 -0.00425 -0.00146 164 2PZ 0.00866 -0.01317 0.06208 0.01558 0.02921 165 3S 0.00062 -0.01747 0.05593 0.00874 0.00524 166 3PX 0.00485 -0.01410 0.05226 0.01129 0.01698 167 3PY -0.00011 0.00345 -0.00651 -0.00475 -0.00072 168 3PZ 0.00749 -0.00983 0.05297 0.01508 0.02888 169 4XX -0.00003 0.00044 -0.00442 -0.00134 -0.00169 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 -0.00146 0.00291 0.00133 0.00101 176 2S -0.00038 0.00284 -0.00860 -0.00304 -0.00527 177 2PX -0.00122 0.00717 -0.00222 -0.00519 -0.00201 178 2PY -0.00050 0.00170 -0.00768 -0.00657 -0.00397 179 2PZ -0.00102 0.00620 0.00801 0.00390 0.00418 180 3S 0.00101 0.00705 -0.01490 -0.00945 0.00559 181 3PX -0.00035 0.00720 0.00158 -0.00442 0.00312 182 3PY -0.00003 0.00141 -0.00584 -0.00675 -0.00124 183 3PZ -0.00184 0.00706 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 81 82 83 84 85 81 3S 0.29356 82 3PX -0.03135 0.13457 83 3PY -0.00442 0.02086 0.05436 84 3PZ -0.02129 0.05105 0.00139 0.08689 85 4XX -0.01007 -0.00215 -0.00209 -0.00293 0.00127 86 4YY 0.00408 -0.00070 0.00642 -0.00124 -0.00040 87 4ZZ -0.00795 0.00300 -0.00273 0.00383 0.00022 88 4XY -0.00191 -0.00336 -0.00167 -0.00001 0.00012 89 4XZ -0.00466 0.00247 0.00207 0.00273 -0.00009 90 4YZ -0.00247 0.00016 0.00083 -0.00367 0.00033 91 7 H 1S -0.05137 -0.00536 0.00706 -0.01816 0.00274 92 2S -0.05570 -0.00626 0.00967 -0.03605 0.00426 93 8 H 1S 0.03976 0.00069 -0.00619 0.02891 -0.00008 94 2S 0.04600 0.00681 -0.01435 0.04555 -0.00094 95 9 H 1S 0.00684 -0.00885 0.00887 -0.00707 0.00003 96 2S 0.01579 -0.02051 0.00299 -0.01989 0.00000 97 10 H 1S -0.00713 0.02216 0.00996 -0.01260 -0.00032 98 2S -0.00383 0.02883 0.00250 -0.01211 -0.00043 99 11 H 1S -0.01004 -0.02696 -0.01210 0.00690 0.00852 100 2S -0.00441 -0.04470 -0.01397 -0.00204 0.00744 101 12 H 1S 0.11157 -0.00249 0.08502 -0.01080 -0.00811 102 2S 0.03260 0.00815 0.07297 0.00334 -0.00547 103 13 H 1S -0.03973 0.00861 -0.00045 0.01725 -0.00315 104 2S -0.04434 0.02826 0.00503 0.03714 -0.00458 105 14 H 1S 0.01432 -0.00149 0.00440 -0.00933 0.00148 106 2S 0.01286 -0.01141 0.00185 -0.01853 0.00239 107 15 C 1S -0.00368 0.00194 0.00126 0.00180 0.00012 108 2S 0.00582 -0.00377 -0.00123 -0.00621 -0.00003 109 2PX 0.01153 -0.00372 -0.00221 -0.01195 -0.00057 110 2PY 0.01393 -0.01393 0.00028 -0.01123 -0.00046 111 2PZ 0.00543 0.00371 -0.00570 0.00117 -0.00027 112 3S 0.00443 -0.00691 -0.00086 -0.00892 0.00036 113 3PX 0.00018 -0.00163 0.00249 -0.00283 -0.00001 114 3PY 0.00333 -0.01833 -0.00134 -0.01094 0.00026 115 3PZ -0.00744 0.00652 0.00363 0.00588 0.00012 116 4XX -0.00272 0.00165 0.00215 0.00123 0.00011 117 4YY 0.00080 -0.00111 -0.00083 -0.00030 -0.00009 118 4ZZ 0.00178 -0.00018 -0.00126 -0.00035 -0.00006 119 4XY 0.00033 0.00147 0.00048 0.00065 -0.00003 120 4XZ -0.00332 0.00067 0.00188 0.00154 0.00013 121 4YZ -0.00359 0.00202 0.00136 0.00160 0.00013 122 16 C 1S -0.00191 -0.00291 0.00120 -0.00260 0.00024 123 2S -0.00263 0.00729 0.00026 0.00499 -0.00030 124 2PX 0.00497 0.01486 -0.01266 -0.00067 0.00127 125 2PY -0.00300 0.01430 -0.00282 0.01855 -0.00119 126 2PZ -0.00920 0.02575 -0.00904 -0.00178 0.00139 127 3S -0.00973 0.00299 0.00289 -0.00039 0.00013 128 3PX 0.00119 0.01713 -0.00775 0.00678 0.00033 129 3PY -0.00634 -0.01235 0.00361 -0.00139 0.00014 130 3PZ -0.00801 0.01411 -0.00454 -0.00698 0.00142 131 4XX 0.00043 0.00098 -0.00086 -0.00015 -0.00003 132 4YY 0.00088 -0.00024 -0.00030 -0.00009 0.00002 133 4ZZ -0.00051 -0.00054 0.00100 -0.00011 0.00000 134 4XY -0.00001 -0.00373 -0.00080 -0.00275 0.00022 135 4XZ 0.00077 0.00234 -0.00078 0.00178 -0.00009 136 4YZ 0.00202 -0.00404 -0.00121 -0.00259 0.00017 137 17 C 1S 0.00643 -0.00004 0.00140 0.00539 -0.00117 138 2S -0.00116 -0.00216 -0.00541 -0.00890 0.00203 139 2PX -0.00327 -0.06339 -0.00959 -0.04568 0.00413 140 2PY -0.00311 -0.01664 0.00035 -0.02345 0.00259 141 2PZ 0.03657 -0.06050 -0.02169 -0.04286 0.00356 142 3S 0.01385 -0.01593 -0.01742 -0.01386 0.00247 143 3PX -0.00397 -0.04195 -0.00784 -0.03718 0.00353 144 3PY -0.00071 -0.02788 -0.00033 -0.02219 0.00196 145 3PZ 0.01978 -0.03870 -0.01252 -0.02313 0.00187 146 4XX 0.00639 -0.00377 -0.00275 -0.00391 -0.00016 147 4YY -0.00161 0.00109 0.00074 0.00119 -0.00007 148 4ZZ -0.00389 0.00145 0.00224 0.00186 0.00014 149 4XY -0.00038 -0.00156 0.00189 -0.00098 -0.00005 150 4XZ 0.00235 -0.00458 -0.00115 -0.00211 -0.00007 151 4YZ 0.00168 -0.00232 0.00026 0.00021 -0.00008 152 18 H 1S 0.01209 -0.00158 -0.00876 -0.00402 -0.00031 153 2S 0.02084 -0.00650 -0.01474 -0.00777 -0.00056 154 19 H 1S 0.00796 -0.02138 0.00249 -0.01045 0.00033 155 2S 0.00730 -0.03645 0.00298 -0.02163 0.00129 156 20 H 1S -0.02749 0.02254 0.01069 0.00693 0.00073 157 2S -0.03277 0.04294 0.01626 0.02357 -0.00068 158 21 H 1S -0.01620 0.00529 0.01053 0.00920 0.00061 159 2S -0.02885 0.01286 0.01948 0.01837 0.00067 160 22 O 1S 0.00144 -0.00263 0.00207 -0.00641 0.00006 161 2S 0.00390 0.00682 -0.00694 0.01295 -0.00007 162 2PX -0.04870 0.04551 0.02807 0.03116 0.00328 163 2PY -0.02110 -0.01180 -0.00720 0.01288 0.00016 164 2PZ -0.09213 0.03823 0.05303 0.04299 0.00251 165 3S -0.02044 0.02386 -0.00110 0.02509 -0.00018 166 3PX -0.04107 0.03456 0.02404 0.02365 0.00192 167 3PY -0.00960 -0.01158 -0.00614 0.00743 -0.00012 168 3PZ -0.06530 0.03392 0.03855 0.03639 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 -0.00097 -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 -0.00614 0.00614 -0.00469 0.00034 177 2PX -0.01283 -0.00674 0.01518 -0.00522 0.00028 178 2PY -0.00841 -0.00804 -0.00076 -0.00886 0.00028 179 2PZ -0.00223 -0.00040 0.01152 0.00888 -0.00064 180 3S -0.00785 -0.01130 0.00441 0.00201 -0.00003 181 3PX -0.00782 -0.00337 0.01145 0.00046 -0.00008 182 3PY -0.00527 -0.00638 -0.00116 -0.00584 0.00023 183 3PZ -0.00103 -0.00407 0.00956 0.00421 -0.00059 184 4XX -0.00078 0.00132 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 86 87 88 89 90 86 4YY 0.00185 87 4ZZ -0.00083 0.00134 88 4XY -0.00016 0.00014 0.00038 89 4XZ 0.00034 0.00007 -0.00002 0.00090 90 4YZ -0.00008 -0.00006 -0.00024 -0.00012 0.00071 91 7 H 1S -0.00556 0.00659 -0.00010 -0.00402 0.00406 92 2S -0.00527 0.00408 -0.00095 -0.00382 0.00629 93 8 H 1S -0.00253 0.00052 -0.00010 0.00007 0.00104 94 2S -0.00367 0.00154 -0.00001 0.00002 0.00036 95 9 H 1S 0.00087 -0.00035 -0.00061 0.00011 -0.00036 96 2S 0.00156 -0.00131 -0.00078 -0.00002 -0.00046 97 10 H 1S -0.00102 0.00149 0.00087 0.00039 -0.00054 98 2S -0.00202 0.00252 0.00114 0.00119 -0.00035 99 11 H 1S -0.00238 -0.00292 0.00078 -0.00297 -0.00156 100 2S -0.00166 -0.00322 0.00206 -0.00037 -0.00201 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 H 1S -0.00269 0.00875 0.00196 -0.00197 -0.00112 104 2S -0.00207 0.00871 0.00230 0.00141 -0.00287 105 14 H 1S -0.00152 -0.00049 0.00075 -0.00039 -0.00062 106 2S -0.00248 -0.00056 0.00054 -0.00038 -0.00067 107 15 C 1S 0.00016 0.00000 -0.00009 -0.00028 -0.00002 108 2S -0.00029 0.00021 0.00009 0.00103 0.00011 109 2PX 0.00007 0.00019 0.00001 0.00039 0.00014 110 2PY 0.00011 -0.00036 0.00032 -0.00031 0.00006 111 2PZ 0.00020 0.00013 -0.00026 -0.00035 -0.00013 112 3S -0.00018 0.00015 0.00023 0.00132 0.00028 113 3PX 0.00014 -0.00032 0.00005 -0.00112 0.00004 114 3PY -0.00009 -0.00034 0.00020 -0.00033 0.00009 115 3PZ 0.00009 0.00010 -0.00030 -0.00019 -0.00027 116 4XX 0.00000 -0.00001 -0.00007 -0.00008 -0.00004 117 4YY 0.00002 0.00000 0.00007 0.00004 0.00001 118 4ZZ 0.00000 -0.00003 -0.00001 -0.00008 -0.00002 119 4XY -0.00001 0.00002 0.00002 0.00005 0.00001 120 4XZ -0.00001 0.00001 0.00000 0.00002 -0.00003 121 4YZ -0.00004 0.00006 0.00000 0.00017 0.00001 122 16 C 1S -0.00007 0.00001 -0.00027 -0.00049 -0.00025 123 2S 0.00036 0.00038 0.00025 0.00107 0.00040 124 2PX -0.00064 0.00194 0.00123 0.00619 0.00130 125 2PY 0.00103 -0.00083 0.00074 -0.00141 0.00016 126 2PZ -0.00063 0.00185 0.00073 0.00555 0.00105 127 3S 0.00170 0.00004 0.00048 0.00208 0.00116 128 3PX -0.00053 0.00198 0.00048 0.00506 0.00053 129 3PY 0.00098 -0.00133 0.00017 -0.00188 0.00013 130 3PZ -0.00051 0.00116 0.00049 0.00352 0.00100 131 4XX -0.00004 0.00004 -0.00002 0.00011 0.00003 132 4YY -0.00001 -0.00003 0.00003 0.00004 0.00003 133 4ZZ 0.00001 -0.00004 -0.00007 -0.00023 -0.00008 134 4XY -0.00012 0.00003 0.00009 0.00026 0.00010 135 4XZ 0.00006 -0.00003 0.00008 -0.00006 -0.00001 136 4YZ -0.00007 -0.00005 0.00009 0.00011 0.00008 137 17 C 1S 0.00008 -0.00041 -0.00011 -0.00101 -0.00033 138 2S -0.00132 0.00005 0.00072 0.00281 0.00076 139 2PX -0.00200 0.00061 0.00214 0.00601 0.00200 140 2PY -0.00199 0.00069 -0.00057 0.00293 -0.00008 141 2PZ -0.00090 -0.00119 0.00182 0.00182 0.00168 142 3S -0.00286 0.00019 0.00121 0.00361 0.00034 143 3PX -0.00204 0.00070 0.00115 0.00414 0.00204 144 3PY 0.00003 -0.00085 0.00007 0.00154 0.00065 145 3PZ -0.00072 -0.00039 0.00128 0.00210 0.00043 146 4XX 0.00001 -0.00010 -0.00002 -0.00029 0.00009 147 4YY 0.00015 0.00002 -0.00001 0.00009 0.00000 148 4ZZ -0.00003 0.00004 -0.00003 -0.00001 -0.00010 149 4XY 0.00011 -0.00014 -0.00001 -0.00024 -0.00002 150 4XZ 0.00007 -0.00016 0.00011 -0.00027 0.00001 151 4YZ 0.00014 -0.00021 -0.00003 -0.00044 -0.00005 152 18 H 1S -0.00002 0.00003 -0.00004 0.00001 0.00002 153 2S -0.00005 -0.00026 0.00022 -0.00094 0.00021 154 19 H 1S -0.00020 -0.00034 -0.00021 -0.00086 -0.00012 155 2S -0.00042 -0.00109 -0.00013 -0.00196 -0.00006 156 20 H 1S -0.00119 0.00145 -0.00043 0.00289 -0.00033 157 2S -0.00045 0.00205 -0.00066 0.00206 -0.00100 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 0.00046 0.00033 166 3PX -0.00033 0.00043 -0.00084 0.00008 -0.00012 167 3PY 0.00010 -0.00035 0.00010 -0.00087 -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 -0.00291 -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 91 92 93 94 95 91 7 H 1S 0.21724 92 2S 0.17508 0.16428 93 8 H 1S -0.02200 -0.02493 0.21724 94 2S -0.02493 -0.03127 0.17508 0.16428 95 9 H 1S -0.00954 -0.01804 -0.02322 -0.02695 0.21689 96 2S -0.02017 -0.02680 -0.02780 -0.03281 0.17480 97 10 H 1S -0.00040 0.00019 0.00019 -0.00468 -0.00866 98 2S 0.00029 -0.00059 0.00012 -0.00455 -0.00561 99 11 H 1S 0.00019 -0.00467 -0.00040 0.00018 -0.00553 100 2S 0.00013 -0.00454 0.00028 -0.00060 -0.01238 101 12 H 1S -0.02322 -0.02695 -0.00954 -0.01804 0.00167 102 2S -0.02780 -0.03281 -0.02017 -0.02680 -0.00097 103 13 H 1S -0.00920 -0.02129 0.00337 0.00973 -0.00710 104 2S -0.02202 -0.03594 0.00687 0.01666 -0.01349 105 14 H 1S 0.00337 0.00973 -0.00920 -0.02129 -0.01313 106 2S 0.00687 0.01666 -0.02202 -0.03595 -0.01111 107 15 C 1S -0.00011 0.00008 -0.00011 0.00008 0.00010 108 2S -0.00046 -0.00106 -0.00046 -0.00106 -0.00067 109 2PX 0.00046 -0.00132 0.00046 -0.00132 0.00114 110 2PY 0.00125 0.00019 -0.00125 -0.00019 -0.00163 111 2PZ -0.00164 0.00139 -0.00164 0.00139 0.00106 112 3S 0.00059 -0.00065 0.00059 -0.00064 -0.00023 113 3PX 0.00268 0.00264 0.00267 0.00264 0.00044 114 3PY 0.00270 0.00379 -0.00270 -0.00379 0.00108 115 3PZ -0.00340 -0.00048 -0.00340 -0.00048 -0.00048 116 4XX -0.00036 -0.00001 -0.00036 -0.00001 -0.00008 117 4YY 0.00005 -0.00008 0.00005 -0.00008 0.00007 118 4ZZ 0.00009 -0.00007 0.00009 -0.00007 0.00010 119 4XY -0.00016 -0.00016 0.00016 0.00016 -0.00008 120 4XZ -0.00029 0.00016 -0.00029 0.00016 -0.00028 121 4YZ -0.00048 0.00036 0.00048 -0.00036 0.00034 122 16 C 1S 0.00002 -0.00006 -0.00021 -0.00032 0.00351 123 2S -0.00081 -0.00124 0.00178 0.00115 -0.00613 124 2PX 0.00140 -0.00782 0.00448 0.01194 -0.01582 125 2PY -0.00105 -0.00046 -0.00132 -0.00115 0.01298 126 2PZ -0.00024 -0.00694 0.00415 0.00745 -0.00548 127 3S 0.00819 0.01022 -0.00487 -0.00908 -0.02333 128 3PX -0.00087 -0.00998 0.01026 0.01681 -0.01586 129 3PY 0.00425 0.00992 -0.00725 -0.01081 -0.00394 130 3PZ 0.00481 0.00221 -0.00468 -0.00448 -0.00445 131 4XX 0.00001 -0.00018 0.00094 0.00039 0.00013 132 4YY 0.00001 -0.00014 -0.00008 -0.00004 0.00115 133 4ZZ -0.00010 0.00003 -0.00042 0.00006 -0.00051 134 4XY 0.00040 0.00092 -0.00001 -0.00063 -0.00129 135 4XZ -0.00019 -0.00060 0.00034 0.00061 0.00029 136 4YZ 0.00037 0.00057 0.00014 -0.00044 -0.00132 137 17 C 1S -0.00021 -0.00032 0.00002 -0.00007 -0.00158 138 2S 0.00178 0.00115 -0.00081 -0.00124 0.00237 139 2PX 0.00449 0.01194 0.00140 -0.00782 -0.00430 140 2PY 0.00132 0.00115 0.00105 0.00046 -0.00874 141 2PZ 0.00415 0.00745 -0.00024 -0.00694 -0.00434 142 3S -0.00487 -0.00909 0.00819 0.01022 0.01882 143 3PX 0.01027 0.01681 -0.00087 -0.00998 -0.00227 144 3PY 0.00725 0.01081 -0.00425 -0.00992 -0.00882 145 3PZ -0.00468 -0.00448 0.00481 0.00221 -0.00334 146 4XX 0.00094 0.00039 0.00001 -0.00018 -0.00027 147 4YY -0.00008 -0.00004 0.00001 -0.00014 0.00011 148 4ZZ -0.00042 0.00006 -0.00010 0.00003 -0.00015 149 4XY 0.00001 0.00063 -0.00040 -0.00092 0.00109 150 4XZ 0.00034 0.00061 -0.00019 -0.00060 0.00042 151 4YZ -0.00014 0.00044 -0.00037 -0.00057 0.00054 152 18 H 1S 0.00013 0.00040 0.00014 0.00040 0.00047 153 2S 0.00523 0.00336 0.00523 0.00336 0.00051 154 19 H 1S 0.00125 0.00342 -0.00203 -0.00328 -0.00755 155 2S 0.00406 0.00957 -0.00887 -0.01223 -0.00284 156 20 H 1S -0.00203 -0.00328 0.00125 0.00342 -0.00200 157 2S -0.00887 -0.01223 0.00406 0.00957 -0.00474 158 21 H 1S -0.00125 0.00030 -0.00125 0.00030 -0.00109 159 2S -0.00258 0.00182 -0.00258 0.00181 -0.00069 160 22 O 1S 0.00130 -0.00057 -0.00024 -0.00051 0.00034 161 2S -0.00406 -0.00093 0.00104 0.00232 -0.00088 162 2PX -0.00787 0.00138 -0.00036 0.00181 -0.00065 163 2PY -0.00129 0.00570 0.00029 -0.00247 0.00349 164 2PZ -0.01335 0.00827 -0.00078 -0.00436 0.00569 165 3S 0.00047 0.00859 -0.00178 -0.00258 -0.00296 166 3PX -0.00364 0.00378 -0.00173 -0.00070 -0.00011 167 3PY -0.00134 0.00262 0.00055 -0.00096 0.00390 168 3PZ -0.01085 0.00333 -0.00012 -0.00156 0.00487 169 4XX -0.00012 0.00019 0.00000 -0.00020 -0.00010 170 4YY -0.00052 -0.00103 0.00012 0.00029 0.00003 171 4ZZ 0.00005 -0.00066 0.00016 0.00056 0.00005 172 4XY 0.00015 -0.00023 0.00010 0.00003 -0.00015 173 4XZ 0.00039 0.00027 -0.00005 -0.00015 -0.00001 174 4YZ 0.00060 -0.00033 -0.00007 0.00010 0.00004 175 23 O 1S -0.00024 -0.00051 0.00130 -0.00056 0.00125 176 2S 0.00104 0.00232 -0.00406 -0.00093 -0.00261 177 2PX -0.00036 0.00181 -0.00787 0.00138 -0.00526 178 2PY -0.00029 0.00247 0.00129 -0.00569 0.00239 179 2PZ -0.00078 -0.00436 -0.01335 0.00826 -0.00184 180 3S -0.00178 -0.00258 0.00047 0.00858 -0.00516 181 3PX -0.00173 -0.00069 -0.00364 0.00378 -0.00310 182 3PY -0.00055 0.00096 0.00134 -0.00262 0.00103 183 3PZ -0.00012 -0.00156 -0.01084 0.00333 0.00062 184 4XX 0.00000 -0.00020 -0.00012 0.00019 -0.00048 185 4YY 0.00012 0.00029 -0.00052 -0.00103 0.00063 186 4ZZ 0.00016 0.00056 0.00005 -0.00066 0.00014 187 4XY -0.00010 -0.00003 -0.00015 0.00023 -0.00034 188 4XZ -0.00005 -0.00015 0.00039 0.00027 0.00032 189 4YZ 0.00007 -0.00010 -0.00060 0.00033 -0.00055 96 97 98 99 100 96 2S 0.16312 97 10 H 1S -0.00364 0.21519 98 2S -0.00187 0.17214 0.15965 99 11 H 1S -0.01300 -0.03097 -0.03287 0.21519 100 2S -0.01780 -0.03287 -0.03048 0.17214 0.15964 101 12 H 1S -0.00097 -0.00554 -0.01239 -0.00865 -0.00560 102 2S -0.00327 -0.01301 -0.01782 -0.00363 -0.00186 103 13 H 1S -0.01833 0.01641 0.02853 -0.02461 -0.05110 104 2S -0.02634 0.03287 0.04381 -0.05553 -0.06291 105 14 H 1S -0.00817 -0.02461 -0.05111 0.01643 0.02856 106 2S -0.00322 -0.05553 -0.06291 0.03290 0.04385 107 15 C 1S 0.00086 -0.00085 -0.00217 -0.00085 -0.00217 108 2S -0.00313 0.00272 0.00712 0.00272 0.00712 109 2PX -0.00343 0.00323 0.00980 0.00322 0.00980 110 2PY 0.00631 -0.00622 -0.00907 0.00622 0.00907 111 2PZ 0.00331 -0.00156 -0.00118 -0.00156 -0.00119 112 3S -0.00303 0.00387 0.00946 0.00387 0.00946 113 3PX -0.00209 -0.00003 -0.00267 -0.00003 -0.00267 114 3PY 0.00436 -0.00695 -0.01008 0.00696 0.01009 115 3PZ 0.00068 -0.00187 -0.00586 -0.00187 -0.00586 116 4XX -0.00033 -0.00081 -0.00244 -0.00081 -0.00244 117 4YY 0.00029 0.00063 0.00159 0.00063 0.00159 118 4ZZ 0.00030 -0.00004 0.00007 -0.00004 0.00007 119 4XY 0.00018 0.00036 0.00069 -0.00036 -0.00069 120 4XZ -0.00021 -0.00022 -0.00119 -0.00022 -0.00119 121 4YZ -0.00030 0.00038 0.00057 -0.00038 -0.00057 122 16 C 1S 0.00299 -0.00569 -0.00774 -0.00017 -0.00101 123 2S -0.00426 0.01142 0.01691 -0.00011 0.00165 124 2PX -0.02177 0.02670 0.06151 0.00824 0.02949 125 2PY 0.01746 -0.00982 -0.01884 -0.00090 -0.00628 126 2PZ -0.01239 0.01420 0.03321 0.00462 0.02402 127 3S -0.02506 0.02483 0.03965 0.00309 0.00910 128 3PX -0.01979 0.01504 0.03712 0.00533 0.02228 129 3PY -0.00221 -0.01742 -0.02693 0.00560 0.00153 130 3PZ -0.00895 0.01523 0.03099 0.00481 0.01616 131 4XX -0.00085 -0.00108 -0.00018 -0.00021 0.00068 132 4YY 0.00170 0.00009 0.00024 0.00033 0.00028 133 4ZZ -0.00047 -0.00012 -0.00138 -0.00032 -0.00144 134 4XY -0.00010 0.00011 0.00081 0.00129 0.00305 135 4XZ -0.00036 0.00077 0.00156 -0.00034 -0.00062 136 4YZ -0.00092 0.00087 0.00221 0.00108 0.00220 137 17 C 1S -0.00290 -0.00017 -0.00101 -0.00569 -0.00774 138 2S 0.00461 -0.00010 0.00166 0.01142 0.01691 139 2PX 0.00196 0.00825 0.02950 0.02669 0.06151 140 2PY -0.01591 0.00090 0.00627 0.00982 0.01884 141 2PZ 0.00488 0.00462 0.02402 0.01420 0.03321 142 3S 0.02528 0.00310 0.00912 0.02483 0.03965 143 3PX 0.00329 0.00534 0.02229 0.01504 0.03713 144 3PY -0.00984 -0.00559 -0.00152 0.01742 0.02693 145 3PZ 0.00171 0.00481 0.01616 0.01523 0.03098 146 4XX 0.00021 -0.00021 0.00068 -0.00108 -0.00018 147 4YY 0.00003 0.00033 0.00028 0.00009 0.00024 148 4ZZ -0.00073 -0.00032 -0.00144 -0.00012 -0.00138 149 4XY 0.00139 -0.00128 -0.00305 -0.00011 -0.00081 150 4XZ 0.00109 -0.00034 -0.00062 0.00077 0.00156 151 4YZ 0.00106 -0.00108 -0.00220 -0.00087 -0.00221 152 18 H 1S 0.00154 0.00041 0.00365 0.00041 0.00365 153 2S 0.00166 0.00112 0.00549 0.00113 0.00549 154 19 H 1S -0.00513 0.00330 0.00436 0.00274 0.00043 155 2S 0.00157 -0.00995 -0.01571 0.00831 0.00475 156 20 H 1S -0.00900 0.00274 0.00043 0.00330 0.00435 157 2S -0.01453 0.00830 0.00474 -0.00996 -0.01571 158 21 H 1S -0.00100 -0.00321 -0.01108 -0.00321 -0.01108 159 2S -0.00061 -0.00781 -0.02543 -0.00781 -0.02543 160 22 O 1S 0.00124 -0.00084 -0.00168 0.00282 0.00487 161 2S -0.00302 0.00221 0.00459 -0.00546 -0.01002 162 2PX -0.00815 -0.00346 -0.01451 -0.01672 -0.04161 163 2PY 0.00103 -0.00090 -0.00447 0.00082 0.00279 164 2PZ -0.00003 -0.00468 -0.02097 -0.00972 -0.02837 165 3S -0.00582 0.00626 0.01140 -0.02004 -0.02791 166 3PX -0.00565 -0.00397 -0.01389 -0.01460 -0.03392 167 3PY 0.00233 -0.00110 -0.00490 0.00186 0.00266 168 3PZ -0.00050 -0.00449 -0.01876 -0.00719 -0.02417 169 4XX 0.00025 -0.00013 0.00012 0.00151 0.00237 170 4YY -0.00002 0.00009 0.00034 0.00015 0.00023 171 4ZZ -0.00007 0.00004 -0.00022 0.00007 -0.00001 172 4XY -0.00003 0.00016 0.00071 0.00072 0.00189 173 4XZ 0.00015 -0.00004 -0.00016 0.00045 0.00068 174 4YZ 0.00035 -0.00015 0.00001 -0.00006 0.00009 175 23 O 1S -0.00309 0.00282 0.00487 -0.00084 -0.00168 176 2S 0.00678 -0.00546 -0.01002 0.00221 0.00460 177 2PX -0.00002 -0.01672 -0.04162 -0.00346 -0.01450 178 2PY -0.01304 -0.00082 -0.00280 0.00090 0.00448 179 2PZ 0.00161 -0.00972 -0.02837 -0.00468 -0.02097 180 3S 0.01142 -0.02005 -0.02791 0.00626 0.01140 181 3PX 0.00016 -0.01460 -0.03392 -0.00396 -0.01388 182 3PY -0.00824 -0.00186 -0.00266 0.00110 0.00491 183 3PZ 0.00427 -0.00719 -0.02417 -0.00449 -0.01876 184 4XX -0.00078 0.00151 0.00237 -0.00013 0.00012 185 4YY -0.00041 0.00015 0.00023 0.00009 0.00034 186 4ZZ 0.00015 0.00007 -0.00001 0.00004 -0.00022 187 4XY -0.00006 -0.00072 -0.00189 -0.00016 -0.00071 188 4XZ -0.00008 0.00045 0.00068 -0.00004 -0.00016 189 4YZ -0.00024 0.00006 -0.00009 0.00015 -0.00001 101 102 103 104 105 101 12 H 1S 0.21689 102 2S 0.17480 0.16312 103 13 H 1S -0.01313 -0.00818 0.21677 104 2S -0.01112 -0.00324 0.17930 0.17240 105 14 H 1S -0.00709 -0.01833 -0.02802 -0.03300 0.21677 106 2S -0.01348 -0.02633 -0.03301 -0.03951 0.17930 107 15 C 1S 0.00010 0.00086 0.00065 0.00001 0.00065 108 2S -0.00066 -0.00313 -0.00191 0.00067 -0.00191 109 2PX 0.00114 -0.00343 -0.00270 -0.00041 -0.00270 110 2PY 0.00164 -0.00631 -0.00507 -0.00585 0.00507 111 2PZ 0.00106 0.00331 0.00138 -0.00251 0.00138 112 3S -0.00023 -0.00303 -0.00317 -0.00050 -0.00318 113 3PX 0.00044 -0.00209 -0.00186 -0.00212 -0.00186 114 3PY -0.00108 -0.00436 -0.00537 -0.00796 0.00537 115 3PZ -0.00048 0.00068 0.00103 0.00150 0.00103 116 4XX -0.00008 -0.00033 0.00052 0.00096 0.00052 117 4YY 0.00007 0.00029 -0.00043 -0.00048 -0.00043 118 4ZZ 0.00010 0.00030 0.00012 -0.00048 0.00012 119 4XY 0.00008 -0.00018 0.00038 0.00090 -0.00038 120 4XZ -0.00028 -0.00021 0.00003 0.00060 0.00003 121 4YZ -0.00034 0.00030 0.00021 0.00118 -0.00021 122 16 C 1S -0.00158 -0.00291 -0.00089 -0.00225 0.00527 123 2S 0.00237 0.00462 0.00093 0.00354 -0.00989 124 2PX -0.00430 0.00196 -0.00030 0.01051 -0.02034 125 2PY 0.00874 0.01591 -0.00055 -0.00519 0.00879 126 2PZ -0.00434 0.00488 0.00171 0.00986 -0.00529 127 3S 0.01882 0.02529 0.00695 0.00816 -0.03049 128 3PX -0.00227 0.00329 0.00101 0.01119 -0.00988 129 3PY 0.00882 0.00984 -0.00437 -0.01101 0.01592 130 3PZ -0.00334 0.00171 0.00150 0.00609 -0.00563 131 4XX -0.00027 0.00021 0.00022 0.00037 0.00064 132 4YY 0.00011 0.00003 -0.00037 -0.00044 -0.00016 133 4ZZ -0.00015 -0.00073 -0.00001 -0.00021 0.00013 134 4XY -0.00109 -0.00139 -0.00092 -0.00096 0.00028 135 4XZ 0.00042 0.00109 0.00021 0.00034 -0.00112 136 4YZ -0.00054 -0.00106 -0.00054 -0.00087 -0.00061 137 17 C 1S 0.00351 0.00300 0.00527 0.00153 -0.00089 138 2S -0.00613 -0.00426 -0.00988 -0.00350 0.00093 139 2PX -0.01583 -0.02177 -0.02033 -0.01467 -0.00030 140 2PY -0.01298 -0.01747 -0.00878 -0.00001 0.00055 141 2PZ -0.00548 -0.01240 -0.00529 -0.01674 0.00171 142 3S -0.02333 -0.02507 -0.03048 -0.02128 0.00694 143 3PX -0.01586 -0.01980 -0.00988 -0.00873 0.00100 144 3PY 0.00394 0.00221 -0.01591 -0.01603 0.00437 145 3PZ -0.00445 -0.00895 -0.00562 -0.00795 0.00150 146 4XX 0.00013 -0.00085 0.00064 -0.00125 0.00022 147 4YY 0.00115 0.00170 -0.00016 0.00008 -0.00038 148 4ZZ -0.00051 -0.00047 0.00013 0.00120 -0.00001 149 4XY 0.00130 0.00010 -0.00028 -0.00041 0.00092 150 4XZ 0.00029 -0.00036 -0.00112 -0.00224 0.00021 151 4YZ 0.00132 0.00092 0.00061 -0.00075 0.00054 152 18 H 1S 0.00047 0.00154 0.00038 -0.00304 0.00038 153 2S 0.00051 0.00165 0.00003 -0.00685 0.00004 154 19 H 1S -0.00200 -0.00900 -0.00222 -0.00346 -0.00266 155 2S -0.00474 -0.01453 -0.00825 -0.01426 0.01601 156 20 H 1S -0.00756 -0.00513 -0.00266 0.01259 -0.00222 157 2S -0.00284 0.00157 0.01601 0.03127 -0.00824 158 21 H 1S -0.00109 -0.00100 0.00165 0.00413 0.00165 159 2S -0.00069 -0.00061 0.00327 0.00566 0.00327 160 22 O 1S 0.00125 -0.00309 -0.00258 -0.00236 0.00093 161 2S -0.00261 0.00678 0.00478 0.00442 -0.00183 162 2PX -0.00526 -0.00002 0.01275 0.02354 0.00018 163 2PY -0.00239 0.01305 -0.00189 -0.00792 0.00170 164 2PZ -0.00185 0.00161 0.00315 0.02458 0.00091 165 3S -0.00517 0.01143 0.01924 0.01852 -0.00731 166 3PX -0.00311 0.00016 0.01150 0.01922 -0.00047 167 3PY -0.00103 0.00825 -0.00251 -0.00761 0.00153 168 3PZ 0.00062 0.00427 0.00139 0.01706 0.00141 169 4XX -0.00048 -0.00078 -0.00134 -0.00120 0.00042 170 4YY 0.00063 -0.00041 -0.00040 0.00027 0.00010 171 4ZZ 0.00014 0.00015 -0.00038 -0.00064 0.00013 172 4XY 0.00034 0.00006 -0.00065 -0.00086 -0.00007 173 4XZ 0.00032 -0.00008 -0.00033 -0.00069 0.00006 174 4YZ 0.00055 0.00024 0.00017 -0.00077 0.00006 175 23 O 1S 0.00034 0.00124 0.00093 0.00141 -0.00258 176 2S -0.00088 -0.00302 -0.00183 -0.00309 0.00478 177 2PX -0.00065 -0.00815 0.00017 -0.00321 0.01275 178 2PY -0.00349 -0.00103 -0.00170 -0.00048 0.00189 179 2PZ 0.00569 -0.00002 0.00091 -0.00475 0.00315 180 3S -0.00296 -0.00582 -0.00731 -0.00846 0.01925 181 3PX -0.00011 -0.00565 -0.00048 -0.00270 0.01151 182 3PY -0.00390 -0.00233 -0.00153 -0.00017 0.00251 183 3PZ 0.00487 -0.00050 0.00141 -0.00447 0.00139 184 4XX -0.00010 0.00025 0.00042 0.00082 -0.00134 185 4YY 0.00003 -0.00002 0.00010 0.00013 -0.00040 186 4ZZ 0.00005 -0.00007 0.00013 -0.00029 -0.00038 187 4XY 0.00015 0.00003 0.00007 -0.00013 0.00065 188 4XZ -0.00001 0.00015 0.00006 0.00020 -0.00033 189 4YZ -0.00004 -0.00035 -0.00006 -0.00020 -0.00017 106 107 108 109 110 106 2S 0.17241 107 15 C 1S 0.00001 2.04988 108 2S 0.00066 -0.06565 0.34507 109 2PX -0.00041 0.01935 -0.03141 0.38990 110 2PY 0.00586 0.00000 0.00000 0.00000 0.29480 111 2PZ -0.00251 -0.00690 0.01462 0.02501 0.00000 112 3S -0.00051 -0.14933 0.26010 -0.06914 0.00000 113 3PX -0.00211 0.01725 -0.03493 0.12988 0.00000 114 3PY 0.00796 0.00000 0.00000 0.00000 0.07132 115 3PZ 0.00150 -0.00161 0.00463 0.00309 0.00000 116 4XX 0.00096 -0.01697 -0.00181 -0.00428 0.00000 117 4YY -0.00048 -0.01319 -0.01006 0.02121 0.00000 118 4ZZ -0.00048 -0.01826 0.00097 -0.01467 0.00000 119 4XY -0.00090 0.00000 0.00000 0.00000 0.02765 120 4XZ 0.00060 -0.00017 -0.00018 -0.01749 0.00000 121 4YZ -0.00118 0.00000 0.00000 0.00000 -0.01017 122 16 C 1S 0.00154 -0.00314 0.00673 0.01268 -0.00315 123 2S -0.00351 0.00638 -0.01754 -0.03068 0.00785 124 2PX -0.01468 -0.01152 0.03151 0.02353 -0.03051 125 2PY 0.00001 0.00990 -0.03287 -0.02100 -0.02359 126 2PZ -0.01676 0.00088 0.00093 -0.02323 0.03727 127 3S -0.02130 0.00659 -0.00918 -0.04601 -0.01697 128 3PX -0.00874 -0.00869 0.01919 0.02153 -0.02818 129 3PY 0.01604 0.00707 -0.01699 -0.00387 -0.02953 130 3PZ -0.00796 -0.00110 0.00907 -0.00787 0.02186 131 4XX -0.00125 -0.00090 0.00265 0.00613 -0.00294 132 4YY 0.00008 0.00096 -0.00239 -0.00374 0.00283 133 4ZZ 0.00120 -0.00057 0.00111 0.00264 -0.00156 134 4XY 0.00041 0.00137 -0.00301 -0.00532 0.00802 135 4XZ -0.00224 -0.00004 -0.00068 -0.00384 -0.00057 136 4YZ 0.00075 -0.00181 0.00437 0.00547 -0.00723 137 17 C 1S -0.00225 -0.00314 0.00673 0.01268 0.00315 138 2S 0.00354 0.00638 -0.01754 -0.03068 -0.00785 139 2PX 0.01051 -0.01153 0.03151 0.02354 0.03051 140 2PY 0.00519 -0.00990 0.03286 0.02099 -0.02359 141 2PZ 0.00986 0.00088 0.00093 -0.02323 -0.03727 142 3S 0.00815 0.00659 -0.00918 -0.04601 0.01697 143 3PX 0.01119 -0.00869 0.01920 0.02154 0.02817 144 3PY 0.01101 -0.00707 0.01699 0.00387 -0.02954 145 3PZ 0.00609 -0.00110 0.00906 -0.00788 -0.02186 146 4XX 0.00037 -0.00090 0.00265 0.00613 0.00294 147 4YY -0.00044 0.00096 -0.00239 -0.00375 -0.00283 148 4ZZ -0.00021 -0.00057 0.00111 0.00264 0.00156 149 4XY 0.00096 -0.00137 0.00301 0.00532 0.00802 150 4XZ 0.00034 -0.00004 -0.00068 -0.00384 0.00057 151 4YZ 0.00087 0.00181 -0.00437 -0.00547 -0.00723 152 18 H 1S -0.00304 -0.06049 0.12724 -0.05005 0.00000 153 2S -0.00685 -0.01310 0.03867 -0.02105 0.00000 154 19 H 1S 0.01259 -0.00639 0.01742 0.02347 -0.02367 155 2S 0.03128 -0.00664 0.01862 0.03204 -0.02340 156 20 H 1S -0.00346 -0.00639 0.01742 0.02347 0.02367 157 2S -0.01426 -0.00664 0.01862 0.03204 0.02339 158 21 H 1S 0.00413 -0.05869 0.11885 -0.21459 0.00000 159 2S 0.00566 -0.00827 0.02348 -0.17714 0.00000 160 22 O 1S 0.00142 0.00368 -0.00203 -0.02027 -0.02801 161 2S -0.00309 -0.00672 0.00298 0.04949 0.06706 162 2PX -0.00322 0.03471 -0.07273 -0.09691 -0.17475 163 2PY 0.00048 0.05992 -0.13212 -0.18921 -0.22060 164 2PZ -0.00475 -0.01054 0.01805 0.03497 0.06332 165 3S -0.00847 0.01957 -0.05251 0.03486 0.03408 166 3PX -0.00270 0.01125 -0.02667 -0.05641 -0.07989 167 3PY 0.00017 0.03577 -0.07755 -0.11136 -0.13353 168 3PZ -0.00447 -0.00084 -0.00024 0.00519 0.02258 169 4XX 0.00082 -0.00075 0.00110 -0.00914 -0.00066 170 4YY 0.00013 -0.00707 0.01324 0.01503 0.01035 171 4ZZ -0.00029 0.00146 -0.00268 -0.00327 -0.00276 172 4XY 0.00013 -0.00478 0.00902 0.00118 0.00633 173 4XZ 0.00020 0.00071 -0.00063 0.00111 0.00043 174 4YZ 0.00020 0.00109 -0.00217 -0.00148 0.00047 175 23 O 1S -0.00236 0.00368 -0.00203 -0.02027 0.02801 176 2S 0.00442 -0.00672 0.00297 0.04949 -0.06706 177 2PX 0.02355 0.03471 -0.07272 -0.09690 0.17475 178 2PY 0.00792 -0.05992 0.13211 0.18920 -0.22063 179 2PZ 0.02459 -0.01054 0.01804 0.03496 -0.06331 180 3S 0.01853 0.01957 -0.05251 0.03486 -0.03408 181 3PX 0.01923 0.01125 -0.02667 -0.05640 0.07989 182 3PY 0.00761 -0.03577 0.07755 0.11135 -0.13355 183 3PZ 0.01707 -0.00084 -0.00024 0.00518 -0.02258 184 4XX -0.00120 -0.00075 0.00110 -0.00914 0.00066 185 4YY 0.00027 -0.00707 0.01324 0.01503 -0.01035 186 4ZZ -0.00064 0.00146 -0.00268 -0.00327 0.00276 187 4XY 0.00086 0.00478 -0.00902 -0.00118 0.00633 188 4XZ -0.00069 0.00071 -0.00063 0.00111 -0.00043 189 4YZ 0.00077 -0.00108 0.00217 0.00148 0.00047 111 112 113 114 115 111 2PZ 0.46074 112 3S 0.01017 0.23162 113 3PX -0.00347 -0.03446 0.05548 114 3PY 0.00000 0.00000 0.00000 0.02777 115 3PZ 0.16105 -0.00047 0.00131 0.00000 0.06559 116 4XX -0.01504 -0.00001 0.00078 0.00000 -0.00236 117 4YY -0.00791 -0.01252 0.00632 0.00000 -0.00359 118 4ZZ 0.02222 0.00474 -0.00612 0.00000 0.00601 119 4XY 0.00000 0.00000 0.00000 0.00411 0.00000 120 4XZ -0.01530 0.00242 -0.00337 0.00000 -0.00256 121 4YZ 0.00000 0.00000 0.00000 -0.00225 0.00000 122 16 C 1S -0.00738 0.01015 0.01056 -0.00295 -0.00561 123 2S 0.01915 -0.01295 -0.01965 0.00741 0.00942 124 2PX -0.02701 0.04936 -0.00273 -0.03168 -0.01388 125 2PY 0.00820 -0.04940 -0.01597 -0.00309 0.00427 126 2PZ -0.00102 -0.00081 -0.03446 0.02777 -0.00634 127 3S 0.03497 0.00518 -0.02794 -0.00490 0.00687 128 3PX -0.02188 0.02303 -0.00701 -0.01051 -0.01224 129 3PY -0.00446 -0.02300 0.00175 0.00031 0.00257 130 3PZ -0.00484 0.01583 -0.01562 0.00461 -0.00742 131 4XX -0.00296 0.00059 0.00036 0.00021 -0.00345 132 4YY 0.00195 -0.00173 -0.00157 -0.00093 0.00071 133 4ZZ -0.00165 0.00098 0.00328 0.00015 0.00177 134 4XY 0.00251 -0.00263 -0.00344 0.00334 0.00021 135 4XZ 0.00166 0.00112 -0.00084 -0.00257 -0.00038 136 4YZ -0.00160 0.00502 0.00130 -0.00314 -0.00124 137 17 C 1S -0.00738 0.01015 0.01057 0.00295 -0.00561 138 2S 0.01915 -0.01295 -0.01966 -0.00741 0.00942 139 2PX -0.02701 0.04936 -0.00273 0.03168 -0.01388 140 2PY -0.00820 0.04940 0.01597 -0.00310 -0.00427 141 2PZ -0.00102 -0.00081 -0.03446 -0.02777 -0.00634 142 3S 0.03497 0.00518 -0.02795 0.00490 0.00687 143 3PX -0.02188 0.02303 -0.00701 0.01050 -0.01224 144 3PY 0.00446 0.02300 -0.00175 0.00031 -0.00257 145 3PZ -0.00484 0.01582 -0.01562 -0.00461 -0.00742 146 4XX -0.00296 0.00059 0.00036 -0.00021 -0.00345 147 4YY 0.00195 -0.00173 -0.00157 0.00093 0.00071 148 4ZZ -0.00165 0.00098 0.00328 -0.00015 0.00177 149 4XY -0.00251 0.00263 0.00344 0.00334 -0.00021 150 4XZ 0.00166 0.00112 -0.00084 0.00257 -0.00038 151 4YZ 0.00160 -0.00502 -0.00130 -0.00314 0.00124 152 18 H 1S 0.27567 0.10520 -0.03677 0.00000 0.08871 153 2S 0.22748 0.03138 -0.02458 0.00000 0.06330 154 19 H 1S -0.00881 0.02692 0.01896 -0.01604 0.00208 155 2S -0.02333 0.02466 0.02622 -0.01284 0.00067 156 20 H 1S -0.00881 0.02692 0.01896 0.01604 0.00208 157 2S -0.02333 0.02466 0.02622 0.01284 0.00067 158 21 H 1S -0.17364 0.11412 -0.06665 0.00000 -0.04683 159 2S -0.16455 0.03154 -0.03655 0.00000 -0.02966 160 22 O 1S 0.00806 0.02965 0.00241 -0.00259 -0.00277 161 2S -0.01879 -0.07504 -0.00617 0.00242 0.00519 162 2PX 0.03591 -0.04358 -0.01035 -0.07795 0.04615 163 2PY 0.06957 -0.09851 -0.06250 -0.01593 0.02572 164 2PZ -0.01034 0.00491 0.04481 0.01977 0.04519 165 3S -0.01698 -0.13434 -0.01247 -0.00765 0.01191 166 3PX 0.00576 -0.01209 -0.00014 -0.04106 0.02741 167 3PY 0.03801 -0.05908 -0.03572 -0.00584 0.01360 168 3PZ -0.02125 -0.00684 0.02734 0.00583 0.02750 169 4XX -0.00076 0.00254 -0.00327 0.00023 0.00008 170 4YY -0.00494 0.00995 0.00460 0.00088 -0.00198 171 4ZZ 0.00639 -0.00062 -0.00084 -0.00006 0.00090 172 4XY -0.00327 0.00667 -0.00074 0.00320 -0.00251 173 4XZ -0.00699 0.00039 0.00116 0.00090 -0.00266 174 4YZ -0.00679 -0.00166 -0.00140 -0.00067 -0.00418 175 23 O 1S 0.00806 0.02965 0.00241 0.00259 -0.00277 176 2S -0.01879 -0.07504 -0.00617 -0.00242 0.00519 177 2PX 0.03591 -0.04358 -0.01034 0.07796 0.04614 178 2PY -0.06956 0.09851 0.06251 -0.01594 -0.02572 179 2PZ -0.01034 0.00490 0.04481 -0.01977 0.04519 180 3S -0.01698 -0.13434 -0.01247 0.00766 0.01191 181 3PX 0.00575 -0.01209 -0.00013 0.04106 0.02740 182 3PY -0.03800 0.05908 0.03572 -0.00585 -0.01360 183 3PZ -0.02125 -0.00684 0.02735 -0.00583 0.02749 184 4XX -0.00076 0.00254 -0.00327 -0.00023 0.00008 185 4YY -0.00494 0.00995 0.00460 -0.00088 -0.00198 186 4ZZ 0.00638 -0.00062 -0.00084 0.00006 0.00090 187 4XY 0.00326 -0.00667 0.00074 0.00320 0.00251 188 4XZ -0.00699 0.00039 0.00116 -0.00090 -0.00266 189 4YZ 0.00679 0.00166 0.00140 -0.00067 0.00418 116 117 118 119 120 116 4XX 0.00243 117 4YY -0.00114 0.00355 118 4ZZ -0.00063 -0.00161 0.00259 119 4XY 0.00000 0.00000 0.00000 0.00351 120 4XZ 0.00114 -0.00048 -0.00084 0.00000 0.00234 121 4YZ 0.00000 0.00000 0.00000 -0.00055 0.00000 122 16 C 1S -0.00080 0.00216 -0.00173 0.00068 0.00080 123 2S 0.00210 -0.00472 0.00371 -0.00166 -0.00198 124 2PX -0.00733 0.00926 -0.00745 0.00086 0.00588 125 2PY -0.00190 0.00494 -0.00112 -0.00201 -0.00055 126 2PZ 0.00471 -0.00647 0.00216 -0.00227 -0.00268 127 3S -0.00284 -0.00306 0.00512 -0.00068 -0.00164 128 3PX -0.00316 0.00456 -0.00388 -0.00386 0.00126 129 3PY 0.00097 0.00140 -0.00126 -0.00347 0.00087 130 3PZ 0.00061 -0.00241 0.00064 0.00208 -0.00070 131 4XX -0.00048 0.00034 0.00021 -0.00027 -0.00104 132 4YY -0.00031 0.00017 0.00013 0.00068 0.00015 133 4ZZ 0.00078 -0.00013 -0.00067 -0.00053 0.00079 134 4XY -0.00045 0.00018 0.00033 0.00051 -0.00003 135 4XZ -0.00076 0.00039 0.00018 0.00063 0.00020 136 4YZ -0.00012 0.00003 -0.00020 -0.00023 -0.00020 137 17 C 1S -0.00080 0.00216 -0.00173 -0.00068 0.00080 138 2S 0.00210 -0.00472 0.00371 0.00166 -0.00198 139 2PX -0.00733 0.00926 -0.00745 -0.00086 0.00588 140 2PY 0.00190 -0.00494 0.00112 -0.00201 0.00055 141 2PZ 0.00471 -0.00647 0.00216 0.00226 -0.00268 142 3S -0.00284 -0.00306 0.00512 0.00068 -0.00164 143 3PX -0.00316 0.00456 -0.00388 0.00386 0.00126 144 3PY -0.00097 -0.00140 0.00126 -0.00347 -0.00087 145 3PZ 0.00061 -0.00241 0.00064 -0.00208 -0.00070 146 4XX -0.00048 0.00034 0.00021 0.00027 -0.00104 147 4YY -0.00031 0.00018 0.00013 -0.00068 0.00015 148 4ZZ 0.00078 -0.00013 -0.00067 0.00053 0.00079 149 4XY 0.00045 -0.00018 -0.00033 0.00051 0.00003 150 4XZ -0.00076 0.00039 0.00018 -0.00063 0.00020 151 4YZ 0.00012 -0.00003 0.00020 -0.00023 0.00020 152 18 H 1S -0.01009 -0.01175 0.01845 0.00000 -0.00998 153 2S -0.01136 -0.00629 0.01676 0.00000 -0.01245 154 19 H 1S 0.00020 -0.00001 -0.00167 -0.00039 0.00197 155 2S 0.00292 -0.00055 -0.00352 -0.00063 0.00320 156 20 H 1S 0.00020 -0.00001 -0.00167 0.00039 0.00197 157 2S 0.00292 -0.00055 -0.00352 0.00063 0.00320 158 21 H 1S 0.01187 -0.01320 -0.00197 0.00000 0.01733 159 2S 0.01580 -0.01025 -0.00598 0.00000 0.01985 160 22 O 1S 0.00099 -0.00619 0.00364 -0.00596 0.00064 161 2S -0.00186 0.01488 -0.00782 0.01406 -0.00192 162 2PX 0.02081 -0.02164 0.00451 -0.00417 0.00781 163 2PY -0.00949 0.00440 0.00733 -0.02791 0.00847 164 2PZ 0.01054 0.00453 -0.01649 0.01232 0.01796 165 3S -0.00485 0.02277 -0.01118 0.01301 0.00159 166 3PX 0.01458 -0.01357 0.00075 0.00047 0.00694 167 3PY -0.00613 0.00340 0.00409 -0.01783 0.00506 168 3PZ 0.00906 0.00146 -0.01069 0.00717 0.01304 169 4XX 0.00018 -0.00055 0.00024 -0.00004 0.00057 170 4YY 0.00064 -0.00033 -0.00056 0.00123 -0.00071 171 4ZZ -0.00056 -0.00034 0.00092 -0.00065 -0.00050 172 4XY -0.00093 0.00083 -0.00020 0.00007 -0.00009 173 4XZ 0.00004 0.00034 -0.00049 -0.00026 0.00035 174 4YZ 0.00001 -0.00022 0.00038 -0.00008 -0.00059 175 23 O 1S 0.00099 -0.00619 0.00364 0.00596 0.00064 176 2S -0.00186 0.01488 -0.00782 -0.01406 -0.00192 177 2PX 0.02081 -0.02164 0.00451 0.00417 0.00781 178 2PY 0.00949 -0.00439 -0.00733 -0.02791 -0.00847 179 2PZ 0.01053 0.00453 -0.01648 -0.01232 0.01796 180 3S -0.00485 0.02277 -0.01118 -0.01301 0.00159 181 3PX 0.01458 -0.01357 0.00075 -0.00047 0.00694 182 3PY 0.00613 -0.00339 -0.00409 -0.01783 -0.00506 183 3PZ 0.00906 0.00146 -0.01069 -0.00717 0.01304 184 4XX 0.00018 -0.00055 0.00024 0.00004 0.00057 185 4YY 0.00064 -0.00033 -0.00056 -0.00123 -0.00071 186 4ZZ -0.00056 -0.00034 0.00092 0.00065 -0.00050 187 4XY 0.00093 -0.00083 0.00020 0.00007 0.00009 188 4XZ 0.00004 0.00034 -0.00049 0.00026 0.00035 189 4YZ -0.00001 0.00022 -0.00038 -0.00008 0.00059 121 122 123 124 125 121 4YZ 0.00183 122 16 C 1S -0.00033 2.05261 123 2S 0.00056 -0.06335 0.33257 124 2PX -0.00624 -0.01175 0.01998 0.35371 125 2PY 0.00076 -0.00634 0.01501 -0.03630 0.42805 126 2PZ -0.00037 0.01404 -0.02170 0.01906 0.02886 127 3S 0.00114 -0.17198 0.27274 0.08758 -0.01081 128 3PX -0.00306 -0.02120 0.04291 0.18179 -0.03494 129 3PY 0.00150 -0.00657 0.00325 -0.04956 0.11867 130 3PZ -0.00113 0.00675 -0.02186 0.07208 -0.00935 131 4XX 0.00104 -0.01239 -0.01159 -0.01052 -0.00768 132 4YY -0.00032 -0.01714 -0.00125 0.00616 0.01253 133 4ZZ -0.00065 -0.01510 -0.00556 0.00140 -0.01278 134 4XY 0.00033 0.00069 -0.00120 -0.00172 -0.00375 135 4XZ -0.00006 0.00382 -0.00899 0.00965 0.01029 136 4YZ 0.00012 -0.00389 0.00798 0.01323 -0.00743 137 17 C 1S 0.00033 0.01932 -0.04074 -0.01094 -0.08149 138 2S -0.00056 -0.04074 0.07597 0.02250 0.16744 139 2PX 0.00624 -0.01093 0.02248 0.16291 -0.01404 140 2PY 0.00076 0.08149 -0.16745 0.01402 -0.32253 141 2PZ 0.00037 -0.00945 0.01923 0.10688 -0.03102 142 3S -0.00114 0.00367 0.02478 0.04730 0.13773 143 3PX 0.00306 -0.00176 0.00269 0.10792 -0.01351 144 3PY 0.00150 0.00213 -0.01919 0.01646 -0.09538 145 3PZ 0.00113 -0.00504 0.01675 0.06605 -0.03741 146 4XX -0.00104 0.00306 -0.00698 0.00153 -0.01249 147 4YY 0.00032 -0.00652 0.01196 -0.00050 0.00768 148 4ZZ 0.00065 0.00376 -0.00871 -0.00354 -0.01074 149 4XY 0.00033 0.00011 -0.00072 -0.01305 0.00508 150 4XZ 0.00006 -0.00126 0.00299 -0.00134 0.00510 151 4YZ 0.00012 -0.00093 0.00176 -0.00411 -0.00039 152 18 H 1S 0.00000 -0.00640 0.01541 -0.02378 -0.00702 153 2S 0.00000 -0.00610 0.01494 -0.04144 0.00542 154 19 H 1S -0.00185 -0.06712 0.13219 0.07496 -0.16957 155 2S -0.00225 -0.01673 0.03913 0.03834 -0.14225 156 20 H 1S 0.00185 0.01685 -0.03778 -0.01256 -0.04264 157 2S 0.00225 0.02111 -0.04292 -0.02474 -0.07153 158 21 H 1S 0.00000 -0.00128 0.00251 -0.00525 -0.00494 159 2S 0.00000 0.00095 -0.00188 -0.03557 0.00678 160 22 O 1S 0.00161 -0.00167 0.00506 -0.00606 0.00188 161 2S -0.00408 0.00707 -0.01595 0.01455 -0.01745 162 2PX 0.01288 0.00948 -0.02371 -0.05405 -0.04110 163 2PY 0.00886 -0.02371 0.05641 -0.02194 0.05732 164 2PZ 0.02082 0.00043 -0.00377 -0.05069 0.04293 165 3S -0.00066 -0.00448 -0.00280 0.04409 0.02609 166 3PX 0.00860 0.00713 -0.01771 -0.04782 -0.02586 167 3PY 0.00510 -0.01440 0.03755 -0.02403 0.04145 168 3PZ 0.01493 0.00259 -0.00728 -0.05534 0.03221 169 4XX 0.00022 0.00035 -0.00011 0.00296 -0.00359 170 4YY -0.00036 0.00145 -0.00240 0.00041 -0.00269 171 4ZZ -0.00039 0.00100 -0.00105 -0.00402 -0.00273 172 4XY -0.00046 0.00095 -0.00216 0.00302 -0.00611 173 4XZ -0.00001 0.00014 -0.00039 0.00122 -0.00119 174 4YZ -0.00096 -0.00075 0.00153 -0.00079 0.00423 175 23 O 1S -0.00161 0.00575 -0.00817 0.02660 0.00953 176 2S 0.00408 -0.01014 0.01260 -0.06255 -0.03255 177 2PX -0.01288 -0.05526 0.11974 -0.16218 -0.10593 178 2PY 0.00886 -0.02649 0.05513 -0.08197 -0.03445 179 2PZ -0.02082 0.03854 -0.07486 0.18838 0.07734 180 3S 0.00066 0.00859 -0.01458 -0.03691 0.02899 181 3PX -0.00860 -0.02442 0.05738 -0.09466 -0.05562 182 3PY 0.00510 -0.02158 0.04411 -0.05063 -0.03049 183 3PZ -0.01493 0.01945 -0.03658 0.09282 0.04358 184 4XX -0.00022 -0.00264 0.00396 0.00732 -0.00643 185 4YY 0.00036 -0.00114 0.00121 -0.00361 -0.00068 186 4ZZ 0.00039 -0.00134 0.00154 -0.00647 -0.00547 187 4XY -0.00046 -0.00424 0.00848 -0.00830 0.00376 188 4XZ 0.00001 0.00528 -0.00877 0.00426 0.00366 189 4YZ -0.00096 0.00346 -0.00613 0.01220 -0.00314 126 127 128 129 130 126 2PZ 0.37249 127 3S -0.02660 0.29974 128 3PX 0.08694 0.06707 0.12474 129 3PY -0.01996 0.00400 -0.03310 0.05431 130 3PZ 0.15202 0.00051 0.06146 -0.02262 0.08173 131 4XX 0.01099 -0.00903 -0.00247 -0.00219 0.00351 132 4YY -0.00529 -0.00021 -0.00008 0.00157 -0.00049 133 4ZZ -0.00454 -0.00500 0.00044 -0.00161 -0.00234 134 4XY 0.01206 -0.00208 0.00129 -0.00261 0.00470 135 4XZ -0.00676 -0.00357 0.00042 0.00122 0.00012 136 4YZ -0.00864 0.01236 0.00582 -0.00152 -0.00033 137 17 C 1S -0.00945 0.00368 -0.00177 -0.00213 -0.00504 138 2S 0.01923 0.02478 0.00270 0.01918 0.01675 139 2PX 0.10689 0.04728 0.10792 -0.01647 0.06605 140 2PY 0.03102 -0.13774 0.01351 -0.09537 0.03741 141 2PZ 0.12971 0.06412 0.06752 -0.01934 0.08652 142 3S 0.06414 -0.03679 0.02456 -0.00691 0.03436 143 3PX 0.06753 0.02455 0.06259 -0.01792 0.05315 144 3PY 0.01934 0.00690 0.01792 -0.01861 0.01742 145 3PZ 0.08652 0.03435 0.05315 -0.01742 0.04910 146 4XX 0.00060 -0.00353 0.00135 -0.00402 0.00175 147 4YY 0.00132 0.01095 0.00199 0.00317 -0.00132 148 4ZZ -0.00492 -0.00908 -0.00425 -0.00188 -0.00196 149 4XY -0.00442 -0.00647 -0.00819 0.00235 -0.00436 150 4XZ -0.00098 0.00359 0.00003 0.00294 -0.00229 151 4YZ -0.01358 0.00473 -0.00509 0.00302 -0.00620 152 18 H 1S 0.01456 0.03114 -0.01290 -0.01181 0.00640 153 2S 0.01429 0.02964 -0.01986 -0.00733 0.00350 154 19 H 1S -0.18397 0.13428 0.02269 -0.03640 -0.06120 155 2S -0.16121 0.04263 -0.00485 -0.02193 -0.05495 156 20 H 1S -0.00218 -0.07012 -0.00642 -0.02494 -0.00022 157 2S 0.00607 -0.06765 -0.00799 -0.02647 -0.00149 158 21 H 1S 0.00591 -0.00401 -0.00738 0.00321 0.00178 159 2S -0.02528 -0.02482 -0.03243 0.01793 -0.02143 160 22 O 1S 0.00720 -0.02204 0.00010 -0.00839 -0.00190 161 2S -0.01528 0.04462 -0.00142 0.01356 0.00723 162 2PX -0.03137 -0.03900 -0.06129 -0.00425 -0.00347 163 2PY 0.01760 0.12850 0.02258 0.07207 -0.02405 164 2PZ -0.05473 -0.01854 -0.06051 0.04181 -0.03842 165 3S -0.04175 0.08732 0.00887 0.03795 -0.00346 166 3PX -0.03640 -0.03136 -0.05161 0.00043 -0.01115 167 3PY 0.00843 0.08186 0.00997 0.05021 -0.01958 168 3PZ -0.04923 -0.02233 -0.05505 0.03131 -0.03403 169 4XX 0.00422 0.00069 0.00177 -0.00133 0.00260 170 4YY 0.00110 -0.00732 -0.00045 -0.00374 0.00171 171 4ZZ -0.00165 -0.00196 -0.00144 -0.00125 -0.00161 172 4XY 0.00029 0.00006 0.00314 -0.00169 0.00009 173 4XZ -0.00038 -0.00026 0.00114 0.00043 -0.00069 174 4YZ -0.00014 -0.00025 -0.00006 -0.00031 0.00022 175 23 O 1S -0.02436 0.03492 -0.00475 0.01020 0.00953 176 2S 0.05495 -0.08913 0.01373 -0.02120 -0.02437 177 2PX 0.18094 0.03540 -0.03146 -0.01151 0.03241 178 2PY 0.07954 0.06759 0.02145 0.04808 0.00629 179 2PZ -0.08638 -0.08964 0.07252 0.03328 -0.03093 180 3S 0.05864 -0.13468 0.02485 -0.01207 -0.02986 181 3PX 0.08461 0.00258 -0.02166 0.00067 0.00691 182 3PY 0.06484 0.05256 0.01953 0.02863 0.00930 183 3PZ -0.06404 -0.05651 0.03127 0.02423 -0.02964 184 4XX 0.00497 0.00520 0.00493 -0.00303 0.00340 185 4YY 0.00434 0.00233 0.00108 0.00265 0.00113 186 4ZZ -0.00850 0.00370 -0.00568 -0.00102 -0.00309 187 4XY 0.00942 0.00425 -0.00179 0.00214 0.00152 188 4XZ -0.00104 -0.00578 0.00025 0.00086 0.00111 189 4YZ -0.00307 -0.00522 0.00470 -0.00169 0.00029 131 132 133 134 135 131 4XX 0.00257 132 4YY -0.00066 0.00122 133 4ZZ -0.00051 -0.00036 0.00177 134 4XY 0.00076 -0.00008 -0.00055 0.00157 135 4XZ -0.00029 0.00086 -0.00049 -0.00038 0.00159 136 4YZ -0.00050 0.00004 0.00000 -0.00056 0.00008 137 17 C 1S 0.00306 -0.00652 0.00376 -0.00011 -0.00126 138 2S -0.00698 0.01196 -0.00871 0.00072 0.00299 139 2PX 0.00153 -0.00050 -0.00354 0.01305 -0.00134 140 2PY 0.01249 -0.00768 0.01074 0.00508 -0.00510 141 2PZ 0.00060 0.00132 -0.00492 0.00442 -0.00098 142 3S -0.00353 0.01095 -0.00908 0.00648 0.00359 143 3PX 0.00135 0.00199 -0.00425 0.00819 0.00003 144 3PY 0.00402 -0.00317 0.00188 0.00235 -0.00294 145 3PZ 0.00175 -0.00132 -0.00196 0.00436 -0.00229 146 4XX 0.00068 -0.00030 0.00019 -0.00013 -0.00006 147 4YY -0.00030 -0.00012 -0.00031 0.00009 -0.00025 148 4ZZ 0.00019 -0.00031 0.00079 0.00000 -0.00011 149 4XY 0.00013 -0.00009 0.00000 0.00003 -0.00031 150 4XZ -0.00006 -0.00025 -0.00011 0.00031 0.00001 151 4YZ -0.00048 0.00008 0.00019 -0.00058 0.00019 152 18 H 1S 0.00094 0.00056 -0.00334 0.00174 0.00116 153 2S 0.00366 0.00073 -0.00572 0.00256 0.00167 154 19 H 1S -0.00934 -0.00167 0.00676 -0.00634 -0.00355 155 2S -0.00724 -0.00147 0.00844 -0.00604 -0.00266 156 20 H 1S 0.00263 0.00051 0.00228 0.00243 -0.00114 157 2S 0.00349 -0.00296 0.00487 0.00041 -0.00217 158 21 H 1S -0.00398 -0.00002 0.00291 -0.00086 -0.00022 159 2S -0.00782 0.00013 0.00705 -0.00259 -0.00116 160 22 O 1S 0.00001 -0.00112 -0.00027 0.00006 -0.00024 161 2S 0.00037 0.00166 0.00067 0.00010 0.00049 162 2PX -0.00316 0.00309 0.00288 -0.00582 0.00024 163 2PY 0.00010 -0.00537 0.00049 0.00300 -0.00140 164 2PZ -0.00257 -0.00238 0.00310 0.00420 -0.00091 165 3S -0.00164 0.00285 -0.00035 0.00067 0.00291 166 3PX -0.00260 0.00146 0.00278 -0.00413 0.00006 167 3PY 0.00019 -0.00403 0.00066 0.00134 -0.00124 168 3PZ -0.00153 -0.00135 0.00229 0.00166 -0.00035 169 4XX -0.00003 0.00007 -0.00004 0.00054 -0.00008 170 4YY 0.00023 0.00005 -0.00002 -0.00036 -0.00014 171 4ZZ 0.00020 -0.00008 0.00005 -0.00011 0.00004 172 4XY 0.00042 -0.00039 0.00016 0.00033 -0.00011 173 4XZ 0.00002 -0.00029 0.00022 0.00000 -0.00009 174 4YZ -0.00011 0.00036 -0.00031 -0.00040 0.00015 175 23 O 1S -0.00322 0.00182 -0.00090 -0.00469 0.00505 176 2S 0.00839 -0.00409 0.00235 0.01079 -0.01161 177 2PX -0.00944 -0.00918 0.01399 0.00448 -0.02005 178 2PY 0.01046 -0.01653 0.00639 -0.01261 -0.01476 179 2PZ -0.02940 0.00565 0.02477 -0.01651 0.00340 180 3S 0.00468 -0.00025 0.00267 0.01469 -0.00972 181 3PX -0.00783 -0.00558 0.01124 -0.00028 -0.01187 182 3PY 0.00632 -0.01096 0.00436 -0.00711 -0.01042 183 3PZ -0.02040 0.00316 0.01746 -0.01091 0.00065 184 4XX -0.00032 -0.00004 0.00019 0.00022 -0.00006 185 4YY 0.00061 -0.00085 0.00032 -0.00094 -0.00074 186 4ZZ 0.00039 0.00003 -0.00048 0.00014 0.00023 187 4XY -0.00057 -0.00024 0.00030 0.00006 -0.00079 188 4XZ 0.00006 0.00022 -0.00002 -0.00024 0.00065 189 4YZ -0.00114 0.00030 0.00107 -0.00033 0.00029 136 137 138 139 140 136 4YZ 0.00181 137 17 C 1S 0.00093 2.05261 138 2S -0.00176 -0.06334 0.33256 139 2PX 0.00411 -0.01176 0.01998 0.35371 140 2PY -0.00039 0.00634 -0.01501 0.03630 0.42804 141 2PZ 0.01358 0.01404 -0.02170 0.01905 -0.02886 142 3S -0.00473 -0.17199 0.27274 0.08759 0.01081 143 3PX 0.00509 -0.02120 0.04292 0.18179 0.03494 144 3PY 0.00302 0.00657 -0.00325 0.04956 0.11867 145 3PZ 0.00620 0.00674 -0.02185 0.07208 0.00935 146 4XX 0.00048 -0.01239 -0.01159 -0.01053 0.00768 147 4YY -0.00008 -0.01714 -0.00125 0.00616 -0.01253 148 4ZZ -0.00019 -0.01510 -0.00556 0.00141 0.01278 149 4XY -0.00058 -0.00069 0.00120 0.00172 -0.00375 150 4XZ -0.00019 0.00382 -0.00899 0.00965 -0.01029 151 4YZ 0.00061 0.00389 -0.00798 -0.01323 -0.00743 152 18 H 1S 0.00005 -0.00640 0.01541 -0.02378 0.00702 153 2S -0.00088 -0.00610 0.01494 -0.04144 -0.00542 154 19 H 1S 0.01346 0.01686 -0.03778 -0.01256 0.04264 155 2S 0.01024 0.02111 -0.04292 -0.02474 0.07154 156 20 H 1S -0.00701 -0.06712 0.13219 0.07496 0.16956 157 2S -0.00665 -0.01673 0.03913 0.03835 0.14224 158 21 H 1S -0.00136 -0.00128 0.00251 -0.00526 0.00494 159 2S -0.00381 0.00095 -0.00188 -0.03558 -0.00677 160 22 O 1S -0.00031 0.00575 -0.00817 0.02660 -0.00953 161 2S 0.00054 -0.01014 0.01261 -0.06256 0.03255 162 2PX 0.00542 -0.05526 0.11974 -0.16219 0.10594 163 2PY -0.00364 0.02649 -0.05513 0.08198 -0.03446 164 2PZ -0.00347 0.03854 -0.07485 0.18836 -0.07734 165 3S 0.00097 0.00859 -0.01458 -0.03691 -0.02899 166 3PX 0.00252 -0.02442 0.05738 -0.09467 0.05562 167 3PY -0.00270 0.02158 -0.04411 0.05063 -0.03050 168 3PZ -0.00313 0.01944 -0.03657 0.09280 -0.04358 169 4XX 0.00008 -0.00264 0.00396 0.00732 0.00643 170 4YY 0.00034 -0.00114 0.00121 -0.00361 0.00068 171 4ZZ -0.00041 -0.00134 0.00154 -0.00647 0.00547 172 4XY -0.00019 0.00424 -0.00849 0.00830 0.00376 173 4XZ 0.00008 0.00528 -0.00877 0.00426 -0.00366 174 4YZ 0.00004 -0.00346 0.00613 -0.01220 -0.00314 175 23 O 1S 0.00413 -0.00167 0.00506 -0.00606 -0.00187 176 2S -0.00922 0.00707 -0.01595 0.01455 0.01745 177 2PX -0.01220 0.00948 -0.02371 -0.05405 0.04110 178 2PY 0.00927 0.02371 -0.05641 0.02195 0.05732 179 2PZ 0.00084 0.00043 -0.00377 -0.05069 -0.04293 180 3S -0.01448 -0.00448 -0.00280 0.04409 -0.02609 181 3PX -0.00699 0.00713 -0.01771 -0.04781 0.02587 182 3PY 0.00564 0.01439 -0.03755 0.02403 0.04145 183 3PZ -0.00083 0.00260 -0.00728 -0.05535 -0.03220 184 4XX 0.00013 0.00035 -0.00011 0.00296 0.00359 185 4YY 0.00074 0.00145 -0.00240 0.00041 0.00269 186 4ZZ 0.00017 0.00100 -0.00105 -0.00402 0.00273 187 4XY -0.00053 -0.00095 0.00216 -0.00302 -0.00611 188 4XZ 0.00001 0.00014 -0.00039 0.00122 0.00119 189 4YZ 0.00010 0.00075 -0.00153 0.00079 0.00423 141 142 143 144 145 141 2PZ 0.37249 142 3S -0.02659 0.29975 143 3PX 0.08694 0.06708 0.12474 144 3PY 0.01996 -0.00400 0.03310 0.05431 145 3PZ 0.15201 0.00052 0.06146 0.02262 0.08173 146 4XX 0.01099 -0.00903 -0.00247 0.00219 0.00351 147 4YY -0.00529 -0.00021 -0.00008 -0.00157 -0.00049 148 4ZZ -0.00455 -0.00500 0.00044 0.00161 -0.00234 149 4XY -0.01206 0.00208 -0.00129 -0.00261 -0.00470 150 4XZ -0.00675 -0.00357 0.00042 -0.00122 0.00012 151 4YZ 0.00865 -0.01236 -0.00582 -0.00152 0.00033 152 18 H 1S 0.01456 0.03114 -0.01290 0.01181 0.00640 153 2S 0.01429 0.02964 -0.01986 0.00734 0.00349 154 19 H 1S -0.00218 -0.07012 -0.00642 0.02494 -0.00021 155 2S 0.00608 -0.06766 -0.00799 0.02647 -0.00149 156 20 H 1S -0.18398 0.13428 0.02268 0.03640 -0.06120 157 2S -0.16122 0.04263 -0.00485 0.02193 -0.05495 158 21 H 1S 0.00591 -0.00402 -0.00738 -0.00321 0.00178 159 2S -0.02528 -0.02482 -0.03243 -0.01793 -0.02142 160 22 O 1S -0.02436 0.03492 -0.00475 -0.01020 0.00953 161 2S 0.05495 -0.08913 0.01373 0.02120 -0.02438 162 2PX 0.18093 0.03540 -0.03147 0.01151 0.03241 163 2PY -0.07954 -0.06759 -0.02144 0.04808 -0.00629 164 2PZ -0.08637 -0.08964 0.07251 -0.03329 -0.03092 165 3S 0.05865 -0.13468 0.02485 0.01206 -0.02986 166 3PX 0.08460 0.00258 -0.02167 -0.00067 0.00691 167 3PY -0.06484 -0.05257 -0.01953 0.02862 -0.00931 168 3PZ -0.06404 -0.05651 0.03126 -0.02424 -0.02964 169 4XX 0.00497 0.00520 0.00493 0.00303 0.00340 170 4YY 0.00434 0.00233 0.00108 -0.00265 0.00113 171 4ZZ -0.00850 0.00370 -0.00568 0.00102 -0.00309 172 4XY -0.00941 -0.00425 0.00179 0.00214 -0.00152 173 4XZ -0.00104 -0.00578 0.00025 -0.00086 0.00111 174 4YZ 0.00307 0.00522 -0.00470 -0.00169 -0.00029 175 23 O 1S 0.00720 -0.02204 0.00010 0.00840 -0.00190 176 2S -0.01528 0.04462 -0.00143 -0.01356 0.00723 177 2PX -0.03137 -0.03900 -0.06130 0.00426 -0.00346 178 2PY -0.01760 -0.12850 -0.02257 0.07208 0.02405 179 2PZ -0.05473 -0.01854 -0.06052 -0.04181 -0.03841 180 3S -0.04175 0.08733 0.00886 -0.03795 -0.00346 181 3PX -0.03640 -0.03136 -0.05162 -0.00043 -0.01115 182 3PY -0.00843 -0.08186 -0.00997 0.05021 0.01958 183 3PZ -0.04923 -0.02234 -0.05506 -0.03131 -0.03402 184 4XX 0.00422 0.00069 0.00177 0.00133 0.00260 185 4YY 0.00110 -0.00732 -0.00045 0.00374 0.00171 186 4ZZ -0.00165 -0.00196 -0.00144 0.00125 -0.00161 187 4XY -0.00029 -0.00006 -0.00314 -0.00169 -0.00009 188 4XZ -0.00038 -0.00026 0.00114 -0.00043 -0.00069 189 4YZ 0.00014 0.00025 0.00006 -0.00031 -0.00022 146 147 148 149 150 146 4XX 0.00257 147 4YY -0.00066 0.00122 148 4ZZ -0.00051 -0.00036 0.00177 149 4XY -0.00076 0.00008 0.00055 0.00157 150 4XZ -0.00029 0.00086 -0.00049 0.00038 0.00159 151 4YZ 0.00050 -0.00004 0.00000 -0.00056 -0.00008 152 18 H 1S 0.00094 0.00056 -0.00334 -0.00174 0.00116 153 2S 0.00366 0.00073 -0.00572 -0.00256 0.00167 154 19 H 1S 0.00263 0.00051 0.00228 -0.00243 -0.00114 155 2S 0.00349 -0.00296 0.00487 -0.00041 -0.00216 156 20 H 1S -0.00934 -0.00167 0.00676 0.00634 -0.00355 157 2S -0.00724 -0.00147 0.00845 0.00604 -0.00266 158 21 H 1S -0.00398 -0.00002 0.00291 0.00086 -0.00022 159 2S -0.00782 0.00013 0.00705 0.00259 -0.00116 160 22 O 1S -0.00322 0.00182 -0.00090 0.00470 0.00505 161 2S 0.00839 -0.00409 0.00235 -0.01079 -0.01161 162 2PX -0.00944 -0.00918 0.01398 -0.00448 -0.02005 163 2PY -0.01046 0.01653 -0.00638 -0.01261 0.01476 164 2PZ -0.02940 0.00565 0.02477 0.01651 0.00340 165 3S 0.00468 -0.00024 0.00267 -0.01469 -0.00972 166 3PX -0.00783 -0.00558 0.01124 0.00028 -0.01187 167 3PY -0.00632 0.01096 -0.00436 -0.00711 0.01042 168 3PZ -0.02040 0.00316 0.01746 0.01091 0.00065 169 4XX -0.00032 -0.00004 0.00019 -0.00022 -0.00006 170 4YY 0.00061 -0.00085 0.00032 0.00094 -0.00074 171 4ZZ 0.00039 0.00003 -0.00048 -0.00014 0.00023 172 4XY 0.00057 0.00024 -0.00030 0.00006 0.00079 173 4XZ 0.00006 0.00022 -0.00002 0.00024 0.00065 174 4YZ 0.00114 -0.00030 -0.00107 -0.00033 -0.00029 175 23 O 1S 0.00001 -0.00112 -0.00027 -0.00006 -0.00024 176 2S 0.00037 0.00166 0.00067 -0.00010 0.00049 177 2PX -0.00316 0.00309 0.00288 0.00582 0.00024 178 2PY -0.00010 0.00537 -0.00049 0.00299 0.00140 179 2PZ -0.00257 -0.00238 0.00310 -0.00420 -0.00091 180 3S -0.00164 0.00285 -0.00035 -0.00067 0.00291 181 3PX -0.00260 0.00146 0.00278 0.00413 0.00006 182 3PY -0.00019 0.00403 -0.00066 0.00134 0.00124 183 3PZ -0.00153 -0.00135 0.00229 -0.00166 -0.00035 184 4XX -0.00003 0.00007 -0.00004 -0.00054 -0.00008 185 4YY 0.00023 0.00005 -0.00002 0.00036 -0.00014 186 4ZZ 0.00020 -0.00008 0.00005 0.00011 0.00004 187 4XY -0.00042 0.00039 -0.00016 0.00033 0.00011 188 4XZ 0.00002 -0.00029 0.00022 0.00000 -0.00009 189 4YZ 0.00011 -0.00036 0.00031 -0.00040 -0.00015 151 152 153 154 155 151 4YZ 0.00181 152 18 H 1S -0.00005 0.22384 153 2S 0.00088 0.16995 0.15546 154 19 H 1S 0.00701 -0.00859 -0.01971 0.21512 155 2S 0.00665 -0.02133 -0.03375 0.15897 0.14253 156 20 H 1S -0.01345 -0.00859 -0.01971 -0.00991 -0.00501 157 2S -0.01024 -0.02133 -0.03375 -0.00501 -0.00014 158 21 H 1S 0.00136 -0.04284 -0.07925 0.00315 0.01187 159 2S 0.00381 -0.08779 -0.11042 0.00885 0.02652 160 22 O 1S -0.00413 0.01124 0.00725 -0.00279 -0.00197 161 2S 0.00922 -0.02518 -0.01492 0.00879 0.00720 162 2PX 0.01220 -0.00183 -0.02326 0.02792 0.05716 163 2PY 0.00926 0.01429 0.03433 -0.02038 -0.04583 164 2PZ -0.00084 -0.06396 -0.11724 -0.00864 0.00700 165 3S 0.01448 -0.05215 -0.03217 0.01003 -0.00120 166 3PX 0.00699 -0.01061 -0.03137 0.02086 0.04128 167 3PY 0.00564 0.00657 0.02008 -0.01409 -0.02974 168 3PZ 0.00083 -0.05253 -0.08472 -0.00677 0.00660 169 4XX -0.00013 0.00088 -0.00049 -0.00019 0.00011 170 4YY -0.00074 0.00015 -0.00212 0.00068 0.00223 171 4ZZ -0.00017 0.00490 0.00625 -0.00004 -0.00076 172 4XY -0.00053 0.00129 0.00065 0.00091 -0.00028 173 4XZ -0.00001 -0.00491 -0.00411 0.00087 0.00097 174 4YZ 0.00010 -0.00201 0.00132 -0.00058 -0.00074 175 23 O 1S 0.00031 0.01124 0.00725 0.01282 0.01379 176 2S -0.00054 -0.02518 -0.01492 -0.02690 -0.02820 177 2PX -0.00542 -0.00183 -0.02325 -0.01029 -0.00388 178 2PY -0.00364 -0.01430 -0.03434 0.02051 0.02784 179 2PZ 0.00347 -0.06395 -0.11723 0.05199 0.09371 180 3S -0.00097 -0.05215 -0.03217 -0.06287 -0.05495 181 3PX -0.00252 -0.01061 -0.03136 0.00200 0.01335 182 3PY -0.00270 -0.00658 -0.02009 0.01345 0.01587 183 3PZ 0.00313 -0.05252 -0.08471 0.04015 0.06766 184 4XX -0.00008 0.00088 -0.00049 0.00263 0.00065 185 4YY -0.00034 0.00015 -0.00212 0.00078 0.00208 186 4ZZ 0.00041 0.00490 0.00625 0.00410 0.00237 187 4XY -0.00019 -0.00129 -0.00065 -0.00297 -0.00282 188 4XZ -0.00008 -0.00491 -0.00411 -0.00342 -0.00108 189 4YZ 0.00004 0.00201 -0.00132 0.00327 0.00477 156 157 158 159 160 156 20 H 1S 0.21512 157 2S 0.15898 0.14253 158 21 H 1S 0.00315 0.01187 0.22402 159 2S 0.00886 0.02652 0.19018 0.21158 160 22 O 1S 0.01282 0.01379 0.00801 0.00100 2.07561 161 2S -0.02690 -0.02820 -0.02061 -0.00590 -0.17780 162 2PX -0.01029 -0.00387 0.06403 0.12384 0.00635 163 2PY -0.02051 -0.02784 0.01287 0.03427 -0.03934 164 2PZ 0.05199 0.09372 0.05216 0.13128 -0.01474 165 3S -0.06287 -0.05495 -0.03251 0.00356 -0.24635 166 3PX 0.00200 0.01335 0.05656 0.09830 0.00455 167 3PY -0.01345 -0.01587 0.00786 0.02122 -0.02576 168 3PZ 0.04015 0.06767 0.04856 0.10796 -0.01067 169 4XX 0.00263 0.00065 0.00535 0.00405 -0.01619 170 4YY 0.00078 0.00208 -0.00056 -0.00324 -0.01262 171 4ZZ 0.00410 0.00237 -0.00300 -0.00390 -0.01277 172 4XY 0.00297 0.00282 0.00115 -0.00318 -0.00166 173 4XZ -0.00342 -0.00108 0.00171 0.00188 0.00340 174 4YZ -0.00327 -0.00477 0.00049 -0.00198 0.00109 175 23 O 1S -0.00279 -0.00197 0.00801 0.00100 0.00077 176 2S 0.00879 0.00720 -0.02060 -0.00590 -0.00160 177 2PX 0.02792 0.05717 0.06403 0.12383 0.00910 178 2PY 0.02038 0.04583 -0.01287 -0.03427 0.01112 179 2PZ -0.00863 0.00700 0.05216 0.13128 -0.00309 180 3S 0.01003 -0.00120 -0.03250 0.00356 -0.01102 181 3PX 0.02086 0.04128 0.05656 0.09830 0.01177 182 3PY 0.01408 0.02973 -0.00786 -0.02122 0.00498 183 3PZ -0.00677 0.00661 0.04856 0.10795 -0.00396 184 4XX -0.00019 0.00011 0.00535 0.00405 0.00000 185 4YY 0.00068 0.00223 -0.00056 -0.00325 0.00031 186 4ZZ -0.00004 -0.00076 -0.00300 -0.00390 -0.00004 187 4XY -0.00091 0.00028 -0.00115 0.00318 0.00099 188 4XZ 0.00087 0.00097 0.00171 0.00188 -0.00039 189 4YZ 0.00058 0.00074 -0.00049 0.00198 -0.00056 161 162 163 164 165 161 2S 0.50274 162 2PX -0.01602 0.61891 163 2PY 0.07419 -0.05185 0.66751 164 2PZ 0.02196 0.12921 0.00019 0.74389 165 3S 0.59440 -0.01666 0.21223 0.11216 0.76070 166 3PX -0.01073 0.37209 -0.06150 0.14986 -0.01067 167 3PY 0.04951 -0.05986 0.42595 0.00049 0.13518 168 3PZ 0.01635 0.13509 0.00838 0.49385 0.07656 169 4XX -0.00080 0.00624 0.00495 0.00255 -0.00067 170 4YY -0.00841 0.00036 -0.04101 0.00096 -0.01783 171 4ZZ -0.00781 -0.00492 0.00627 -0.01861 -0.01080 172 4XY 0.00377 -0.02715 0.00460 -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 -0.00309 -0.01101 176 2S 0.00452 -0.01813 0.02883 0.00328 0.02308 177 2PX -0.01813 0.00973 0.00656 0.01635 -0.07521 178 2PY -0.02882 -0.00655 0.13503 -0.00429 -0.06164 179 2PZ 0.00329 0.01636 0.00428 -0.01313 0.01885 180 3S 0.02308 -0.07519 0.06164 0.01886 0.06982 181 3PX -0.02562 0.02101 0.00494 0.01557 -0.06315 182 3PY -0.01321 -0.01229 0.10395 -0.00627 -0.03227 183 3PZ 0.00692 0.01000 0.00410 -0.01052 0.01403 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 0.00079 -0.00135 0.00033 187 4XY -0.00234 0.00159 0.00245 0.00155 -0.00364 188 4XZ 0.00093 0.00036 -0.00260 0.00269 0.00163 189 4YZ 0.00137 0.00055 -0.00314 -0.00084 0.00165 166 167 168 169 170 166 3PX 0.23554 167 3PY -0.05354 0.27450 168 3PZ 0.12926 0.00432 0.33563 169 4XX 0.00334 0.00251 0.00185 0.00074 170 4YY 0.00225 -0.02579 -0.00021 -0.00028 0.00293 171 4ZZ -0.00471 0.00415 -0.01188 0.00002 -0.00029 172 4XY -0.01606 0.00408 -0.00536 -0.00009 -0.00013 173 4XZ -0.00439 0.00133 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 -0.00396 0.00000 0.00031 176 2S -0.02562 0.01321 0.00692 0.00009 -0.00108 177 2PX 0.02100 0.01230 0.01000 0.00255 -0.00115 178 2PY -0.00494 0.10394 -0.00411 -0.00359 0.00255 179 2PZ 0.01557 0.00627 -0.01052 -0.00261 -0.00063 180 3S -0.06314 0.03228 0.01404 0.00030 -0.00505 181 3PX 0.02451 0.00922 0.01261 0.00108 -0.00019 182 3PY -0.00922 0.07744 -0.00649 -0.00177 0.00042 183 3PZ 0.01261 0.00649 -0.00574 -0.00182 -0.00090 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 -0.17780 177 2PX 0.00203 -0.00159 0.00036 -0.00055 0.00635 178 2PY -0.00079 0.00245 0.00260 -0.00314 0.03934 179 2PZ -0.00134 -0.00155 0.00269 0.00084 -0.01474 180 3S 0.00033 0.00364 0.00163 -0.00165 -0.24635 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 -0.01067 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 -0.01602 0.61891 178 2PY -0.07419 0.05186 0.66750 179 2PZ 0.02197 0.12920 -0.00019 0.74388 180 3S 0.59441 -0.01666 -0.21223 0.11217 0.76071 181 3PX -0.01074 0.37209 0.06151 0.14985 -0.01067 182 3PY -0.04951 0.05986 0.42594 -0.00049 -0.13517 183 3PZ 0.01635 0.13508 -0.00838 0.49384 0.07657 184 4XX -0.00080 0.00624 -0.00495 0.00255 -0.00067 185 4YY -0.00841 0.00035 0.04101 0.00096 -0.01783 186 4ZZ -0.00781 -0.00492 -0.00627 -0.01861 -0.01080 187 4XY -0.00377 0.02715 0.00460 0.00501 -0.00352 188 4XZ -0.00727 -0.00844 -0.00122 0.00375 -0.00700 189 4YZ 0.00217 0.00342 -0.00832 0.02954 0.00677 181 182 183 184 185 181 3PX 0.23555 182 3PY 0.05354 0.27450 183 3PZ 0.12925 -0.00432 0.33562 184 4XX 0.00334 -0.00251 0.00185 0.00074 185 4YY 0.00225 0.02579 -0.00021 -0.00028 0.00293 186 4ZZ -0.00471 -0.00415 -0.01188 0.00002 -0.00029 187 4XY 0.01606 0.00408 0.00536 0.00009 0.00013 188 4XZ -0.00439 -0.00133 0.00179 -0.00011 0.00005 189 4YZ 0.00422 -0.00517 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 2.05282 2 2S -0.01370 0.32755 3 2PX 0.00000 0.00000 0.35516 4 2PY 0.00000 0.00000 0.00000 0.41443 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40211 6 3S -0.02917 0.19680 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12496 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07776 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06992 10 4XX -0.00098 -0.00926 0.00000 0.00000 0.00000 11 4YY -0.00134 -0.00220 0.00000 0.00000 0.00000 12 4ZZ -0.00141 -0.00118 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00046 0.00000 -0.00253 0.00000 17 2S -0.00046 0.00935 0.00000 0.03966 0.00000 18 2PX 0.00000 0.00000 0.01518 0.00000 0.00000 19 2PY -0.00253 0.03966 0.00000 0.09673 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00347 21 3S -0.00031 0.01098 0.00000 0.03106 0.00000 22 3PX 0.00000 0.00000 0.02443 0.00000 0.00000 23 3PY -0.00167 0.02306 0.00000 0.01798 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.01021 25 4XX 0.00000 -0.00038 0.00000 -0.00084 0.00000 26 4YY -0.00026 0.00361 0.00000 0.00229 0.00000 27 4ZZ 0.00000 -0.00051 0.00000 -0.00133 0.00000 28 4XY 0.00000 0.00000 0.00204 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 0.00201 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00002 -0.00030 -0.00005 33 2PX 0.00000 0.00000 -0.00004 0.00000 -0.00001 34 2PY 0.00000 -0.00024 -0.00002 -0.00052 -0.00005 35 2PZ 0.00000 -0.00016 -0.00002 -0.00036 -0.00005 36 3S 0.00005 -0.00115 -0.00026 -0.00152 -0.00166 37 3PX 0.00000 -0.00001 -0.00115 -0.00027 -0.00016 38 3PY 0.00007 -0.00138 -0.00035 0.00058 -0.00015 39 3PZ 0.00007 -0.00140 -0.00034 -0.00242 -0.00021 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00003 0.00000 0.00014 0.00001 42 4ZZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 43 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00000 0.00009 0.00000 46 4 C 1S 0.00000 0.00000 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 -0.00001 0.00000 49 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 50 2PZ 0.00000 -0.00001 -0.00001 -0.00002 0.00000 51 3S 0.00002 -0.00042 -0.00012 -0.00033 -0.00038 52 3PX 0.00001 -0.00016 -0.00001 -0.00039 0.00004 53 3PY 0.00001 -0.00023 0.00041 0.00008 -0.00088 54 3PZ 0.00001 -0.00023 0.00000 -0.00044 -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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00014 63 2PX 0.00000 -0.00006 0.00004 0.00000 -0.00026 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00018 -0.00015 0.00000 -0.00039 66 3S 0.00004 -0.00071 -0.00205 0.00001 -0.00159 67 3PX 0.00004 -0.00086 0.00011 0.00003 -0.00298 68 3PY 0.00000 0.00003 0.00004 0.00013 0.00007 69 3PZ 0.00012 -0.00201 -0.00037 -0.00001 -0.00290 70 4XX 0.00000 0.00000 -0.00001 0.00000 0.00001 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00002 0.00006 0.00000 0.00004 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00060 -0.00008 -0.00064 -0.00230 77 2S -0.00055 0.01175 0.00109 0.00958 0.03309 78 2PX -0.00010 0.00159 0.01557 0.00035 0.00939 79 2PY -0.00069 0.00980 -0.00035 -0.00036 0.02654 80 2PZ -0.00217 0.03226 0.01190 0.02710 0.03730 81 3S -0.00073 0.01369 0.00012 0.00627 0.03439 82 3PX 0.00003 -0.00012 0.02857 -0.00001 0.00427 83 3PY -0.00067 0.00769 -0.00075 -0.00083 0.01065 84 3PZ -0.00155 0.01811 0.00651 0.01220 0.00354 85 4XX 0.00001 -0.00053 0.00006 -0.00020 -0.00091 86 4YY 0.00002 -0.00045 -0.00001 -0.00025 -0.00035 87 4ZZ -0.00014 0.00189 0.00050 0.00199 -0.00092 88 4XY -0.00001 0.00009 0.00029 0.00000 0.00026 89 4XZ -0.00002 0.00017 0.00134 0.00012 0.00019 90 4YZ -0.00013 0.00141 0.00027 -0.00004 0.00193 91 7 H 1S -0.00201 0.03151 0.01631 0.02419 0.05811 92 2S -0.00121 0.01248 0.01124 0.01527 0.03818 93 8 H 1S 0.00000 -0.00017 -0.00001 -0.00057 -0.00013 94 2S 0.00019 -0.00255 -0.00037 -0.00816 -0.00201 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00013 0.00000 0.00052 0.00003 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00010 -0.00001 -0.00002 99 11 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 100 2S 0.00000 -0.00004 -0.00059 0.00000 0.00019 101 12 H 1S 0.00000 -0.00019 0.00000 -0.00048 -0.00026 102 2S 0.00019 -0.00279 0.00008 -0.00661 -0.00295 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00014 0.00018 0.00002 0.00021 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00023 0.00000 0.00003 114 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 115 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 -0.00001 0.00000 -0.00001 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 127 3S 0.00000 -0.00015 -0.00017 -0.00004 -0.00040 128 3PX 0.00000 0.00000 -0.00053 -0.00022 -0.00056 129 3PY 0.00000 -0.00010 0.00037 0.00003 0.00002 130 3PZ 0.00000 -0.00019 -0.00080 -0.00008 -0.00077 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 139 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00004 142 3S 0.00001 0.00008 -0.00034 0.00000 0.00017 143 3PX 0.00002 -0.00065 -0.00035 0.00000 -0.00158 144 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00001 145 3PZ 0.00004 -0.00032 -0.00045 0.00000 0.00009 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00004 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00002 0.00001 0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00003 -0.00008 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 0.00000 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 -0.00002 -0.00015 0.00000 -0.00006 166 3PX 0.00000 -0.00007 -0.00015 0.00000 -0.00006 167 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 168 3PZ 0.00000 -0.00004 -0.00005 -0.00001 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 0.00003 0.00000 0.00001 182 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00003 0.00000 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 6 7 8 9 10 6 3S 0.23666 7 3PX 0.00000 0.14682 8 3PY 0.00000 0.00000 0.05806 9 3PZ 0.00000 0.00000 0.00000 0.05819 10 4XX -0.00540 0.00000 0.00000 0.00000 0.00073 11 4YY -0.00177 0.00000 0.00000 0.00000 0.00004 12 4ZZ 0.00010 0.00000 0.00000 0.00000 0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00031 0.00000 -0.00167 0.00000 0.00000 17 2S 0.01099 0.00000 0.02306 0.00000 -0.00038 18 2PX 0.00000 0.02443 0.00000 0.00000 0.00000 19 2PY 0.03106 0.00000 0.01798 0.00000 -0.00084 20 2PZ 0.00000 0.00000 0.00000 0.01021 0.00000 21 3S -0.00467 0.00000 0.01031 0.00000 -0.00083 22 3PX 0.00000 0.04128 0.00000 0.00000 0.00000 23 3PY 0.01031 0.00000 0.00190 0.00000 -0.00069 24 3PZ 0.00000 0.00000 0.00000 0.01004 0.00000 25 4XX -0.00083 0.00000 -0.00069 0.00000 0.00002 26 4YY 0.00381 0.00000 0.00115 0.00000 -0.00006 27 4ZZ -0.00199 0.00000 -0.00204 0.00000 0.00001 28 4XY 0.00000 0.00130 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 0.00046 0.00000 31 3 C 1S -0.00001 0.00000 0.00010 -0.00009 0.00000 32 2S -0.00108 -0.00010 -0.00226 0.00033 0.00000 33 2PX -0.00004 -0.00102 -0.00028 -0.00020 0.00000 34 2PY -0.00519 0.00000 -0.00558 0.00027 0.00000 35 2PZ 0.00148 0.00004 0.00101 0.00049 0.00000 36 3S -0.00123 -0.00022 -0.00338 -0.00104 0.00003 37 3PX -0.00079 -0.00494 -0.00136 -0.00076 0.00001 38 3PY -0.00657 -0.00034 -0.00205 0.00089 0.00000 39 3PZ 0.00329 -0.00048 0.00197 -0.00058 -0.00001 40 4XX -0.00007 0.00000 -0.00017 -0.00006 0.00000 41 4YY 0.00044 -0.00002 0.00071 0.00000 0.00000 42 4ZZ -0.00011 0.00003 -0.00016 0.00000 0.00000 43 4XY 0.00000 0.00005 0.00000 0.00001 0.00000 44 4XZ -0.00002 0.00010 -0.00001 0.00000 0.00000 45 4YZ 0.00013 0.00000 0.00016 0.00002 0.00000 46 4 C 1S 0.00002 0.00001 0.00001 0.00001 0.00000 47 2S -0.00038 -0.00025 -0.00015 -0.00013 0.00000 48 2PX -0.00067 -0.00013 -0.00021 -0.00049 0.00000 49 2PY -0.00021 0.00023 0.00009 -0.00050 0.00000 50 2PZ -0.00082 -0.00037 -0.00079 -0.00015 0.00000 51 3S -0.00472 -0.00083 -0.00209 -0.00150 0.00002 52 3PX -0.00270 0.00002 -0.00093 -0.00135 0.00000 53 3PY -0.00122 0.00171 -0.00003 -0.00233 0.00000 54 3PZ -0.00311 -0.00033 -0.00223 -0.00045 0.00002 55 4XX -0.00001 0.00002 -0.00005 -0.00002 0.00000 56 4YY 0.00001 -0.00003 0.00003 -0.00001 0.00000 57 4ZZ 0.00003 -0.00001 0.00002 0.00006 0.00000 58 4XY 0.00001 0.00000 0.00000 0.00002 0.00000 59 4XZ -0.00003 0.00000 -0.00002 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00002 -0.00001 0.00000 61 5 C 1S 0.00002 0.00006 0.00000 0.00005 0.00000 62 2S -0.00047 -0.00094 -0.00004 -0.00079 0.00000 63 2PX 0.00037 0.00033 -0.00004 0.00003 0.00000 64 2PY -0.00002 0.00002 0.00017 -0.00003 0.00000 65 2PZ -0.00145 -0.00148 -0.00017 -0.00112 0.00001 66 3S 0.00196 -0.00722 -0.00019 0.00182 0.00005 67 3PX 0.00125 -0.00006 -0.00003 -0.00127 0.00003 68 3PY 0.00007 0.00010 0.00106 0.00000 0.00000 69 3PZ -0.00137 -0.00113 -0.00025 -0.00149 0.00014 70 4XX -0.00003 -0.00023 -0.00001 0.00016 0.00000 71 4YY -0.00007 0.00001 0.00000 -0.00010 0.00000 72 4ZZ 0.00018 0.00049 0.00002 0.00005 0.00000 73 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 74 4XZ 0.00002 0.00000 0.00000 0.00008 0.00000 75 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 76 6 C 1S 0.00057 0.00019 -0.00040 -0.00061 0.00001 77 2S 0.00548 -0.00087 0.00362 0.01568 -0.00036 78 2PX 0.00072 0.02580 -0.00025 0.00447 0.00004 79 2PY 0.01080 -0.00098 0.00130 0.00875 -0.00019 80 2PZ 0.01332 0.00536 0.01498 0.00074 -0.00062 81 3S -0.01158 -0.00246 0.00205 0.01608 -0.00084 82 3PX 0.00067 0.04679 -0.00111 0.00457 -0.00011 83 3PY 0.00480 -0.00117 0.00079 0.00413 -0.00027 84 3PZ 0.00210 0.00505 0.01102 0.00065 -0.00018 85 4XX -0.00040 -0.00018 -0.00046 -0.00021 0.00002 86 4YY -0.00145 -0.00002 -0.00041 -0.00028 0.00000 87 4ZZ 0.00253 0.00049 0.00106 -0.00076 -0.00002 88 4XY 0.00003 0.00021 -0.00001 0.00004 0.00000 89 4XZ 0.00004 0.00103 -0.00002 0.00003 0.00000 90 4YZ 0.00037 0.00002 -0.00001 0.00005 -0.00004 91 7 H 1S 0.04222 0.00789 0.00986 0.02403 -0.00036 92 2S 0.03625 0.00865 0.00742 0.01857 0.00032 93 8 H 1S -0.00414 0.00006 -0.00333 0.00017 0.00000 94 2S -0.01645 -0.00017 -0.01333 0.00033 0.00010 95 9 H 1S 0.00014 0.00000 0.00034 -0.00001 0.00000 96 2S 0.00203 -0.00002 0.00381 0.00011 0.00000 97 10 H 1S 0.00004 0.00007 -0.00002 0.00004 0.00000 98 2S 0.00062 0.00138 -0.00036 -0.00003 0.00000 99 11 H 1S -0.00013 -0.00083 -0.00001 0.00002 0.00000 100 2S -0.00096 -0.00342 -0.00002 0.00000 0.00000 101 12 H 1S -0.00397 0.00003 -0.00003 -0.00158 0.00000 102 2S -0.01341 0.00028 -0.00224 -0.00516 0.00000 103 13 H 1S 0.00005 0.00007 0.00004 0.00006 0.00000 104 2S 0.00085 0.00129 0.00040 0.00019 0.00000 105 14 H 1S 0.00001 0.00000 0.00002 0.00001 0.00000 106 2S 0.00032 0.00000 0.00031 0.00023 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00007 0.00000 -0.00001 0.00000 109 2PX 0.00000 -0.00005 0.00000 -0.00001 0.00000 110 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 111 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 112 3S 0.00002 -0.00040 -0.00002 -0.00009 0.00000 113 3PX 0.00002 0.00174 0.00003 0.00031 0.00000 114 3PY 0.00003 0.00024 -0.00004 0.00005 0.00000 115 3PZ 0.00003 0.00002 0.00002 0.00000 0.00000 116 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 123 2S 0.00000 -0.00029 -0.00003 -0.00023 0.00000 124 2PX -0.00010 -0.00048 -0.00026 -0.00085 0.00000 125 2PY -0.00008 0.00014 0.00002 0.00001 0.00000 126 2PZ -0.00011 -0.00123 -0.00039 -0.00084 0.00000 127 3S -0.00079 -0.00156 -0.00041 -0.00183 0.00000 128 3PX -0.00069 -0.00149 -0.00149 -0.00411 0.00000 129 3PY -0.00029 0.00180 0.00008 0.00119 0.00000 130 3PZ -0.00045 -0.00467 -0.00119 -0.00299 0.00001 131 4XX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 132 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 133 4ZZ 0.00001 0.00006 0.00001 0.00005 0.00000 134 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 136 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 137 17 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 138 2S -0.00003 -0.00059 0.00000 -0.00062 0.00000 139 2PX 0.00036 -0.00051 0.00000 -0.00031 0.00000 140 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 141 2PZ 0.00011 -0.00063 0.00000 -0.00069 0.00000 142 3S 0.00047 -0.00225 0.00000 -0.00168 0.00000 143 3PX 0.00174 -0.00124 0.00000 -0.00234 0.00000 144 3PY 0.00000 0.00000 -0.00020 -0.00001 0.00000 145 3PZ 0.00066 -0.00274 0.00000 -0.00122 -0.00003 146 4XX -0.00004 0.00004 0.00000 -0.00005 0.00000 147 4YY 0.00000 -0.00003 0.00000 -0.00002 0.00000 148 4ZZ 0.00007 0.00008 0.00000 0.00014 0.00000 149 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 150 4XZ 0.00000 0.00008 0.00000 0.00008 0.00000 151 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 152 18 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 153 2S -0.00022 0.00020 -0.00001 -0.00002 0.00000 154 19 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 155 2S 0.00014 0.00029 0.00024 0.00042 0.00000 156 20 H 1S 0.00002 -0.00006 0.00002 -0.00001 0.00000 157 2S 0.00022 -0.00057 0.00020 -0.00001 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00001 0.00011 0.00000 0.00004 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S -0.00004 -0.00009 0.00000 -0.00004 0.00000 162 2PX 0.00012 -0.00009 -0.00001 0.00012 0.00000 163 2PY 0.00000 -0.00003 -0.00001 -0.00001 0.00000 164 2PZ 0.00015 0.00008 -0.00003 0.00015 0.00000 165 3S -0.00009 -0.00141 -0.00002 -0.00037 0.00000 166 3PX 0.00108 0.00001 -0.00010 0.00099 0.00001 167 3PY 0.00004 -0.00038 -0.00009 -0.00013 0.00000 168 3PZ 0.00114 0.00081 -0.00014 0.00065 0.00001 169 4XX 0.00001 0.00001 0.00000 0.00001 0.00000 170 4YY 0.00000 -0.00003 0.00000 -0.00001 0.00000 171 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00004 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 0.00001 0.00001 0.00000 0.00001 0.00000 177 2PX 0.00001 0.00006 0.00001 0.00004 0.00000 178 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 179 2PZ -0.00001 0.00007 0.00000 0.00001 0.00000 180 3S 0.00005 -0.00003 0.00000 0.00006 0.00000 181 3PX 0.00010 0.00072 0.00007 0.00040 0.00000 182 3PY 0.00009 -0.00021 -0.00002 0.00002 0.00000 183 3PZ -0.00006 0.00090 0.00005 0.00010 0.00000 184 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00001 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 11 12 13 14 15 11 4YY 0.00115 12 4ZZ -0.00018 0.00110 13 4XY 0.00000 0.00000 0.00077 14 4XZ 0.00000 0.00000 0.00000 0.00070 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 16 2 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 17 2S 0.00361 -0.00051 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00204 0.00000 0.00000 19 2PY 0.00229 -0.00133 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00201 21 3S 0.00381 -0.00199 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00130 0.00000 0.00000 23 3PY 0.00115 -0.00204 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00046 25 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 26 4YY -0.00007 -0.00001 0.00000 0.00000 0.00000 27 4ZZ -0.00001 0.00002 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00009 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 -0.00025 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00000 0.00000 0.00003 33 2PX 0.00001 0.00000 0.00002 0.00000 0.00001 34 2PY 0.00006 0.00000 0.00000 0.00000 0.00008 35 2PZ 0.00003 0.00001 0.00001 0.00000 0.00003 36 3S 0.00012 0.00003 0.00000 0.00000 0.00022 37 3PX 0.00003 -0.00003 0.00022 -0.00004 0.00003 38 3PY 0.00017 0.00007 -0.00001 0.00000 0.00021 39 3PZ -0.00003 0.00011 0.00006 0.00000 0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 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 0.00003 -0.00003 -0.00002 0.00001 -0.00001 52 3PX -0.00001 0.00002 0.00000 0.00000 -0.00002 53 3PY 0.00004 -0.00006 0.00000 -0.00001 0.00000 54 3PZ -0.00001 -0.00001 0.00000 0.00001 -0.00002 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00001 0.00000 63 2PX 0.00000 0.00003 0.00000 0.00002 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00004 0.00000 0.00004 0.00000 66 3S -0.00012 0.00023 0.00000 0.00007 -0.00001 67 3PX -0.00008 0.00023 0.00000 0.00004 -0.00001 68 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 69 3PZ -0.00013 0.00024 0.00000 0.00016 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 -0.00012 -0.00001 -0.00002 -0.00014 77 2S -0.00045 0.00170 0.00010 0.00017 0.00145 78 2PX -0.00002 0.00041 0.00035 0.00110 0.00028 79 2PY -0.00027 0.00200 0.00000 0.00021 -0.00003 80 2PZ -0.00070 -0.00077 0.00029 0.00021 0.00176 81 3S -0.00065 0.00204 0.00005 0.00000 0.00074 82 3PX -0.00014 0.00052 0.00034 0.00069 0.00003 83 3PY -0.00054 0.00077 0.00000 0.00000 0.00005 84 3PZ -0.00048 -0.00084 0.00009 0.00003 0.00010 85 4XX -0.00001 0.00001 0.00000 0.00000 -0.00005 86 4YY 0.00004 -0.00017 0.00000 -0.00004 0.00001 87 4ZZ -0.00012 0.00004 -0.00002 0.00005 -0.00009 88 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 89 4XZ -0.00002 0.00004 -0.00001 -0.00003 -0.00003 90 4YZ 0.00000 -0.00008 0.00000 -0.00001 0.00002 91 7 H 1S -0.00081 0.00181 0.00071 0.00150 0.00268 92 2S -0.00130 0.00240 0.00016 0.00026 0.00061 93 8 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 94 2S -0.00017 0.00015 0.00009 0.00000 0.00029 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 101 12 H 1S 0.00009 -0.00003 0.00000 0.00000 0.00006 102 2S 0.00098 -0.00058 0.00001 -0.00001 0.00016 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 0.00000 0.00000 0.00000 0.00001 128 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 129 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00001 0.00000 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 142 3S -0.00002 0.00006 0.00000 0.00002 0.00000 143 3PX -0.00003 0.00014 0.00000 0.00005 0.00000 144 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 145 3PZ -0.00004 0.00012 0.00000 0.00010 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 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 0.00000 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 -0.00002 0.00000 -0.00001 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 -0.00001 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 16 17 18 19 20 16 2 C 1S 2.05282 17 2S -0.01370 0.32755 18 2PX 0.00000 0.00000 0.35515 19 2PY 0.00000 0.00000 0.00000 0.41443 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40211 21 3S -0.02917 0.19680 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.12496 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07776 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.06992 25 4XX -0.00098 -0.00926 0.00000 0.00000 0.00000 26 4YY -0.00134 -0.00220 0.00000 0.00000 0.00000 27 4ZZ -0.00141 -0.00118 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 -0.00060 -0.00008 -0.00064 -0.00230 32 2S -0.00055 0.01175 0.00109 0.00958 0.03309 33 2PX -0.00010 0.00159 0.01557 0.00035 0.00939 34 2PY -0.00069 0.00979 -0.00035 -0.00036 0.02653 35 2PZ -0.00217 0.03226 0.01191 0.02709 0.03732 36 3S -0.00073 0.01370 0.00012 0.00626 0.03439 37 3PX 0.00003 -0.00012 0.02858 -0.00001 0.00427 38 3PY -0.00067 0.00768 -0.00075 -0.00083 0.01065 39 3PZ -0.00155 0.01812 0.00651 0.01220 0.00354 40 4XX 0.00001 -0.00053 0.00006 -0.00020 -0.00091 41 4YY 0.00002 -0.00046 -0.00001 -0.00025 -0.00035 42 4ZZ -0.00014 0.00189 0.00050 0.00199 -0.00092 43 4XY -0.00001 0.00009 0.00029 0.00000 0.00026 44 4XZ -0.00002 0.00017 0.00134 0.00012 0.00019 45 4YZ -0.00013 0.00141 0.00027 -0.00004 0.00193 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00014 48 2PX 0.00000 -0.00006 0.00004 0.00000 -0.00026 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 -0.00018 -0.00015 0.00000 -0.00039 51 3S 0.00004 -0.00071 -0.00205 0.00001 -0.00159 52 3PX 0.00004 -0.00086 0.00011 0.00003 -0.00298 53 3PY 0.00000 0.00003 0.00004 0.00013 0.00007 54 3PZ 0.00012 -0.00201 -0.00037 -0.00001 -0.00290 55 4XX 0.00000 0.00000 -0.00001 0.00000 0.00001 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00002 0.00006 0.00000 0.00004 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 64 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 65 2PZ 0.00000 -0.00001 -0.00001 -0.00002 0.00000 66 3S 0.00002 -0.00042 -0.00012 -0.00033 -0.00038 67 3PX 0.00001 -0.00016 -0.00001 -0.00039 0.00004 68 3PY 0.00001 -0.00023 0.00041 0.00008 -0.00088 69 3PZ 0.00001 -0.00023 0.00000 -0.00044 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 -0.00002 -0.00030 -0.00005 78 2PX 0.00000 0.00000 -0.00004 0.00000 -0.00001 79 2PY 0.00000 -0.00024 -0.00002 -0.00052 -0.00005 80 2PZ 0.00000 -0.00016 -0.00002 -0.00036 -0.00005 81 3S 0.00005 -0.00115 -0.00026 -0.00152 -0.00166 82 3PX 0.00000 -0.00001 -0.00115 -0.00027 -0.00016 83 3PY 0.00007 -0.00138 -0.00035 0.00058 -0.00015 84 3PZ 0.00007 -0.00140 -0.00034 -0.00242 -0.00021 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00003 0.00000 0.00014 0.00001 87 4ZZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 88 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 90 4YZ 0.00000 0.00001 0.00000 0.00009 0.00000 91 7 H 1S 0.00000 -0.00017 -0.00001 -0.00057 -0.00013 92 2S 0.00019 -0.00255 -0.00037 -0.00815 -0.00201 93 8 H 1S -0.00201 0.03151 0.01630 0.02421 0.05811 94 2S -0.00121 0.01248 0.01123 0.01528 0.03818 95 9 H 1S 0.00000 -0.00019 0.00000 -0.00048 -0.00026 96 2S 0.00019 -0.00279 0.00008 -0.00661 -0.00295 97 10 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 98 2S 0.00000 -0.00004 -0.00059 0.00000 0.00019 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00001 0.00010 -0.00001 -0.00002 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00000 0.00052 0.00003 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00014 0.00018 0.00002 0.00021 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00023 0.00000 0.00003 114 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 115 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 -0.00001 0.00000 -0.00002 124 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00004 127 3S 0.00001 0.00008 -0.00033 0.00000 0.00017 128 3PX 0.00002 -0.00065 -0.00035 0.00000 -0.00157 129 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00001 130 3PZ 0.00004 -0.00032 -0.00045 0.00000 0.00009 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 0.00001 0.00000 0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 142 3S 0.00000 -0.00015 -0.00017 -0.00004 -0.00040 143 3PX 0.00000 0.00000 -0.00053 -0.00022 -0.00056 144 3PY 0.00000 -0.00010 0.00037 0.00003 0.00002 145 3PZ 0.00000 -0.00019 -0.00080 -0.00008 -0.00077 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00004 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00003 -0.00008 0.00000 0.00002 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00002 0.00001 0.00001 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 0.00000 0.00000 0.00003 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 0.00001 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 0.00000 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 -0.00002 -0.00015 0.00000 -0.00006 181 3PX 0.00000 -0.00007 -0.00015 0.00000 -0.00006 182 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 183 3PZ 0.00000 -0.00004 -0.00005 -0.00001 0.00002 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 0.23665 22 3PX 0.00000 0.14682 23 3PY 0.00000 0.00000 0.05806 24 3PZ 0.00000 0.00000 0.00000 0.05819 25 4XX -0.00540 0.00000 0.00000 0.00000 0.00073 26 4YY -0.00177 0.00000 0.00000 0.00000 0.00004 27 4ZZ 0.00010 0.00000 0.00000 0.00000 0.00008 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 0.00057 0.00019 -0.00040 -0.00061 0.00001 32 2S 0.00549 -0.00087 0.00362 0.01568 -0.00036 33 2PX 0.00073 0.02581 -0.00025 0.00448 0.00004 34 2PY 0.01080 -0.00098 0.00130 0.00875 -0.00019 35 2PZ 0.01333 0.00536 0.01498 0.00074 -0.00062 36 3S -0.01156 -0.00246 0.00205 0.01608 -0.00084 37 3PX 0.00067 0.04680 -0.00111 0.00457 -0.00011 38 3PY 0.00480 -0.00117 0.00079 0.00413 -0.00027 39 3PZ 0.00210 0.00505 0.01101 0.00065 -0.00018 40 4XX -0.00040 -0.00018 -0.00046 -0.00021 0.00002 41 4YY -0.00145 -0.00002 -0.00041 -0.00028 0.00000 42 4ZZ 0.00253 0.00049 0.00106 -0.00076 -0.00002 43 4XY 0.00003 0.00021 -0.00001 0.00004 0.00000 44 4XZ 0.00004 0.00103 -0.00002 0.00003 0.00000 45 4YZ 0.00037 0.00002 -0.00001 0.00005 -0.00004 46 4 C 1S 0.00002 0.00006 0.00000 0.00005 0.00000 47 2S -0.00047 -0.00094 -0.00004 -0.00079 0.00000 48 2PX 0.00037 0.00032 -0.00004 0.00003 0.00000 49 2PY -0.00002 0.00002 0.00017 -0.00003 0.00000 50 2PZ -0.00145 -0.00148 -0.00017 -0.00112 0.00001 51 3S 0.00196 -0.00722 -0.00019 0.00182 0.00005 52 3PX 0.00125 -0.00006 -0.00003 -0.00127 0.00003 53 3PY 0.00007 0.00009 0.00106 0.00000 0.00000 54 3PZ -0.00137 -0.00113 -0.00025 -0.00149 0.00014 55 4XX -0.00003 -0.00023 -0.00001 0.00016 0.00000 56 4YY -0.00007 0.00001 0.00000 -0.00010 0.00000 57 4ZZ 0.00018 0.00049 0.00002 0.00005 0.00000 58 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 59 4XZ 0.00002 0.00000 0.00000 0.00008 0.00000 60 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 61 5 C 1S 0.00002 0.00001 0.00001 0.00001 0.00000 62 2S -0.00038 -0.00025 -0.00015 -0.00013 0.00000 63 2PX -0.00067 -0.00013 -0.00021 -0.00049 0.00000 64 2PY -0.00021 0.00023 0.00009 -0.00050 0.00000 65 2PZ -0.00082 -0.00037 -0.00079 -0.00015 0.00000 66 3S -0.00472 -0.00083 -0.00209 -0.00150 0.00002 67 3PX -0.00270 0.00002 -0.00093 -0.00135 0.00000 68 3PY -0.00122 0.00171 -0.00003 -0.00233 0.00000 69 3PZ -0.00310 -0.00033 -0.00223 -0.00045 0.00002 70 4XX -0.00001 0.00002 -0.00005 -0.00002 0.00000 71 4YY 0.00001 -0.00003 0.00003 -0.00001 0.00000 72 4ZZ 0.00003 -0.00001 0.00002 0.00006 0.00000 73 4XY 0.00001 0.00001 0.00000 0.00002 0.00000 74 4XZ -0.00003 0.00000 -0.00002 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00002 -0.00001 0.00000 76 6 C 1S -0.00001 0.00000 0.00010 -0.00009 0.00000 77 2S -0.00108 -0.00010 -0.00226 0.00033 0.00000 78 2PX -0.00004 -0.00102 -0.00028 -0.00020 0.00000 79 2PY -0.00519 0.00000 -0.00558 0.00027 0.00000 80 2PZ 0.00148 0.00004 0.00101 0.00049 0.00000 81 3S -0.00123 -0.00022 -0.00338 -0.00104 0.00003 82 3PX -0.00079 -0.00494 -0.00136 -0.00076 0.00001 83 3PY -0.00657 -0.00034 -0.00205 0.00089 0.00000 84 3PZ 0.00329 -0.00048 0.00197 -0.00058 -0.00001 85 4XX -0.00007 0.00000 -0.00017 -0.00006 0.00000 86 4YY 0.00044 -0.00002 0.00071 0.00000 0.00000 87 4ZZ -0.00011 0.00003 -0.00016 0.00000 0.00000 88 4XY 0.00000 0.00005 0.00000 0.00001 0.00000 89 4XZ -0.00002 0.00010 -0.00001 0.00000 0.00000 90 4YZ 0.00013 0.00000 0.00016 0.00002 0.00000 91 7 H 1S -0.00414 0.00006 -0.00333 0.00017 0.00000 92 2S -0.01645 -0.00018 -0.01333 0.00033 0.00010 93 8 H 1S 0.04222 0.00788 0.00986 0.02403 -0.00036 94 2S 0.03625 0.00864 0.00743 0.01856 0.00032 95 9 H 1S -0.00397 0.00003 -0.00003 -0.00158 0.00000 96 2S -0.01341 0.00029 -0.00224 -0.00516 0.00000 97 10 H 1S -0.00013 -0.00083 -0.00001 0.00002 0.00000 98 2S -0.00096 -0.00342 -0.00002 0.00000 0.00000 99 11 H 1S 0.00004 0.00007 -0.00002 0.00004 0.00000 100 2S 0.00062 0.00139 -0.00036 -0.00003 0.00000 101 12 H 1S 0.00014 0.00000 0.00034 -0.00001 0.00000 102 2S 0.00203 -0.00002 0.00381 0.00011 0.00000 103 13 H 1S 0.00001 0.00000 0.00002 0.00001 0.00000 104 2S 0.00032 0.00000 0.00031 0.00023 0.00000 105 14 H 1S 0.00005 0.00007 0.00004 0.00006 0.00000 106 2S 0.00085 0.00129 0.00040 0.00019 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00007 0.00000 -0.00001 0.00000 109 2PX 0.00000 -0.00005 0.00000 -0.00001 0.00000 110 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 111 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 112 3S 0.00002 -0.00040 -0.00002 -0.00009 0.00000 113 3PX 0.00002 0.00174 0.00003 0.00031 0.00000 114 3PY 0.00003 0.00024 -0.00004 0.00005 0.00000 115 3PZ 0.00003 0.00002 0.00002 0.00000 0.00000 116 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 123 2S -0.00003 -0.00059 0.00000 -0.00062 0.00000 124 2PX 0.00036 -0.00051 0.00000 -0.00031 0.00000 125 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 126 2PZ 0.00011 -0.00063 0.00000 -0.00069 0.00000 127 3S 0.00047 -0.00225 0.00000 -0.00168 0.00000 128 3PX 0.00174 -0.00125 0.00000 -0.00234 0.00000 129 3PY 0.00000 0.00000 -0.00020 -0.00001 0.00000 130 3PZ 0.00066 -0.00273 0.00000 -0.00122 -0.00003 131 4XX -0.00004 0.00004 0.00000 -0.00005 0.00000 132 4YY 0.00000 -0.00003 0.00000 -0.00002 0.00000 133 4ZZ 0.00007 0.00008 0.00000 0.00014 0.00000 134 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 135 4XZ 0.00000 0.00008 0.00000 0.00008 0.00000 136 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 137 17 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 138 2S 0.00000 -0.00029 -0.00003 -0.00023 0.00000 139 2PX -0.00010 -0.00048 -0.00026 -0.00085 0.00000 140 2PY -0.00008 0.00014 0.00002 0.00001 0.00000 141 2PZ -0.00011 -0.00123 -0.00039 -0.00083 0.00000 142 3S -0.00079 -0.00156 -0.00041 -0.00183 0.00000 143 3PX -0.00069 -0.00149 -0.00149 -0.00410 0.00000 144 3PY -0.00029 0.00180 0.00008 0.00119 0.00000 145 3PZ -0.00045 -0.00467 -0.00119 -0.00299 0.00001 146 4XX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 147 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 148 4ZZ 0.00001 0.00006 0.00001 0.00005 0.00000 149 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 150 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 151 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 152 18 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 153 2S -0.00022 0.00020 -0.00001 -0.00002 0.00000 154 19 H 1S 0.00002 -0.00006 0.00002 -0.00001 0.00000 155 2S 0.00022 -0.00057 0.00020 -0.00001 0.00000 156 20 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 157 2S 0.00014 0.00029 0.00024 0.00042 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00001 0.00011 0.00000 0.00004 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00001 0.00001 0.00000 0.00001 0.00000 162 2PX 0.00001 0.00006 0.00001 0.00003 0.00000 163 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 164 2PZ -0.00001 0.00007 0.00000 0.00001 0.00000 165 3S 0.00005 -0.00003 0.00000 0.00006 0.00000 166 3PX 0.00010 0.00072 0.00007 0.00039 0.00000 167 3PY 0.00009 -0.00021 -0.00002 0.00002 0.00000 168 3PZ -0.00006 0.00090 0.00005 0.00010 0.00000 169 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 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 -0.00004 -0.00009 0.00000 -0.00004 0.00000 177 2PX 0.00012 -0.00009 -0.00001 0.00012 0.00000 178 2PY 0.00000 -0.00003 -0.00001 -0.00001 0.00000 179 2PZ 0.00015 0.00008 -0.00003 0.00015 0.00000 180 3S -0.00009 -0.00141 -0.00002 -0.00037 0.00000 181 3PX 0.00108 0.00001 -0.00010 0.00099 0.00001 182 3PY 0.00004 -0.00038 -0.00009 -0.00013 0.00000 183 3PZ 0.00114 0.00081 -0.00014 0.00065 0.00001 184 4XX 0.00001 0.00001 0.00000 0.00001 0.00000 185 4YY 0.00000 -0.00003 0.00000 -0.00001 0.00000 186 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00004 0.00000 0.00001 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00115 27 4ZZ -0.00018 0.00110 28 4XY 0.00000 0.00000 0.00077 29 4XZ 0.00000 0.00000 0.00000 0.00070 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 31 3 C 1S 0.00001 -0.00012 -0.00001 -0.00002 -0.00014 32 2S -0.00045 0.00170 0.00010 0.00017 0.00145 33 2PX -0.00002 0.00041 0.00035 0.00110 0.00028 34 2PY -0.00027 0.00200 0.00000 0.00021 -0.00003 35 2PZ -0.00070 -0.00077 0.00029 0.00021 0.00176 36 3S -0.00065 0.00204 0.00005 0.00000 0.00074 37 3PX -0.00014 0.00052 0.00034 0.00069 0.00003 38 3PY -0.00054 0.00077 0.00000 0.00000 0.00005 39 3PZ -0.00048 -0.00084 0.00009 0.00003 0.00010 40 4XX -0.00001 0.00001 0.00000 0.00000 -0.00005 41 4YY 0.00004 -0.00017 0.00000 -0.00004 0.00001 42 4ZZ -0.00012 0.00004 -0.00002 0.00005 -0.00009 43 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 44 4XZ -0.00002 0.00004 -0.00001 -0.00003 -0.00003 45 4YZ 0.00000 -0.00008 0.00000 -0.00001 0.00002 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00001 0.00000 0.00001 0.00000 48 2PX 0.00000 0.00003 0.00000 0.00002 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00004 0.00000 0.00004 0.00000 51 3S -0.00012 0.00023 0.00000 0.00007 -0.00001 52 3PX -0.00008 0.00023 0.00000 0.00004 -0.00001 53 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 54 3PZ -0.00013 0.00024 0.00000 0.00016 -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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00003 -0.00003 -0.00002 0.00001 -0.00001 67 3PX -0.00001 0.00002 0.00000 0.00000 -0.00002 68 3PY 0.00004 -0.00006 0.00000 -0.00001 0.00000 69 3PZ -0.00001 -0.00001 0.00000 0.00001 -0.00002 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00002 0.00000 0.00000 0.00000 0.00003 78 2PX 0.00001 0.00000 0.00002 0.00000 0.00001 79 2PY 0.00006 0.00000 0.00000 0.00000 0.00008 80 2PZ 0.00003 0.00001 0.00001 0.00000 0.00003 81 3S 0.00012 0.00003 0.00000 0.00000 0.00022 82 3PX 0.00003 -0.00003 0.00022 -0.00004 0.00003 83 3PY 0.00017 0.00007 -0.00001 0.00000 0.00021 84 3PZ -0.00003 0.00011 0.00006 0.00000 0.00003 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 92 2S -0.00017 0.00015 0.00009 0.00000 0.00029 93 8 H 1S -0.00080 0.00180 0.00071 0.00150 0.00268 94 2S -0.00129 0.00240 0.00016 0.00026 0.00061 95 9 H 1S 0.00009 -0.00003 0.00000 0.00000 0.00006 96 2S 0.00098 -0.00058 0.00001 -0.00001 0.00016 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 0.00001 0.00000 0.00001 0.00000 127 3S -0.00002 0.00006 0.00000 0.00002 0.00000 128 3PX -0.00003 0.00014 0.00000 0.00005 0.00000 129 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 130 3PZ -0.00004 0.00012 0.00000 0.00010 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00001 0.00000 0.00000 0.00000 0.00001 143 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 144 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00001 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 -0.00002 0.00000 -0.00001 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 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 31 32 33 34 35 31 3 C 1S 2.05493 32 2S -0.01338 0.32601 33 2PX 0.00000 0.00000 0.34895 34 2PY 0.00000 0.00000 0.00000 0.41139 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39186 36 3S -0.03626 0.23449 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11485 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07561 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09432 40 4XX -0.00092 -0.00901 0.00000 0.00000 0.00000 41 4YY -0.00146 0.00117 0.00000 0.00000 0.00000 42 4ZZ -0.00109 -0.00530 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00020 -0.00048 -0.00024 -0.00060 47 2S -0.00020 0.00515 0.00949 0.00422 0.01170 48 2PX -0.00064 0.01323 0.00745 0.00782 0.02213 49 2PY -0.00019 0.00380 0.00741 -0.00061 0.00603 50 2PZ -0.00062 0.01221 0.01972 0.00705 0.00976 51 3S 0.00028 0.00640 0.00840 0.01039 0.01788 52 3PX -0.00067 0.01063 -0.00107 0.00493 0.01370 53 3PY -0.00022 0.00175 0.00522 0.00043 0.00356 54 3PZ -0.00061 0.01010 0.01285 0.00454 -0.00081 55 4XX -0.00001 0.00020 -0.00058 0.00027 0.00081 56 4YY 0.00000 -0.00018 -0.00015 -0.00006 -0.00016 57 4ZZ -0.00001 0.00030 0.00102 0.00026 -0.00066 58 4XY -0.00003 0.00045 0.00019 0.00003 0.00068 59 4XZ -0.00007 0.00120 0.00038 0.00065 0.00044 60 4YZ -0.00003 0.00043 0.00066 0.00003 0.00025 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00002 -0.00002 -0.00008 -0.00002 63 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 64 2PY 0.00000 -0.00011 -0.00011 -0.00027 -0.00006 65 2PZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 66 3S -0.00001 -0.00053 0.00050 -0.00351 -0.00080 67 3PX 0.00000 -0.00025 0.00003 -0.00004 -0.00033 68 3PY 0.00009 -0.00230 -0.00058 -0.00465 -0.00096 69 3PZ 0.00000 -0.00033 0.00000 -0.00042 0.00003 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00000 0.00002 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00001 0.00001 0.00001 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00002 0.00000 -0.00006 0.00000 78 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 79 2PY 0.00000 -0.00006 0.00000 -0.00019 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 81 3S 0.00007 -0.00081 0.00000 -0.00121 0.00000 82 3PX 0.00000 0.00000 -0.00162 0.00000 0.00000 83 3PY 0.00010 -0.00055 0.00000 0.00107 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00080 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 93 8 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 94 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 95 9 H 1S -0.00197 0.03104 0.00168 0.09663 0.00025 96 2S -0.00122 0.01265 0.00087 0.06397 -0.00001 97 10 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 98 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00006 0.00021 0.00010 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00008 0.00000 0.00015 0.00016 105 14 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 106 2S 0.00018 -0.00271 0.00023 -0.00011 -0.00843 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00002 0.00000 0.00000 113 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 -0.00009 0.00020 0.00001 0.00006 124 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 125 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 126 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 127 3S 0.00014 -0.00004 0.00261 0.00094 -0.00004 128 3PX 0.00009 -0.00126 0.00616 0.00128 0.00484 129 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 130 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 131 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 132 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 133 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 134 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 135 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 136 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 143 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 144 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00025 145 3PZ 0.00000 -0.00029 -0.00014 -0.00013 0.00002 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 155 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00193 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00005 0.00004 0.00005 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 0.29353 37 3PX 0.00000 0.13459 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 -0.00012 -0.00021 -0.00038 -0.00002 47 2S 0.00398 0.00415 0.00297 0.00604 0.00042 48 2PX 0.01012 -0.00083 0.00089 0.01048 -0.00061 49 2PY 0.00280 0.00414 -0.00148 0.00316 0.00035 50 2PZ 0.01394 0.00690 0.00184 -0.00057 0.00093 51 3S -0.00481 -0.00513 0.00621 0.01217 0.00131 52 3PX 0.00531 -0.00501 0.00062 0.00828 -0.00060 53 3PY 0.00027 0.00442 -0.00069 0.00153 0.00037 54 3PZ 0.00943 0.00661 0.00083 -0.00343 0.00097 55 4XX 0.00088 -0.00132 0.00038 0.00124 0.00005 56 4YY -0.00033 0.00012 -0.00035 -0.00033 -0.00003 57 4ZZ -0.00007 0.00173 0.00001 -0.00087 -0.00010 58 4XY 0.00016 0.00000 0.00014 0.00018 -0.00003 59 4XZ 0.00057 0.00000 0.00006 0.00000 -0.00003 60 4YZ 0.00022 0.00015 0.00011 0.00000 0.00001 61 5 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 62 2S -0.00029 -0.00019 -0.00092 -0.00047 0.00000 63 2PX 0.00030 0.00004 0.00112 -0.00065 0.00000 64 2PY -0.00115 -0.00077 -0.00110 -0.00094 -0.00001 65 2PZ -0.00023 -0.00017 0.00066 0.00002 0.00000 66 3S -0.00131 0.00307 -0.00621 -0.00390 -0.00008 67 3PX 0.00110 0.00056 0.00211 -0.00137 0.00000 68 3PY -0.00452 -0.00001 -0.00398 -0.00237 -0.00013 69 3PZ -0.00082 -0.00001 0.00054 0.00059 -0.00002 70 4XX -0.00002 0.00010 0.00000 -0.00002 0.00000 71 4YY 0.00002 -0.00010 0.00004 0.00003 0.00000 72 4ZZ 0.00001 -0.00008 -0.00003 0.00003 0.00000 73 4XY 0.00001 0.00000 0.00000 0.00006 0.00000 74 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 75 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 76 6 C 1S 0.00007 0.00000 0.00010 0.00000 0.00000 77 2S -0.00081 0.00000 -0.00055 0.00000 0.00000 78 2PX 0.00000 -0.00162 0.00000 0.00000 0.00000 79 2PY -0.00121 0.00000 0.00107 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00080 0.00000 81 3S -0.00459 0.00000 -0.00156 0.00000 0.00000 82 3PX 0.00000 -0.00866 0.00000 0.00000 0.00000 83 3PY -0.00156 0.00000 0.00452 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00320 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00002 0.00000 -0.00003 0.00000 0.00000 87 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 88 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 91 7 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 92 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 93 8 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 94 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 95 9 H 1S 0.04211 0.00016 0.04339 0.00025 -0.00100 96 2S 0.02299 -0.00061 0.04211 -0.00009 -0.00193 97 10 H 1S -0.00075 -0.00496 0.00025 -0.00047 0.00013 98 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 99 11 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 100 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 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 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 104 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 105 14 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 106 2S -0.01128 0.00426 -0.00019 -0.01435 -0.00034 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 0.00000 0.00000 109 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00004 0.00019 0.00001 0.00001 0.00000 113 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 114 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 115 3PZ 0.00000 -0.00001 0.00000 0.00006 0.00000 116 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 123 2S -0.00009 0.00035 0.00032 0.00091 0.00002 124 2PX -0.00022 0.00670 0.00053 0.00442 0.00007 125 2PY -0.00008 0.00092 0.00001 0.00082 0.00002 126 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 127 3S 0.00281 0.00467 0.00185 0.00257 0.00019 128 3PX -0.00116 0.00921 0.00120 0.00994 0.00050 129 3PY -0.00008 0.00428 -0.00005 0.00215 0.00013 130 3PZ 0.00366 0.01035 0.00121 -0.00078 0.00022 131 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 132 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 133 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 134 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 135 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 136 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 138 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 139 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 140 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 141 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 142 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 143 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 144 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 145 3PZ -0.00048 -0.00121 0.00043 -0.00008 0.00003 146 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 147 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 148 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 149 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 150 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 151 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 154 19 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 155 2S -0.00506 -0.00782 -0.00004 -0.00547 -0.00003 156 20 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 157 2S 0.00013 0.00076 -0.00011 0.00058 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 0.00001 -0.00001 -0.00002 -0.00007 -0.00003 47 2S -0.00028 0.00022 0.00037 0.00108 0.00043 48 2PX -0.00027 0.00060 0.00020 0.00032 0.00066 49 2PY -0.00006 0.00030 0.00004 0.00059 0.00003 50 2PZ -0.00028 -0.00077 0.00058 0.00036 0.00028 51 3S -0.00156 0.00064 0.00018 0.00073 0.00027 52 3PX -0.00062 0.00079 0.00000 0.00000 0.00019 53 3PY -0.00036 0.00021 0.00009 0.00017 0.00005 54 3PZ -0.00059 -0.00074 0.00014 0.00000 0.00000 55 4XX -0.00002 -0.00009 -0.00001 0.00003 -0.00001 56 4YY 0.00002 -0.00003 0.00000 -0.00004 0.00000 57 4ZZ -0.00004 0.00005 -0.00002 -0.00001 -0.00002 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ -0.00002 -0.00002 0.00002 0.00002 0.00001 60 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00005 -0.00001 0.00003 -0.00001 0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00027 -0.00006 0.00004 0.00000 0.00003 67 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 68 3PY 0.00057 -0.00012 0.00010 -0.00006 0.00008 69 3PZ 0.00002 0.00001 0.00001 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00002 0.00001 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 83 3PY -0.00003 -0.00002 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00002 0.00001 0.00000 0.00000 0.00000 93 8 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 94 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 95 9 H 1S 0.00749 -0.00121 0.00018 0.00001 0.00002 96 2S 0.00678 -0.00286 0.00003 0.00000 0.00001 97 10 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 98 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 106 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 0.00003 0.00000 124 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 125 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 126 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 127 3S -0.00014 0.00001 0.00002 0.00013 0.00000 128 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 129 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 130 3PZ -0.00005 -0.00002 0.00004 0.00003 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00002 0.00000 0.00000 0.00001 0.00001 143 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 144 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 145 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 155 2S -0.00001 0.00011 0.00000 0.00006 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 2.05093 47 2S -0.01173 0.30675 48 2PX 0.00000 0.00000 0.39946 49 2PY 0.00000 0.00000 0.00000 0.38112 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40014 51 3S -0.03468 0.23023 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10533 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09958 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10200 55 4XX -0.00136 -0.00117 0.00000 0.00000 0.00000 56 4YY -0.00123 -0.00373 0.00000 0.00000 0.00000 57 4ZZ -0.00136 -0.00110 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 C 1S 0.00000 -0.00013 0.00000 -0.00105 0.00000 62 2S -0.00013 0.00357 0.00000 0.02296 0.00000 63 2PX 0.00000 0.00000 0.00014 0.00000 0.00000 64 2PY -0.00105 0.02296 0.00000 0.07743 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00027 66 3S 0.00033 0.00284 0.00000 0.02725 0.00000 67 3PX 0.00000 0.00000 -0.00173 0.00000 0.00000 68 3PY -0.00140 0.02012 0.00000 0.03429 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00119 70 4XX 0.00000 -0.00023 0.00000 -0.00059 0.00000 71 4YY -0.00011 0.00253 0.00000 0.00253 0.00000 72 4ZZ 0.00000 -0.00022 0.00000 -0.00062 0.00000 73 4XY 0.00000 0.00000 0.00109 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00109 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00002 -0.00002 -0.00011 -0.00002 78 2PX 0.00000 -0.00002 -0.00001 -0.00011 -0.00002 79 2PY 0.00000 -0.00008 -0.00002 -0.00027 -0.00003 80 2PZ 0.00000 -0.00002 -0.00002 -0.00006 -0.00001 81 3S 0.00000 -0.00029 0.00030 -0.00115 -0.00023 82 3PX 0.00000 -0.00019 0.00004 -0.00077 -0.00017 83 3PY 0.00004 -0.00092 0.00112 -0.00109 0.00066 84 3PZ 0.00003 -0.00047 -0.00065 -0.00094 0.00002 85 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 86 4YY 0.00000 0.00001 0.00000 0.00005 0.00000 87 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00008 0.00013 0.00001 0.00027 95 9 H 1S 0.00000 -0.00012 -0.00015 -0.00028 -0.00011 96 2S 0.00017 -0.00247 -0.00265 -0.00439 -0.00188 97 10 H 1S -0.00167 0.02754 0.08144 0.00963 0.00594 98 2S -0.00062 0.01033 0.05295 0.00575 0.00400 99 11 H 1S 0.00000 -0.00013 -0.00014 -0.00033 -0.00001 100 2S 0.00014 -0.00231 -0.00158 -0.00474 -0.00024 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00006 0.00002 0.00028 0.00002 103 13 H 1S 0.00000 -0.00011 -0.00001 -0.00033 -0.00012 104 2S 0.00010 -0.00182 -0.00019 -0.00489 -0.00166 105 14 H 1S -0.00165 0.02726 0.00378 0.01177 0.08207 106 2S -0.00051 0.00973 0.00277 0.00735 0.05512 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 -0.00002 0.00000 0.00000 124 2PX 0.00000 -0.00003 -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 0.00001 -0.00039 -0.00103 0.00001 -0.00005 128 3PX 0.00004 -0.00054 -0.00093 -0.00001 -0.00001 129 3PY 0.00000 -0.00001 -0.00007 -0.00005 0.00000 130 3PZ 0.00000 -0.00004 -0.00012 0.00000 -0.00009 131 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00006 -0.00015 -0.00004 0.00001 143 3PX 0.00001 -0.00045 -0.00059 -0.00004 0.00003 144 3PY 0.00000 0.00004 -0.00006 -0.00001 0.00000 145 3PZ 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 155 2S 0.00000 -0.00012 0.00003 0.00002 0.00017 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00002 0.00000 -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 0.00000 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 0.00001 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 51 52 53 54 55 51 3S 0.31661 52 3PX 0.00000 0.08894 53 3PY 0.00000 0.00000 0.08740 54 3PZ 0.00000 0.00000 0.00000 0.08364 55 4XX 0.00038 0.00000 0.00000 0.00000 0.00161 56 4YY -0.00323 0.00000 0.00000 0.00000 -0.00013 57 4ZZ -0.00091 0.00000 0.00000 0.00000 -0.00022 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 C 1S 0.00033 0.00000 -0.00140 0.00000 0.00000 62 2S 0.00284 0.00000 0.02012 0.00000 -0.00023 63 2PX 0.00000 -0.00174 0.00000 0.00000 0.00000 64 2PY 0.02725 0.00000 0.03429 0.00000 -0.00059 65 2PZ 0.00000 0.00000 0.00000 -0.00119 0.00000 66 3S -0.01130 0.00000 0.01588 0.00000 -0.00138 67 3PX 0.00000 -0.00450 0.00000 0.00000 0.00000 68 3PY 0.01588 0.00000 0.01485 0.00000 -0.00137 69 3PZ 0.00000 0.00000 0.00000 -0.00302 0.00000 70 4XX -0.00138 0.00000 -0.00137 0.00000 0.00000 71 4YY 0.00379 0.00000 0.00190 0.00000 -0.00001 72 4ZZ -0.00065 0.00000 -0.00137 0.00000 0.00000 73 4XY 0.00000 0.00077 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00071 0.00000 76 6 C 1S -0.00001 0.00000 0.00009 0.00000 0.00000 77 2S -0.00053 -0.00025 -0.00230 -0.00033 0.00000 78 2PX 0.00050 0.00003 -0.00058 0.00000 0.00000 79 2PY -0.00351 -0.00004 -0.00465 -0.00042 0.00000 80 2PZ -0.00080 -0.00033 -0.00096 0.00003 0.00000 81 3S -0.00131 0.00110 -0.00452 -0.00082 -0.00002 82 3PX 0.00307 0.00056 -0.00001 -0.00002 0.00010 83 3PY -0.00620 0.00211 -0.00397 0.00054 0.00000 84 3PZ -0.00390 -0.00137 -0.00237 0.00059 -0.00002 85 4XX -0.00008 0.00000 -0.00013 -0.00002 0.00000 86 4YY 0.00027 -0.00001 0.00057 0.00002 0.00000 87 4ZZ -0.00006 -0.00001 -0.00012 0.00001 0.00000 88 4XY 0.00004 0.00000 0.00010 0.00001 0.00000 89 4XZ 0.00000 0.00000 -0.00006 0.00000 0.00000 90 4YZ 0.00003 0.00001 0.00008 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 -0.00003 -0.00001 -0.00009 0.00000 93 8 H 1S 0.00008 0.00010 0.00002 0.00012 0.00000 94 2S 0.00142 0.00127 0.00016 0.00197 0.00000 95 9 H 1S -0.00433 -0.00193 -0.00115 -0.00145 0.00000 96 2S -0.01673 -0.00635 -0.00515 -0.00463 -0.00017 97 10 H 1S 0.03249 0.05358 0.00703 0.00301 0.00518 98 2S 0.00684 0.05341 0.00609 0.00313 0.00547 99 11 H 1S -0.00222 -0.00148 -0.00193 -0.00002 -0.00001 100 2S -0.00949 -0.00415 -0.00662 -0.00039 -0.00008 101 12 H 1S 0.00008 0.00000 0.00023 0.00000 0.00000 102 2S 0.00133 0.00008 0.00299 0.00013 0.00000 103 13 H 1S -0.00129 -0.00003 -0.00262 -0.00133 0.00000 104 2S -0.00249 -0.00029 -0.00791 -0.00417 0.00024 105 14 H 1S 0.02945 0.00217 0.00756 0.05195 -0.00099 106 2S -0.00242 0.00261 0.00717 0.05288 -0.00306 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00001 -0.00001 0.00000 0.00000 0.00000 113 3PX 0.00002 0.00000 0.00000 0.00001 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00002 0.00005 0.00000 0.00000 0.00000 123 2S -0.00057 -0.00086 0.00001 -0.00002 0.00000 124 2PX -0.00076 -0.00005 0.00006 -0.00003 0.00002 125 2PY -0.00002 -0.00002 -0.00012 0.00000 0.00000 126 2PZ -0.00003 -0.00005 0.00000 -0.00015 0.00000 127 3S -0.00286 -0.00331 0.00010 -0.00013 0.00014 128 3PX -0.00325 0.00013 0.00014 -0.00007 0.00044 129 3PY -0.00007 -0.00011 -0.00044 0.00000 0.00001 130 3PZ -0.00021 -0.00021 0.00001 -0.00061 0.00003 131 4XX 0.00002 0.00011 0.00000 0.00001 0.00000 132 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00001 -0.00002 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00005 0.00000 0.00001 0.00001 0.00000 139 2PX -0.00069 -0.00016 0.00000 0.00003 0.00000 140 2PY 0.00006 -0.00001 -0.00002 0.00000 0.00000 141 2PZ -0.00003 0.00000 0.00001 -0.00005 0.00000 142 3S -0.00107 -0.00023 -0.00032 0.00008 0.00001 143 3PX -0.00499 -0.00060 0.00039 0.00016 0.00003 144 3PY 0.00095 -0.00019 -0.00007 -0.00002 0.00000 145 3PZ -0.00021 -0.00001 -0.00001 -0.00026 0.00000 146 4XX -0.00001 0.00002 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 148 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY -0.00001 0.00000 0.00001 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00035 -0.00019 -0.00006 -0.00020 0.00000 155 2S -0.00165 0.00045 0.00004 -0.00017 -0.00009 156 20 H 1S 0.00002 -0.00002 0.00000 -0.00001 0.00000 157 2S 0.00065 -0.00022 -0.00004 -0.00021 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 0.00001 0.00000 0.00001 0.00000 0.00000 166 3PX 0.00007 0.00002 0.00002 0.00001 0.00000 167 3PY 0.00001 0.00002 0.00001 0.00000 0.00000 168 3PZ -0.00001 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 -0.00001 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 0.00003 0.00013 0.00001 0.00000 0.00000 181 3PX 0.00014 0.00000 0.00002 0.00006 0.00000 182 3PY -0.00002 -0.00002 0.00000 0.00000 0.00000 183 3PZ -0.00003 -0.00001 0.00000 0.00005 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 56 57 58 59 60 56 4YY 0.00123 57 4ZZ -0.00010 0.00156 58 4XY 0.00000 0.00000 0.00089 59 4XZ 0.00000 0.00000 0.00000 0.00065 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 61 5 C 1S -0.00011 0.00000 0.00000 0.00000 0.00000 62 2S 0.00253 -0.00022 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00109 0.00000 0.00000 64 2PY 0.00253 -0.00062 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00109 66 3S 0.00379 -0.00065 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00077 0.00000 0.00000 68 3PY 0.00190 -0.00137 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00071 70 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 71 4YY -0.00003 -0.00002 0.00000 0.00000 0.00000 72 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00014 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00015 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00001 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 79 2PY 0.00001 0.00000 0.00002 0.00000 0.00001 80 2PZ 0.00001 0.00000 0.00001 0.00000 0.00001 81 3S 0.00002 0.00001 0.00001 -0.00001 0.00004 82 3PX -0.00010 -0.00008 0.00000 0.00000 0.00005 83 3PY 0.00004 -0.00003 0.00000 0.00002 0.00002 84 3PZ 0.00003 0.00003 0.00006 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 95 9 H 1S 0.00004 -0.00001 0.00002 0.00000 0.00002 96 2S 0.00064 -0.00018 0.00005 -0.00006 0.00005 97 10 H 1S -0.00087 -0.00094 0.00172 0.00078 0.00010 98 2S -0.00158 -0.00262 0.00038 0.00015 0.00003 99 11 H 1S 0.00003 0.00000 0.00006 0.00000 0.00001 100 2S -0.00005 0.00021 0.00029 0.00000 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 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 104 2S -0.00015 -0.00007 0.00002 0.00000 0.00030 105 14 H 1S -0.00081 0.00520 0.00006 0.00046 0.00199 106 2S -0.00121 0.00568 0.00002 0.00009 0.00044 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00001 -0.00003 0.00000 0.00000 0.00000 128 3PX -0.00009 -0.00011 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 144 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00001 0.00005 0.00000 0.00001 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 61 62 63 64 65 61 5 C 1S 2.05093 62 2S -0.01173 0.30675 63 2PX 0.00000 0.00000 0.39946 64 2PY 0.00000 0.00000 0.00000 0.38112 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.40015 66 3S -0.03468 0.23023 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10534 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09958 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10200 70 4XX -0.00136 -0.00117 0.00000 0.00000 0.00000 71 4YY -0.00123 -0.00373 0.00000 0.00000 0.00000 72 4ZZ -0.00136 -0.00110 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00020 -0.00064 -0.00019 -0.00062 77 2S -0.00020 0.00515 0.01324 0.00379 0.01221 78 2PX -0.00048 0.00950 0.00746 0.00741 0.01972 79 2PY -0.00024 0.00422 0.00781 -0.00061 0.00705 80 2PZ -0.00060 0.01170 0.02214 0.00603 0.00976 81 3S 0.00005 0.00399 0.01012 0.00280 0.01394 82 3PX -0.00012 0.00415 -0.00082 0.00414 0.00690 83 3PY -0.00021 0.00297 0.00089 -0.00148 0.00184 84 3PZ -0.00038 0.00604 0.01048 0.00316 -0.00057 85 4XX -0.00002 0.00042 -0.00061 0.00035 0.00093 86 4YY 0.00001 -0.00028 -0.00027 -0.00006 -0.00028 87 4ZZ -0.00001 0.00022 0.00060 0.00030 -0.00077 88 4XY -0.00002 0.00037 0.00020 0.00004 0.00058 89 4XZ -0.00007 0.00108 0.00032 0.00059 0.00036 90 4YZ -0.00003 0.00043 0.00066 0.00003 0.00028 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00008 0.00013 0.00001 0.00027 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00006 0.00002 0.00028 0.00002 97 10 H 1S 0.00000 -0.00013 -0.00014 -0.00033 -0.00001 98 2S 0.00014 -0.00231 -0.00158 -0.00474 -0.00023 99 11 H 1S -0.00167 0.02754 0.08143 0.00962 0.00596 100 2S -0.00062 0.01033 0.05294 0.00574 0.00401 101 12 H 1S 0.00000 -0.00012 -0.00015 -0.00028 -0.00011 102 2S 0.00017 -0.00246 -0.00265 -0.00439 -0.00188 103 13 H 1S -0.00165 0.02726 0.00377 0.01179 0.08206 104 2S -0.00051 0.00973 0.00276 0.00737 0.05512 105 14 H 1S 0.00000 -0.00011 -0.00001 -0.00033 -0.00012 106 2S 0.00010 -0.00182 -0.00019 -0.00489 -0.00167 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 -0.00001 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 -0.00006 -0.00015 -0.00004 0.00001 128 3PX 0.00001 -0.00045 -0.00059 -0.00004 0.00003 129 3PY 0.00000 0.00004 -0.00006 -0.00001 0.00000 130 3PZ 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 139 2PX 0.00000 -0.00003 -0.00009 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00001 -0.00039 -0.00103 0.00001 -0.00005 143 3PX 0.00004 -0.00054 -0.00093 -0.00001 -0.00001 144 3PY 0.00000 -0.00001 -0.00007 -0.00005 0.00000 145 3PZ 0.00000 -0.00004 -0.00012 0.00000 -0.00009 146 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00002 0.00000 -0.00001 -0.00002 156 20 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 157 2S 0.00000 -0.00012 0.00003 0.00002 0.00017 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 0.00001 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 66 67 68 69 70 66 3S 0.31661 67 3PX 0.00000 0.08895 68 3PY 0.00000 0.00000 0.08740 69 3PZ 0.00000 0.00000 0.00000 0.08364 70 4XX 0.00038 0.00000 0.00000 0.00000 0.00161 71 4YY -0.00323 0.00000 0.00000 0.00000 -0.00013 72 4ZZ -0.00091 0.00000 0.00000 0.00000 -0.00022 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00028 -0.00067 -0.00022 -0.00061 -0.00001 77 2S 0.00640 0.01063 0.00175 0.01010 0.00020 78 2PX 0.00841 -0.00106 0.00521 0.01286 -0.00058 79 2PY 0.01038 0.00493 0.00043 0.00454 0.00027 80 2PZ 0.01788 0.01371 0.00355 -0.00081 0.00081 81 3S -0.00481 0.00531 0.00027 0.00942 0.00088 82 3PX -0.00512 -0.00501 0.00442 0.00661 -0.00132 83 3PY 0.00621 0.00062 -0.00069 0.00083 0.00038 84 3PZ 0.01216 0.00828 0.00153 -0.00343 0.00124 85 4XX 0.00131 -0.00060 0.00037 0.00097 0.00005 86 4YY -0.00156 -0.00062 -0.00036 -0.00059 -0.00002 87 4ZZ 0.00064 0.00079 0.00021 -0.00074 -0.00009 88 4XY 0.00018 0.00000 0.00009 0.00014 -0.00001 89 4XZ 0.00073 0.00000 0.00017 0.00000 0.00003 90 4YZ 0.00027 0.00019 0.00005 0.00000 -0.00001 91 7 H 1S 0.00008 0.00010 0.00002 0.00012 0.00000 92 2S 0.00142 0.00127 0.00016 0.00196 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00001 -0.00003 -0.00001 -0.00009 0.00000 95 9 H 1S 0.00008 0.00000 0.00023 0.00000 0.00000 96 2S 0.00133 0.00008 0.00299 0.00013 0.00000 97 10 H 1S -0.00222 -0.00148 -0.00193 -0.00002 -0.00001 98 2S -0.00949 -0.00415 -0.00662 -0.00039 -0.00008 99 11 H 1S 0.03249 0.05357 0.00702 0.00302 0.00518 100 2S 0.00684 0.05341 0.00608 0.00314 0.00547 101 12 H 1S -0.00433 -0.00193 -0.00115 -0.00145 0.00000 102 2S -0.01673 -0.00635 -0.00515 -0.00463 -0.00017 103 13 H 1S 0.02945 0.00216 0.00757 0.05194 -0.00099 104 2S -0.00241 0.00260 0.00718 0.05288 -0.00306 105 14 H 1S -0.00129 -0.00003 -0.00262 -0.00133 0.00000 106 2S -0.00248 -0.00029 -0.00791 -0.00418 0.00024 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00001 -0.00001 0.00000 0.00000 0.00000 113 3PX 0.00002 0.00000 0.00000 0.00001 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 -0.00005 0.00000 0.00001 0.00001 0.00000 124 2PX -0.00069 -0.00016 0.00000 0.00003 0.00000 125 2PY 0.00006 -0.00001 -0.00002 0.00000 0.00000 126 2PZ -0.00003 0.00000 0.00001 -0.00005 0.00000 127 3S -0.00107 -0.00024 -0.00032 0.00008 0.00001 128 3PX -0.00499 -0.00061 0.00039 0.00016 0.00003 129 3PY 0.00095 -0.00019 -0.00007 -0.00002 0.00000 130 3PZ -0.00021 -0.00001 -0.00001 -0.00026 0.00000 131 4XX -0.00001 0.00002 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 134 4XY -0.00001 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 C 1S 0.00002 0.00005 0.00000 0.00000 0.00000 138 2S -0.00057 -0.00086 0.00001 -0.00002 0.00000 139 2PX -0.00076 -0.00006 0.00006 -0.00003 0.00002 140 2PY -0.00002 -0.00002 -0.00012 0.00000 0.00000 141 2PZ -0.00003 -0.00005 0.00000 -0.00015 0.00000 142 3S -0.00286 -0.00331 0.00010 -0.00013 0.00014 143 3PX -0.00326 0.00013 0.00014 -0.00007 0.00044 144 3PY -0.00007 -0.00011 -0.00044 0.00000 0.00001 145 3PZ -0.00021 -0.00021 0.00001 -0.00061 0.00003 146 4XX 0.00002 0.00011 0.00000 0.00001 0.00000 147 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 148 4ZZ 0.00001 -0.00002 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00002 -0.00002 0.00000 -0.00001 0.00000 155 2S 0.00065 -0.00022 -0.00004 -0.00021 0.00001 156 20 H 1S -0.00035 -0.00019 -0.00006 -0.00020 0.00000 157 2S -0.00165 0.00045 0.00004 -0.00017 -0.00009 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 0.00003 0.00013 0.00001 0.00000 0.00000 166 3PX 0.00014 0.00000 0.00002 0.00006 0.00000 167 3PY -0.00002 -0.00002 0.00000 0.00000 0.00000 168 3PZ -0.00003 -0.00001 0.00000 0.00005 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 0.00001 0.00000 0.00001 0.00000 0.00000 181 3PX 0.00007 0.00002 0.00002 0.00001 0.00000 182 3PY 0.00001 0.00002 0.00001 0.00000 0.00000 183 3PZ -0.00001 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 71 72 73 74 75 71 4YY 0.00123 72 4ZZ -0.00010 0.00156 73 4XY 0.00000 0.00000 0.00089 74 4XZ 0.00000 0.00000 0.00000 0.00065 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 76 6 C 1S 0.00000 -0.00001 -0.00003 -0.00007 -0.00003 77 2S -0.00018 0.00030 0.00045 0.00120 0.00043 78 2PX -0.00015 0.00102 0.00019 0.00038 0.00066 79 2PY -0.00006 0.00026 0.00003 0.00065 0.00003 80 2PZ -0.00016 -0.00066 0.00068 0.00044 0.00025 81 3S -0.00034 -0.00007 0.00016 0.00057 0.00022 82 3PX 0.00012 0.00173 0.00000 0.00000 0.00015 83 3PY -0.00035 0.00001 0.00014 0.00006 0.00011 84 3PZ -0.00033 -0.00087 0.00018 0.00000 0.00000 85 4XX -0.00003 -0.00010 -0.00003 -0.00003 0.00001 86 4YY 0.00002 -0.00004 0.00000 -0.00002 0.00000 87 4ZZ -0.00003 0.00005 0.00000 -0.00002 -0.00003 88 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 89 4XZ -0.00004 -0.00001 0.00000 0.00002 0.00000 90 4YZ 0.00000 -0.00002 0.00000 0.00001 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00003 0.00000 0.00006 0.00000 0.00001 98 2S -0.00005 0.00021 0.00029 0.00000 0.00003 99 11 H 1S -0.00087 -0.00094 0.00172 0.00078 0.00010 100 2S -0.00159 -0.00261 0.00038 0.00015 0.00003 101 12 H 1S 0.00004 -0.00001 0.00002 0.00000 0.00002 102 2S 0.00064 -0.00018 0.00005 -0.00006 0.00005 103 13 H 1S -0.00081 0.00520 0.00006 0.00045 0.00199 104 2S -0.00121 0.00568 0.00002 0.00009 0.00044 105 14 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 106 2S -0.00015 -0.00007 0.00002 0.00000 0.00030 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 0.00000 0.00000 0.00000 0.00000 128 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 129 3PY 0.00000 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00001 -0.00003 0.00000 0.00000 0.00000 143 3PX -0.00009 -0.00011 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 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 0.00005 0.00000 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 0.00000 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 76 77 78 79 80 76 6 C 1S 2.05494 77 2S -0.01338 0.32600 78 2PX 0.00000 0.00000 0.34896 79 2PY 0.00000 0.00000 0.00000 0.41139 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.39185 81 3S -0.03626 0.23450 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.11483 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07561 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.09433 85 4XX -0.00092 -0.00901 0.00000 0.00000 0.00000 86 4YY -0.00146 0.00117 0.00000 0.00000 0.00000 87 4ZZ -0.00109 -0.00530 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 92 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00002 0.00000 0.00006 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00006 0.00021 0.00010 0.00001 99 11 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 100 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 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 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 104 2S 0.00018 -0.00270 0.00023 -0.00011 -0.00842 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00008 0.00000 0.00015 0.00016 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00002 0.00000 0.00000 113 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 -0.00001 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 128 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 129 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00026 130 3PZ 0.00000 -0.00029 -0.00014 -0.00013 0.00002 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00009 0.00020 0.00001 0.00006 139 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 140 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 141 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 142 3S 0.00014 -0.00004 0.00261 0.00095 -0.00004 143 3PX 0.00009 -0.00126 0.00615 0.00128 0.00484 144 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 145 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 146 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 147 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 148 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 149 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 150 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 151 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00001 0.00005 0.00004 0.00005 156 20 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 157 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00194 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 81 82 83 84 85 81 3S 0.29356 82 3PX 0.00000 0.13457 83 3PY 0.00000 0.00000 0.05436 84 3PZ 0.00000 0.00000 0.00000 0.08689 85 4XX -0.00634 0.00000 0.00000 0.00000 0.00127 86 4YY 0.00257 0.00000 0.00000 0.00000 -0.00013 87 4ZZ -0.00501 0.00000 0.00000 0.00000 0.00007 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 92 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 93 8 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 94 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 95 9 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 96 2S 0.00022 0.00003 -0.00012 0.00001 0.00000 97 10 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 98 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 99 11 H 1S -0.00075 -0.00497 0.00025 -0.00047 0.00013 100 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 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 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 104 2S -0.01128 0.00426 -0.00019 -0.01434 -0.00034 105 14 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 106 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 0.00000 0.00000 109 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00004 0.00019 0.00001 0.00001 0.00000 113 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 114 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 115 3PZ 0.00000 -0.00001 0.00000 0.00006 0.00000 116 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 123 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 124 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 125 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 126 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 127 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 128 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 129 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 130 3PZ -0.00048 -0.00121 0.00043 -0.00008 0.00003 131 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 132 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 133 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 134 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 135 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 136 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 137 17 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 138 2S -0.00009 0.00035 0.00032 0.00091 0.00002 139 2PX -0.00022 0.00670 0.00053 0.00443 0.00007 140 2PY -0.00008 0.00092 0.00001 0.00083 0.00002 141 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 142 3S 0.00281 0.00466 0.00185 0.00257 0.00019 143 3PX -0.00116 0.00920 0.00120 0.00994 0.00050 144 3PY -0.00008 0.00428 -0.00005 0.00215 0.00013 145 3PZ 0.00367 0.01035 0.00122 -0.00078 0.00022 146 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 147 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 148 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 149 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 150 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 151 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 154 19 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 155 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 156 20 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 157 2S -0.00506 -0.00782 -0.00004 -0.00548 -0.00003 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 -0.00002 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 86 87 88 89 90 86 4YY 0.00185 87 4ZZ -0.00028 0.00134 88 4XY 0.00000 0.00000 0.00038 89 4XZ 0.00000 0.00000 0.00000 0.00090 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 91 7 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 92 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00001 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 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 -0.00001 0.00000 0.00000 99 11 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 100 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 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 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 104 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00002 0.00000 0.00000 0.00001 0.00001 128 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 129 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 130 3PZ -0.00001 0.00001 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00003 0.00000 139 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 140 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 141 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 142 3S -0.00014 0.00001 0.00002 0.00013 0.00000 143 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 144 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 145 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 157 2S -0.00001 0.00011 0.00000 0.00006 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 91 92 93 94 95 91 7 H 1S 0.21724 92 2S 0.11525 0.16428 93 8 H 1S -0.00001 -0.00090 0.21724 94 2S -0.00090 -0.00524 0.11525 0.16428 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00105 0.21689 96 2S 0.00000 -0.00014 -0.00108 -0.00576 0.11507 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 -0.00006 -0.00016 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 101 12 H 1S -0.00002 -0.00105 0.00000 0.00000 0.00000 102 2S -0.00108 -0.00576 0.00000 -0.00014 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00018 0.00000 0.00002 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 0.00002 0.00000 -0.00018 -0.00039 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00001 0.00000 -0.00001 0.00000 113 3PX 0.00001 0.00008 0.00001 0.00008 0.00000 114 3PY 0.00000 0.00005 0.00000 0.00005 0.00000 115 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 0.00001 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00003 -0.00001 125 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 126 2PZ 0.00000 -0.00001 0.00000 0.00005 0.00000 127 3S 0.00000 0.00012 -0.00001 -0.00029 -0.00045 128 3PX 0.00000 -0.00010 0.00003 0.00045 -0.00066 129 3PY 0.00000 0.00017 0.00001 0.00014 0.00017 130 3PZ 0.00001 0.00006 -0.00004 -0.00034 -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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00001 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00005 0.00000 -0.00001 0.00000 142 3S -0.00001 -0.00029 0.00000 0.00012 0.00001 143 3PX 0.00003 0.00045 0.00000 -0.00010 0.00000 144 3PY 0.00001 0.00014 0.00000 0.00017 0.00003 145 3PZ -0.00004 -0.00034 0.00001 0.00006 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00001 0.00008 0.00001 0.00008 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00001 0.00000 -0.00010 -0.00007 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00010 0.00000 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 0.00003 0.00000 0.00000 0.00000 165 3S 0.00000 0.00019 0.00000 -0.00001 0.00000 166 3PX -0.00001 0.00014 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ -0.00002 0.00013 0.00000 -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 -0.00001 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 0.00003 0.00000 180 3S 0.00000 -0.00001 0.00000 0.00019 -0.00001 181 3PX 0.00000 0.00000 -0.00001 0.00014 -0.00001 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 -0.00001 -0.00002 0.00013 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 -0.00001 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 2S 0.16312 97 10 H 1S -0.00011 0.21519 98 2S -0.00027 0.11332 0.15965 99 11 H 1S 0.00000 -0.00005 -0.00190 0.21519 100 2S -0.00010 -0.00190 -0.00682 0.11332 0.15964 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00016 102 2S 0.00000 0.00000 -0.00010 -0.00010 -0.00027 103 13 H 1S 0.00000 0.00000 0.00037 -0.00052 -0.00805 104 2S -0.00016 0.00043 0.00391 -0.00875 -0.02613 105 14 H 1S -0.00029 -0.00052 -0.00805 0.00000 0.00037 106 2S -0.00053 -0.00875 -0.02613 0.00043 0.00391 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00001 0.00000 0.00000 0.00000 0.00000 113 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 114 3PY -0.00003 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 123 2S -0.00014 0.00000 0.00002 0.00000 0.00000 124 2PX -0.00057 0.00000 0.00011 0.00000 0.00001 125 2PY -0.00047 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00021 0.00000 0.00001 0.00000 0.00000 127 3S -0.00291 0.00001 0.00046 0.00000 0.00004 128 3PX -0.00300 0.00003 0.00124 0.00000 0.00029 129 3PY 0.00034 0.00000 0.00011 0.00000 0.00001 130 3PZ -0.00089 0.00000 0.00012 0.00000 0.00002 131 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00005 0.00000 0.00000 0.00000 0.00000 133 4ZZ -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00000 0.00000 0.00000 0.00002 139 2PX 0.00000 0.00000 0.00001 0.00000 0.00011 140 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 142 3S 0.00040 0.00000 0.00004 0.00001 0.00046 143 3PX 0.00007 0.00000 0.00029 0.00003 0.00124 144 3PY 0.00037 0.00000 0.00001 0.00000 0.00011 145 3PZ 0.00002 0.00000 0.00002 0.00000 0.00012 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00013 0.00000 0.00000 0.00000 0.00000 155 2S 0.00021 -0.00001 -0.00027 0.00000 0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00004 0.00000 0.00001 -0.00001 -0.00027 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 -0.00002 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 0.00004 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00036 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00001 0.00000 -0.00002 0.00000 0.00000 182 3PY 0.00025 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 184 4XX -0.00001 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 101 102 103 104 105 101 12 H 1S 0.21689 102 2S 0.11507 0.16312 103 13 H 1S -0.00001 -0.00029 0.21677 104 2S -0.00039 -0.00053 0.11803 0.17240 105 14 H 1S 0.00000 0.00000 -0.00004 -0.00166 0.21677 106 2S 0.00000 -0.00016 -0.00166 -0.00812 0.11803 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 113 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 0.00001 0.00000 0.00002 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00008 -0.00001 125 2PY 0.00000 0.00004 0.00000 -0.00003 0.00000 126 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 127 3S 0.00001 0.00040 0.00002 0.00031 -0.00045 128 3PX 0.00000 0.00007 0.00001 0.00085 -0.00048 129 3PY 0.00003 0.00037 -0.00003 -0.00059 -0.00014 130 3PZ 0.00000 0.00002 0.00000 -0.00014 0.00009 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 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00014 0.00000 -0.00009 0.00000 139 2PX -0.00001 -0.00057 -0.00001 -0.00046 0.00000 140 2PY -0.00001 -0.00047 0.00000 0.00000 0.00000 141 2PZ 0.00000 -0.00021 0.00000 0.00016 0.00000 142 3S -0.00045 -0.00292 -0.00045 -0.00210 0.00002 143 3PX -0.00066 -0.00300 -0.00048 -0.00172 0.00001 144 3PY 0.00017 0.00034 -0.00014 -0.00058 -0.00003 145 3PZ -0.00012 -0.00089 0.00009 0.00049 0.00000 146 4XX 0.00000 -0.00003 0.00000 -0.00004 0.00000 147 4YY 0.00000 0.00005 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00001 0.00000 0.00002 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 151 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 155 2S 0.00000 -0.00004 -0.00002 -0.00048 0.00081 156 20 H 1S 0.00000 -0.00013 0.00000 0.00064 0.00000 157 2S -0.00007 0.00021 0.00081 0.00646 -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 0.00004 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00001 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 0.00005 0.00000 166 3PX -0.00001 0.00001 0.00000 0.00014 0.00000 167 3PY 0.00000 0.00025 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00003 0.00000 -0.00006 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 0.00000 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 106 107 108 109 110 106 2S 0.17241 107 15 C 1S 0.00000 2.04988 108 2S 0.00000 -0.01438 0.34507 109 2PX 0.00000 0.00000 0.00000 0.38990 110 2PY 0.00000 0.00000 0.00000 0.00000 0.29480 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.02752 0.21127 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.07400 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.04064 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00134 -0.00129 0.00000 0.00000 117 4YY 0.00000 -0.00104 -0.00714 0.00000 0.00000 118 4ZZ 0.00000 -0.00144 0.00069 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 -0.00009 0.00000 -0.00017 -0.00050 -0.00005 124 2PX -0.00046 0.00000 -0.00052 -0.00057 -0.00033 125 2PY 0.00000 0.00000 -0.00020 -0.00023 -0.00001 126 2PZ 0.00016 0.00000 0.00001 -0.00040 -0.00024 127 3S -0.00210 0.00007 -0.00077 -0.00349 0.00049 128 3PX -0.00172 0.00024 -0.00343 -0.00246 -0.00178 129 3PY -0.00058 0.00007 -0.00115 -0.00025 -0.00087 130 3PZ 0.00049 -0.00002 0.00097 -0.00079 -0.00083 131 4XX -0.00004 0.00000 0.00004 0.00014 0.00003 132 4YY 0.00000 0.00000 -0.00001 -0.00003 0.00000 133 4ZZ 0.00002 0.00000 0.00001 0.00003 0.00001 134 4XY 0.00000 0.00000 0.00002 0.00007 0.00000 135 4XZ 0.00002 0.00000 0.00001 0.00008 -0.00001 136 4YZ 0.00000 0.00000 0.00002 0.00005 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00000 -0.00017 -0.00050 -0.00005 139 2PX 0.00008 0.00000 -0.00052 -0.00057 -0.00033 140 2PY -0.00003 0.00000 -0.00020 -0.00023 -0.00001 141 2PZ -0.00002 0.00000 0.00001 -0.00040 -0.00024 142 3S 0.00031 0.00007 -0.00077 -0.00349 0.00049 143 3PX 0.00085 0.00024 -0.00343 -0.00246 -0.00178 144 3PY -0.00059 0.00007 -0.00115 -0.00025 -0.00087 145 3PZ -0.00014 -0.00002 0.00097 -0.00079 -0.00083 146 4XX 0.00000 0.00000 0.00004 0.00014 0.00003 147 4YY 0.00000 0.00000 -0.00001 -0.00003 0.00000 148 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00001 149 4XY 0.00000 0.00000 0.00002 0.00007 0.00000 150 4XZ 0.00000 0.00000 0.00001 0.00008 -0.00001 151 4YZ 0.00000 0.00000 0.00002 0.00005 0.00000 152 18 H 1S 0.00000 -0.00195 0.03454 0.00451 0.00000 153 2S 0.00000 -0.00120 0.01835 0.00137 0.00000 154 19 H 1S 0.00064 0.00000 0.00000 0.00000 0.00000 155 2S 0.00647 0.00000 0.00019 0.00031 0.00014 156 20 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 157 2S -0.00048 0.00000 0.00019 0.00031 0.00014 158 21 H 1S 0.00000 -0.00180 0.03145 0.06346 0.00000 159 2S 0.00000 -0.00075 0.01102 0.03861 0.00000 160 22 O 1S 0.00000 0.00000 -0.00002 -0.00021 -0.00042 161 2S 0.00000 -0.00001 0.00026 0.00431 0.00845 162 2PX 0.00000 -0.00009 0.00486 0.00280 0.01807 163 2PY 0.00000 -0.00022 0.01278 0.01956 0.02363 164 2PZ 0.00000 -0.00001 0.00044 0.00092 0.00240 165 3S 0.00000 0.00079 -0.01391 0.00530 0.00750 166 3PX 0.00000 -0.00067 0.00715 -0.00185 0.01886 167 3PY 0.00000 -0.00307 0.03008 0.02629 0.01948 168 3PZ 0.00000 -0.00002 -0.00002 0.00031 0.00196 169 4XX 0.00000 -0.00001 0.00015 -0.00040 -0.00013 170 4YY 0.00000 -0.00016 0.00282 0.00333 0.00188 171 4ZZ 0.00000 0.00000 -0.00022 -0.00025 -0.00030 172 4XY 0.00000 -0.00013 0.00151 0.00008 0.00119 173 4XZ 0.00000 0.00000 0.00003 -0.00002 -0.00003 174 4YZ 0.00000 -0.00001 0.00013 0.00010 -0.00003 175 23 O 1S 0.00000 0.00000 -0.00002 -0.00021 -0.00042 176 2S 0.00000 -0.00001 0.00026 0.00431 0.00845 177 2PX 0.00001 -0.00009 0.00486 0.00280 0.01806 178 2PY 0.00000 -0.00022 0.01278 0.01956 0.02363 179 2PZ 0.00000 -0.00001 0.00044 0.00092 0.00240 180 3S 0.00005 0.00079 -0.01391 0.00530 0.00750 181 3PX 0.00014 -0.00067 0.00714 -0.00185 0.01886 182 3PY 0.00000 -0.00307 0.03008 0.02629 0.01949 183 3PZ -0.00006 -0.00002 -0.00002 0.00031 0.00196 184 4XX 0.00000 -0.00001 0.00015 -0.00040 -0.00013 185 4YY 0.00000 -0.00016 0.00282 0.00333 0.00188 186 4ZZ 0.00000 0.00000 -0.00022 -0.00025 -0.00030 187 4XY 0.00000 -0.00013 0.00151 0.00008 0.00119 188 4XZ 0.00000 0.00000 0.00003 -0.00002 -0.00003 189 4YZ 0.00000 -0.00001 0.00013 0.00010 -0.00003 111 112 113 114 115 111 2PZ 0.46074 112 3S 0.00000 0.23162 113 3PX 0.00000 0.00000 0.05548 114 3PY 0.00000 0.00000 0.00000 0.02777 115 3PZ 0.09176 0.00000 0.00000 0.00000 0.06559 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00789 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00298 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00010 0.00029 0.00003 0.00009 123 2S -0.00019 -0.00108 -0.00351 -0.00050 -0.00101 124 2PX -0.00046 -0.00375 0.00031 -0.00201 -0.00139 125 2PY -0.00005 -0.00142 -0.00101 -0.00009 -0.00016 126 2PZ 0.00001 -0.00004 -0.00346 -0.00105 0.00004 127 3S -0.00159 0.00114 -0.00871 0.00058 -0.00128 128 3PX -0.00220 -0.00718 0.00157 -0.00176 -0.00325 129 3PY 0.00017 -0.00271 0.00029 0.00005 -0.00026 130 3PZ 0.00003 0.00296 -0.00415 -0.00046 -0.00045 131 4XX 0.00005 0.00005 0.00006 -0.00002 0.00043 132 4YY -0.00001 -0.00010 -0.00021 0.00003 -0.00006 133 4ZZ 0.00001 0.00006 0.00050 -0.00001 -0.00011 134 4XY 0.00002 0.00006 0.00013 -0.00008 0.00001 135 4XZ 0.00002 -0.00004 0.00005 -0.00009 0.00000 136 4YZ 0.00001 0.00007 0.00004 -0.00004 0.00000 137 17 C 1S 0.00000 0.00010 0.00029 0.00003 0.00009 138 2S -0.00019 -0.00108 -0.00351 -0.00050 -0.00101 139 2PX -0.00046 -0.00375 0.00031 -0.00201 -0.00139 140 2PY -0.00005 -0.00142 -0.00101 -0.00009 -0.00016 141 2PZ 0.00001 -0.00004 -0.00346 -0.00105 0.00004 142 3S -0.00159 0.00114 -0.00871 0.00058 -0.00128 143 3PX -0.00220 -0.00718 0.00157 -0.00176 -0.00325 144 3PY 0.00017 -0.00271 0.00029 0.00005 -0.00026 145 3PZ 0.00003 0.00295 -0.00415 -0.00046 -0.00045 146 4XX 0.00005 0.00005 0.00006 -0.00002 0.00043 147 4YY -0.00001 -0.00010 -0.00021 0.00003 -0.00006 148 4ZZ 0.00001 0.00006 0.00050 -0.00001 -0.00011 149 4XY 0.00002 0.00006 0.00013 -0.00008 0.00001 150 4XZ 0.00002 -0.00004 0.00005 -0.00009 0.00000 151 4YZ 0.00001 0.00007 0.00004 -0.00004 0.00000 152 18 H 1S 0.09810 0.03952 0.00465 0.00000 0.04426 153 2S 0.05859 0.02206 0.00352 0.00000 0.03579 154 19 H 1S 0.00000 0.00014 0.00027 0.00014 -0.00003 155 2S 0.00020 0.00130 0.00224 0.00069 -0.00005 156 20 H 1S 0.00000 0.00014 0.00027 0.00014 -0.00003 157 2S 0.00020 0.00130 0.00224 0.00069 -0.00005 158 21 H 1S 0.03569 0.04237 0.02812 0.00000 0.01373 159 2S 0.02493 0.02202 0.01755 0.00000 0.00990 160 22 O 1S -0.00003 0.00108 0.00011 -0.00016 0.00004 161 2S 0.00060 -0.01635 -0.00140 0.00079 -0.00043 162 2PX 0.00094 0.00313 -0.00042 0.00863 0.00130 163 2PY 0.00264 0.01024 0.00692 0.00069 0.00105 164 2PZ -0.00034 0.00013 0.00126 0.00080 0.00482 165 3S 0.00095 -0.06101 -0.00428 -0.00380 -0.00150 166 3PX 0.00034 0.00328 -0.00003 0.01217 0.00206 167 3PY 0.00330 0.02318 0.01059 -0.00008 0.00148 168 3PZ -0.00369 -0.00068 0.00206 0.00063 0.01139 169 4XX 0.00004 0.00066 -0.00054 0.00009 -0.00001 170 4YY 0.00040 0.00293 0.00137 0.00025 0.00022 171 4ZZ 0.00005 -0.00014 -0.00020 -0.00002 -0.00005 172 4XY 0.00022 0.00051 0.00003 0.00008 0.00007 173 4XZ 0.00046 -0.00001 0.00001 -0.00003 0.00021 174 4YZ 0.00064 0.00005 0.00004 0.00001 0.00047 175 23 O 1S -0.00003 0.00108 0.00011 -0.00016 0.00004 176 2S 0.00060 -0.01635 -0.00140 0.00079 -0.00043 177 2PX 0.00094 0.00313 -0.00042 0.00863 0.00130 178 2PY 0.00264 0.01024 0.00692 0.00069 0.00105 179 2PZ -0.00034 0.00013 0.00126 0.00080 0.00482 180 3S 0.00095 -0.06101 -0.00428 -0.00380 -0.00150 181 3PX 0.00034 0.00328 -0.00003 0.01217 0.00206 182 3PY 0.00330 0.02318 0.01059 -0.00008 0.00148 183 3PZ -0.00369 -0.00068 0.00206 0.00063 0.01139 184 4XX 0.00004 0.00066 -0.00054 0.00009 -0.00001 185 4YY 0.00040 0.00293 0.00137 0.00025 0.00022 186 4ZZ 0.00005 -0.00014 -0.00020 -0.00002 -0.00005 187 4XY 0.00022 0.00051 0.00003 0.00008 0.00007 188 4XZ 0.00046 -0.00001 0.00001 -0.00003 0.00021 189 4YZ 0.00064 0.00005 0.00004 0.00001 0.00047 116 117 118 119 120 116 4XX 0.00243 117 4YY -0.00038 0.00355 118 4ZZ -0.00021 -0.00054 0.00259 119 4XY 0.00000 0.00000 0.00000 0.00351 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00234 121 4YZ 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 0.00003 -0.00002 0.00002 0.00001 0.00002 124 2PX 0.00016 -0.00007 0.00010 0.00001 0.00013 125 2PY -0.00002 0.00000 -0.00001 0.00000 0.00001 126 2PZ 0.00008 -0.00003 0.00001 0.00002 0.00003 127 3S -0.00025 -0.00017 0.00033 0.00002 0.00006 128 3PX 0.00049 -0.00061 0.00059 -0.00015 0.00008 129 3PY 0.00008 0.00004 -0.00007 -0.00008 -0.00003 130 3PZ 0.00008 -0.00019 0.00004 -0.00007 0.00001 131 4XX -0.00001 0.00000 0.00000 0.00000 0.00002 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00002 0.00000 0.00000 0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00003 -0.00002 0.00002 0.00001 0.00002 139 2PX 0.00016 -0.00007 0.00010 0.00001 0.00013 140 2PY -0.00002 0.00000 -0.00001 0.00000 0.00001 141 2PZ 0.00008 -0.00003 0.00001 0.00002 0.00003 142 3S -0.00025 -0.00017 0.00033 0.00002 0.00006 143 3PX 0.00049 -0.00061 0.00059 -0.00015 0.00008 144 3PY 0.00008 0.00004 -0.00007 -0.00008 -0.00003 145 3PZ 0.00008 -0.00019 0.00004 -0.00007 0.00001 146 4XX -0.00001 0.00000 0.00000 0.00000 0.00002 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00002 0.00000 0.00000 0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S -0.00138 -0.00137 0.00799 0.00000 0.00139 153 2S -0.00403 -0.00220 0.00714 0.00000 0.00042 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00003 0.00000 -0.00003 0.00000 -0.00002 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00003 0.00000 -0.00003 0.00000 -0.00002 158 21 H 1S 0.00400 -0.00149 -0.00043 0.00000 0.00467 159 2S 0.00634 -0.00354 -0.00223 0.00000 0.00131 160 22 O 1S 0.00001 -0.00008 0.00000 -0.00009 0.00000 161 2S -0.00014 0.00203 -0.00023 0.00192 0.00007 162 2PX -0.00045 0.00292 -0.00012 0.00030 0.00014 163 2PY 0.00103 -0.00052 -0.00029 0.00429 0.00043 164 2PZ 0.00029 0.00023 0.00016 0.00062 0.00060 165 3S -0.00103 0.00608 -0.00190 0.00162 -0.00005 166 3PX -0.00174 0.00421 -0.00015 0.00001 -0.00003 167 3PY 0.00219 -0.00090 -0.00117 0.00175 0.00027 168 3PZ 0.00082 0.00017 -0.00027 0.00038 0.00127 169 4XX 0.00001 -0.00014 0.00002 0.00000 -0.00001 170 4YY 0.00016 -0.00006 -0.00006 0.00028 0.00007 171 4ZZ -0.00004 -0.00004 0.00004 -0.00007 -0.00001 172 4XY -0.00006 0.00019 -0.00002 0.00001 0.00000 173 4XZ 0.00000 -0.00003 -0.00001 0.00001 -0.00001 174 4YZ 0.00000 0.00002 0.00001 0.00001 0.00007 175 23 O 1S 0.00001 -0.00008 0.00000 -0.00009 0.00000 176 2S -0.00014 0.00203 -0.00023 0.00192 0.00007 177 2PX -0.00045 0.00292 -0.00012 0.00030 0.00014 178 2PY 0.00103 -0.00052 -0.00029 0.00429 0.00043 179 2PZ 0.00029 0.00023 0.00016 0.00062 0.00060 180 3S -0.00103 0.00608 -0.00190 0.00162 -0.00005 181 3PX -0.00174 0.00421 -0.00015 0.00001 -0.00003 182 3PY 0.00219 -0.00090 -0.00117 0.00175 0.00027 183 3PZ 0.00082 0.00017 -0.00027 0.00038 0.00127 184 4XX 0.00001 -0.00014 0.00002 0.00000 -0.00001 185 4YY 0.00016 -0.00006 -0.00006 0.00028 0.00007 186 4ZZ -0.00004 -0.00004 0.00004 -0.00007 -0.00001 187 4XY -0.00006 0.00019 -0.00002 0.00001 0.00000 188 4XZ 0.00000 -0.00003 -0.00001 0.00001 -0.00001 189 4YZ 0.00000 0.00002 0.00001 0.00001 0.00007 121 122 123 124 125 121 4YZ 0.00183 122 16 C 1S 0.00000 2.05261 123 2S 0.00000 -0.01388 0.33257 124 2PX 0.00006 0.00000 0.00000 0.35371 125 2PY 0.00000 0.00000 0.00000 0.00000 0.42805 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00002 -0.03169 0.22154 0.00000 0.00000 128 3PX 0.00010 0.00000 0.00000 0.10357 0.00000 129 3PY -0.00002 0.00000 0.00000 0.00000 0.06761 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00001 -0.00098 -0.00823 0.00000 0.00000 132 4YY 0.00000 -0.00136 -0.00089 0.00000 0.00000 133 4ZZ 0.00000 -0.00119 -0.00395 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 C 1S 0.00000 0.00000 -0.00066 0.00000 -0.00298 138 2S 0.00000 -0.00066 0.01406 0.00000 0.04390 139 2PX 0.00006 0.00000 0.00000 0.01689 0.00000 140 2PY 0.00000 -0.00298 0.04391 0.00000 0.10306 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00002 0.00022 0.00850 0.00000 0.03419 143 3PX 0.00010 0.00000 0.00000 0.02495 0.00000 144 3PY -0.00002 -0.00027 0.01059 0.00000 0.01765 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00001 0.00000 -0.00058 0.00000 -0.00161 147 4YY 0.00000 -0.00028 0.00372 0.00000 0.00305 148 4ZZ 0.00000 0.00000 -0.00072 0.00000 -0.00139 149 4XY 0.00000 0.00000 0.00000 0.00216 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00018 0.00049 0.00002 154 19 H 1S 0.00000 -0.00228 0.03690 0.00793 0.03847 155 2S -0.00001 -0.00156 0.01878 0.00288 0.02289 156 20 H 1S 0.00000 0.00000 -0.00021 -0.00002 -0.00048 157 2S -0.00001 0.00025 -0.00404 -0.00034 -0.00663 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 -0.00004 0.00100 0.00005 160 22 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 161 2S 0.00020 0.00000 -0.00003 -0.00003 -0.00007 162 2PX 0.00065 0.00000 -0.00004 0.00007 -0.00016 163 2PY 0.00050 0.00000 -0.00017 -0.00008 -0.00034 164 2PZ 0.00100 0.00000 0.00001 -0.00008 -0.00013 165 3S 0.00003 -0.00001 -0.00011 -0.00115 0.00120 166 3PX 0.00046 0.00003 -0.00090 0.00052 -0.00165 167 3PY 0.00018 0.00012 -0.00335 -0.00153 -0.00361 168 3PZ 0.00210 -0.00001 0.00029 -0.00155 -0.00159 169 4XX -0.00002 0.00000 0.00000 -0.00001 -0.00004 170 4YY 0.00003 0.00000 -0.00003 -0.00001 -0.00006 171 4ZZ -0.00001 0.00000 0.00000 0.00002 -0.00002 172 4XY 0.00005 0.00000 0.00002 0.00002 0.00012 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 174 4YZ 0.00011 0.00000 0.00001 0.00001 0.00006 175 23 O 1S -0.00001 0.00000 -0.00007 -0.00042 -0.00007 176 2S 0.00020 -0.00002 0.00123 0.00793 0.00179 177 2PX 0.00065 -0.00023 0.01163 0.01475 0.00636 178 2PY 0.00050 -0.00005 0.00233 0.00492 -0.00073 179 2PZ 0.00100 -0.00013 0.00563 0.02017 0.00360 180 3S 0.00003 0.00037 -0.00405 0.00778 -0.00266 181 3PX 0.00046 -0.00205 0.02126 0.00872 0.00721 182 3PY 0.00018 -0.00079 0.00710 0.00656 -0.00457 183 3PZ 0.00210 -0.00126 0.01050 0.02146 0.00438 184 4XX -0.00002 -0.00006 0.00082 -0.00105 0.00079 185 4YY 0.00003 -0.00001 0.00013 0.00047 0.00000 186 4ZZ -0.00001 -0.00002 0.00024 0.00134 0.00049 187 4XY 0.00005 -0.00007 0.00081 0.00074 0.00022 188 4XZ 0.00000 -0.00016 0.00148 0.00068 0.00040 189 4YZ 0.00011 -0.00005 0.00045 0.00134 0.00014 126 127 128 129 130 126 2PZ 0.37249 127 3S 0.00000 0.29974 128 3PX 0.00000 0.00000 0.12474 129 3PY 0.00000 0.00000 0.00000 0.05431 130 3PZ 0.08661 0.00000 0.00000 0.00000 0.08173 131 4XX 0.00000 -0.00569 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00013 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00315 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 C 1S 0.00000 0.00022 0.00000 -0.00027 0.00000 138 2S 0.00000 0.00850 0.00000 0.01059 0.00000 139 2PX 0.00000 0.00000 0.02495 0.00000 0.00000 140 2PY 0.00000 0.03420 0.00000 0.01765 0.00000 141 2PZ 0.01345 0.00000 0.00000 0.00000 0.02000 142 3S 0.00000 -0.02067 0.00000 -0.00417 0.00000 143 3PX 0.00000 0.00000 0.03516 0.00000 0.00000 144 3PY 0.00000 -0.00416 0.00000 0.00160 0.00000 145 3PZ 0.02000 0.00000 0.00000 0.00000 0.02759 146 4XX 0.00000 -0.00086 0.00000 -0.00173 0.00000 147 4YY 0.00000 0.00373 0.00000 0.00134 0.00000 148 4ZZ 0.00000 -0.00221 0.00000 -0.00081 0.00000 149 4XY 0.00000 0.00000 0.00129 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00225 0.00000 0.00000 0.00000 0.00098 152 18 H 1S 0.00000 0.00021 0.00022 -0.00007 0.00011 153 2S 0.00017 0.00178 0.00190 -0.00023 0.00034 154 19 H 1S 0.05132 0.05109 0.00330 0.01136 0.02349 155 2S 0.03191 0.03020 -0.00079 0.00771 0.02377 156 20 H 1S 0.00001 -0.00438 -0.00015 -0.00396 0.00001 157 2S -0.00022 -0.01600 -0.00044 -0.00968 0.00022 158 21 H 1S 0.00000 -0.00005 0.00032 0.00003 0.00001 159 2S -0.00012 -0.00222 0.00603 0.00084 -0.00068 160 22 O 1S 0.00000 -0.00013 0.00000 -0.00014 -0.00001 161 2S -0.00003 0.00200 0.00009 0.00147 0.00034 162 2PX -0.00005 -0.00074 0.00019 -0.00020 -0.00007 163 2PY -0.00005 -0.00427 0.00105 -0.00423 0.00087 164 2PZ 0.00003 0.00027 -0.00124 -0.00151 -0.00029 165 3S -0.00084 0.01262 -0.00128 0.00962 -0.00039 166 3PX -0.00102 -0.00356 -0.00142 0.00009 -0.00098 167 3PY -0.00042 -0.01641 0.00199 -0.01059 0.00303 168 3PZ -0.00018 0.00197 -0.00482 -0.00484 -0.00248 169 4XX 0.00002 0.00004 -0.00009 -0.00019 0.00016 170 4YY 0.00001 -0.00062 0.00005 -0.00056 0.00015 171 4ZZ 0.00000 -0.00011 0.00011 -0.00017 -0.00006 172 4XY 0.00000 0.00000 0.00001 0.00010 0.00000 173 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 174 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 175 23 O 1S -0.00030 0.00133 0.00029 -0.00027 0.00045 176 2S 0.00540 -0.02021 -0.00428 0.00287 -0.00588 177 2PX 0.01937 0.00349 0.00051 0.00069 0.00347 178 2PY 0.00370 0.00289 -0.00129 0.00461 0.00029 179 2PZ 0.00309 0.00684 0.00777 0.00155 -0.00120 180 3S 0.00959 -0.06296 -0.01156 0.00244 -0.01076 181 3PX 0.01956 0.00095 -0.00193 -0.00011 0.00196 182 3PY 0.00651 0.00839 -0.00310 0.01105 0.00115 183 3PZ -0.00174 0.01610 0.00886 0.00298 -0.00697 184 4XX 0.00109 0.00153 -0.00127 0.00052 0.00104 185 4YY 0.00044 0.00058 -0.00036 -0.00023 0.00029 186 4ZZ -0.00045 0.00101 0.00207 0.00016 -0.00055 187 4XY 0.00104 0.00017 0.00001 0.00020 0.00006 188 4XZ 0.00008 0.00042 0.00000 0.00004 0.00005 189 4YZ 0.00010 0.00017 0.00020 0.00012 0.00001 131 132 133 134 135 131 4XX 0.00257 132 4YY -0.00022 0.00122 133 4ZZ -0.00017 -0.00012 0.00177 134 4XY 0.00000 0.00000 0.00000 0.00157 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 -0.00028 0.00000 0.00000 0.00000 138 2S -0.00058 0.00372 -0.00072 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00216 0.00000 140 2PY -0.00161 0.00305 -0.00139 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00086 0.00373 -0.00221 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00129 0.00000 144 3PY -0.00173 0.00134 -0.00081 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00004 -0.00004 0.00000 0.00000 0.00000 147 4YY -0.00004 -0.00006 -0.00004 0.00000 0.00000 148 4ZZ 0.00000 -0.00004 0.00005 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00004 0.00001 -0.00007 -0.00001 -0.00002 154 19 H 1S -0.00138 -0.00041 0.00209 0.00064 0.00044 155 2S -0.00261 -0.00056 0.00337 0.00014 0.00008 156 20 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 157 2S 0.00021 -0.00032 0.00033 0.00001 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00023 0.00000 0.00009 0.00002 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 0.00000 0.00001 0.00000 0.00001 0.00000 163 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 164 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 165 3S -0.00004 0.00013 -0.00001 -0.00002 -0.00004 166 3PX -0.00006 0.00010 0.00010 0.00006 0.00000 167 3PY -0.00001 0.00038 -0.00004 0.00008 -0.00004 168 3PZ 0.00005 0.00007 -0.00003 0.00006 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 175 23 O 1S -0.00004 0.00000 -0.00001 -0.00005 -0.00009 176 2S 0.00111 -0.00019 0.00021 0.00087 0.00166 177 2PX -0.00088 -0.00052 0.00162 0.00035 0.00279 178 2PY 0.00079 0.00017 0.00032 0.00028 0.00123 179 2PZ 0.00394 -0.00025 -0.00069 0.00138 0.00027 180 3S 0.00123 -0.00005 0.00061 0.00101 0.00119 181 3PX -0.00176 -0.00162 0.00391 -0.00001 0.00080 182 3PY 0.00111 -0.00053 0.00066 0.00077 0.00085 183 3PZ 0.00637 -0.00071 -0.00229 0.00089 -0.00001 184 4XX -0.00004 -0.00001 0.00005 0.00002 0.00001 185 4YY 0.00008 -0.00004 0.00003 0.00002 0.00010 186 4ZZ 0.00009 0.00000 -0.00003 0.00002 -0.00002 187 4XY -0.00006 0.00000 0.00004 0.00000 0.00011 188 4XZ -0.00001 -0.00003 0.00000 0.00003 0.00007 189 4YZ 0.00018 0.00000 -0.00003 -0.00002 0.00002 136 137 138 139 140 136 4YZ 0.00181 137 17 C 1S 0.00000 2.05261 138 2S 0.00000 -0.01388 0.33256 139 2PX 0.00000 0.00000 0.00000 0.35371 140 2PY 0.00000 0.00000 0.00000 0.00000 0.42804 141 2PZ 0.00225 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.03169 0.22154 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.10357 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.06761 145 3PZ 0.00098 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 -0.00098 -0.00823 0.00000 0.00000 147 4YY 0.00000 -0.00136 -0.00089 0.00000 0.00000 148 4ZZ 0.00000 -0.00119 -0.00395 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ -0.00018 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00018 0.00049 0.00002 154 19 H 1S 0.00359 0.00000 -0.00021 -0.00002 -0.00048 155 2S 0.00064 0.00025 -0.00404 -0.00034 -0.00663 156 20 H 1S 0.00004 -0.00228 0.03690 0.00793 0.03846 157 2S 0.00022 -0.00156 0.01879 0.00288 0.02289 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00001 0.00000 -0.00004 0.00100 0.00005 160 22 O 1S 0.00000 0.00000 -0.00007 -0.00042 -0.00007 161 2S 0.00000 -0.00002 0.00123 0.00793 0.00179 162 2PX 0.00001 -0.00023 0.01163 0.01475 0.00636 163 2PY 0.00001 -0.00005 0.00233 0.00492 -0.00073 164 2PZ 0.00000 -0.00013 0.00563 0.02017 0.00360 165 3S 0.00002 0.00037 -0.00405 0.00779 -0.00266 166 3PX 0.00008 -0.00205 0.02126 0.00872 0.00721 167 3PY 0.00013 -0.00079 0.00710 0.00656 -0.00457 168 3PZ -0.00001 -0.00126 0.01050 0.02146 0.00438 169 4XX 0.00000 -0.00006 0.00082 -0.00105 0.00079 170 4YY 0.00000 -0.00001 0.00013 0.00047 0.00000 171 4ZZ 0.00000 -0.00002 0.00024 0.00134 0.00049 172 4XY 0.00000 -0.00007 0.00081 0.00074 0.00022 173 4XZ 0.00000 -0.00016 0.00148 0.00068 0.00040 174 4YZ 0.00000 -0.00005 0.00045 0.00134 0.00014 175 23 O 1S -0.00003 0.00000 0.00000 0.00000 0.00000 176 2S 0.00057 0.00000 -0.00003 -0.00003 -0.00007 177 2PX 0.00102 0.00000 -0.00004 0.00007 -0.00016 178 2PY 0.00016 0.00000 -0.00017 -0.00008 -0.00034 179 2PZ 0.00003 0.00000 0.00001 -0.00008 -0.00013 180 3S 0.00077 -0.00001 -0.00011 -0.00115 0.00120 181 3PX 0.00057 0.00003 -0.00090 0.00052 -0.00165 182 3PY 0.00048 0.00012 -0.00335 -0.00153 -0.00361 183 3PZ 0.00000 -0.00001 0.00029 -0.00155 -0.00159 184 4XX -0.00002 0.00000 0.00000 -0.00001 -0.00004 185 4YY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 186 4ZZ -0.00001 0.00000 0.00000 0.00002 -0.00002 187 4XY -0.00003 0.00000 0.00002 0.00002 0.00012 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 189 4YZ 0.00000 0.00000 0.00001 0.00001 0.00006 141 142 143 144 145 141 2PZ 0.37249 142 3S 0.00000 0.29975 143 3PX 0.00000 0.00000 0.12474 144 3PY 0.00000 0.00000 0.00000 0.05431 145 3PZ 0.08661 0.00000 0.00000 0.00000 0.08173 146 4XX 0.00000 -0.00569 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00013 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00315 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00021 0.00022 -0.00007 0.00011 153 2S 0.00017 0.00178 0.00190 -0.00023 0.00034 154 19 H 1S 0.00001 -0.00438 -0.00015 -0.00396 0.00001 155 2S -0.00022 -0.01601 -0.00044 -0.00968 0.00022 156 20 H 1S 0.05133 0.05109 0.00330 0.01136 0.02349 157 2S 0.03191 0.03020 -0.00079 0.00771 0.02377 158 21 H 1S 0.00000 -0.00005 0.00032 0.00003 0.00001 159 2S -0.00012 -0.00222 0.00603 0.00084 -0.00068 160 22 O 1S -0.00030 0.00133 0.00029 -0.00027 0.00045 161 2S 0.00540 -0.02021 -0.00428 0.00287 -0.00588 162 2PX 0.01937 0.00349 0.00051 0.00069 0.00347 163 2PY 0.00370 0.00289 -0.00129 0.00461 0.00029 164 2PZ 0.00309 0.00684 0.00777 0.00155 -0.00120 165 3S 0.00959 -0.06296 -0.01156 0.00244 -0.01076 166 3PX 0.01956 0.00095 -0.00193 -0.00011 0.00196 167 3PY 0.00651 0.00839 -0.00310 0.01104 0.00115 168 3PZ -0.00174 0.01610 0.00886 0.00298 -0.00697 169 4XX 0.00109 0.00153 -0.00127 0.00052 0.00103 170 4YY 0.00044 0.00058 -0.00036 -0.00023 0.00029 171 4ZZ -0.00045 0.00101 0.00207 0.00016 -0.00055 172 4XY 0.00104 0.00017 0.00001 0.00020 0.00006 173 4XZ 0.00008 0.00042 0.00000 0.00004 0.00005 174 4YZ 0.00010 0.00017 0.00020 0.00012 0.00001 175 23 O 1S 0.00000 -0.00013 0.00000 -0.00014 -0.00001 176 2S -0.00003 0.00200 0.00009 0.00147 0.00034 177 2PX -0.00005 -0.00074 0.00019 -0.00020 -0.00007 178 2PY -0.00005 -0.00427 0.00105 -0.00423 0.00087 179 2PZ 0.00003 0.00027 -0.00124 -0.00151 -0.00029 180 3S -0.00084 0.01262 -0.00127 0.00962 -0.00039 181 3PX -0.00102 -0.00356 -0.00142 0.00009 -0.00098 182 3PY -0.00042 -0.01640 0.00199 -0.01059 0.00302 183 3PZ -0.00018 0.00197 -0.00483 -0.00484 -0.00247 184 4XX 0.00002 0.00004 -0.00009 -0.00019 0.00016 185 4YY 0.00001 -0.00062 0.00005 -0.00056 0.00015 186 4ZZ 0.00000 -0.00011 0.00011 -0.00017 -0.00006 187 4XY 0.00000 0.00000 0.00001 0.00010 0.00000 188 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 189 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 146 147 148 149 150 146 4XX 0.00257 147 4YY -0.00022 0.00122 148 4ZZ -0.00017 -0.00012 0.00177 149 4XY 0.00000 0.00000 0.00000 0.00157 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00004 0.00001 -0.00007 -0.00001 -0.00002 154 19 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 155 2S 0.00021 -0.00032 0.00033 0.00001 0.00001 156 20 H 1S -0.00138 -0.00041 0.00210 0.00064 0.00044 157 2S -0.00261 -0.00056 0.00337 0.00014 0.00008 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00023 0.00000 0.00009 0.00002 0.00001 160 22 O 1S -0.00004 0.00000 -0.00001 -0.00005 -0.00009 161 2S 0.00111 -0.00019 0.00021 0.00087 0.00166 162 2PX -0.00088 -0.00052 0.00162 0.00035 0.00279 163 2PY 0.00079 0.00017 0.00032 0.00028 0.00123 164 2PZ 0.00394 -0.00025 -0.00069 0.00138 0.00027 165 3S 0.00123 -0.00005 0.00061 0.00101 0.00119 166 3PX -0.00176 -0.00162 0.00391 -0.00001 0.00080 167 3PY 0.00111 -0.00053 0.00066 0.00077 0.00085 168 3PZ 0.00637 -0.00071 -0.00229 0.00089 -0.00001 169 4XX -0.00004 -0.00001 0.00005 0.00002 0.00001 170 4YY 0.00008 -0.00004 0.00003 0.00002 0.00010 171 4ZZ 0.00009 0.00000 -0.00003 0.00002 -0.00002 172 4XY -0.00006 0.00000 0.00004 0.00000 0.00011 173 4XZ -0.00001 -0.00003 0.00000 0.00003 0.00007 174 4YZ 0.00018 0.00000 -0.00003 -0.00002 0.00002 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 0.00001 0.00000 0.00001 0.00000 178 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 179 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 180 3S -0.00004 0.00013 -0.00001 -0.00002 -0.00004 181 3PX -0.00006 0.00010 0.00010 0.00006 0.00000 182 3PY -0.00001 0.00038 -0.00004 0.00008 -0.00004 183 3PZ 0.00005 0.00007 -0.00003 0.00006 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 151 152 153 154 155 151 4YZ 0.00181 152 18 H 1S 0.00000 0.22384 153 2S 0.00000 0.11188 0.15546 154 19 H 1S 0.00004 0.00000 -0.00001 0.21512 155 2S 0.00022 -0.00001 -0.00030 0.10465 0.14253 156 20 H 1S 0.00359 0.00000 -0.00001 0.00000 -0.00011 157 2S 0.00064 -0.00001 -0.00030 -0.00011 -0.00002 158 21 H 1S 0.00000 -0.00071 -0.01130 0.00000 0.00002 159 2S -0.00001 -0.01252 -0.04312 0.00002 0.00069 160 22 O 1S -0.00003 0.00000 0.00008 0.00000 0.00000 161 2S 0.00057 -0.00006 -0.00110 0.00000 0.00002 162 2PX 0.00102 0.00000 0.00071 0.00000 0.00009 163 2PY 0.00016 -0.00004 -0.00113 0.00000 0.00014 164 2PZ 0.00003 -0.00019 -0.00457 0.00000 -0.00001 165 3S 0.00077 -0.00220 -0.00661 0.00001 -0.00002 166 3PX 0.00057 0.00067 0.00501 0.00002 0.00085 167 3PY 0.00048 -0.00045 -0.00346 0.00003 0.00113 168 3PZ 0.00000 -0.00420 -0.01725 0.00001 -0.00016 169 4XX -0.00002 0.00001 -0.00005 0.00000 0.00000 170 4YY 0.00001 0.00000 -0.00021 0.00000 0.00002 171 4ZZ -0.00001 0.00005 0.00068 0.00000 0.00000 172 4XY -0.00003 0.00001 0.00002 0.00000 0.00000 173 4XZ 0.00000 0.00006 0.00016 0.00000 0.00000 174 4YZ 0.00000 0.00003 -0.00006 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00008 0.00000 0.00013 176 2S 0.00000 -0.00006 -0.00110 -0.00005 -0.00188 177 2PX 0.00001 0.00000 0.00071 -0.00002 -0.00014 178 2PY 0.00001 -0.00004 -0.00113 -0.00001 -0.00015 179 2PZ 0.00000 -0.00019 -0.00457 -0.00014 -0.00395 180 3S 0.00002 -0.00220 -0.00661 -0.00231 -0.01051 181 3PX 0.00008 0.00066 0.00501 0.00014 0.00252 182 3PY 0.00013 -0.00045 -0.00347 -0.00014 -0.00045 183 3PZ -0.00001 -0.00420 -0.01725 -0.00334 -0.01531 184 4XX 0.00000 0.00001 -0.00005 0.00002 0.00006 185 4YY 0.00000 0.00000 -0.00021 0.00000 0.00015 186 4ZZ 0.00000 0.00005 0.00068 0.00005 0.00026 187 4XY 0.00000 0.00001 0.00002 0.00001 0.00002 188 4XZ 0.00000 0.00006 0.00016 0.00005 0.00006 189 4YZ 0.00000 0.00003 -0.00006 0.00001 0.00004 156 157 158 159 160 156 20 H 1S 0.21512 157 2S 0.10465 0.14253 158 21 H 1S 0.00000 0.00002 0.22402 159 2S 0.00002 0.00069 0.12519 0.21158 160 22 O 1S 0.00000 0.00013 0.00000 0.00001 2.07561 161 2S -0.00005 -0.00188 -0.00004 -0.00042 -0.04155 162 2PX -0.00002 -0.00014 -0.00022 -0.00591 0.00000 163 2PY -0.00001 -0.00015 -0.00003 -0.00110 0.00000 164 2PZ -0.00014 -0.00395 -0.00004 -0.00126 0.00000 165 3S -0.00231 -0.01051 -0.00132 0.00072 -0.04121 166 3PX 0.00014 0.00252 -0.00548 -0.02470 0.00000 167 3PY -0.00014 -0.00045 -0.00051 -0.00359 0.00000 168 3PZ -0.00334 -0.01532 -0.00094 -0.00543 0.00000 169 4XX 0.00002 0.00006 0.00008 0.00050 -0.00054 170 4YY 0.00000 0.00015 0.00000 -0.00032 -0.00042 171 4ZZ 0.00005 0.00026 -0.00001 -0.00031 -0.00043 172 4XY 0.00001 0.00002 0.00002 -0.00016 0.00000 173 4XZ 0.00005 0.00006 0.00001 0.00003 0.00000 174 4YZ 0.00001 0.00004 0.00000 -0.00002 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 176 2S 0.00000 0.00002 -0.00004 -0.00042 0.00000 177 2PX 0.00000 0.00009 -0.00022 -0.00591 0.00000 178 2PY 0.00000 0.00014 -0.00003 -0.00110 0.00000 179 2PZ 0.00000 -0.00001 -0.00004 -0.00126 0.00000 180 3S 0.00001 -0.00002 -0.00132 0.00072 -0.00001 181 3PX 0.00002 0.00085 -0.00548 -0.02470 0.00000 182 3PY 0.00003 0.00113 -0.00051 -0.00359 0.00003 183 3PZ 0.00001 -0.00016 -0.00094 -0.00543 0.00000 184 4XX 0.00000 0.00000 0.00008 0.00050 0.00000 185 4YY 0.00000 0.00002 0.00000 -0.00032 0.00000 186 4ZZ 0.00000 0.00000 -0.00001 -0.00031 0.00000 187 4XY 0.00000 0.00000 0.00002 -0.00016 0.00000 188 4XZ 0.00000 0.00000 0.00001 0.00003 0.00000 189 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 161 162 163 164 165 161 2S 0.50274 162 2PX 0.00000 0.61891 163 2PY 0.00000 0.00000 0.66751 164 2PZ 0.00000 0.00000 0.00000 0.74389 165 3S 0.45391 0.00000 0.00000 0.00000 0.76070 166 3PX 0.00000 0.18661 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.21362 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 0.23554 167 3PY 0.00000 0.27450 168 3PZ 0.00000 0.00000 0.33563 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 0.61891 178 2PY 0.00000 0.00000 0.66750 179 2PZ 0.00000 0.00000 0.00000 0.74388 180 3S 0.45391 0.00000 0.00000 0.00000 0.76071 181 3PX 0.00000 0.18661 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 -0.00755 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 0.23555 182 3PY 0.00000 0.27450 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 1.99196 2 2S 0.70788 3 2PX 0.60697 4 2PY 0.74878 5 2PZ 0.72128 6 3S 0.49775 7 3PX 0.40280 8 3PY 0.20002 9 3PZ 0.21533 10 4XX -0.01974 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70788 18 2PX 0.60695 19 2PY 0.74878 20 2PZ 0.72129 21 3S 0.49775 22 3PX 0.40281 23 3PY 0.20002 24 3PZ 0.21533 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00312 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60225 34 2PY 0.72574 35 2PZ 0.69718 36 3S 0.58678 37 3PX 0.33973 38 3PY 0.24542 39 3PZ 0.24616 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 1.99218 47 2S 0.68146 48 2PX 0.70887 49 2PY 0.68425 50 2PZ 0.71024 51 3S 0.58576 52 3PX 0.31162 53 3PY 0.27242 54 3PZ 0.30475 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00713 59 4XZ 0.00535 60 4YZ 0.00752 61 5 C 1S 1.99218 62 2S 0.68146 63 2PX 0.70886 64 2PY 0.68425 65 2PZ 0.71024 66 3S 0.58576 67 3PX 0.31162 68 3PY 0.27242 69 3PZ 0.30475 70 4XX 0.00442 71 4YY -0.00230 72 4ZZ 0.00462 73 4XY 0.00713 74 4XZ 0.00536 75 4YZ 0.00752 76 6 C 1S 1.99262 77 2S 0.70375 78 2PX 0.60227 79 2PY 0.72574 80 2PZ 0.69716 81 3S 0.58679 82 3PX 0.33967 83 3PY 0.24544 84 3PZ 0.24619 85 4XX -0.01606 86 4YY 0.01166 87 4ZZ -0.00554 88 4XY 0.00345 89 4XZ 0.00783 90 4YZ 0.00693 91 7 H 1S 0.53326 92 2S 0.34344 93 8 H 1S 0.53326 94 2S 0.34344 95 9 H 1S 0.53316 96 2S 0.34211 97 10 H 1S 0.52925 98 2S 0.32172 99 11 H 1S 0.52925 100 2S 0.32172 101 12 H 1S 0.53316 102 2S 0.34211 103 13 H 1S 0.53342 104 2S 0.33924 105 14 H 1S 0.53342 106 2S 0.33924 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67630 110 2PY 0.53366 111 2PZ 0.77484 112 3S 0.44896 113 3PX 0.18877 114 3PY 0.10122 115 3PZ 0.28848 116 4XX 0.00761 117 4YY 0.00403 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01634 121 4YZ 0.01270 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60644 125 2PY 0.75458 126 2PZ 0.64390 127 3S 0.48907 128 3PX 0.27376 129 3PY 0.17607 130 3PZ 0.24777 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70367 139 2PX 0.60645 140 2PY 0.75457 141 2PZ 0.64391 142 3S 0.48908 143 3PX 0.27376 144 3PY 0.17607 145 3PZ 0.24777 146 4XX -0.00674 147 4YY 0.00492 148 4ZZ -0.00147 149 4XY 0.01211 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54105 153 2S 0.30638 154 19 H 1S 0.52886 155 2S 0.31107 156 20 H 1S 0.52886 157 2S 0.31108 158 21 H 1S 0.54065 159 2S 0.33336 160 22 O 1S 1.99235 161 2S 0.89848 162 2PX 0.90461 163 2PY 0.96626 164 2PZ 1.04403 165 3S 1.01130 166 3PX 0.48630 167 3PY 0.56109 168 3PZ 0.60067 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90461 178 2PY 0.96625 179 2PZ 1.04402 180 3S 1.01131 181 3PX 0.48632 182 3PY 0.56109 183 3PZ 0.60066 184 4XX 0.00298 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 4.863757 0.513844 -0.040451 -0.030119 -0.024796 0.567546 2 C 0.513844 4.863702 0.567570 -0.024796 -0.030113 -0.040453 3 C -0.040451 0.567570 4.996728 0.371246 -0.035094 -0.023076 4 C -0.030119 -0.024796 0.371246 5.075078 0.329149 -0.035088 5 C -0.024796 -0.030113 -0.035094 0.329149 5.075074 0.371234 6 C 0.567546 -0.040453 -0.023076 -0.035088 0.371234 4.996765 7 H 0.366955 -0.050068 0.005862 -0.000116 0.005622 -0.049075 8 H -0.050070 0.366953 -0.049075 0.005622 -0.000116 0.005863 9 H 0.007058 -0.038390 0.361728 -0.053191 0.005215 0.000197 10 H 0.001826 -0.005803 -0.034288 0.368642 -0.035154 0.002207 11 H -0.005809 0.001828 0.002204 -0.035156 0.368644 -0.034292 12 H -0.038391 0.007059 0.000197 0.005215 -0.053189 0.361729 13 H 0.003490 0.000899 0.001630 -0.028746 0.356916 -0.037703 14 H 0.000899 0.003489 -0.037712 0.356908 -0.028744 0.001627 15 C 0.002095 0.002094 0.001062 0.000003 0.000003 0.001063 16 C -0.027143 -0.014276 0.108675 -0.016326 -0.008677 -0.005099 17 C -0.014284 -0.027135 -0.005098 -0.008676 -0.016336 0.108687 18 H -0.000026 -0.000026 0.000223 -0.000003 -0.000003 0.000223 19 H 0.001156 -0.000242 -0.025384 -0.002068 0.000178 0.001566 20 H -0.000241 0.001155 0.001567 0.000177 -0.002064 -0.025388 21 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000105 22 O 0.001623 0.002494 -0.000063 0.000172 0.000367 -0.020451 23 O 0.002496 0.001624 -0.020442 0.000366 0.000172 -0.000063 7 8 9 10 11 12 1 C 0.366955 -0.050070 0.007058 0.001826 -0.005809 -0.038391 2 C -0.050068 0.366953 -0.038390 -0.005803 0.001828 0.007059 3 C 0.005862 -0.049075 0.361728 -0.034288 0.002204 0.000197 4 C -0.000116 0.005622 -0.053191 0.368642 -0.035156 0.005215 5 C 0.005622 -0.000116 0.005215 -0.035154 0.368644 -0.053189 6 C -0.049075 0.005863 0.000197 0.002207 -0.034292 0.361729 7 H 0.612025 -0.007056 -0.000146 -0.000002 -0.000064 -0.007911 8 H -0.007056 0.612028 -0.007911 -0.000064 -0.000002 -0.000146 9 H -0.000146 -0.007911 0.610153 -0.000543 -0.000109 -0.000003 10 H -0.000002 -0.000064 -0.000543 0.601475 -0.010680 -0.000109 11 H -0.000064 -0.000002 -0.000109 -0.010680 0.601470 -0.000541 12 H -0.007911 -0.000146 -0.000003 -0.000109 -0.000541 0.610150 13 H -0.000185 0.000016 -0.000165 0.004710 -0.043446 -0.001213 14 H 0.000016 -0.000185 -0.001210 -0.043451 0.004712 -0.000165 15 C 0.000109 0.000109 -0.000074 0.000000 0.000000 -0.000074 16 C 0.000247 0.000046 -0.008924 0.002106 0.000388 0.000945 17 C 0.000046 0.000247 0.000944 0.000388 0.002107 -0.008927 18 H 0.000088 0.000087 0.000003 0.000000 0.000000 0.000003 19 H 0.000012 -0.000105 0.000007 -0.000275 0.000014 -0.000045 20 H -0.000105 0.000012 -0.000045 0.000014 -0.000275 0.000006 21 H 0.000002 0.000002 0.000000 0.000000 0.000000 0.000000 22 O 0.000455 -0.000013 -0.000014 -0.000001 -0.000024 0.000695 23 O -0.000013 0.000455 0.000694 -0.000024 -0.000001 -0.000014 13 14 15 16 17 18 1 C 0.003490 0.000899 0.002095 -0.027143 -0.014284 -0.000026 2 C 0.000899 0.003489 0.002094 -0.014276 -0.027135 -0.000026 3 C 0.001630 -0.037712 0.001062 0.108675 -0.005098 0.000223 4 C -0.028746 0.356908 0.000003 -0.016326 -0.008676 -0.000003 5 C 0.356916 -0.028744 0.000003 -0.008677 -0.016336 -0.000003 6 C -0.037703 0.001627 0.001063 -0.005099 0.108687 0.000223 7 H -0.000185 0.000016 0.000109 0.000247 0.000046 0.000088 8 H 0.000016 -0.000185 0.000109 0.000046 0.000247 0.000087 9 H -0.000165 -0.001210 -0.000074 -0.008924 0.000944 0.000003 10 H 0.004710 -0.043451 0.000000 0.002106 0.000388 0.000000 11 H -0.043446 0.004712 0.000000 0.000388 0.002107 0.000000 12 H -0.001213 -0.000165 -0.000074 0.000945 -0.008927 0.000003 13 H 0.625232 -0.011487 -0.000011 0.000464 -0.005285 -0.000001 14 H -0.011487 0.625255 -0.000011 -0.005291 0.000464 -0.000001 15 C -0.000011 -0.000011 4.653407 -0.062518 -0.062521 0.370052 16 C 0.000464 -0.005291 -0.062518 4.925865 0.511375 0.005088 17 C -0.005285 0.000464 -0.062521 0.511375 4.925870 0.005088 18 H -0.000001 -0.000001 0.370052 0.005088 0.005088 0.603048 19 H -0.000510 0.007915 0.005512 0.363409 -0.045554 -0.000316 20 H 0.007909 -0.000511 0.005511 -0.045552 0.363411 -0.000316 21 H 0.000001 0.000001 0.344918 0.005052 0.005053 -0.067638 22 O 0.000142 -0.000004 0.265682 -0.040904 0.232643 -0.034076 23 O -0.000004 0.000142 0.265673 0.232644 -0.040899 -0.034075 19 20 21 22 23 1 C 0.001156 -0.000241 0.000173 0.001623 0.002496 2 C -0.000242 0.001155 0.000173 0.002494 0.001624 3 C -0.025384 0.001567 -0.000104 -0.000063 -0.020442 4 C -0.002068 0.000177 0.000003 0.000172 0.000366 5 C 0.000178 -0.002064 0.000003 0.000367 0.000172 6 C 0.001566 -0.025388 -0.000105 -0.020451 -0.000063 7 H 0.000012 -0.000105 0.000002 0.000455 -0.000013 8 H -0.000105 0.000012 0.000002 -0.000013 0.000455 9 H 0.000007 -0.000045 0.000000 -0.000014 0.000694 10 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 11 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 12 H -0.000045 0.000006 0.000000 0.000695 -0.000014 13 H -0.000510 0.007909 0.000001 0.000142 -0.000004 14 H 0.007915 -0.000511 0.000001 -0.000004 0.000142 15 C 0.005512 0.005511 0.344918 0.265682 0.265673 16 C 0.363409 -0.045552 0.005052 -0.040904 0.232644 17 C -0.045554 0.363411 0.005053 0.232643 -0.040899 18 H -0.000316 -0.000316 -0.067638 -0.034076 -0.034075 19 H 0.566956 -0.000241 0.000722 0.002095 -0.034866 20 H -0.000241 0.566962 0.000722 -0.034867 0.002095 21 H 0.000722 0.000722 0.685991 -0.050484 -0.050479 22 O 0.002095 -0.034867 -0.050484 8.198882 -0.046025 23 O -0.034866 0.002095 -0.050479 -0.046025 8.198871 Mulliken charges: 1 1 C -0.101589 2 C -0.101579 3 C -0.147905 4 C -0.278296 5 C -0.278291 6 C -0.147913 7 H 0.123303 8 H 0.123303 9 H 0.124725 10 H 0.149024 11 H 0.149030 12 H 0.124729 13 H 0.127348 14 H 0.127344 15 C 0.207915 16 C 0.078403 17 C 0.078396 18 H 0.152577 19 H 0.160066 20 H 0.160065 21 H 0.125996 22 O -0.478323 23 O -0.478325 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021714 2 C 0.021724 3 C -0.023181 4 C -0.001928 5 C -0.001913 6 C -0.023184 15 C 0.486487 16 C 0.238469 17 C 0.238460 22 O -0.478323 23 O -0.478325 Electronic spatial extent (au): = 1485.1426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1278 Y= 0.0000 Z= -1.0843 Tot= 1.0918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5572 YY= -66.3027 ZZ= -62.1439 XY= -0.0003 XZ= -2.8231 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4441 YY= -2.3014 ZZ= 1.8574 XY= -0.0003 XZ= -2.8231 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7688 YYY= -0.0007 ZZZ= -0.9023 XYY= 4.0788 XXY= 0.0004 XXZ= 0.4489 XZZ= -11.0200 YZZ= -0.0002 YYZ= -2.8062 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8879 YYYY= -453.5141 ZZZZ= -374.8095 XXXY= -0.0020 XXXZ= -18.8583 YYYX= -0.0021 YYYZ= -0.0006 ZZZX= -10.3972 ZZZY= -0.0030 XXYY= -281.2178 XXZZ= -255.2221 YYZZ= -134.4984 XXYZ= 0.0016 YYXZ= -1.1855 ZZXY= 0.0000 N-N= 6.491505231736D+02 E-N=-2.463408893157D+03 KE= 4.958693832357D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168147 29.026243 2 O -19.168140 29.026376 3 O -10.286013 15.888298 4 O -10.237378 15.880866 5 O -10.236770 15.892191 6 O -10.185785 15.881675 7 O -10.185615 15.887767 8 O -10.185000 15.891288 9 O -10.184985 15.885133 10 O -10.169180 15.876564 11 O -10.168690 15.886139 12 O -1.102119 2.290454 13 O -1.006406 2.783780 14 O -0.830585 1.393774 15 O -0.761096 1.732934 16 O -0.735995 1.473515 17 O -0.729960 1.511908 18 O -0.641459 1.871429 19 O -0.607846 1.696137 20 O -0.606734 1.505740 21 O -0.585298 1.405904 22 O -0.528809 1.344216 23 O -0.500674 1.235724 24 O -0.494694 0.988507 25 O -0.470844 1.372477 26 O -0.453090 1.129513 27 O -0.451446 1.558082 28 O -0.439887 1.455912 29 O -0.408474 1.373786 30 O -0.397520 1.222893 31 O -0.388482 1.335032 32 O -0.379525 1.738366 33 O -0.362690 1.577953 34 O -0.351215 2.029408 35 O -0.345822 1.372036 36 O -0.328485 2.079980 37 O -0.322520 1.475111 38 O -0.317249 1.376123 39 O -0.274643 1.485808 40 O -0.196485 1.364465 41 O -0.190528 1.731183 42 V -0.004621 1.485923 43 V 0.015427 1.609479 44 V 0.081002 0.915250 45 V 0.109313 1.687636 46 V 0.112675 1.183782 47 V 0.119658 0.934095 48 V 0.130579 1.027788 49 V 0.133832 1.168462 50 V 0.145682 1.769575 51 V 0.154503 1.476320 52 V 0.169652 1.340714 53 V 0.171647 1.166309 54 V 0.175193 1.480440 55 V 0.180018 1.673508 56 V 0.197234 1.280065 57 V 0.202999 1.210234 58 V 0.212527 2.247672 59 V 0.242896 1.377383 60 V 0.243185 1.426350 61 V 0.247891 1.298396 62 V 0.305766 1.659871 63 V 0.317429 1.461589 64 V 0.328661 1.784497 65 V 0.375847 2.420521 66 V 0.435524 1.974882 67 V 0.470783 1.836082 68 V 0.482676 1.849459 69 V 0.487320 1.723590 70 V 0.505742 1.943796 71 V 0.530412 2.087809 72 V 0.534111 2.110066 73 V 0.546831 2.682830 74 V 0.570167 2.010567 75 V 0.573645 2.105163 76 V 0.582500 1.893109 77 V 0.582919 2.332986 78 V 0.605966 2.037545 79 V 0.626452 1.941509 80 V 0.646684 2.544737 81 V 0.651715 2.585753 82 V 0.680284 2.396472 83 V 0.691764 2.207403 84 V 0.725480 2.419972 85 V 0.738149 2.502924 86 V 0.747083 2.102162 87 V 0.763059 2.595481 88 V 0.804859 2.689971 89 V 0.813015 2.493296 90 V 0.824751 2.636348 91 V 0.835674 2.550333 92 V 0.847825 2.543998 93 V 0.849113 2.717464 94 V 0.859133 2.467453 95 V 0.866605 2.758934 96 V 0.882318 2.477210 97 V 0.888054 2.763391 98 V 0.891081 2.716565 99 V 0.897254 2.421031 100 V 0.904019 2.640324 101 V 0.919496 2.645969 102 V 0.950562 2.581706 103 V 0.962272 2.723200 104 V 0.973372 2.502499 105 V 0.985592 2.702189 106 V 1.011339 2.626595 107 V 1.053448 2.444022 108 V 1.076157 2.863329 109 V 1.120405 2.670488 110 V 1.129688 2.448565 111 V 1.140314 2.491314 112 V 1.148126 2.912252 113 V 1.199615 2.731568 114 V 1.202991 2.410023 115 V 1.251525 2.443020 116 V 1.289979 2.615638 117 V 1.314303 3.087499 118 V 1.329340 2.513806 119 V 1.399900 2.550910 120 V 1.415028 2.593768 121 V 1.441393 2.613862 122 V 1.462969 2.614749 123 V 1.486718 2.665773 124 V 1.533136 2.751277 125 V 1.563931 2.815456 126 V 1.584131 2.784666 127 V 1.628991 2.826447 128 V 1.644051 2.794709 129 V 1.679807 2.874979 130 V 1.732441 2.883954 131 V 1.746839 2.873343 132 V 1.759792 3.108737 133 V 1.792188 3.008130 134 V 1.857997 3.081157 135 V 1.870879 3.167670 136 V 1.893837 3.375194 137 V 1.898633 3.265958 138 V 1.944175 3.272817 139 V 1.961287 3.453905 140 V 1.963140 3.440221 141 V 1.988900 3.730946 142 V 2.013196 3.677369 143 V 2.015479 3.676864 144 V 2.023247 3.500516 145 V 2.059296 3.569057 146 V 2.077824 3.498425 147 V 2.098817 3.469711 148 V 2.113559 3.535504 149 V 2.181188 3.674598 150 V 2.183676 3.631425 151 V 2.237867 3.551306 152 V 2.261900 3.625829 153 V 2.278288 3.581151 154 V 2.279651 3.534018 155 V 2.316299 3.724558 156 V 2.318613 3.591497 157 V 2.372409 3.754128 158 V 2.414597 3.847206 159 V 2.448611 3.809497 160 V 2.459911 3.794848 161 V 2.464052 3.874355 162 V 2.482323 3.840132 163 V 2.510905 4.035280 164 V 2.550376 3.953477 165 V 2.590790 4.382828 166 V 2.633647 4.414802 167 V 2.648760 4.252931 168 V 2.674130 4.230549 169 V 2.691903 4.389534 170 V 2.701523 4.314782 171 V 2.754782 4.306923 172 V 2.767565 4.287545 173 V 2.803468 4.638624 174 V 2.888698 4.501854 175 V 2.896796 4.660137 176 V 2.943393 4.756893 177 V 3.132765 4.935256 178 V 3.137584 4.878619 179 V 4.011851 10.923873 180 V 4.124352 10.774088 181 V 4.127736 10.127347 182 V 4.223111 10.317846 183 V 4.288377 10.231862 184 V 4.360770 10.435680 185 V 4.379924 10.329905 186 V 4.448624 10.394587 187 V 4.509001 10.502690 188 V 4.603264 10.567491 189 V 4.870971 11.529743 Total kinetic energy from orbitals= 4.958693832357D+02 1|1| IMPERIAL COLLEGE-CHWS-292|FTS|RB3LYP|6-31G(d)|C9H12O2|GCW114|31-J an-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity gfprint integral=grid=ultrafine pop=full||endo_TS_03_ex2_B3LYP||0 ,1|C,-1.6042017864,1.3020123085,0.0836400292|C,-1.6026561201,2.7134452 728,0.082074829|C,-1.929445859,3.3731973752,-1.0883914337|C,-2.9418324 421,2.7856933863,-2.0496526503|C,-2.9437481687,1.2280420035,-2.0477410 839|C,-1.9324992642,0.6404066406,-1.0853609299|H,-1.1345314676,0.76278 46153,0.9024064373|H,-1.1318407335,3.2534570821,0.8996667728|H,-1.7910 559843,4.4519297724,-1.1426744675|H,-3.9375239319,3.1483119517,-1.7593 060416|H,-3.9402228917,0.8685921858,-1.7561421608|H,-1.7965136145,-0.4 387477845,-1.1372702839|H,-2.7774192788,0.8336670393,-3.0592295392|H,- 2.7741834326,3.1771823432,-3.0620471636|C,1.7548153437,2.0021448772,-1 .2867981525|C,-0.1108691254,2.6950122861,-2.3244515751|C,-0.1125676379 ,1.3116143837,-2.3229797342|H,2.0578608211,2.002889123,-0.2360600655|H ,-0.441340887,3.3491242153,-3.1196612006|H,-0.4446086207,0.6566571701, -3.1168409651|H,2.6407323419,2.0003589813,-1.9464486684|O,0.9539905027 ,0.8588216986,-1.5499911085|O,0.9567621973,3.1468722726,-1.552385494|| Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4.191e-009|RMS F=4.757e-006|Dipole=-0.0641835,-0.0003851,-0.4247431|Quadrupole=0.4681 252,-1.711046,1.2429208,-0.000562,2.1287086,0.0006396|PG=C01 [X(C9H12O 2)]||@ AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 37 minutes 28.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 31 15:18:50 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\endo_TS_03_ex2_B3LYP.chk" -------------------- endo_TS_03_ex2_B3LYP -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6042017864,1.3020123085,0.0836400292 C,0,-1.6026561201,2.7134452728,0.082074829 C,0,-1.929445859,3.3731973752,-1.0883914337 C,0,-2.9418324421,2.7856933863,-2.0496526503 C,0,-2.9437481687,1.2280420035,-2.0477410839 C,0,-1.9324992642,0.6404066406,-1.0853609299 H,0,-1.1345314676,0.7627846153,0.9024064373 H,0,-1.1318407335,3.2534570821,0.8996667728 H,0,-1.7910559843,4.4519297724,-1.1426744675 H,0,-3.9375239319,3.1483119517,-1.7593060416 H,0,-3.9402228917,0.8685921858,-1.7561421608 H,0,-1.7965136145,-0.4387477845,-1.1372702839 H,0,-2.7774192788,0.8336670393,-3.0592295392 H,0,-2.7741834326,3.1771823432,-3.0620471636 C,0,1.7548153437,2.0021448772,-1.2867981525 C,0,-0.1108691254,2.6950122861,-2.3244515751 C,0,-0.1125676379,1.3116143837,-2.3229797342 H,0,2.0578608211,2.002889123,-0.2360600655 H,0,-0.441340887,3.3491242153,-3.1196612006 H,0,-0.4446086207,0.6566571701,-3.1168409651 H,0,2.6407323419,2.0003589813,-1.9464486684 O,0,0.9539905027,0.8588216986,-1.5499911085 O,0,0.9567621973,3.1468722726,-1.552385494 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.3011 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5577 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0987 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0983 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0983 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.301 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0936 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1045 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4205 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5408 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7619 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1314 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.542 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7618 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1303 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6707 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.0005 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 97.3134 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.9485 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 94.1873 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 99.4826 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8256 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 108.0591 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 110.1643 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.1836 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.9628 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3237 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8258 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.1834 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.9623 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 108.057 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 110.1657 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3248 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6667 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.0007 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 97.3171 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.9494 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 94.1947 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 99.4785 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.5831 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.5607 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.5594 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.8907 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.8925 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.2925 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 107.0485 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 88.5799 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 102.2637 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 127.249 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 108.951 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 116.4626 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 107.0527 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 88.5859 calculate D2E/DX2 analytically ! ! A45 A(6,17,22) 102.2586 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 127.2468 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 108.9492 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 116.4635 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 105.835 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 105.8329 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0028 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -165.7579 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 165.7525 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0026 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -33.2888 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 171.1571 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 66.0271 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 161.0101 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 5.456 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -99.674 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 33.2832 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -171.1551 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -66.0226 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -161.0156 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -5.4539 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 99.6786 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -31.5253 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 89.2867 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -156.1404 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 172.2035 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -66.9845 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 47.5884 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 69.5335 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -169.6545 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) -55.0816 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 57.1019 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -174.165 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) -57.3718 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -64.5703 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 64.1627 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -179.0441 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) 178.2333 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -53.0336 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) 63.7596 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0183 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.1474 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -124.1976 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.1868 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.021 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 115.6339 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 124.1592 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -115.675 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.02 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 31.5536 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -172.1827 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) -69.5134 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -89.2568 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 67.0069 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) 169.6763 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 156.1693 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -47.5669 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) 55.1024 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) -57.0901 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) 174.1761 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,22) 57.3811 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) 64.5801 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) -64.1537 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,22) 179.0513 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) -178.2216 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) 53.0445 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,22) -63.7505 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 136.1588 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -102.1512 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 17.2954 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -136.1607 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 102.1491 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -17.2964 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) -0.0071 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) 101.5763 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,22) -109.8917 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) -101.5799 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0035 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 148.5355 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,6) 109.8822 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -148.5344 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0024 calculate D2E/DX2 analytically ! ! D77 D(3,16,23,15) 123.811 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 10.7406 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -141.6079 calculate D2E/DX2 analytically ! ! D80 D(6,17,22,15) -123.8092 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -10.7371 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 141.6053 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 -1.604202 1.302012 0.083640 2 6 0 -1.602656 2.713445 0.082075 3 6 0 -1.929446 3.373197 -1.088391 4 6 0 -2.941832 2.785693 -2.049653 5 6 0 -2.943748 1.228042 -2.047741 6 6 0 -1.932499 0.640407 -1.085361 7 1 0 -1.134531 0.762785 0.902406 8 1 0 -1.131841 3.253457 0.899667 9 1 0 -1.791056 4.451930 -1.142674 10 1 0 -3.937524 3.148312 -1.759306 11 1 0 -3.940223 0.868592 -1.756142 12 1 0 -1.796514 -0.438748 -1.137270 13 1 0 -2.777419 0.833667 -3.059230 14 1 0 -2.774183 3.177182 -3.062047 15 6 0 1.754815 2.002145 -1.286798 16 6 0 -0.110869 2.695012 -2.324452 17 6 0 -0.112568 1.311614 -2.322980 18 1 0 2.057861 2.002889 -0.236060 19 1 0 -0.441341 3.349124 -3.119661 20 1 0 -0.444609 0.656657 -3.116841 21 1 0 2.640732 2.000359 -1.946449 22 8 0 0.953991 0.858822 -1.549991 23 8 0 0.956762 3.146872 -1.552385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411435 0.000000 3 C 2.401926 1.382771 0.000000 4 C 2.922585 2.518507 1.514632 0.000000 5 C 2.518460 2.922510 2.559463 1.557654 0.000000 6 C 1.382774 2.401914 2.732794 2.559466 1.514634 7 H 1.087076 2.167294 3.377783 4.009133 3.491862 8 H 2.167294 1.087077 2.145434 3.491899 4.009056 9 H 3.385372 2.134908 1.088927 2.218837 3.541369 10 H 3.499952 3.005229 2.129102 1.098724 2.181335 11 H 3.004937 3.499535 3.280573 2.181332 1.098725 12 H 2.134913 3.385366 3.814575 3.541358 2.218849 13 H 3.387243 3.844662 3.324526 2.203789 1.098320 14 H 3.844537 3.387186 2.155764 1.098323 2.203796 15 C 3.694764 3.694912 3.936106 4.822281 4.822320 16 C 3.157435 2.831455 2.301087 2.845714 3.202151 17 C 2.831410 3.157496 3.012537 3.201930 2.845755 18 H 3.742210 3.742390 4.301491 5.375764 5.375748 19 H 3.975431 3.464658 2.518153 2.777558 3.451093 20 H 3.464710 3.975489 3.701208 3.450770 2.777617 21 H 4.756933 4.757073 4.848451 5.638478 5.638542 22 O 3.067494 3.555237 3.853487 4.374921 3.946701 23 O 3.555084 3.067563 2.932015 3.946741 4.375073 6 7 8 9 10 6 C 0.000000 7 H 2.145448 0.000000 8 H 3.377784 2.490675 0.000000 9 H 3.814577 4.268861 2.458060 0.000000 10 H 3.280841 4.542270 3.866917 2.585919 0.000000 11 H 2.129077 3.866650 4.541796 4.223218 2.279724 12 H 1.088927 2.458085 4.268873 4.890684 4.223488 13 H 2.155782 4.289366 4.923025 4.211641 2.897106 14 H 3.324297 4.922872 4.289322 2.505097 1.746805 15 C 3.935886 3.831051 3.831344 4.312241 5.825778 16 C 3.012488 3.897948 3.427708 2.703032 3.894632 17 C 2.300950 3.427644 3.898092 3.751270 4.280359 18 H 4.301238 3.609063 3.609431 4.651227 6.291018 19 H 3.701227 4.831842 4.079331 2.635600 3.756885 20 H 2.518133 4.079412 4.831976 4.484902 4.500189 21 H 4.848236 4.888781 4.889063 5.128060 6.680290 22 O 2.931793 3.222639 4.010710 4.540001 5.404858 23 O 3.853351 4.010410 3.222760 3.069453 4.898658 11 12 13 14 15 11 H 0.000000 12 H 2.586045 0.000000 13 H 1.746817 2.505024 0.000000 14 H 2.897348 4.211360 2.343519 0.000000 15 C 5.825692 4.311873 5.004798 5.004403 0.000000 16 C 4.280507 3.751166 3.333916 2.805313 2.244453 17 C 3.894678 2.702841 2.805696 3.333281 2.244465 18 H 6.290810 4.650803 5.719904 5.719600 1.093566 19 H 4.500489 4.484901 3.433430 2.339880 3.161778 20 H 3.757092 2.635576 2.340226 3.432633 3.161781 21 H 6.680276 5.127686 5.652948 5.652503 1.104532 22 O 4.898563 3.069087 4.025152 4.643317 1.420485 23 O 5.404863 4.539771 4.643879 4.024916 1.420502 16 17 18 19 20 16 C 0.000000 17 C 1.383400 0.000000 18 H 3.089305 3.089313 0.000000 19 H 1.081403 2.212293 4.046420 0.000000 20 H 2.212274 1.081405 4.046430 2.692471 0.000000 21 H 2.862995 2.863006 1.806979 3.562972 3.562960 22 O 2.259494 1.392867 2.062483 3.257671 2.109969 23 O 1.392875 2.259525 2.062481 2.109965 3.257688 21 22 23 21 H 0.000000 22 O 2.074942 0.000000 23 O 2.074978 2.288054 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 0.813558 0.705632 1.466772 2 6 0 0.813697 -0.705803 1.466708 3 6 0 1.102944 -1.366412 0.286883 4 6 0 2.082713 -0.778725 -0.707495 5 6 0 2.082775 0.778929 -0.707247 6 6 0 1.102735 1.366382 0.287005 7 1 0 0.370183 1.245171 2.299869 8 1 0 0.370466 -1.245504 2.299778 9 1 0 0.964183 -2.445367 0.238252 10 1 0 3.087790 -1.139843 -0.449410 11 1 0 3.087789 1.139880 -0.448679 12 1 0 0.963802 2.445317 0.238450 13 1 0 1.883056 1.172025 -1.713176 14 1 0 1.882610 -1.171494 -1.713479 15 6 0 -2.587511 0.000024 0.207357 16 6 0 -0.755817 -0.691720 -0.889892 17 6 0 -0.755772 0.691679 -0.889898 18 1 0 -2.856120 0.000038 1.267422 19 1 0 -0.450657 -1.346285 -1.694786 20 1 0 -0.450609 1.346185 -1.694840 21 1 0 -3.494476 0.000047 -0.423044 22 8 0 -1.797104 1.144022 -0.082994 23 8 0 -1.797140 -1.144032 -0.082946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534641 0.9990772 0.9274461 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.537402274635 1.333451120701 2.771797064544 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 1.537402274635 1.333451120701 2.771797064544 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 1.537402274635 1.333451120701 2.771797064544 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.537402274635 1.333451120701 2.771797064544 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.537665191521 -1.333773860383 2.771676584758 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 1.537665191521 -1.333773860383 2.771676584758 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 1.537665191521 -1.333773860383 2.771676584758 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.537665191521 -1.333773860383 2.771676584758 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.084261780020 -2.582145106881 0.542130418035 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 2.084261780020 -2.582145106881 0.542130418035 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 2.084261780020 -2.582145106881 0.542130418035 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.084261780020 -2.582145106881 0.542130418035 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.935756691532 -1.471576759092 -1.336971091761 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 3.935756691532 -1.471576759092 -1.336971091761 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 3.935756691532 -1.471576759092 -1.336971091761 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.935756691532 -1.471576759092 -1.336971091761 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.935874403068 1.471962168034 -1.336503135821 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 C5 Shell 18 SP 3 bf 62 - 65 3.935874403068 1.471962168034 -1.336503135821 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 C5 Shell 19 SP 1 bf 66 - 69 3.935874403068 1.471962168034 -1.336503135821 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.935874403068 1.471962168034 -1.336503135821 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.083867396997 2.582087338637 0.542359930386 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 C6 Shell 22 SP 3 bf 77 - 80 2.083867396997 2.582087338637 0.542359930386 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 C6 Shell 23 SP 1 bf 81 - 84 2.083867396997 2.582087338637 0.542359930386 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.083867396997 2.582087338637 0.542359930386 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.699544864558 2.353032697813 4.346122702096 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.699544864558 2.353032697813 4.346122702096 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.700079723910 -2.353661711516 4.345950046045 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.700079723910 -2.353661711516 4.345950046045 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.822041936551 -4.621073286688 0.450230459635 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.822041936551 -4.621073286688 0.450230459635 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.835078125553 -2.153991539781 -0.849262662562 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 5.835078125553 -2.153991539781 -0.849262662562 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 5.835074990475 2.154061423366 -0.847879698499 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 5.835074990475 2.154061423366 -0.847879698499 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.821322052901 4.620979261297 0.450605189586 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 1.821322052901 4.620979261297 0.450605189586 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.558459448696 2.214806724523 -3.237433484936 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.558459448696 2.214806724523 -3.237433484936 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.557618095788 -2.213802693753 -3.238005505174 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.557618095788 -2.213802693753 -3.238005505174 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.889687733132 0.000044684995 0.391848217164 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 C15 Shell 42 SP 3 bf 108 - 111 -4.889687733132 0.000044684995 0.391848217164 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 C15 Shell 43 SP 1 bf 112 - 115 -4.889687733132 0.000044684995 0.391848217164 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.889687733132 0.000044684995 0.391848217164 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.428287536788 -1.307162093111 -1.681651875536 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 -1.428287536788 -1.307162093111 -1.681651875536 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 -1.428287536788 -1.307162093111 -1.681651875536 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.428287536788 -1.307162093111 -1.681651875536 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.428202400169 1.307084523745 -1.681662713963 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 C17 Shell 50 SP 3 bf 138 - 141 -1.428202400169 1.307084523745 -1.681662713963 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 C17 Shell 51 SP 1 bf 142 - 145 -1.428202400169 1.307084523745 -1.681662713963 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.428202400169 1.307084523745 -1.681662713963 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -5.397284061054 0.000072532542 2.395080181256 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -5.397284061054 0.000072532542 2.395080181256 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.851618132330 -2.544110002653 -3.202681472202 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.851618132330 -2.544110002653 -3.202681472202 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.851526999294 2.543921871216 -3.202784016696 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 -0.851526999294 2.543921871216 -3.202784016696 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.603602458065 0.000088681323 -0.799438068772 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 -6.603602458065 0.000088681323 -0.799438068772 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.396034272127 2.161887497104 -0.156835781406 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 -3.396034272127 2.161887497104 -0.156835781406 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 -3.396034272127 2.161887497104 -0.156835781406 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.396034272127 2.161887497104 -0.156835781406 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.396101727096 -2.161907004298 -0.156744725671 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 -3.396101727096 -2.161907004298 -0.156744725671 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 -3.396101727096 -2.161907004298 -0.156744725671 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.396101727096 -2.161907004298 -0.156744725671 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 649.1505231736 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\endo_TS_03_ex2_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=164757679. 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) = -500.490586533 A.U. after 1 cycles NFock= 1 Conv=0.19D-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 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-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. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.22D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.71D-13 9.35D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.33D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-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 -- -19.16815 -19.16814 -10.28601 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18561 -10.18500 -10.18499 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10212 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45145 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27464 -0.19649 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14568 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21253 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54683 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69176 0.72548 0.73815 0.74708 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82475 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84911 0.85913 0.86661 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98559 1.01134 Alpha virt. eigenvalues -- 1.05345 1.07616 1.12041 1.12969 1.14031 Alpha virt. eigenvalues -- 1.14813 1.19961 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31430 1.32934 1.39990 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53314 1.56393 1.58413 Alpha virt. eigenvalues -- 1.62899 1.64405 1.67981 1.73244 1.74684 Alpha virt. eigenvalues -- 1.75979 1.79219 1.85800 1.87088 1.89384 Alpha virt. eigenvalues -- 1.89863 1.94418 1.96129 1.96314 1.98890 Alpha virt. eigenvalues -- 2.01320 2.01548 2.02325 2.05930 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18119 2.18368 2.23787 Alpha virt. eigenvalues -- 2.26190 2.27829 2.27965 2.31630 2.31861 Alpha virt. eigenvalues -- 2.37241 2.41460 2.44861 2.45991 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51090 2.55038 2.59079 2.63365 Alpha virt. eigenvalues -- 2.64876 2.67413 2.69190 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76756 2.80347 2.88870 2.89680 2.94339 Alpha virt. eigenvalues -- 3.13277 3.13758 4.01185 4.12435 4.12774 Alpha virt. eigenvalues -- 4.22311 4.28838 4.36077 4.37992 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28601 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 2 2S -0.00007 0.00005 -0.00003 -0.00021 0.00032 3 2PX 0.00003 -0.00006 0.00004 0.00009 -0.00005 4 2PY -0.00001 0.00001 0.00001 0.00005 0.00003 5 2PZ 0.00001 -0.00003 -0.00004 0.00014 -0.00014 6 3S 0.00083 -0.00051 0.00056 0.00021 -0.00042 7 3PX -0.00008 0.00007 -0.00004 -0.00015 0.00041 8 3PY -0.00025 0.00015 0.00012 -0.00018 0.00110 9 3PZ -0.00025 0.00022 -0.00013 -0.00010 -0.00054 10 4XX -0.00005 0.00007 -0.00003 -0.00015 0.00015 11 4YY -0.00002 0.00005 -0.00001 -0.00013 0.00013 12 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 13 4XY 0.00002 0.00000 -0.00001 0.00004 -0.00008 14 4XZ 0.00000 0.00002 -0.00002 0.00003 -0.00002 15 4YZ 0.00001 -0.00001 0.00000 -0.00004 -0.00001 16 2 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 17 2S 0.00008 -0.00002 -0.00003 -0.00021 -0.00032 18 2PX -0.00007 -0.00002 0.00004 0.00009 0.00005 19 2PY -0.00001 0.00000 -0.00001 -0.00005 0.00002 20 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 21 3S -0.00091 0.00034 0.00056 0.00021 0.00042 22 3PX 0.00010 -0.00002 -0.00004 -0.00015 -0.00041 23 3PY -0.00027 0.00010 -0.00012 0.00018 0.00110 24 3PZ 0.00033 -0.00006 -0.00013 -0.00010 0.00054 25 4XX 0.00009 0.00001 -0.00003 -0.00015 -0.00015 26 4YY 0.00005 0.00001 -0.00001 -0.00013 -0.00013 27 4ZZ 0.00004 0.00000 0.00000 -0.00014 -0.00013 28 4XY 0.00001 -0.00001 0.00001 -0.00004 -0.00008 29 4XZ 0.00002 0.00001 -0.00002 0.00003 0.00002 30 4YZ 0.00001 0.00000 0.00000 0.00004 -0.00001 31 3 C 1S -0.00002 -0.00001 0.00003 -0.00009 -0.00025 32 2S -0.00013 -0.00004 0.00008 -0.00040 -0.00093 33 2PX -0.00004 -0.00003 -0.00004 0.00006 0.00005 34 2PY 0.00000 -0.00001 0.00004 -0.00007 -0.00013 35 2PZ 0.00003 0.00002 0.00002 -0.00002 -0.00005 36 3S 0.00103 0.00012 -0.00054 0.00142 0.00418 37 3PX 0.00010 0.00011 0.00018 -0.00077 -0.00117 38 3PY 0.00042 0.00002 -0.00038 0.00027 0.00133 39 3PZ -0.00026 -0.00019 -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 -0.00002 -0.00002 0.00000 -0.00001 46 4 C 1S 0.00002 0.00000 -0.00002 -0.00007 -0.00005 47 2S 0.00013 0.00002 -0.00005 -0.00009 -0.00007 48 2PX -0.00001 0.00001 0.00004 0.00013 0.00014 49 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 50 2PZ -0.00002 -0.00001 0.00000 0.00005 -0.00002 51 3S -0.00096 -0.00007 0.00003 0.00021 -0.00052 52 3PX 0.00047 -0.00001 -0.00022 -0.00031 -0.00031 53 3PY -0.00011 0.00013 0.00017 -0.00004 -0.00019 54 3PZ -0.00017 -0.00005 0.00006 -0.00029 -0.00052 55 4XX 0.00001 -0.00001 -0.00002 -0.00005 -0.00006 56 4YY 0.00002 0.00001 -0.00003 -0.00005 -0.00005 57 4ZZ 0.00002 0.00000 -0.00002 -0.00003 -0.00003 58 4XY 0.00000 -0.00001 0.00000 0.00003 -0.00001 59 4XZ 0.00003 0.00001 -0.00002 0.00002 0.00001 60 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 61 5 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00005 62 2S -0.00007 0.00011 -0.00005 -0.00009 0.00007 63 2PX 0.00002 0.00000 0.00004 0.00013 -0.00014 64 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 65 2PZ 0.00001 -0.00002 0.00000 0.00005 0.00002 66 3S 0.00054 -0.00080 0.00003 0.00021 0.00052 67 3PX -0.00030 0.00036 -0.00022 -0.00031 0.00031 68 3PY -0.00017 0.00000 -0.00017 0.00004 -0.00019 69 3PZ 0.00006 -0.00016 0.00006 -0.00029 0.00052 70 4XX -0.00001 0.00001 -0.00002 -0.00005 0.00006 71 4YY -0.00001 0.00003 -0.00003 -0.00005 0.00004 72 4ZZ -0.00001 0.00002 -0.00002 -0.00003 0.00003 73 4XY 0.00001 0.00001 0.00000 -0.00003 -0.00001 74 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 75 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 76 6 C 1S 0.00001 -0.00002 0.00003 -0.00009 0.00025 77 2S 0.00005 -0.00013 0.00008 -0.00040 0.00093 78 2PX 0.00001 -0.00005 -0.00004 0.00006 -0.00005 79 2PY 0.00001 0.00001 -0.00004 0.00007 -0.00013 80 2PZ 0.00000 0.00003 0.00002 -0.00002 0.00005 81 3S -0.00054 0.00088 -0.00054 0.00143 -0.00418 82 3PX 0.00003 0.00014 0.00018 -0.00077 0.00116 83 3PY 0.00024 -0.00035 0.00038 -0.00028 0.00133 84 3PZ 0.00001 -0.00032 -0.00029 -0.00005 -0.00027 85 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 86 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 87 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 88 4XY 0.00000 -0.00001 -0.00002 0.00008 -0.00014 89 4XZ 0.00001 -0.00001 0.00002 0.00008 -0.00009 90 4YZ 0.00000 0.00002 0.00002 0.00000 -0.00001 91 7 H 1S -0.00003 0.00003 -0.00003 0.00005 0.00002 92 2S 0.00004 -0.00004 -0.00005 -0.00014 0.00013 93 8 H 1S 0.00004 0.00000 -0.00003 0.00005 -0.00002 94 2S -0.00006 0.00000 -0.00005 -0.00014 -0.00013 95 9 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 96 2S 0.00007 0.00001 -0.00012 -0.00010 -0.00006 97 10 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 98 2S -0.00010 0.00003 0.00011 0.00031 0.00036 99 11 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 100 2S 0.00008 -0.00006 0.00011 0.00031 -0.00036 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 102 2S -0.00004 0.00006 -0.00012 -0.00010 0.00006 103 13 H 1S -0.00004 0.00005 -0.00002 -0.00003 0.00004 104 2S 0.00002 -0.00002 0.00007 -0.00036 0.00027 105 14 H 1S 0.00007 0.00000 -0.00002 -0.00003 -0.00004 106 2S -0.00003 0.00000 0.00007 -0.00036 -0.00027 107 15 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 108 2S 0.00016 0.00033 0.04865 -0.00053 0.00000 109 2PX 0.00012 0.00024 0.00093 0.00014 0.00000 110 2PY -0.00039 0.00019 0.00000 0.00000 0.00006 111 2PZ -0.00003 -0.00006 -0.00040 -0.00001 0.00000 112 3S -0.00121 -0.00249 -0.01346 0.00269 0.00000 113 3PX -0.00036 -0.00073 -0.00021 0.00125 0.00000 114 3PY 0.00106 -0.00052 0.00000 0.00000 0.00003 115 3PZ 0.00005 0.00010 0.00041 -0.00116 0.00000 116 4XX 0.00006 0.00013 -0.00874 0.00018 0.00000 117 4YY 0.00016 0.00034 -0.00875 0.00004 0.00000 118 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 119 4XY -0.00017 0.00008 0.00000 0.00000 -0.00004 120 4XZ -0.00002 -0.00005 -0.00006 -0.00017 0.00000 121 4YZ 0.00005 -0.00003 0.00000 0.00000 0.00006 122 16 C 1S 0.00001 0.00000 -0.00012 0.70137 0.70303 123 2S 0.00025 0.00016 -0.00037 0.03457 0.03565 124 2PX -0.00026 -0.00003 -0.00006 -0.00042 -0.00032 125 2PY -0.00013 -0.00007 -0.00013 -0.00028 0.00007 126 2PZ 0.00022 0.00005 0.00003 0.00052 0.00061 127 3S -0.00204 -0.00047 0.00100 -0.00725 -0.01891 128 3PX 0.00112 -0.00013 -0.00084 -0.00005 -0.00002 129 3PY 0.00064 0.00024 0.00051 0.00056 -0.00447 130 3PZ -0.00103 0.00009 0.00071 -0.00059 -0.00249 131 4XX 0.00010 0.00001 0.00012 -0.00638 -0.00612 132 4YY 0.00012 -0.00007 -0.00003 -0.00642 -0.00590 133 4ZZ 0.00006 -0.00003 -0.00006 -0.00634 -0.00608 134 4XY 0.00006 0.00005 -0.00004 0.00009 -0.00004 135 4XZ -0.00007 -0.00001 -0.00017 -0.00020 -0.00020 136 4YZ -0.00006 -0.00005 -0.00001 0.00008 0.00001 137 17 C 1S -0.00001 0.00000 -0.00012 0.70269 -0.70171 138 2S -0.00003 0.00029 -0.00037 0.03463 -0.03559 139 2PX 0.00013 -0.00022 -0.00006 -0.00042 0.00032 140 2PY -0.00002 0.00015 0.00013 0.00028 0.00007 141 2PZ -0.00010 0.00020 0.00003 0.00052 -0.00061 142 3S 0.00089 -0.00189 0.00100 -0.00729 0.01890 143 3PX -0.00080 0.00080 -0.00084 -0.00005 0.00001 144 3PY 0.00021 -0.00065 -0.00051 -0.00055 -0.00447 145 3PZ 0.00071 -0.00075 0.00071 -0.00060 0.00249 146 4XX -0.00005 0.00008 0.00012 -0.00639 0.00610 147 4YY -0.00014 0.00005 -0.00003 -0.00643 0.00589 148 4ZZ -0.00006 0.00003 -0.00006 -0.00635 0.00607 149 4XY 0.00000 -0.00008 0.00004 -0.00009 -0.00004 150 4XZ 0.00004 -0.00006 -0.00017 -0.00020 0.00020 151 4YZ 0.00001 0.00008 0.00001 -0.00008 0.00001 152 18 H 1S 0.00007 0.00015 -0.00017 -0.00001 0.00000 153 2S 0.00006 0.00012 0.00248 0.00023 0.00000 154 19 H 1S 0.00006 0.00010 0.00006 -0.00027 -0.00008 155 2S -0.00003 0.00009 0.00031 0.00163 0.00089 156 20 H 1S 0.00004 0.00011 0.00006 -0.00027 0.00008 157 2S 0.00009 0.00004 0.00031 0.00163 -0.00088 158 21 H 1S 0.00006 0.00012 -0.00010 -0.00021 0.00000 159 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 160 22 O 1S -0.32468 0.93811 -0.00006 -0.00003 0.00013 161 2S -0.00835 0.02436 0.00005 0.00011 0.00031 162 2PX -0.00005 0.00011 0.00010 -0.00010 0.00007 163 2PY 0.00031 -0.00082 0.00000 -0.00004 -0.00003 164 2PZ 0.00010 -0.00030 -0.00005 0.00003 -0.00003 165 3S -0.00455 0.01235 0.00094 -0.00008 -0.00324 166 3PX -0.00016 0.00027 -0.00058 0.00043 -0.00052 167 3PY 0.00004 -0.00039 0.00045 0.00072 0.00023 168 3PZ 0.00015 -0.00016 0.00039 0.00015 0.00001 169 4XX 0.00269 -0.00777 -0.00014 -0.00015 0.00034 170 4YY 0.00268 -0.00784 -0.00049 -0.00001 0.00036 171 4ZZ 0.00273 -0.00773 0.00005 -0.00005 0.00033 172 4XY 0.00001 -0.00003 -0.00025 0.00004 -0.00016 173 4XZ 0.00000 0.00003 0.00017 0.00030 -0.00037 174 4YZ 0.00000 -0.00001 0.00004 -0.00014 0.00014 175 23 O 1S 0.93810 0.32470 -0.00006 -0.00003 -0.00013 176 2S 0.02431 0.00849 0.00005 0.00011 -0.00031 177 2PX 0.00012 0.00003 0.00010 -0.00010 -0.00007 178 2PY 0.00083 0.00026 0.00000 0.00004 -0.00003 179 2PZ -0.00030 -0.00010 -0.00005 0.00003 0.00003 180 3S 0.01252 0.00406 0.00094 -0.00008 0.00324 181 3PX 0.00031 0.00004 -0.00058 0.00043 0.00052 182 3PY 0.00033 0.00021 -0.00045 -0.00072 0.00023 183 3PZ -0.00022 0.00001 0.00039 0.00015 -0.00001 184 4XX -0.00777 -0.00268 -0.00014 -0.00015 -0.00034 185 4YY -0.00782 -0.00274 -0.00049 -0.00001 -0.00036 186 4ZZ -0.00777 -0.00264 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 0.00001 -0.00004 0.00014 0.00014 6 7 8 9 10 O O O O O Eigenvalues -- -10.18579 -10.18561 -10.18500 -10.18499 -10.16918 1 1 C 1S 0.00170 0.00238 -0.01229 0.01402 0.69868 2 2S -0.00016 -0.00012 -0.00037 0.00036 0.03474 3 2PX -0.00008 -0.00004 0.00011 -0.00009 -0.00014 4 2PY 0.00005 -0.00007 0.00011 -0.00010 0.00011 5 2PZ 0.00013 0.00012 0.00004 0.00013 -0.00024 6 3S 0.00108 0.00157 -0.00921 0.00355 -0.00775 7 3PX 0.00017 0.00023 -0.00198 0.00052 0.00012 8 3PY 0.00017 0.00036 0.00028 0.00048 -0.00069 9 3PZ -0.00065 -0.00122 0.00499 -0.00163 0.00107 10 4XX -0.00012 -0.00009 0.00013 -0.00021 -0.00667 11 4YY -0.00005 -0.00011 0.00023 -0.00021 -0.00672 12 4ZZ -0.00008 -0.00007 0.00018 -0.00024 -0.00656 13 4XY -0.00003 -0.00006 0.00004 -0.00002 -0.00002 14 4XZ -0.00004 -0.00002 -0.00002 0.00003 -0.00010 15 4YZ -0.00004 0.00001 -0.00009 0.00017 0.00001 16 2 C 1S 0.00172 -0.00236 0.01362 0.01273 0.70488 17 2S -0.00016 0.00012 0.00040 0.00032 0.03506 18 2PX -0.00008 0.00004 -0.00012 -0.00007 -0.00014 19 2PY -0.00005 -0.00007 0.00012 0.00008 -0.00011 20 2PZ 0.00013 -0.00012 -0.00003 0.00014 -0.00024 21 3S 0.00109 -0.00156 0.00952 0.00262 -0.00790 22 3PX 0.00017 -0.00023 0.00202 0.00032 0.00012 23 3PY -0.00018 0.00036 0.00023 -0.00050 0.00066 24 3PZ -0.00066 0.00122 -0.00513 -0.00113 0.00109 25 4XX -0.00012 0.00009 -0.00015 -0.00020 -0.00673 26 4YY -0.00005 0.00011 -0.00025 -0.00018 -0.00677 27 4ZZ -0.00008 0.00007 -0.00020 -0.00022 -0.00661 28 4XY 0.00003 -0.00005 0.00004 0.00002 0.00002 29 4XZ -0.00004 0.00002 0.00002 0.00003 -0.00010 30 4YZ 0.00004 0.00002 -0.00011 -0.00016 -0.00001 31 3 C 1S 0.10654 -0.13901 0.72199 0.65890 -0.01378 32 2S 0.00519 -0.00700 0.03759 0.03298 -0.00088 33 2PX -0.00010 -0.00003 -0.00015 -0.00003 -0.00002 34 2PY -0.00007 -0.00006 0.00052 0.00010 -0.00007 35 2PZ 0.00007 0.00009 -0.00021 -0.00009 -0.00022 36 3S 0.00061 -0.00020 -0.02353 -0.01171 0.00250 37 3PX 0.00119 -0.00127 -0.00034 -0.00002 -0.00029 38 3PY 0.00040 -0.00037 -0.00692 -0.00084 0.00055 39 3PZ -0.00132 0.00138 -0.00021 0.00033 0.00130 40 4XX -0.00119 0.00141 -0.00619 -0.00608 0.00008 41 4YY -0.00101 0.00131 -0.00601 -0.00584 0.00013 42 4ZZ -0.00115 0.00134 -0.00608 -0.00588 -0.00004 43 4XY -0.00003 0.00001 0.00004 0.00003 0.00000 44 4XZ 0.00006 -0.00009 -0.00001 -0.00013 0.00003 45 4YZ 0.00007 -0.00007 0.00002 0.00008 -0.00003 46 4 C 1S 0.69756 -0.68476 -0.14483 -0.09901 0.00025 47 2S 0.03498 -0.03501 -0.00800 -0.00516 -0.00017 48 2PX -0.00009 0.00014 -0.00013 0.00007 -0.00002 49 2PY -0.00002 -0.00006 0.00008 0.00000 -0.00004 50 2PZ 0.00002 -0.00002 0.00002 -0.00008 -0.00010 51 3S -0.00989 0.01793 0.01313 0.00394 0.00051 52 3PX 0.00049 -0.00111 -0.00257 -0.00094 -0.00003 53 3PY 0.00102 0.00254 0.00155 -0.00065 -0.00004 54 3PZ -0.00032 0.00046 0.00317 0.00084 0.00041 55 4XX -0.00634 0.00594 0.00116 0.00076 -0.00004 56 4YY -0.00664 0.00587 0.00108 0.00081 -0.00005 57 4ZZ -0.00634 0.00597 0.00107 0.00071 -0.00004 58 4XY -0.00006 -0.00001 -0.00015 -0.00012 0.00001 59 4XZ 0.00008 -0.00010 0.00005 0.00007 -0.00006 60 4YZ 0.00004 0.00000 0.00014 0.00010 -0.00001 61 5 C 1S 0.69052 0.69184 0.13439 -0.11286 0.00025 62 2S 0.03462 0.03537 0.00746 -0.00592 -0.00017 63 2PX -0.00008 -0.00014 0.00013 0.00005 -0.00002 64 2PY 0.00002 -0.00006 0.00008 -0.00001 0.00004 65 2PZ 0.00002 0.00002 -0.00003 -0.00008 -0.00010 66 3S -0.00970 -0.01803 -0.01267 0.00522 0.00051 67 3PX 0.00048 0.00111 0.00247 -0.00119 -0.00003 68 3PY -0.00105 0.00253 0.00161 0.00050 0.00004 69 3PZ -0.00031 -0.00046 -0.00307 0.00115 0.00041 70 4XX -0.00628 -0.00601 -0.00108 0.00087 -0.00004 71 4YY -0.00658 -0.00594 -0.00099 0.00092 -0.00005 72 4ZZ -0.00628 -0.00603 -0.00100 0.00081 -0.00004 73 4XY 0.00006 -0.00001 -0.00014 0.00013 -0.00001 74 4XZ 0.00008 0.00010 -0.00004 0.00007 -0.00006 75 4YZ -0.00004 0.00000 0.00013 -0.00012 0.00001 76 6 C 1S 0.10522 0.14004 -0.65297 0.72736 -0.01366 77 2S 0.00513 0.00705 -0.03413 0.03655 -0.00087 78 2PX -0.00010 0.00002 0.00014 -0.00005 -0.00002 79 2PY 0.00007 -0.00006 0.00051 -0.00015 0.00007 80 2PZ 0.00007 -0.00009 0.00020 -0.00011 -0.00022 81 3S 0.00061 0.00021 0.02225 -0.01398 0.00247 82 3PX 0.00118 0.00128 0.00033 -0.00005 -0.00029 83 3PY -0.00039 -0.00037 -0.00680 0.00153 -0.00054 84 3PZ -0.00130 -0.00140 0.00024 0.00030 0.00129 85 4XX -0.00117 -0.00142 0.00556 -0.00666 0.00008 86 4YY -0.00099 -0.00132 0.00540 -0.00641 0.00013 87 4ZZ -0.00114 -0.00135 0.00547 -0.00645 -0.00004 88 4XY 0.00003 0.00001 0.00003 -0.00003 0.00000 89 4XZ 0.00006 0.00009 0.00000 -0.00013 0.00003 90 4YZ -0.00007 -0.00007 0.00001 -0.00008 0.00003 91 7 H 1S -0.00001 -0.00001 -0.00006 -0.00008 -0.00030 92 2S 0.00027 0.00029 -0.00096 0.00028 0.00136 93 8 H 1S -0.00001 0.00001 0.00005 -0.00008 -0.00030 94 2S 0.00027 -0.00028 0.00098 0.00019 0.00137 95 9 H 1S -0.00011 0.00008 -0.00017 -0.00008 -0.00003 96 2S 0.00042 -0.00024 0.00034 0.00164 0.00004 97 10 H 1S -0.00012 -0.00015 -0.00042 -0.00009 -0.00005 98 2S 0.00182 -0.00184 -0.00031 -0.00015 -0.00015 99 11 H 1S -0.00012 0.00015 0.00041 -0.00013 -0.00005 100 2S 0.00180 0.00186 0.00029 -0.00018 -0.00015 101 12 H 1S -0.00011 -0.00008 0.00016 -0.00010 -0.00003 102 2S 0.00042 0.00025 -0.00018 0.00167 0.00004 103 13 H 1S -0.00009 0.00026 0.00025 -0.00008 0.00001 104 2S 0.00192 0.00211 0.00015 -0.00032 0.00023 105 14 H 1S -0.00009 -0.00026 -0.00026 -0.00005 0.00001 106 2S 0.00194 -0.00209 -0.00018 -0.00030 0.00023 107 15 C 1S -0.00001 0.00000 0.00000 0.00000 0.00001 108 2S -0.00007 0.00000 0.00000 0.00007 0.00000 109 2PX -0.00001 0.00000 0.00000 0.00009 -0.00003 110 2PY 0.00000 -0.00002 -0.00007 0.00000 0.00000 111 2PZ 0.00004 0.00000 0.00000 0.00004 -0.00011 112 3S 0.00025 0.00000 -0.00001 -0.00014 0.00050 113 3PX 0.00007 0.00000 -0.00001 -0.00014 0.00051 114 3PY 0.00000 0.00010 0.00034 -0.00002 0.00000 115 3PZ -0.00023 0.00000 -0.00002 -0.00047 0.00033 116 4XX -0.00001 0.00000 0.00000 0.00006 -0.00002 117 4YY 0.00000 0.00000 0.00000 0.00001 0.00007 118 4ZZ -0.00003 0.00000 0.00000 0.00005 -0.00002 119 4XY 0.00000 0.00002 -0.00001 0.00000 0.00000 120 4XZ -0.00001 0.00000 0.00000 0.00001 -0.00004 121 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 122 16 C 1S 0.00001 0.00002 -0.00021 -0.00010 0.00001 123 2S -0.00010 0.00020 -0.00135 -0.00049 -0.00027 124 2PX -0.00011 0.00009 -0.00016 -0.00008 -0.00007 125 2PY 0.00004 -0.00006 0.00008 -0.00005 -0.00017 126 2PZ 0.00003 -0.00005 -0.00009 -0.00002 -0.00020 127 3S 0.00045 -0.00069 0.00986 0.00197 0.00078 128 3PX 0.00069 -0.00175 0.00020 0.00035 -0.00034 129 3PY -0.00016 0.00022 0.00197 -0.00071 0.00044 130 3PZ -0.00043 0.00128 0.00401 0.00062 0.00098 131 4XX -0.00009 0.00011 -0.00002 0.00000 -0.00015 132 4YY -0.00007 0.00013 -0.00026 -0.00013 -0.00014 133 4ZZ -0.00012 0.00011 -0.00021 -0.00010 -0.00016 134 4XY -0.00004 -0.00003 0.00004 -0.00006 0.00003 135 4XZ 0.00006 -0.00007 0.00000 0.00006 -0.00006 136 4YZ 0.00005 -0.00004 0.00001 -0.00008 -0.00006 137 17 C 1S 0.00001 -0.00002 0.00019 -0.00012 0.00001 138 2S -0.00010 -0.00020 0.00129 -0.00062 -0.00027 139 2PX -0.00011 -0.00009 0.00015 -0.00009 -0.00007 140 2PY -0.00003 -0.00006 0.00008 0.00005 0.00017 141 2PZ 0.00003 0.00005 0.00009 -0.00003 -0.00020 142 3S 0.00045 0.00069 -0.00962 0.00294 0.00074 143 3PX 0.00067 0.00175 -0.00016 0.00037 -0.00032 144 3PY 0.00016 0.00022 0.00203 0.00051 -0.00042 145 3PZ -0.00042 -0.00128 -0.00393 0.00101 0.00096 146 4XX -0.00009 -0.00011 0.00002 0.00000 -0.00015 147 4YY -0.00007 -0.00013 0.00025 -0.00016 -0.00014 148 4ZZ -0.00012 -0.00011 0.00020 -0.00012 -0.00015 149 4XY 0.00004 -0.00003 0.00004 0.00006 -0.00003 150 4XZ 0.00006 0.00007 0.00000 0.00006 -0.00005 151 4YZ -0.00005 -0.00004 0.00002 0.00008 0.00006 152 18 H 1S 0.00001 0.00000 0.00000 0.00004 -0.00008 153 2S 0.00011 0.00000 0.00001 0.00027 -0.00018 154 19 H 1S -0.00006 0.00024 -0.00015 -0.00012 0.00008 155 2S -0.00057 0.00084 0.00057 -0.00025 0.00050 156 20 H 1S -0.00006 -0.00024 0.00013 -0.00013 0.00007 157 2S -0.00056 -0.00085 -0.00059 -0.00019 0.00049 158 21 H 1S -0.00003 0.00000 0.00000 -0.00006 0.00002 159 2S -0.00007 0.00000 -0.00001 -0.00017 0.00030 160 22 O 1S -0.00003 -0.00005 -0.00011 0.00006 0.00004 161 2S -0.00013 -0.00022 -0.00054 0.00029 0.00025 162 2PX -0.00001 -0.00001 -0.00006 0.00002 -0.00003 163 2PY 0.00000 0.00000 0.00001 -0.00002 -0.00003 164 2PZ 0.00000 0.00001 0.00001 -0.00004 -0.00003 165 3S 0.00062 0.00137 0.00355 -0.00167 -0.00143 166 3PX 0.00021 0.00035 0.00146 -0.00054 -0.00017 167 3PY -0.00010 -0.00014 -0.00051 0.00020 0.00052 168 3PZ -0.00012 -0.00028 -0.00045 0.00034 0.00010 169 4XX -0.00005 -0.00010 -0.00011 0.00012 0.00010 170 4YY -0.00008 -0.00015 -0.00031 0.00015 0.00000 171 4ZZ -0.00007 -0.00012 -0.00033 0.00022 0.00014 172 4XY -0.00004 -0.00004 -0.00008 0.00002 0.00003 173 4XZ -0.00003 -0.00003 -0.00004 0.00003 0.00003 174 4YZ 0.00002 0.00003 0.00002 0.00001 0.00000 175 23 O 1S -0.00003 0.00005 0.00011 0.00005 0.00004 176 2S -0.00013 0.00022 0.00056 0.00024 0.00025 177 2PX -0.00001 0.00001 0.00006 0.00002 -0.00003 178 2PY 0.00000 0.00000 0.00002 0.00002 0.00003 179 2PZ 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 180 3S 0.00064 -0.00136 -0.00370 -0.00130 -0.00145 181 3PX 0.00021 -0.00035 -0.00151 -0.00040 -0.00018 182 3PY 0.00011 -0.00014 -0.00053 -0.00015 -0.00052 183 3PZ -0.00013 0.00028 0.00049 0.00030 0.00010 184 4XX -0.00005 0.00010 0.00012 0.00011 0.00009 185 4YY -0.00008 0.00015 0.00032 0.00012 0.00000 186 4ZZ -0.00007 0.00012 0.00035 0.00018 0.00014 187 4XY 0.00004 -0.00004 -0.00008 -0.00001 -0.00003 188 4XZ -0.00003 0.00003 0.00005 0.00002 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 -1.10212 -1.00641 -0.83058 -0.76110 1 1 C 1S 0.70517 -0.00162 0.00106 -0.09183 0.02764 2 2S 0.03578 0.00206 -0.00129 0.17564 -0.05300 3 2PX -0.00008 -0.00094 0.00080 0.01146 -0.00582 4 2PY -0.00029 -0.00019 -0.00087 -0.02827 0.01095 5 2PZ -0.00031 -0.00123 0.00064 -0.05056 0.00536 6 3S -0.01697 0.00147 0.00885 0.10902 -0.03559 7 3PX -0.00026 -0.00114 0.00281 -0.00083 -0.00033 8 3PY 0.00338 -0.00004 0.00000 -0.00133 0.00319 9 3PZ 0.00282 0.00032 -0.00616 -0.00076 0.00016 10 4XX -0.00648 0.00009 -0.00023 -0.00844 0.00268 11 4YY -0.00610 -0.00009 0.00037 0.00290 -0.00093 12 4ZZ -0.00634 -0.00015 0.00023 0.00103 0.00080 13 4XY -0.00004 0.00003 -0.00002 -0.00046 0.00030 14 4XZ -0.00013 0.00023 -0.00022 -0.00449 0.00189 15 4YZ -0.00013 -0.00005 0.00009 -0.00012 -0.00017 16 2 C 1S -0.69898 -0.00162 -0.00106 -0.09183 0.02765 17 2S -0.03547 0.00206 0.00129 0.17564 -0.05300 18 2PX 0.00008 -0.00094 -0.00080 0.01145 -0.00581 19 2PY -0.00029 0.00019 -0.00087 0.02828 -0.01094 20 2PZ 0.00030 -0.00123 -0.00064 -0.05056 0.00537 21 3S 0.01690 0.00147 -0.00885 0.10903 -0.03559 22 3PX 0.00026 -0.00114 -0.00281 -0.00083 -0.00033 23 3PY 0.00339 0.00003 0.00000 0.00133 -0.00318 24 3PZ -0.00281 0.00032 0.00616 -0.00076 0.00016 25 4XX 0.00642 0.00009 0.00023 -0.00844 0.00268 26 4YY 0.00604 -0.00009 -0.00037 0.00290 -0.00093 27 4ZZ 0.00628 -0.00015 -0.00023 0.00103 0.00080 28 4XY -0.00004 -0.00003 -0.00002 0.00046 -0.00030 29 4XZ 0.00013 0.00023 0.00022 -0.00449 0.00189 30 4YZ -0.00013 0.00005 0.00009 0.00012 0.00017 31 3 C 1S 0.01332 -0.00220 -0.00284 -0.09083 0.01507 32 2S 0.00064 0.00217 0.00019 0.16945 -0.02979 33 2PX 0.00005 -0.00174 -0.00174 0.01463 -0.01409 34 2PY 0.00005 0.00066 -0.00046 0.04658 -0.00964 35 2PZ 0.00010 -0.00015 -0.00041 0.01668 -0.01498 36 3S -0.00372 0.00810 0.02416 0.13002 -0.01716 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 -0.00733 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 -0.00018 -0.00040 -0.00005 -0.08489 0.01847 47 2S 0.00018 0.00221 0.00292 0.15996 -0.03377 48 2PX -0.00002 -0.00109 -0.00093 -0.02348 -0.00351 49 2PY -0.00003 0.00046 -0.00039 0.01948 -0.00479 50 2PZ 0.00008 0.00003 -0.00028 0.02743 -0.00889 51 3S -0.00038 -0.00405 -0.01573 0.11480 -0.03571 52 3PX -0.00003 0.00390 0.00929 -0.00065 0.00035 53 3PY -0.00019 -0.00020 -0.00659 0.00433 0.00036 54 3PZ -0.00036 -0.00046 -0.00061 0.00303 -0.00252 55 4XX 0.00003 0.00020 0.00022 -0.00109 0.00101 56 4YY 0.00004 0.00035 0.00009 0.00166 -0.00025 57 4ZZ 0.00003 0.00026 0.00026 -0.00009 0.00003 58 4XY 0.00000 -0.00015 0.00021 0.00007 -0.00015 59 4XZ 0.00004 0.00011 0.00020 -0.00254 0.00072 60 4YZ -0.00005 -0.00008 -0.00013 -0.00008 -0.00002 61 5 C 1S 0.00018 -0.00040 0.00005 -0.08489 0.01847 62 2S -0.00018 0.00221 -0.00292 0.15996 -0.03377 63 2PX 0.00002 -0.00109 0.00093 -0.02348 -0.00351 64 2PY -0.00003 -0.00046 -0.00039 -0.01949 0.00479 65 2PZ -0.00008 0.00003 0.00028 0.02743 -0.00888 66 3S 0.00038 -0.00405 0.01573 0.11480 -0.03571 67 3PX 0.00003 0.00390 -0.00930 -0.00065 0.00035 68 3PY -0.00019 0.00020 -0.00659 -0.00433 -0.00036 69 3PZ 0.00036 -0.00046 0.00061 0.00303 -0.00253 70 4XX -0.00003 0.00020 -0.00022 -0.00109 0.00101 71 4YY -0.00004 0.00035 -0.00009 0.00166 -0.00025 72 4ZZ -0.00003 0.00026 -0.00026 -0.00009 0.00003 73 4XY 0.00000 0.00015 0.00021 -0.00007 0.00015 74 4XZ -0.00004 0.00011 -0.00020 -0.00254 0.00072 75 4YZ -0.00005 0.00008 -0.00013 0.00008 0.00002 76 6 C 1S -0.01344 -0.00220 0.00284 -0.09083 0.01507 77 2S -0.00064 0.00217 -0.00019 0.16945 -0.02977 78 2PX -0.00005 -0.00174 0.00174 0.01464 -0.01409 79 2PY 0.00005 -0.00066 -0.00046 -0.04658 0.00964 80 2PZ -0.00010 -0.00015 0.00041 0.01668 -0.01498 81 3S 0.00374 0.00810 -0.02416 0.13003 -0.01715 82 3PX -0.00002 -0.00079 0.00466 0.00259 -0.00143 83 3PY -0.00115 -0.00311 0.01141 -0.01294 -0.00027 84 3PZ 0.00114 -0.00202 -0.00117 -0.00367 -0.00733 85 4XX 0.00013 0.00013 0.00000 -0.00594 0.00188 86 4YY 0.00002 -0.00037 0.00083 0.00085 -0.00037 87 4ZZ -0.00013 -0.00034 0.00064 -0.00009 -0.00054 88 4XY -0.00005 0.00009 -0.00020 -0.00234 0.00106 89 4XZ 0.00006 -0.00003 0.00010 -0.00570 0.00205 90 4YZ 0.00007 0.00001 0.00014 -0.00228 0.00148 91 7 H 1S -0.00023 0.00030 -0.00023 0.03509 -0.01342 92 2S 0.00082 0.00016 0.00072 0.00135 -0.00330 93 8 H 1S 0.00023 0.00030 0.00023 0.03509 -0.01342 94 2S -0.00081 0.00016 -0.00072 0.00135 -0.00329 95 9 H 1S 0.00000 0.00048 0.00093 0.03694 -0.00501 96 2S -0.00002 0.00152 0.00347 0.00571 -0.00021 97 10 H 1S 0.00006 0.00003 -0.00006 0.04104 -0.01214 98 2S 0.00009 -0.00141 -0.00301 0.00393 -0.00229 99 11 H 1S -0.00006 0.00003 0.00006 0.04104 -0.01214 100 2S -0.00009 -0.00141 0.00301 0.00393 -0.00229 101 12 H 1S 0.00000 0.00048 -0.00093 0.03694 -0.00501 102 2S 0.00002 0.00152 -0.00347 0.00571 -0.00021 103 13 H 1S 0.00000 0.00076 -0.00135 0.03970 -0.00618 104 2S 0.00024 0.00037 -0.00023 0.00578 0.00201 105 14 H 1S 0.00000 0.00076 0.00135 0.03970 -0.00617 106 2S -0.00023 0.00037 0.00023 0.00578 0.00201 107 15 C 1S 0.00000 -0.08379 0.00000 0.01970 0.11339 108 2S 0.00000 0.16132 0.00000 -0.04075 -0.23761 109 2PX 0.00000 0.07991 0.00000 -0.00552 0.00194 110 2PY 0.00001 0.00000 -0.12925 0.00000 -0.00001 111 2PZ 0.00000 -0.03328 0.00000 0.00181 -0.01810 112 3S 0.00000 0.02817 0.00000 -0.02453 -0.16897 113 3PX 0.00000 -0.01394 0.00000 0.00166 0.01305 114 3PY -0.00014 0.00000 -0.00704 0.00000 0.00000 115 3PZ 0.00000 0.00247 0.00000 0.00090 -0.00529 116 4XX 0.00000 0.00385 0.00000 0.00089 0.00639 117 4YY 0.00000 0.00729 0.00000 -0.00134 -0.00340 118 4ZZ 0.00000 -0.00723 0.00000 0.00095 0.00332 119 4XY -0.00001 0.00000 -0.02358 0.00000 0.00000 120 4XZ 0.00000 -0.00742 0.00000 0.00020 -0.00307 121 4YZ -0.00003 0.00000 0.00927 0.00000 0.00000 122 16 C 1S 0.00004 -0.05689 -0.04430 -0.02681 -0.12477 123 2S 0.00045 0.10584 0.08759 0.05410 0.25048 124 2PX 0.00004 -0.06058 -0.06092 0.01602 -0.01405 125 2PY -0.00002 0.00989 -0.04420 0.01434 0.07149 126 2PZ 0.00021 0.04381 0.04510 0.00181 -0.00957 127 3S -0.00396 0.03633 -0.01198 0.03269 0.17748 128 3PX 0.00118 0.00348 0.02172 0.00392 0.00558 129 3PY -0.00190 -0.00075 -0.01849 0.00248 0.00957 130 3PZ -0.00245 -0.00645 -0.03019 -0.00113 -0.00914 131 4XX 0.00010 0.00423 0.00654 -0.00158 -0.01043 132 4YY 0.00008 -0.00144 -0.00863 0.00141 0.00622 133 4ZZ 0.00014 -0.00125 0.00163 -0.00085 -0.00708 134 4XY -0.00005 0.00187 0.00593 -0.00004 -0.00010 135 4XZ 0.00010 -0.01133 -0.01154 0.00049 -0.00502 136 4YZ -0.00003 -0.00107 -0.00373 0.00095 0.00227 137 17 C 1S -0.00004 -0.05690 0.04430 -0.02681 -0.12477 138 2S -0.00045 0.10584 -0.08759 0.05410 0.25049 139 2PX -0.00004 -0.06058 0.06092 0.01602 -0.01406 140 2PY -0.00002 -0.00989 -0.04420 -0.01434 -0.07148 141 2PZ -0.00021 0.04381 -0.04509 0.00181 -0.00957 142 3S 0.00396 0.03633 0.01198 0.03269 0.17749 143 3PX -0.00118 0.00348 -0.02172 0.00391 0.00558 144 3PY -0.00190 0.00075 -0.01849 -0.00248 -0.00957 145 3PZ 0.00246 -0.00645 0.03019 -0.00113 -0.00913 146 4XX -0.00010 0.00423 -0.00654 -0.00158 -0.01043 147 4YY -0.00008 -0.00144 0.00863 0.00141 0.00622 148 4ZZ -0.00014 -0.00125 -0.00163 -0.00085 -0.00708 149 4XY -0.00005 -0.00187 0.00593 0.00004 0.00010 150 4XZ -0.00010 -0.01133 0.01154 0.00049 -0.00503 151 4YZ -0.00003 0.00107 -0.00373 -0.00095 -0.00227 152 18 H 1S 0.00000 0.02480 0.00000 -0.01054 -0.07838 153 2S 0.00000 0.00199 0.00000 -0.00171 -0.01785 154 19 H 1S -0.00014 0.01240 0.01389 0.01617 0.06953 155 2S -0.00107 -0.00543 -0.01045 0.00404 0.01113 156 20 H 1S 0.00014 0.01240 -0.01389 0.01617 0.06954 157 2S 0.00108 -0.00543 0.01045 0.00405 0.01114 158 21 H 1S 0.00000 0.02520 0.00000 -0.00996 -0.06749 159 2S 0.00000 -0.00135 0.00000 -0.00091 -0.01200 160 22 O 1S 0.00001 -0.13070 0.15224 0.00875 0.01667 161 2S 0.00011 0.28293 -0.33388 -0.02046 -0.03954 162 2PX -0.00005 0.01173 -0.01915 0.02294 0.13342 163 2PY 0.00003 -0.08698 0.06064 0.00894 0.03455 164 2PZ -0.00005 -0.02447 0.03107 -0.00870 -0.08494 165 3S -0.00136 0.28636 -0.35990 -0.02063 -0.04327 166 3PX -0.00044 0.00340 -0.01863 0.01058 0.06054 167 3PY 0.00022 -0.05251 0.03653 0.00389 0.01469 168 3PZ 0.00039 -0.01121 0.02088 -0.00436 -0.03986 169 4XX -0.00007 -0.00064 -0.00054 0.00086 0.00155 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 0.00029 -0.00232 -0.01288 173 4XZ 0.00001 -0.00670 0.00750 -0.00055 -0.00490 174 4YZ -0.00004 0.00203 -0.00255 0.00086 0.00751 175 23 O 1S -0.00001 -0.13069 -0.15225 0.00875 0.01667 176 2S -0.00011 0.28291 0.33390 -0.02045 -0.03953 177 2PX 0.00005 0.01173 0.01915 0.02294 0.13340 178 2PY 0.00003 0.08698 0.06064 -0.00894 -0.03455 179 2PZ 0.00005 -0.02448 -0.03108 -0.00870 -0.08493 180 3S 0.00134 0.28635 0.35992 -0.02062 -0.04326 181 3PX 0.00044 0.00340 0.01863 0.01059 0.06054 182 3PY 0.00022 0.05251 0.03653 -0.00389 -0.01469 183 3PZ -0.00039 -0.01121 -0.02088 -0.00436 -0.03986 184 4XX 0.00007 -0.00064 0.00054 0.00086 0.00155 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 0.00029 0.00232 0.01288 188 4XZ -0.00001 -0.00670 -0.00750 -0.00055 -0.00490 189 4YZ -0.00004 -0.00203 -0.00255 -0.00086 -0.00751 16 17 18 19 20 O O O O O Eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 1 1 C 1S 0.10624 0.06309 0.00399 -0.04849 0.06552 2 2S -0.20696 -0.12601 -0.00651 0.09854 -0.13414 3 2PX 0.01157 -0.01280 -0.00191 0.00079 0.01191 4 2PY 0.05073 -0.07624 0.00060 0.06215 -0.08464 5 2PZ 0.00458 0.05687 -0.00505 -0.01325 0.01740 6 3S -0.14963 -0.07283 -0.00992 0.07483 -0.09824 7 3PX 0.00587 0.00393 -0.00028 -0.00551 0.00891 8 3PY 0.00539 -0.02419 0.00029 0.01619 -0.03213 9 3PZ -0.00675 -0.00813 0.00103 0.01110 -0.01447 10 4XX 0.00960 0.00421 0.00026 -0.00310 0.00407 11 4YY -0.00497 0.00622 0.00001 -0.00452 0.00599 12 4ZZ 0.00307 -0.00540 0.00065 0.00167 -0.00266 13 4XY 0.00112 -0.00055 0.00029 -0.00066 0.00208 14 4XZ 0.00307 0.00449 0.00056 -0.00307 0.00270 15 4YZ -0.00148 0.00491 0.00012 -0.00014 0.00035 16 2 C 1S 0.10623 -0.06311 0.00400 0.04848 -0.06552 17 2S -0.20694 0.12605 -0.00653 -0.09852 0.13414 18 2PX 0.01159 0.01281 -0.00191 -0.00081 -0.01189 19 2PY -0.05074 -0.07622 -0.00059 0.06217 -0.08464 20 2PZ 0.00457 -0.05688 -0.00505 0.01327 -0.01740 21 3S -0.14961 0.07286 -0.00993 -0.07481 0.09824 22 3PX 0.00587 -0.00393 -0.00028 0.00551 -0.00890 23 3PY -0.00539 -0.02419 -0.00029 0.01620 -0.03213 24 3PZ -0.00675 0.00813 0.00103 -0.01109 0.01447 25 4XX 0.00960 -0.00422 0.00026 0.00310 -0.00407 26 4YY -0.00497 -0.00622 0.00001 0.00452 -0.00598 27 4ZZ 0.00307 0.00540 0.00065 -0.00167 0.00266 28 4XY -0.00112 -0.00055 -0.00029 -0.00066 0.00208 29 4XZ 0.00307 -0.00449 0.00056 0.00307 -0.00270 30 4YZ 0.00148 0.00491 -0.00012 -0.00014 0.00035 31 3 C 1S 0.01110 -0.12384 -0.00142 0.02142 -0.01663 32 2S -0.02086 0.24001 0.00194 -0.04447 0.03364 33 2PX 0.05209 0.01855 -0.00996 0.01760 -0.08368 34 2PY -0.01249 0.00644 0.00241 -0.00629 0.00168 35 2PZ -0.09373 0.01782 -0.00586 -0.08397 0.12406 36 3S -0.02237 0.20502 0.00934 -0.04146 0.03925 37 3PX 0.00829 0.00453 -0.00047 0.00303 -0.02182 38 3PY -0.00893 0.00114 0.00471 0.00029 0.00144 39 3PZ -0.01618 -0.00331 -0.00342 -0.02821 0.02687 40 4XX 0.00488 -0.00730 -0.00114 0.00468 -0.00496 41 4YY -0.00068 -0.00066 0.00007 -0.00062 0.00076 42 4ZZ -0.00140 -0.00084 -0.00008 -0.00135 0.00140 43 4XY 0.00412 0.00285 -0.00111 0.00090 -0.00273 44 4XZ -0.00257 -0.00642 0.00095 0.00056 0.00399 45 4YZ -0.00795 0.00210 -0.00051 -0.00335 0.00517 46 4 C 1S -0.11055 -0.06888 0.01225 -0.03327 0.09306 47 2S 0.21314 0.13376 -0.02382 0.06866 -0.18818 48 2PX 0.01340 -0.02894 -0.01597 0.00115 -0.01618 49 2PY 0.03717 -0.06703 -0.00486 -0.03400 0.09442 50 2PZ -0.01862 0.03267 -0.00232 -0.01852 0.01666 51 3S 0.18639 0.10956 -0.02840 0.05861 -0.18507 52 3PX 0.00303 -0.00106 -0.00733 0.00235 -0.00800 53 3PY 0.00610 -0.01619 0.00043 -0.01291 0.03922 54 3PZ -0.00680 0.00447 -0.00204 -0.00840 0.01286 55 4XX -0.00239 0.00240 0.00072 0.00102 -0.00229 56 4YY 0.00371 -0.00769 -0.00059 -0.00374 0.01033 57 4ZZ -0.00301 0.00347 0.00014 0.00022 -0.00214 58 4XY -0.00093 0.00241 0.00011 -0.00031 0.00186 59 4XZ 0.00305 -0.00336 -0.00019 0.00215 -0.00333 60 4YZ 0.00125 -0.00256 -0.00009 0.00180 -0.00215 61 5 C 1S -0.11054 0.06890 0.01226 0.03327 -0.09307 62 2S 0.21310 -0.13381 -0.02383 -0.06865 0.18819 63 2PX 0.01341 0.02895 -0.01597 -0.00115 0.01620 64 2PY -0.03719 -0.06701 0.00485 -0.03400 0.09441 65 2PZ -0.01863 -0.03268 -0.00231 0.01850 -0.01663 66 3S 0.18636 -0.10960 -0.02841 -0.05859 0.18508 67 3PX 0.00303 0.00106 -0.00732 -0.00236 0.00800 68 3PY -0.00610 -0.01618 -0.00043 -0.01291 0.03922 69 3PZ -0.00681 -0.00447 -0.00204 0.00840 -0.01284 70 4XX -0.00239 -0.00240 0.00072 -0.00102 0.00229 71 4YY 0.00372 0.00769 -0.00059 0.00374 -0.01033 72 4ZZ -0.00301 -0.00347 0.00014 -0.00023 0.00214 73 4XY 0.00093 0.00241 -0.00011 -0.00031 0.00186 74 4XZ 0.00305 0.00336 -0.00019 -0.00215 0.00334 75 4YZ -0.00125 -0.00256 0.00009 0.00180 -0.00215 76 6 C 1S 0.01112 0.12383 -0.00143 -0.02140 0.01664 77 2S -0.02090 -0.24000 0.00196 0.04444 -0.03366 78 2PX 0.05209 -0.01856 -0.00996 -0.01760 0.08370 79 2PY 0.01251 0.00644 -0.00241 -0.00631 0.00169 80 2PZ -0.09372 -0.01781 -0.00585 0.08397 -0.12404 81 3S -0.02240 -0.20502 0.00936 0.04143 -0.03927 82 3PX 0.00829 -0.00453 -0.00047 -0.00303 0.02182 83 3PY 0.00893 0.00113 -0.00471 0.00028 0.00144 84 3PZ -0.01618 0.00331 -0.00342 0.02821 -0.02686 85 4XX 0.00488 0.00729 -0.00114 -0.00468 0.00497 86 4YY -0.00068 0.00066 0.00007 0.00062 -0.00077 87 4ZZ -0.00140 0.00084 -0.00008 0.00135 -0.00140 88 4XY -0.00412 0.00285 0.00111 0.00090 -0.00273 89 4XZ -0.00257 0.00642 0.00095 -0.00056 -0.00399 90 4YZ 0.00795 0.00210 0.00051 -0.00335 0.00517 91 7 H 1S -0.06029 -0.03697 -0.00390 0.04632 -0.06521 92 2S -0.01165 -0.00208 -0.00250 0.01544 -0.01999 93 8 H 1S -0.06029 0.03699 -0.00391 -0.04631 0.06521 94 2S -0.01165 0.00209 -0.00250 -0.01544 0.01999 95 9 H 1S -0.00367 0.07762 0.00070 -0.01221 0.01479 96 2S -0.00327 0.01835 -0.00130 -0.00154 0.00672 97 10 H 1S 0.06862 0.04509 -0.01415 0.02881 -0.08872 98 2S 0.01635 0.00859 -0.00340 0.01105 -0.03293 99 11 H 1S 0.06861 -0.04511 -0.01416 -0.02881 0.08873 100 2S 0.01635 -0.00859 -0.00340 -0.01105 0.03293 101 12 H 1S -0.00369 -0.07761 0.00070 0.01219 -0.01480 102 2S -0.00328 -0.01834 -0.00130 0.00153 -0.00673 103 13 H 1S 0.07127 -0.04461 -0.00442 -0.04054 0.09034 104 2S 0.01671 -0.01068 0.00243 -0.01911 0.03186 105 14 H 1S 0.07128 0.04459 -0.00441 0.04055 -0.09033 106 2S 0.01671 0.01068 0.00244 0.01912 -0.03186 107 15 C 1S -0.00899 0.00000 -0.12550 0.00001 0.00000 108 2S 0.01866 0.00000 0.26473 -0.00001 0.00000 109 2PX -0.00190 0.00000 -0.08973 0.00001 0.00000 110 2PY 0.00000 0.02033 0.00001 0.19102 0.10791 111 2PZ -0.00114 0.00000 0.02930 -0.00001 -0.00001 112 3S 0.01546 0.00000 0.24903 -0.00001 0.00000 113 3PX -0.00179 0.00000 -0.03687 0.00000 0.00000 114 3PY 0.00000 0.00352 0.00000 0.05004 0.02919 115 3PZ -0.00125 0.00000 0.00544 0.00000 0.00000 116 4XX -0.00069 0.00000 -0.00319 0.00000 0.00000 117 4YY 0.00018 0.00000 -0.01318 0.00000 0.00000 118 4ZZ -0.00018 0.00000 0.00619 0.00000 0.00000 119 4XY 0.00000 0.00231 0.00000 0.01684 0.00935 120 4XZ -0.00006 0.00000 0.00308 0.00000 0.00000 121 4YZ 0.00000 -0.00097 0.00000 -0.00346 -0.00232 122 16 C 1S 0.00173 -0.01292 -0.06743 -0.08887 -0.04450 123 2S -0.00362 0.02432 0.13625 0.18365 0.09026 124 2PX 0.00412 0.01292 0.08223 -0.01905 -0.01223 125 2PY -0.00113 -0.01631 0.14872 -0.12287 -0.06106 126 2PZ -0.00958 0.00039 -0.09435 -0.01956 0.00106 127 3S -0.00388 0.03257 0.12087 0.17246 0.10088 128 3PX 0.00273 0.00415 0.02111 0.01074 -0.00592 129 3PY 0.00055 0.00231 0.02742 -0.02809 -0.01115 130 3PZ -0.00227 0.00542 -0.02663 -0.01791 0.00352 131 4XX 0.00085 -0.00050 -0.01165 -0.00359 -0.00221 132 4YY -0.00005 -0.00106 0.00676 -0.00673 -0.00336 133 4ZZ -0.00072 -0.00001 -0.00619 0.00038 0.00093 134 4XY -0.00031 -0.00114 -0.00834 0.00292 0.00201 135 4XZ -0.00024 0.00031 0.00654 -0.00769 -0.00378 136 4YZ 0.00009 0.00037 0.00738 0.00401 0.00078 137 17 C 1S 0.00173 0.01291 -0.06743 0.08887 0.04449 138 2S -0.00362 -0.02431 0.13624 -0.18366 -0.09024 139 2PX 0.00412 -0.01292 0.08223 0.01904 0.01222 140 2PY 0.00112 -0.01632 -0.14874 -0.12286 -0.06108 141 2PZ -0.00958 -0.00039 -0.09435 0.01957 -0.00107 142 3S -0.00389 -0.03256 0.12086 -0.17247 -0.10086 143 3PX 0.00272 -0.00414 0.02111 -0.01074 0.00591 144 3PY -0.00055 0.00231 -0.02742 -0.02809 -0.01116 145 3PZ -0.00227 -0.00542 -0.02662 0.01791 -0.00352 146 4XX 0.00085 0.00050 -0.01165 0.00359 0.00221 147 4YY -0.00005 0.00106 0.00676 0.00673 0.00336 148 4ZZ -0.00072 0.00001 -0.00618 -0.00038 -0.00093 149 4XY 0.00031 -0.00114 0.00834 0.00292 0.00202 150 4XZ -0.00024 -0.00031 0.00654 0.00769 0.00378 151 4YZ -0.00009 0.00037 -0.00738 0.00401 0.00078 152 18 H 1S 0.00562 0.00000 0.11789 -0.00001 0.00000 153 2S 0.00069 0.00000 0.03918 0.00000 0.00000 154 19 H 1S 0.00350 0.01587 0.05608 0.11167 0.04899 155 2S 0.00438 0.00904 0.01647 0.04739 0.01823 156 20 H 1S 0.00349 -0.01587 0.05607 -0.11167 -0.04899 157 2S 0.00438 -0.00904 0.01647 -0.04739 -0.01823 158 21 H 1S 0.00636 0.00000 0.11737 -0.00001 0.00000 159 2S 0.00074 0.00000 0.03372 0.00000 0.00000 160 22 O 1S -0.00040 -0.00740 0.06977 -0.02372 -0.01375 161 2S 0.00086 0.01624 -0.16285 0.05604 0.03043 162 2PX -0.01219 -0.01777 -0.10122 -0.18317 -0.10626 163 2PY -0.00340 -0.00707 -0.08531 -0.05087 -0.02929 164 2PZ 0.00147 0.00514 0.04049 0.12336 0.06128 165 3S 0.00176 0.02376 -0.21440 0.06881 0.04987 166 3PX -0.00513 -0.00621 -0.04073 -0.08577 -0.04681 167 3PY -0.00171 -0.00426 -0.04646 -0.02030 -0.01400 168 3PZ -0.00045 0.00186 0.01496 0.06019 0.02600 169 4XX -0.00036 -0.00108 0.00066 -0.00274 -0.00226 170 4YY 0.00037 0.00002 0.00964 0.00355 0.00124 171 4ZZ -0.00016 -0.00089 -0.00013 -0.00464 -0.00290 172 4XY 0.00100 0.00056 0.00459 0.00760 0.00412 173 4XZ -0.00018 0.00028 -0.00005 0.00575 0.00241 174 4YZ -0.00006 -0.00012 0.00057 -0.00443 -0.00204 175 23 O 1S -0.00040 0.00740 0.06977 0.02371 0.01376 176 2S 0.00086 -0.01624 -0.16285 -0.05603 -0.03044 177 2PX -0.01218 0.01778 -0.10121 0.18318 0.10626 178 2PY 0.00340 -0.00707 0.08532 -0.05088 -0.02928 179 2PZ 0.00147 -0.00514 0.04048 -0.12336 -0.06130 180 3S 0.00176 -0.02376 -0.21440 -0.06880 -0.04989 181 3PX -0.00513 0.00621 -0.04072 0.08578 0.04681 182 3PY 0.00170 -0.00426 0.04646 -0.02030 -0.01400 183 3PZ -0.00045 -0.00187 0.01496 -0.06019 -0.02601 184 4XX -0.00036 0.00108 0.00066 0.00274 0.00226 185 4YY 0.00037 -0.00002 0.00964 -0.00355 -0.00124 186 4ZZ -0.00016 0.00088 -0.00013 0.00464 0.00290 187 4XY -0.00100 0.00056 -0.00459 0.00760 0.00412 188 4XZ -0.00018 -0.00028 -0.00005 -0.00575 -0.00241 189 4YZ 0.00006 -0.00012 -0.00058 -0.00443 -0.00204 21 22 23 24 25 O O O O O Eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 1 1 C 1S 0.05846 0.01090 0.00236 0.00660 -0.06596 2 2S -0.11866 -0.02267 -0.00934 -0.01361 0.13623 3 2PX 0.03662 0.02237 -0.04197 0.07606 -0.03239 4 2PY 0.13440 0.00831 0.00186 -0.11881 0.07722 5 2PZ -0.11860 -0.05576 0.02874 -0.16566 0.08022 6 3S -0.10308 -0.02503 0.00649 -0.02697 0.13748 7 3PX 0.01229 0.00563 -0.02136 0.02402 -0.01681 8 3PY 0.03056 0.00052 -0.00088 -0.03598 0.02319 9 3PZ -0.03833 -0.01641 0.00090 -0.05351 0.04403 10 4XX 0.00366 0.00084 0.00057 -0.00135 -0.00217 11 4YY -0.00402 -0.00138 -0.00071 -0.00242 -0.00884 12 4ZZ 0.00655 0.00074 0.00002 -0.00106 0.00152 13 4XY 0.00205 0.00071 0.00017 0.00033 -0.00428 14 4XZ 0.00165 0.00084 0.00177 0.00235 -0.00539 15 4YZ -0.00623 -0.00036 0.00056 0.00215 0.01050 16 2 C 1S 0.05845 0.01090 0.00234 0.00660 0.06596 17 2S -0.11866 -0.02268 -0.00931 -0.01362 -0.13624 18 2PX 0.03664 0.02237 -0.04197 0.07603 0.03238 19 2PY -0.13439 -0.00829 -0.00189 0.11885 0.07720 20 2PZ -0.11861 -0.05577 0.02875 -0.16566 -0.08019 21 3S -0.10307 -0.02505 0.00651 -0.02696 -0.13748 22 3PX 0.01230 0.00564 -0.02136 0.02401 0.01681 23 3PY -0.03056 -0.00051 0.00086 0.03599 0.02319 24 3PZ -0.03833 -0.01641 0.00091 -0.05351 -0.04403 25 4XX 0.00366 0.00084 0.00057 -0.00135 0.00217 26 4YY -0.00402 -0.00138 -0.00072 -0.00242 0.00884 27 4ZZ 0.00655 0.00074 0.00002 -0.00106 -0.00152 28 4XY -0.00205 -0.00071 -0.00017 -0.00033 -0.00428 29 4XZ 0.00165 0.00084 0.00177 0.00235 0.00539 30 4YZ 0.00623 0.00037 -0.00056 -0.00215 0.01050 31 3 C 1S -0.10190 -0.01259 0.00928 0.00853 -0.05985 32 2S 0.20613 0.02572 -0.01815 -0.01987 0.12489 33 2PX -0.00489 0.01668 -0.03679 0.02441 -0.01419 34 2PY -0.07417 0.02936 -0.01529 0.20213 -0.11462 35 2PZ -0.00523 0.01583 -0.02811 0.00685 -0.07696 36 3S 0.19023 0.02822 -0.02650 -0.02165 0.13287 37 3PX -0.00390 0.01203 -0.01483 0.00524 -0.00403 38 3PY -0.03168 0.01518 -0.01009 0.08185 -0.04980 39 3PZ -0.01128 0.00517 -0.00890 -0.00106 -0.04247 40 4XX -0.00824 -0.00105 0.00208 0.00014 -0.00657 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 0.00057 0.00175 0.00372 45 4YZ -0.00058 0.00018 -0.00157 0.00197 -0.00131 46 4 C 1S 0.04070 0.00055 -0.00047 0.00253 0.04567 47 2S -0.08232 -0.00016 0.00105 -0.00467 -0.09251 48 2PX -0.08041 0.00160 -0.02414 -0.06516 -0.09582 49 2PY -0.07816 0.00868 -0.00003 0.09210 0.03427 50 2PZ 0.07204 0.04598 -0.05558 0.09590 0.05660 51 3S -0.08200 -0.00458 0.00441 -0.01097 -0.12495 52 3PX -0.02709 0.00453 -0.01237 -0.02439 -0.04119 53 3PY -0.02369 0.00287 -0.00030 0.03840 0.01620 54 3PZ 0.02413 0.01340 -0.02143 0.03972 0.02439 55 4XX 0.00245 0.00037 -0.00037 -0.00149 -0.00161 56 4YY -0.00226 0.00009 0.00018 -0.00060 0.00757 57 4ZZ 0.00247 -0.00067 0.00084 -0.00205 -0.00237 58 4XY 0.00348 -0.00053 0.00023 -0.00268 0.00844 59 4XZ -0.00679 -0.00193 0.00111 -0.00538 -0.00581 60 4YZ -0.00369 -0.00018 0.00057 0.00210 -0.00562 61 5 C 1S 0.04069 0.00054 -0.00047 0.00253 -0.04568 62 2S -0.08231 -0.00016 0.00105 -0.00468 0.09251 63 2PX -0.08042 0.00160 -0.02414 -0.06515 0.09600 64 2PY 0.07814 -0.00869 0.00005 -0.09213 0.03431 65 2PZ 0.07204 0.04597 -0.05558 0.09588 -0.05644 66 3S -0.08200 -0.00458 0.00441 -0.01096 0.12495 67 3PX -0.02709 0.00453 -0.01237 -0.02438 0.04126 68 3PY 0.02369 -0.00287 0.00031 -0.03840 0.01622 69 3PZ 0.02413 0.01340 -0.02143 0.03973 -0.02432 70 4XX 0.00245 0.00037 -0.00037 -0.00148 0.00162 71 4YY -0.00227 0.00009 0.00018 -0.00060 -0.00757 72 4ZZ 0.00247 -0.00067 0.00084 -0.00205 0.00237 73 4XY -0.00348 0.00053 -0.00023 0.00269 0.00844 74 4XZ -0.00679 -0.00193 0.00111 -0.00537 0.00582 75 4YZ 0.00369 0.00018 -0.00057 -0.00210 -0.00562 76 6 C 1S -0.10191 -0.01258 0.00927 0.00853 0.05986 77 2S 0.20613 0.02571 -0.01813 -0.01988 -0.12489 78 2PX -0.00490 0.01668 -0.03679 0.02444 0.01424 79 2PY 0.07417 -0.02937 0.01531 -0.20213 -0.11459 80 2PZ -0.00522 0.01584 -0.02815 0.00684 0.07700 81 3S 0.19023 0.02821 -0.02649 -0.02166 -0.13289 82 3PX -0.00391 0.01203 -0.01483 0.00524 0.00405 83 3PY 0.03168 -0.01518 0.01010 -0.08185 -0.04978 84 3PZ -0.01128 0.00518 -0.00891 -0.00107 0.04249 85 4XX -0.00824 -0.00105 0.00208 0.00014 0.00658 86 4YY 0.00398 0.00035 0.00028 -0.00246 -0.01070 87 4ZZ -0.00814 -0.00227 0.00144 -0.00172 0.01136 88 4XY -0.00177 -0.00014 0.00179 -0.00068 0.00208 89 4XZ 0.00022 -0.00117 0.00056 0.00175 -0.00372 90 4YZ 0.00058 -0.00018 0.00157 -0.00197 -0.00131 91 7 H 1S -0.06479 -0.03301 0.01752 -0.11824 0.12808 92 2S -0.02650 -0.02056 0.01783 -0.07923 0.07733 93 8 H 1S -0.06479 -0.03302 0.01755 -0.11824 -0.12806 94 2S -0.02650 -0.02056 0.01784 -0.07923 -0.07732 95 9 H 1S 0.11594 -0.00613 0.00303 -0.11394 0.12718 96 2S 0.05033 -0.00713 0.00332 -0.06907 0.07882 97 10 H 1S -0.04629 0.00434 -0.01780 -0.03888 -0.08949 98 2S -0.02120 0.00130 -0.01086 -0.02752 -0.05307 99 11 H 1S -0.04628 0.00435 -0.01781 -0.03886 0.08959 100 2S -0.02120 0.00131 -0.01087 -0.02751 0.05314 101 12 H 1S 0.11594 -0.00615 0.00306 -0.11394 -0.12717 102 2S 0.05033 -0.00714 0.00333 -0.06907 -0.07881 103 13 H 1S -0.04273 -0.02717 0.03106 -0.06040 0.06683 104 2S -0.02045 -0.02294 0.02212 -0.03981 0.03625 105 14 H 1S -0.04273 -0.02717 0.03106 -0.06038 -0.06690 106 2S -0.02045 -0.02295 0.02213 -0.03980 -0.03630 107 15 C 1S -0.00170 0.00799 0.00616 0.00293 0.00000 108 2S 0.00472 -0.01625 -0.01170 -0.00569 0.00001 109 2PX -0.01517 0.20377 0.11761 -0.04156 -0.00003 110 2PY 0.00002 -0.00001 0.00001 0.00000 -0.09022 111 2PZ 0.01695 -0.04304 0.34135 0.05977 0.00009 112 3S 0.00453 -0.03588 -0.02018 -0.00546 0.00001 113 3PX -0.00585 0.06427 0.04598 -0.01732 -0.00001 114 3PY 0.00001 0.00000 0.00000 0.00000 -0.03622 115 3PZ 0.00686 -0.01506 0.14604 0.02870 0.00004 116 4XX -0.00153 0.01013 -0.00514 -0.00337 0.00000 117 4YY 0.00064 0.00082 0.00162 0.00071 0.00000 118 4ZZ 0.00033 -0.00858 0.00265 0.00255 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 -0.00457 120 4XZ 0.00154 -0.01017 -0.00345 0.00243 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00103 122 16 C 1S 0.00880 0.00678 -0.00869 -0.00118 -0.00728 123 2S -0.01984 -0.01227 0.01791 0.00210 0.01259 124 2PX 0.02565 -0.05774 0.10465 0.03582 0.06158 125 2PY -0.04659 0.21742 0.01422 -0.03979 -0.01433 126 2PZ 0.00647 0.13483 0.04021 -0.00952 -0.05800 127 3S -0.00691 -0.03720 0.02143 0.00964 0.02720 128 3PX 0.00770 -0.01421 0.04872 0.01171 0.01896 129 3PY -0.01444 0.06584 0.00112 -0.01151 -0.00623 130 3PZ 0.00647 0.04205 0.02313 -0.00170 -0.00902 131 4XX 0.00114 0.00186 -0.01051 -0.00124 -0.00207 132 4YY -0.00083 -0.00059 0.00177 -0.00001 0.00143 133 4ZZ 0.00139 -0.00465 0.00661 0.00176 0.00026 134 4XY 0.00099 -0.00714 0.00139 0.00409 -0.00666 135 4XZ 0.00105 -0.00106 -0.00002 0.00121 0.00358 136 4YZ -0.00077 0.00165 0.00162 0.00002 0.00633 137 17 C 1S 0.00882 0.00678 -0.00869 -0.00119 0.00726 138 2S -0.01987 -0.01227 0.01791 0.00210 -0.01255 139 2PX 0.02566 -0.05775 0.10465 0.03582 -0.06159 140 2PY 0.04657 -0.21742 -0.01423 0.03979 -0.01432 141 2PZ 0.00648 0.13484 0.04021 -0.00952 0.05797 142 3S -0.00694 -0.03720 0.02142 0.00965 -0.02716 143 3PX 0.00770 -0.01421 0.04872 0.01171 -0.01897 144 3PY 0.01443 -0.06584 -0.00113 0.01151 -0.00622 145 3PZ 0.00647 0.04205 0.02314 -0.00171 0.00902 146 4XX 0.00114 0.00186 -0.01051 -0.00124 0.00206 147 4YY -0.00083 -0.00059 0.00177 -0.00001 -0.00143 148 4ZZ 0.00139 -0.00465 0.00661 0.00176 -0.00026 149 4XY -0.00099 0.00714 -0.00139 -0.00409 -0.00666 150 4XZ 0.00105 -0.00106 -0.00002 0.00121 -0.00358 151 4YZ 0.00077 -0.00165 -0.00161 -0.00003 0.00633 152 18 H 1S 0.00991 -0.05255 0.14688 0.03192 0.00005 153 2S 0.00326 -0.03540 0.09046 0.01694 0.00004 154 19 H 1S 0.00735 -0.12868 0.00789 0.01868 0.05130 155 2S 0.00510 -0.08379 0.00863 0.00894 0.04020 156 20 H 1S 0.00732 -0.12868 0.00789 0.01869 -0.05127 157 2S 0.00509 -0.08380 0.00862 0.00894 -0.04019 158 21 H 1S 0.00258 -0.07563 -0.15172 -0.00257 -0.00001 159 2S 0.00192 -0.05463 -0.09214 0.00222 -0.00001 160 22 O 1S -0.00714 0.03100 -0.01202 -0.01354 -0.00506 161 2S 0.01760 -0.07135 0.02257 0.03028 0.01043 162 2PX -0.00054 0.02472 0.07648 0.00499 0.09821 163 2PY 0.02708 -0.20564 0.02750 0.06723 0.01477 164 2PZ 0.01273 0.03920 0.21120 0.02034 -0.04797 165 3S 0.01961 -0.10269 0.05791 0.05108 0.02823 166 3PX -0.00319 0.02180 0.04774 -0.00033 0.05229 167 3PY 0.01600 -0.12146 0.01152 0.03847 0.00482 168 3PZ 0.00772 0.01899 0.11918 0.01122 -0.02383 169 4XX 0.00185 -0.00787 0.00095 0.00238 -0.00099 170 4YY -0.00183 0.01783 -0.00217 -0.00563 -0.00139 171 4ZZ 0.00041 -0.00773 -0.00411 0.00093 -0.00027 172 4XY 0.00171 -0.00925 -0.00574 0.00109 -0.00433 173 4XZ -0.00005 0.00311 -0.00350 -0.00141 -0.00056 174 4YZ -0.00200 0.00442 -0.01510 -0.00349 0.00187 175 23 O 1S -0.00714 0.03100 -0.01201 -0.01354 0.00506 176 2S 0.01759 -0.07135 0.02257 0.03028 -0.01043 177 2PX -0.00050 0.02472 0.07648 0.00499 -0.09815 178 2PY -0.02709 0.20564 -0.02750 -0.06724 0.01472 179 2PZ 0.01270 0.03920 0.21119 0.02035 0.04800 180 3S 0.01960 -0.10269 0.05791 0.05108 -0.02823 181 3PX -0.00318 0.02180 0.04775 -0.00033 -0.05226 182 3PY -0.01600 0.12146 -0.01151 -0.03847 0.00479 183 3PZ 0.00770 0.01899 0.11917 0.01122 0.02385 184 4XX 0.00185 -0.00787 0.00095 0.00238 0.00100 185 4YY -0.00183 0.01783 -0.00217 -0.00563 0.00138 186 4ZZ 0.00042 -0.00773 -0.00411 0.00093 0.00028 187 4XY -0.00171 0.00925 0.00574 -0.00109 -0.00433 188 4XZ -0.00006 0.00311 -0.00350 -0.00141 0.00055 189 4YZ 0.00200 -0.00442 0.01510 0.00349 0.00187 26 27 28 29 30 O O O O O Eigenvalues -- -0.45309 -0.45145 -0.43989 -0.40847 -0.39752 1 1 C 1S 0.00263 0.02760 -0.00238 -0.00474 0.00868 2 2S -0.00832 -0.05882 0.00482 0.00977 -0.02299 3 2PX 0.02551 0.02542 0.03927 0.00431 -0.08810 4 2PY 0.06128 -0.03363 0.00961 0.19372 0.01379 5 2PZ -0.00836 -0.04838 0.01796 -0.17662 0.17991 6 3S -0.00203 -0.06824 0.00676 0.01264 -0.02900 7 3PX 0.01168 0.00265 0.02087 -0.00358 -0.02638 8 3PY 0.01740 -0.01951 0.00208 0.07022 0.03520 9 3PZ -0.00442 -0.01267 0.00707 -0.06669 0.03026 10 4XX 0.00169 0.00125 0.00048 -0.00202 0.00013 11 4YY -0.00107 0.00304 0.00031 -0.00312 0.00826 12 4ZZ -0.00047 -0.00162 -0.00093 0.00348 -0.00319 13 4XY -0.00028 0.00283 -0.00067 0.00043 -0.00635 14 4XZ -0.00142 0.00227 -0.00273 0.00258 0.00098 15 4YZ -0.00131 -0.00534 -0.00071 -0.00129 0.01036 16 2 C 1S 0.00264 -0.02760 -0.00241 -0.00474 -0.00868 17 2S -0.00833 0.05880 0.00487 0.00976 0.02298 18 2PX 0.02554 -0.02537 0.03924 0.00439 0.08807 19 2PY -0.06127 -0.03374 -0.00963 -0.19369 0.01389 20 2PZ -0.00837 0.04834 0.01803 -0.17673 -0.17982 21 3S -0.00204 0.06823 0.00684 0.01261 0.02899 22 3PX 0.01168 -0.00262 0.02087 -0.00356 0.02637 23 3PY -0.01738 -0.01954 -0.00209 -0.07021 0.03524 24 3PZ -0.00441 0.01265 0.00709 -0.06671 -0.03022 25 4XX 0.00169 -0.00125 0.00048 -0.00201 -0.00013 26 4YY -0.00107 -0.00304 0.00031 -0.00312 -0.00826 27 4ZZ -0.00047 0.00162 -0.00092 0.00348 0.00319 28 4XY 0.00028 0.00283 0.00068 -0.00043 -0.00635 29 4XZ -0.00142 -0.00227 -0.00274 0.00258 -0.00098 30 4YZ 0.00131 -0.00533 0.00071 0.00130 0.01035 31 3 C 1S 0.00338 0.02705 -0.00007 0.00107 -0.02667 32 2S -0.00574 -0.05464 0.00163 -0.00166 0.06291 33 2PX 0.02760 -0.02377 0.05385 -0.14842 0.07353 34 2PY -0.02372 0.03898 -0.01058 0.03118 0.26785 35 2PZ 0.07850 0.01329 0.02382 0.23030 0.06600 36 3S -0.01474 -0.07823 -0.00701 -0.01370 0.08742 37 3PX 0.01390 -0.00670 0.02309 -0.05357 0.02931 38 3PY -0.01521 0.00839 -0.01334 0.00548 0.07494 39 3PZ 0.03219 -0.00698 0.01203 0.07458 0.03257 40 4XX 0.00549 0.00124 0.00108 -0.00396 0.00213 41 4YY -0.00120 -0.00413 -0.00074 -0.00235 -0.01220 42 4ZZ -0.00333 0.00633 -0.00121 0.00492 0.00201 43 4XY 0.00146 -0.00120 0.00204 -0.00381 0.00061 44 4XZ 0.00088 0.00060 0.00109 0.00210 -0.00072 45 4YZ 0.00202 -0.00008 0.00107 0.00380 0.00285 46 4 C 1S -0.00080 -0.00722 0.00408 0.00367 -0.00875 47 2S 0.00135 0.01265 -0.00953 -0.00881 0.01490 48 2PX 0.20977 0.00670 0.09186 0.11207 -0.02585 49 2PY 0.00032 -0.00189 -0.02193 0.13299 0.01530 50 2PZ 0.13924 -0.05258 0.10830 -0.16387 0.14483 51 3S 0.00482 0.02628 -0.00947 -0.02053 0.06318 52 3PX 0.09160 -0.00709 0.03528 0.04793 -0.00821 53 3PY -0.00057 0.00938 -0.00668 0.06659 0.03968 54 3PZ 0.06149 -0.01882 0.05193 -0.07193 0.06741 55 4XX 0.00867 -0.00046 0.00513 -0.00223 0.00290 56 4YY 0.00004 -0.00202 -0.00105 0.00154 -0.00510 57 4ZZ -0.00720 0.00099 -0.00402 0.00299 0.00019 58 4XY -0.00158 -0.00106 -0.00049 -0.00198 -0.00143 59 4XZ 0.00239 0.00245 0.00065 0.00408 -0.00623 60 4YZ -0.00201 0.00436 -0.00162 0.00188 -0.00696 61 5 C 1S -0.00077 0.00722 0.00409 0.00367 0.00875 62 2S 0.00130 -0.01265 -0.00955 -0.00881 -0.01489 63 2PX 0.20968 -0.00637 0.09182 0.11209 0.02583 64 2PY -0.00040 -0.00190 0.02188 -0.13294 0.01533 65 2PZ 0.13921 0.05277 0.10839 -0.16396 -0.14471 66 3S 0.00476 -0.02626 -0.00950 -0.02054 -0.06316 67 3PX 0.09155 0.00724 0.03528 0.04793 0.00821 68 3PY 0.00051 0.00938 0.00666 -0.06655 0.03970 69 3PZ 0.06148 0.01891 0.05196 -0.07197 -0.06734 70 4XX 0.00866 0.00047 0.00514 -0.00223 -0.00291 71 4YY 0.00004 0.00202 -0.00104 0.00154 0.00511 72 4ZZ -0.00720 -0.00100 -0.00402 0.00299 -0.00020 73 4XY 0.00157 -0.00105 0.00049 0.00198 -0.00143 74 4XZ 0.00240 -0.00244 0.00065 0.00408 0.00622 75 4YZ 0.00201 0.00437 0.00163 -0.00189 -0.00696 76 6 C 1S 0.00339 -0.02704 -0.00010 0.00109 0.02666 77 2S -0.00575 0.05462 0.00169 -0.00169 -0.06290 78 2PX 0.02751 0.02379 0.05386 -0.14846 -0.07350 79 2PY 0.02374 0.03902 0.01061 -0.03113 0.26785 80 2PZ 0.07849 -0.01314 0.02382 0.23024 -0.06609 81 3S -0.01477 0.07821 -0.00692 -0.01375 -0.08740 82 3PX 0.01387 0.00671 0.02309 -0.05360 -0.02930 83 3PY 0.01522 0.00841 0.01335 -0.00547 0.07494 84 3PZ 0.03215 0.00704 0.01204 0.07456 -0.03261 85 4XX 0.00548 -0.00123 0.00107 -0.00397 -0.00213 86 4YY -0.00119 0.00413 -0.00074 -0.00235 0.01220 87 4ZZ -0.00333 -0.00633 -0.00121 0.00492 -0.00201 88 4XY -0.00146 -0.00121 -0.00204 0.00381 0.00061 89 4XZ 0.00089 -0.00059 0.00109 0.00210 0.00072 90 4YZ -0.00202 -0.00009 -0.00107 -0.00380 0.00285 91 7 H 1S 0.00457 -0.06595 0.00437 -0.02096 0.10618 92 2S 0.00668 -0.04509 0.00458 -0.02015 0.10362 93 8 H 1S 0.00456 0.06595 0.00445 -0.02103 -0.10616 94 2S 0.00667 0.04509 0.00463 -0.02022 -0.10360 95 9 H 1S 0.00525 -0.04744 0.00168 -0.01725 -0.14876 96 2S 0.00398 -0.03229 -0.00271 -0.01650 -0.15129 97 10 H 1S 0.13171 0.00347 0.06570 0.00963 0.01167 98 2S 0.09851 0.00540 0.05388 0.01198 0.00671 99 11 H 1S 0.13165 -0.00326 0.06569 0.00960 -0.01170 100 2S 0.09847 -0.00524 0.05387 0.01195 -0.00673 101 12 H 1S 0.00527 0.04744 0.00173 -0.01721 0.14877 102 2S 0.00398 0.03229 -0.00268 -0.01646 0.15130 103 13 H 1S -0.09803 -0.04068 -0.06514 0.05054 0.07711 104 2S -0.07760 -0.03799 -0.04256 0.04873 0.06551 105 14 H 1S -0.09807 0.04054 -0.06509 0.05049 -0.07716 106 2S -0.07766 0.03787 -0.04252 0.04869 -0.06556 107 15 C 1S -0.01423 -0.00002 0.02213 0.00482 0.00000 108 2S 0.02955 0.00004 -0.04356 -0.01005 0.00000 109 2PX -0.14649 -0.00020 0.26770 0.01860 0.00002 110 2PY 0.00021 -0.19257 -0.00004 -0.00001 -0.03018 111 2PZ 0.16279 0.00015 -0.02322 -0.04745 0.00000 112 3S 0.03602 0.00005 -0.06236 -0.01052 0.00000 113 3PX -0.05677 -0.00008 0.09990 0.00635 0.00001 114 3PY 0.00009 -0.08481 -0.00002 0.00000 -0.00596 115 3PZ 0.06678 0.00006 -0.00884 -0.01647 0.00000 116 4XX 0.00216 0.00000 -0.01172 -0.00168 0.00000 117 4YY -0.01758 -0.00002 0.02779 0.00656 0.00000 118 4ZZ 0.01538 0.00002 -0.01590 -0.00455 0.00000 119 4XY 0.00001 -0.00857 0.00000 0.00000 -0.00155 120 4XZ 0.00030 0.00000 -0.00579 0.00232 0.00000 121 4YZ 0.00000 0.00421 0.00000 0.00000 0.00341 122 16 C 1S -0.01972 -0.03909 0.00120 0.00036 -0.01173 123 2S 0.04482 0.07676 -0.00592 -0.00409 0.01812 124 2PX -0.06129 0.11923 0.07447 0.03507 -0.00410 125 2PY -0.00021 -0.06446 0.00049 0.01625 -0.00909 126 2PZ 0.05056 -0.19260 -0.20315 -0.02443 -0.02228 127 3S 0.05309 0.13107 -0.00423 0.00473 0.08514 128 3PX -0.02736 0.03236 0.01624 0.01109 -0.00799 129 3PY -0.00924 0.00142 0.00218 0.00684 0.02886 130 3PZ 0.01715 -0.05470 -0.07790 -0.00590 -0.00030 131 4XX -0.00563 -0.00750 -0.00364 -0.00229 0.00063 132 4YY 0.00143 0.00156 0.00209 0.00056 -0.00204 133 4ZZ -0.00053 0.00159 0.00341 0.00105 -0.00098 134 4XY 0.00291 -0.01267 -0.00595 0.00017 0.00031 135 4XZ -0.00216 0.00508 0.00267 0.00240 -0.00031 136 4YZ -0.00250 0.02116 0.00408 0.00023 0.00355 137 17 C 1S -0.01979 0.03906 0.00121 0.00037 0.01173 138 2S 0.04496 -0.07668 -0.00595 -0.00410 -0.01812 139 2PX -0.06103 -0.11939 0.07443 0.03507 0.00409 140 2PY 0.00034 -0.06445 -0.00052 -0.01626 -0.00906 141 2PZ 0.05017 0.19279 -0.20308 -0.02441 0.02226 142 3S 0.05335 -0.13099 -0.00427 0.00470 -0.08514 143 3PX -0.02729 -0.03242 0.01623 0.01110 0.00799 144 3PY 0.00924 0.00144 -0.00219 -0.00685 0.02888 145 3PZ 0.01705 0.05476 -0.07788 -0.00589 0.00029 146 4XX -0.00565 0.00749 -0.00364 -0.00229 -0.00063 147 4YY 0.00143 -0.00156 0.00209 0.00056 0.00204 148 4ZZ -0.00053 -0.00159 0.00341 0.00105 0.00098 149 4XY -0.00288 -0.01268 0.00595 -0.00017 0.00031 150 4XZ -0.00215 -0.00509 0.00267 0.00240 0.00030 151 4YZ 0.00245 0.02117 -0.00408 -0.00022 0.00355 152 18 H 1S 0.12954 0.00013 -0.08185 -0.03916 0.00000 153 2S 0.09071 0.00009 -0.05732 -0.03257 0.00000 154 19 H 1S -0.01779 0.17736 0.09703 0.00890 0.02031 155 2S -0.02839 0.13966 0.07208 0.00584 0.01264 156 20 H 1S -0.01744 -0.17744 0.09697 0.00889 -0.02029 157 2S -0.02811 -0.13974 0.07203 0.00584 -0.01263 158 21 H 1S 0.03421 0.00007 -0.14782 0.00072 -0.00001 159 2S 0.02395 0.00005 -0.10848 0.00331 -0.00001 160 22 O 1S 0.01028 -0.01715 -0.01853 -0.00591 -0.00589 161 2S -0.02381 0.03777 0.04256 0.01226 0.00925 162 2PX 0.12890 0.22487 -0.19747 -0.04915 0.02978 163 2PY 0.05485 0.03589 -0.03815 0.01561 0.03585 164 2PZ -0.02731 -0.06194 0.09750 0.02821 0.03723 165 3S -0.04577 0.08330 0.07701 0.02610 0.03738 166 3PX 0.06840 0.11879 -0.10830 -0.02769 0.02347 167 3PY 0.02777 0.01196 -0.01585 0.01338 0.01958 168 3PZ -0.00897 -0.02663 0.05155 0.01717 0.02472 169 4XX 0.00430 -0.00123 -0.00751 -0.00016 -0.00020 170 4YY -0.00403 -0.00197 0.00337 -0.00144 -0.00256 171 4ZZ 0.00297 -0.00339 -0.00022 -0.00108 -0.00230 172 4XY -0.00538 -0.00937 0.00787 0.00225 -0.00096 173 4XZ -0.00456 -0.00008 0.00245 0.00178 0.00047 174 4YZ -0.00088 0.00241 -0.00407 -0.00080 -0.00167 175 23 O 1S 0.01025 0.01718 -0.01852 -0.00591 0.00590 176 2S -0.02373 -0.03784 0.04254 0.01225 -0.00927 177 2PX 0.12938 -0.22455 -0.19755 -0.04918 -0.02978 178 2PY -0.05493 0.03579 0.03817 -0.01560 0.03588 179 2PZ -0.02747 0.06183 0.09753 0.02819 -0.03724 180 3S -0.04561 -0.08343 0.07699 0.02608 -0.03741 181 3PX 0.06865 -0.11862 -0.10834 -0.02771 -0.02347 182 3PY -0.02779 0.01191 0.01585 -0.01337 0.01960 183 3PZ -0.00904 0.02658 0.05156 0.01715 -0.02473 184 4XX 0.00430 0.00124 -0.00751 -0.00016 0.00019 185 4YY -0.00404 0.00197 0.00337 -0.00143 0.00256 186 4ZZ 0.00297 0.00340 -0.00022 -0.00108 0.00230 187 4XY 0.00540 -0.00936 -0.00788 -0.00225 -0.00096 188 4XZ -0.00456 0.00007 0.00245 0.00178 -0.00047 189 4YZ 0.00087 0.00241 0.00407 0.00080 -0.00167 31 32 33 34 35 O O O O O Eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 1 1 C 1S -0.01886 0.00413 -0.00774 0.00531 -0.00793 2 2S 0.04386 -0.00810 0.00948 -0.01312 0.01960 3 2PX 0.07045 0.00821 -0.01645 0.01406 0.12818 4 2PY -0.18933 0.11933 -0.00628 -0.00272 0.08254 5 2PZ -0.12420 0.03036 -0.05109 0.00120 0.01031 6 3S 0.06863 -0.01609 0.08488 -0.02833 0.00545 7 3PX 0.02686 0.01341 -0.00884 -0.00310 0.07370 8 3PY -0.05034 0.03667 -0.02490 -0.00253 0.02836 9 3PZ -0.04608 0.01360 -0.05041 0.00500 0.01503 10 4XX -0.00332 0.00156 -0.00136 0.00070 0.00004 11 4YY 0.00574 -0.00241 -0.00511 0.00115 -0.00060 12 4ZZ -0.00860 0.00451 0.00298 -0.00221 -0.00022 13 4XY 0.00132 -0.00129 -0.00157 0.00126 -0.00261 14 4XZ 0.00520 -0.00401 0.00151 -0.00003 -0.00542 15 4YZ -0.00236 0.00049 -0.00159 -0.00081 -0.00109 16 2 C 1S -0.01886 0.00413 0.00775 -0.00531 -0.00793 17 2S 0.04386 -0.00811 -0.00949 0.01312 0.01959 18 2PX 0.07042 0.00823 0.01641 -0.01407 0.12821 19 2PY 0.18936 -0.11934 -0.00617 -0.00275 -0.08252 20 2PZ -0.12421 0.03037 0.05111 -0.00122 0.01026 21 3S 0.06861 -0.01613 -0.08489 0.02833 0.00541 22 3PX 0.02685 0.01342 0.00882 0.00310 0.07370 23 3PY 0.05035 -0.03668 -0.02487 -0.00254 -0.02836 24 3PZ -0.04607 0.01361 0.05042 -0.00501 0.01503 25 4XX -0.00332 0.00156 0.00136 -0.00070 0.00004 26 4YY 0.00574 -0.00241 0.00511 -0.00115 -0.00060 27 4ZZ -0.00860 0.00450 -0.00298 0.00221 -0.00022 28 4XY -0.00132 0.00129 -0.00157 0.00126 0.00261 29 4XZ 0.00520 -0.00401 -0.00151 0.00003 -0.00541 30 4YZ 0.00237 -0.00049 -0.00159 -0.00081 0.00109 31 3 C 1S 0.00040 -0.00306 0.00569 -0.00694 -0.00639 32 2S -0.00151 0.00761 -0.01715 0.01698 0.01794 33 2PX -0.01288 0.01469 0.06015 -0.02595 0.10671 34 2PY -0.02941 0.03146 -0.12612 0.03712 0.02177 35 2PZ 0.03666 0.02875 0.04274 -0.03902 0.07084 36 3S -0.00558 0.00986 0.02466 0.02033 0.00487 37 3PX 0.01383 0.00445 0.05209 -0.01224 0.05845 38 3PY -0.01080 -0.00059 -0.01706 0.00499 0.00419 39 3PZ -0.01706 0.01244 0.03422 -0.03624 0.05151 40 4XX -0.00088 -0.00260 0.00103 -0.00418 -0.00645 41 4YY 0.00270 -0.00227 0.00598 -0.00113 -0.00453 42 4ZZ -0.00052 0.00268 -0.00612 0.00420 0.00654 43 4XY -0.00422 0.00450 0.00171 -0.00076 0.00246 44 4XZ 0.00120 0.00003 0.00078 -0.00185 -0.00081 45 4YZ 0.01047 -0.00385 0.00075 -0.00121 0.00122 46 4 C 1S 0.01875 -0.01128 0.00689 -0.00206 -0.00178 47 2S -0.04059 0.02636 -0.00955 0.00664 0.00152 48 2PX 0.08388 -0.07650 0.16729 -0.14299 -0.08426 49 2PY -0.19847 0.13941 -0.00464 -0.00125 -0.06106 50 2PZ -0.12413 0.02475 0.11379 -0.10282 -0.05863 51 3S -0.07968 0.03236 -0.06563 0.00142 0.01409 52 3PX 0.05125 -0.03444 0.08256 -0.05874 -0.04108 53 3PY -0.08016 0.06420 -0.02460 0.00647 -0.03076 54 3PZ -0.05448 0.01565 0.03581 -0.05107 -0.02360 55 4XX 0.00295 -0.00628 0.00587 -0.00631 -0.00833 56 4YY -0.00641 0.00440 0.00262 -0.00034 -0.00195 57 4ZZ 0.00881 -0.00108 -0.00715 0.00655 0.00993 58 4XY 0.00006 0.00016 -0.00960 0.00887 0.00010 59 4XZ 0.00390 -0.00250 0.00325 -0.00188 -0.00151 60 4YZ 0.00092 0.00023 -0.00929 0.00754 0.00009 61 5 C 1S 0.01875 -0.01128 -0.00689 0.00207 -0.00178 62 2S -0.04060 0.02636 0.00956 -0.00665 0.00151 63 2PX 0.08386 -0.07652 -0.16725 0.14299 -0.08436 64 2PY 0.19850 -0.13941 -0.00471 -0.00120 0.06109 65 2PZ -0.12411 0.02473 -0.11379 0.10283 -0.05864 66 3S -0.07965 0.03239 0.06563 -0.00142 0.01410 67 3PX 0.05123 -0.03446 -0.08255 0.05873 -0.04114 68 3PY 0.08016 -0.06422 -0.02464 0.00650 0.03077 69 3PZ -0.05445 0.01565 -0.03582 0.05108 -0.02358 70 4XX 0.00294 -0.00628 -0.00587 0.00631 -0.00833 71 4YY -0.00641 0.00440 -0.00261 0.00033 -0.00195 72 4ZZ 0.00881 -0.00108 0.00714 -0.00654 0.00993 73 4XY -0.00007 -0.00015 -0.00960 0.00887 -0.00010 74 4XZ 0.00390 -0.00251 -0.00326 0.00189 -0.00152 75 4YZ -0.00093 -0.00023 -0.00929 0.00754 -0.00010 76 6 C 1S 0.00040 -0.00306 -0.00569 0.00694 -0.00639 77 2S -0.00152 0.00762 0.01714 -0.01699 0.01794 78 2PX -0.01289 0.01471 -0.06014 0.02592 0.10675 79 2PY 0.02941 -0.03152 -0.12610 0.03710 -0.02178 80 2PZ 0.03665 0.02874 -0.04283 0.03905 0.07079 81 3S -0.00562 0.00985 -0.02464 -0.02037 0.00483 82 3PX 0.01383 0.00446 -0.05210 0.01222 0.05844 83 3PY 0.01083 0.00059 -0.01707 0.00498 -0.00417 84 3PZ -0.01707 0.01244 -0.03426 0.03627 0.05150 85 4XX -0.00089 -0.00260 -0.00103 0.00418 -0.00645 86 4YY 0.00270 -0.00228 -0.00597 0.00112 -0.00453 87 4ZZ -0.00052 0.00268 0.00611 -0.00420 0.00654 88 4XY 0.00422 -0.00450 0.00171 -0.00076 -0.00246 89 4XZ 0.00120 0.00003 -0.00079 0.00186 -0.00081 90 4YZ -0.01047 0.00385 0.00075 -0.00121 -0.00122 91 7 H 1S -0.12059 0.04949 -0.01527 -0.01175 0.01045 92 2S -0.11931 0.04872 -0.00096 -0.00444 0.01307 93 8 H 1S -0.12060 0.04949 0.01526 0.01175 0.01042 94 2S -0.11933 0.04872 0.00094 0.00445 0.01303 95 9 H 1S 0.02109 -0.01889 0.07142 -0.01556 -0.02343 96 2S 0.02027 -0.02646 0.07459 -0.03200 -0.02577 97 10 H 1S 0.05307 -0.06150 0.11855 -0.10641 -0.05195 98 2S 0.04645 -0.06012 0.11145 -0.10353 -0.05393 99 11 H 1S 0.05301 -0.06149 -0.11857 0.10645 -0.05202 100 2S 0.04640 -0.06010 -0.11146 0.10356 -0.05399 101 12 H 1S 0.02110 -0.01893 -0.07139 0.01554 -0.02344 102 2S 0.02027 -0.02650 -0.07455 0.03199 -0.02579 103 13 H 1S 0.09378 -0.02347 0.10129 -0.08849 0.06538 104 2S 0.09648 -0.01927 0.09988 -0.08323 0.06321 105 14 H 1S 0.09372 -0.02343 -0.10136 0.08853 0.06536 106 2S 0.09643 -0.01924 -0.09996 0.08327 0.06318 107 15 C 1S -0.01610 -0.02995 0.00000 0.00000 0.02288 108 2S 0.04091 0.07407 0.00000 -0.00001 -0.05581 109 2PX 0.07055 0.12799 0.00000 -0.00001 -0.03511 110 2PY -0.00001 -0.00002 -0.07717 -0.13496 -0.00001 111 2PZ 0.05923 0.10339 -0.00003 -0.00001 0.20384 112 3S 0.04022 0.07741 0.00000 0.00000 -0.07808 113 3PX 0.02303 0.05227 0.00000 0.00000 -0.03716 114 3PY 0.00000 0.00000 -0.00728 0.00273 0.00000 115 3PZ 0.02011 0.02760 -0.00001 -0.00001 0.05910 116 4XX 0.00215 0.00365 0.00000 0.00000 -0.01380 117 4YY -0.00707 -0.01381 0.00000 0.00000 0.00258 118 4ZZ 0.00453 0.00872 0.00000 0.00000 0.01488 119 4XY 0.00000 0.00000 -0.00319 -0.01642 0.00000 120 4XZ -0.00715 -0.01400 0.00000 0.00000 -0.01269 121 4YZ 0.00000 0.00000 0.01705 0.01359 0.00000 122 16 C 1S 0.00534 0.01142 -0.01224 -0.01538 -0.00449 123 2S -0.01187 -0.02437 0.02569 0.03477 0.01600 124 2PX -0.06320 -0.11951 -0.09585 -0.08540 -0.14541 125 2PY -0.11726 -0.23050 -0.00448 0.02354 0.18097 126 2PZ -0.02581 -0.04963 -0.04145 0.07338 -0.07951 127 3S -0.02480 -0.04558 0.05278 0.07150 0.00436 128 3PX -0.03414 -0.05476 -0.06072 -0.00086 -0.08095 129 3PY -0.02754 -0.05935 0.02001 0.06542 0.05891 130 3PZ -0.00508 -0.02492 -0.02718 0.00324 -0.06468 131 4XX 0.00330 0.00954 0.00703 0.01074 0.00084 132 4YY -0.00438 -0.00880 -0.00349 -0.01020 0.00548 133 4ZZ 0.00385 0.00627 -0.00549 -0.00160 -0.01066 134 4XY -0.00344 -0.00532 0.00403 -0.00057 0.00014 135 4XZ -0.00491 -0.00893 -0.00345 -0.00606 0.00358 136 4YZ 0.00192 0.00362 0.00541 -0.00106 -0.00793 137 17 C 1S 0.00534 0.01142 0.01224 0.01538 -0.00448 138 2S -0.01188 -0.02437 -0.02568 -0.03477 0.01598 139 2PX -0.06319 -0.11947 0.09592 0.08543 -0.14540 140 2PY 0.11726 0.23051 -0.00449 0.02351 -0.18097 141 2PZ -0.02583 -0.04965 0.04147 -0.07336 -0.07951 142 3S -0.02482 -0.04559 -0.05277 -0.07150 0.00432 143 3PX -0.03414 -0.05475 0.06075 0.00089 -0.08094 144 3PY 0.02755 0.05936 0.02001 0.06541 -0.05890 145 3PZ -0.00508 -0.02492 0.02719 -0.00323 -0.06468 146 4XX 0.00330 0.00954 -0.00703 -0.01075 0.00084 147 4YY -0.00438 -0.00880 0.00349 0.01020 0.00549 148 4ZZ 0.00385 0.00628 0.00549 0.00160 -0.01066 149 4XY 0.00344 0.00532 0.00403 -0.00058 -0.00014 150 4XZ -0.00491 -0.00892 0.00345 0.00606 0.00358 151 4YZ -0.00192 -0.00362 0.00541 -0.00106 0.00793 152 18 H 1S 0.04900 0.09038 -0.00003 -0.00001 0.12354 153 2S 0.03185 0.07221 -0.00003 -0.00001 0.13817 154 19 H 1S 0.04802 0.08530 0.01204 -0.03999 -0.06525 155 2S 0.05592 0.08498 0.00475 -0.03843 -0.07197 156 20 H 1S 0.04803 0.08531 -0.01204 0.03997 -0.06525 157 2S 0.05593 0.08499 -0.00475 0.03842 -0.07196 158 21 H 1S -0.03780 -0.06858 0.00001 0.00001 -0.09776 159 2S -0.04371 -0.07979 0.00001 0.00001 -0.09747 160 22 O 1S 0.02072 0.03799 -0.01958 -0.03006 -0.01776 161 2S -0.04032 -0.07513 0.03672 0.06081 0.03510 162 2PX 0.05048 0.09541 0.08875 -0.02278 -0.07136 163 2PY -0.10213 -0.19215 0.14294 0.33767 0.12043 164 2PZ -0.04933 -0.11009 0.22329 0.13251 -0.10194 165 3S -0.10025 -0.17953 0.09453 0.10694 0.08849 166 3PX 0.03131 0.06239 0.06559 -0.01546 -0.05529 167 3PY -0.06378 -0.12123 0.09060 0.22433 0.07444 168 3PZ -0.02974 -0.06853 0.14879 0.09401 -0.06637 169 4XX -0.00132 -0.00310 0.00291 0.00206 -0.00656 170 4YY 0.00801 0.01402 -0.00757 -0.01586 -0.00857 171 4ZZ 0.00360 0.00685 -0.00646 -0.00015 0.00655 172 4XY -0.00077 -0.00114 -0.00274 0.00341 -0.00057 173 4XZ -0.00198 -0.00374 0.00015 0.00069 -0.00437 174 4YZ 0.00085 0.00260 -0.01085 -0.01030 0.00481 175 23 O 1S 0.02072 0.03800 0.01958 0.03006 -0.01775 176 2S -0.04033 -0.07515 -0.03671 -0.06081 0.03508 177 2PX 0.05049 0.09541 -0.08879 0.02279 -0.07137 178 2PY 0.10216 0.19220 0.14291 0.33764 -0.12035 179 2PZ -0.04934 -0.11015 -0.22325 -0.13250 -0.10198 180 3S -0.10026 -0.17956 -0.09451 -0.10691 0.08845 181 3PX 0.03132 0.06239 -0.06561 0.01546 -0.05530 182 3PY 0.06379 0.12126 0.09058 0.22432 -0.07439 183 3PZ -0.02975 -0.06857 -0.14876 -0.09401 -0.06639 184 4XX -0.00132 -0.00310 -0.00290 -0.00206 -0.00656 185 4YY 0.00801 0.01402 0.00757 0.01586 -0.00857 186 4ZZ 0.00360 0.00685 0.00646 0.00015 0.00655 187 4XY 0.00077 0.00114 -0.00274 0.00341 0.00057 188 4XZ -0.00198 -0.00374 -0.00015 -0.00069 -0.00437 189 4YZ -0.00086 -0.00260 -0.01085 -0.01030 -0.00481 36 37 38 39 40 O O O O O Eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27464 -0.19649 1 1 C 1S -0.00562 0.00160 -0.00440 -0.00855 -0.00570 2 2S 0.01406 -0.01628 0.01510 0.00723 0.01367 3 2PX 0.00117 -0.05413 0.01191 0.26885 0.18922 4 2PY 0.00336 -0.01734 -0.21746 0.00214 0.02686 5 2PZ 0.05901 0.19797 0.01171 0.08590 0.03631 6 3S 0.01903 0.08276 0.00605 0.06367 -0.02569 7 3PX 0.01689 -0.00128 0.00421 0.17108 0.12795 8 3PY 0.00367 -0.04636 -0.07766 0.00613 0.05781 9 3PZ 0.01864 0.02450 0.01531 0.04376 0.05447 10 4XX -0.00034 0.00214 -0.00235 0.00031 0.00260 11 4YY -0.00066 -0.00100 0.00965 0.00103 0.00290 12 4ZZ 0.00205 0.00376 -0.00974 -0.00653 -0.00803 13 4XY -0.00033 -0.00446 0.00060 -0.00713 0.01348 14 4XZ -0.00395 -0.00629 0.00529 -0.00253 -0.00678 15 4YZ 0.00523 0.01617 -0.00469 -0.00518 0.00061 16 2 C 1S 0.00562 -0.00160 -0.00440 -0.00854 0.00570 17 2S -0.01406 0.01627 0.01510 0.00722 -0.01367 18 2PX -0.00120 0.05411 0.01188 0.26887 -0.18945 19 2PY 0.00342 -0.01738 0.21746 -0.00210 0.02687 20 2PZ -0.05900 -0.19797 0.01166 0.08590 -0.03642 21 3S -0.01904 -0.08277 0.00605 0.06364 0.02568 22 3PX -0.01692 0.00128 0.00420 0.17109 -0.12816 23 3PY 0.00369 -0.04638 0.07764 -0.00612 0.05782 24 3PZ -0.01864 -0.02451 0.01529 0.04377 -0.05457 25 4XX 0.00034 -0.00213 -0.00235 0.00031 -0.00260 26 4YY 0.00066 0.00099 0.00965 0.00104 -0.00290 27 4ZZ -0.00205 -0.00375 -0.00974 -0.00653 0.00803 28 4XY -0.00033 -0.00447 -0.00060 0.00713 0.01347 29 4XZ 0.00395 0.00629 0.00529 -0.00253 0.00677 30 4YZ 0.00523 0.01617 0.00470 0.00518 0.00061 31 3 C 1S 0.00832 -0.00158 0.00140 0.01294 -0.01335 32 2S -0.02229 -0.00062 -0.00835 -0.02453 0.02679 33 2PX -0.07233 -0.14635 -0.06572 0.10775 -0.26159 34 2PY -0.02894 -0.02820 -0.19003 -0.06197 0.08042 35 2PZ 0.07315 0.21873 -0.01468 0.07731 -0.14972 36 3S -0.00850 0.04621 0.01564 -0.06976 0.05648 37 3PX -0.03476 -0.05222 -0.02140 0.06688 -0.21430 38 3PY -0.00700 0.02672 -0.05530 -0.06264 0.03310 39 3PZ 0.03584 0.08814 -0.01112 0.04909 -0.11543 40 4XX 0.00403 -0.00652 -0.00654 -0.00236 0.00661 41 4YY 0.00127 0.00333 0.02105 0.00185 -0.00182 42 4ZZ -0.00331 0.00153 -0.01063 0.00495 -0.00610 43 4XY -0.00195 -0.00373 0.00366 0.00536 -0.00225 44 4XZ 0.00270 0.00275 0.00449 0.01141 -0.00601 45 4YZ 0.00261 0.00791 0.00111 0.00085 -0.00136 46 4 C 1S 0.00465 0.00715 -0.00600 0.00321 -0.00761 47 2S -0.00900 -0.01883 0.01693 -0.00825 0.01063 48 2PX 0.15288 0.11103 0.03081 -0.01512 0.06438 49 2PY 0.00857 0.01621 0.26998 0.06316 0.01230 50 2PZ 0.00340 -0.21043 -0.02784 -0.04123 0.04989 51 3S -0.02719 -0.04954 0.00458 -0.01195 0.08249 52 3PX 0.08216 0.06687 0.02645 -0.01009 0.03324 53 3PY -0.00284 0.00698 0.13437 0.04399 0.02243 54 3PZ 0.00694 -0.11142 -0.02326 0.00287 0.01926 55 4XX 0.00659 -0.00250 -0.00613 -0.00782 0.01451 56 4YY -0.00017 -0.00074 0.01200 0.00201 -0.00376 57 4ZZ -0.00370 0.00669 -0.00847 0.00560 -0.01197 58 4XY -0.00938 -0.00667 0.00336 0.00079 -0.00419 59 4XZ 0.00403 0.00619 0.00162 0.00110 -0.00056 60 4YZ -0.00064 0.01335 -0.00239 -0.00168 -0.00092 61 5 C 1S -0.00465 -0.00714 -0.00600 0.00321 0.00758 62 2S 0.00901 0.01882 0.01693 -0.00826 -0.01057 63 2PX -0.15287 -0.11106 0.03087 -0.01510 -0.06445 64 2PY 0.00847 0.01629 -0.26997 -0.06314 0.01226 65 2PZ -0.00340 0.21044 -0.02775 -0.04125 -0.04985 66 3S 0.02719 0.04954 0.00458 -0.01191 -0.08232 67 3PX -0.08215 -0.06689 0.02647 -0.01012 -0.03324 68 3PY -0.00289 0.00702 -0.13436 -0.04400 0.02244 69 3PZ -0.00695 0.11143 -0.02321 0.00288 -0.01923 70 4XX -0.00659 0.00252 -0.00612 -0.00782 -0.01452 71 4YY 0.00017 0.00073 0.01200 0.00201 0.00377 72 4ZZ 0.00369 -0.00669 -0.00848 0.00560 0.01197 73 4XY -0.00938 -0.00666 -0.00336 -0.00079 -0.00420 74 4XZ -0.00404 -0.00619 0.00162 0.00109 0.00055 75 4YZ -0.00064 0.01336 0.00241 0.00168 -0.00092 76 6 C 1S -0.00832 0.00158 0.00140 0.01294 0.01334 77 2S 0.02230 0.00061 -0.00836 -0.02454 -0.02676 78 2PX 0.07233 0.14640 -0.06569 0.10769 0.26165 79 2PY -0.02888 -0.02822 0.19003 0.06198 0.08046 80 2PZ -0.07317 -0.21873 -0.01473 0.07731 0.14976 81 3S 0.00852 -0.04623 0.01565 -0.06983 -0.05652 82 3PX 0.03476 0.05222 -0.02138 0.06682 0.21432 83 3PY -0.00699 0.02672 0.05531 0.06267 0.03317 84 3PZ -0.03586 -0.08813 -0.01112 0.04910 0.11550 85 4XX -0.00403 0.00652 -0.00653 -0.00235 -0.00661 86 4YY -0.00127 -0.00334 0.02105 0.00185 0.00182 87 4ZZ 0.00331 -0.00152 -0.01063 0.00495 0.00610 88 4XY -0.00195 -0.00372 -0.00367 -0.00536 -0.00226 89 4XZ -0.00270 -0.00275 0.00449 0.01141 0.00599 90 4YZ 0.00261 0.00791 -0.00110 -0.00085 -0.00136 91 7 H 1S 0.04517 0.12965 -0.07675 -0.02526 -0.02835 92 2S 0.04299 0.16006 -0.08729 -0.02212 -0.04489 93 8 H 1S -0.04519 -0.12962 -0.07679 -0.02526 0.02833 94 2S -0.04301 -0.16003 -0.08735 -0.02213 0.04489 95 9 H 1S 0.01498 0.02973 0.15642 0.02271 -0.02018 96 2S 0.01828 0.04242 0.17273 0.02417 -0.04834 97 10 H 1S 0.09800 0.02586 -0.04334 -0.04240 0.08354 98 2S 0.09490 0.02508 -0.04681 -0.04276 0.10271 99 11 H 1S -0.09800 -0.02579 -0.04326 -0.04239 -0.08360 100 2S -0.09491 -0.02500 -0.04672 -0.04273 -0.10287 101 12 H 1S -0.01495 -0.02979 0.15642 0.02270 0.02020 102 2S -0.01823 -0.04248 0.17273 0.02416 0.04837 103 13 H 1S 0.02880 -0.11874 -0.05360 0.01889 0.06557 104 2S 0.02097 -0.12424 -0.05992 0.04916 0.10786 105 14 H 1S -0.02886 0.11873 -0.05348 0.01890 -0.06559 106 2S -0.02104 0.12423 -0.05978 0.04917 -0.10792 107 15 C 1S 0.00000 0.00000 0.00621 -0.00533 0.00001 108 2S 0.00000 0.00001 -0.01557 0.01467 -0.00003 109 2PX 0.00000 -0.00001 0.00819 -0.05048 -0.00006 110 2PY -0.10184 0.01921 0.00002 0.00000 -0.03318 111 2PZ -0.00001 -0.00003 0.06963 -0.11485 -0.00005 112 3S 0.00000 0.00001 -0.01865 0.01754 -0.00003 113 3PX 0.00001 0.00000 -0.00535 -0.01870 0.00002 114 3PY -0.00613 -0.00209 0.00000 0.00000 -0.04270 115 3PZ 0.00000 -0.00001 0.01477 -0.00289 0.00002 116 4XX 0.00000 0.00000 -0.00654 0.01594 0.00002 117 4YY 0.00000 0.00000 0.00247 -0.00582 -0.00001 118 4ZZ 0.00000 0.00000 0.00532 -0.01158 -0.00001 119 4XY -0.01949 0.00619 0.00000 0.00000 0.00524 120 4XZ 0.00000 0.00000 -0.00636 0.01629 0.00001 121 4YZ -0.01354 0.00625 0.00000 0.00000 0.00904 122 16 C 1S -0.02810 0.00912 0.00006 -0.00737 -0.00320 123 2S 0.06338 -0.02183 0.00184 0.02130 0.00197 124 2PX 0.06179 -0.02463 -0.05207 0.06483 0.06578 125 2PY -0.01672 0.00567 0.06288 -0.02474 0.00234 126 2PZ 0.04907 -0.01979 -0.03169 0.02876 0.08578 127 3S 0.09264 -0.02129 0.00416 -0.00228 0.02115 128 3PX 0.07202 -0.04391 -0.03755 0.05215 0.05102 129 3PY 0.01201 0.00499 0.01516 -0.00543 -0.04369 130 3PZ 0.01568 0.01212 -0.02391 0.01897 0.05123 131 4XX -0.00885 0.00255 0.00148 -0.01078 0.00786 132 4YY -0.00599 0.00210 0.00266 0.00081 -0.00127 133 4ZZ 0.01154 -0.00355 -0.00436 0.00765 -0.00484 134 4XY -0.01009 0.00337 -0.00113 -0.00056 -0.00411 135 4XZ -0.00530 0.00188 0.00245 -0.00767 0.00825 136 4YZ 0.00131 -0.00022 -0.00304 0.00174 -0.00644 137 17 C 1S 0.02810 -0.00912 0.00005 -0.00738 0.00322 138 2S -0.06338 0.02183 0.00185 0.02130 -0.00202 139 2PX -0.06177 0.02468 -0.05206 0.06482 -0.06611 140 2PY -0.01670 0.00571 -0.06287 0.02474 0.00224 141 2PZ -0.04907 0.01983 -0.03168 0.02876 -0.08610 142 3S -0.09263 0.02129 0.00418 -0.00226 -0.02129 143 3PX -0.07201 0.04395 -0.03753 0.05215 -0.05127 144 3PY 0.01202 0.00500 -0.01515 0.00543 -0.04379 145 3PZ -0.01567 -0.01210 -0.02392 0.01899 -0.05143 146 4XX 0.00885 -0.00255 0.00148 -0.01078 -0.00788 147 4YY 0.00600 -0.00210 0.00266 0.00081 0.00127 148 4ZZ -0.01153 0.00355 -0.00436 0.00764 0.00487 149 4XY -0.01009 0.00337 0.00113 0.00056 -0.00409 150 4XZ 0.00530 -0.00189 0.00245 -0.00767 -0.00825 151 4YZ 0.00130 -0.00022 0.00304 -0.00174 -0.00642 152 18 H 1S -0.00001 -0.00002 0.04453 -0.09021 -0.00006 153 2S -0.00001 -0.00002 0.05239 -0.13789 -0.00009 154 19 H 1S 0.03694 -0.00892 -0.02568 0.03208 -0.05694 155 2S 0.01609 0.01067 -0.03066 0.04245 -0.09860 156 20 H 1S -0.03694 0.00893 -0.02567 0.03207 0.05699 157 2S -0.01609 -0.01065 -0.03066 0.04245 0.09870 158 21 H 1S 0.00001 0.00002 -0.04781 0.11331 0.00009 159 2S 0.00001 0.00002 -0.05323 0.13727 0.00018 160 22 O 1S -0.01644 0.00227 -0.00291 -0.00340 -0.00914 161 2S 0.03497 -0.00675 0.00600 0.00398 0.02174 162 2PX -0.15352 0.06816 -0.05096 0.14022 0.09574 163 2PY 0.22694 -0.06424 0.03333 -0.02715 -0.02452 164 2PZ -0.26598 0.10502 -0.05279 0.18926 0.11242 165 3S 0.05340 0.00876 0.01071 0.03365 0.05332 166 3PX -0.11541 0.05283 -0.03703 0.10663 0.06938 167 3PY 0.15545 -0.04750 0.02442 -0.03025 -0.02288 168 3PZ -0.18564 0.07172 -0.03388 0.12848 0.09039 169 4XX -0.00406 0.00094 -0.00257 0.00356 -0.00381 170 4YY -0.01147 0.00269 -0.00178 0.00221 0.00203 171 4ZZ 0.00766 -0.00328 0.00290 -0.00935 0.00003 172 4XY 0.00718 -0.00338 0.00106 -0.00469 -0.00352 173 4XZ 0.00203 -0.00108 -0.00090 -0.00013 -0.00308 174 4YZ 0.00738 -0.00313 0.00243 -0.00626 -0.00414 175 23 O 1S 0.01644 -0.00227 -0.00292 -0.00340 0.00913 176 2S -0.03497 0.00675 0.00601 0.00399 -0.02173 177 2PX 0.15353 -0.06812 -0.05099 0.14023 -0.09545 178 2PY 0.22696 -0.06422 -0.03339 0.02715 -0.02454 179 2PZ 0.26600 -0.10497 -0.05286 0.18926 -0.11201 180 3S -0.05340 -0.00876 0.01072 0.03366 -0.05328 181 3PX 0.11541 -0.05280 -0.03706 0.10663 -0.06913 182 3PY 0.15546 -0.04748 -0.02446 0.03026 -0.02291 183 3PZ 0.18565 -0.07168 -0.03393 0.12848 -0.09005 184 4XX 0.00406 -0.00093 -0.00257 0.00356 0.00381 185 4YY 0.01147 -0.00269 -0.00179 0.00221 -0.00203 186 4ZZ -0.00766 0.00328 0.00291 -0.00935 -0.00003 187 4XY 0.00718 -0.00338 -0.00107 0.00469 -0.00350 188 4XZ -0.00203 0.00108 -0.00090 -0.00013 0.00308 189 4YZ 0.00738 -0.00313 -0.00243 0.00626 -0.00413 41 42 43 44 45 O V V V V Eigenvalues -- -0.19053 -0.00462 0.01543 0.08100 0.10931 1 1 C 1S -0.00218 -0.00427 -0.00497 -0.02226 0.02046 2 2S 0.00137 0.01119 0.00503 0.05013 -0.04530 3 2PX -0.15108 -0.16812 0.23516 -0.01652 -0.20722 4 2PY -0.02635 -0.03586 0.00129 0.02029 0.01414 5 2PZ -0.07719 -0.06519 0.11313 0.04494 -0.08053 6 3S -0.00285 0.03432 0.02703 0.19011 -0.19065 7 3PX -0.13447 -0.22139 0.30275 -0.07398 -0.33356 8 3PY -0.02427 -0.01857 0.05341 0.04060 -0.07083 9 3PZ -0.07264 -0.08808 0.15221 0.11421 -0.19141 10 4XX 0.00035 0.00747 0.00040 -0.00270 0.00384 11 4YY 0.00005 0.00489 -0.00188 0.00452 0.00761 12 4ZZ -0.00356 -0.01288 -0.00099 -0.00463 -0.00878 13 4XY 0.00615 0.01705 0.01284 0.00414 -0.00699 14 4XZ -0.00249 -0.01012 0.00094 0.00252 -0.00479 15 4YZ 0.00165 0.00152 0.00534 -0.00837 -0.00500 16 2 C 1S -0.00219 -0.00427 0.00497 -0.02227 -0.02041 17 2S 0.00139 0.01118 -0.00500 0.05014 0.04522 18 2PX -0.15076 -0.16794 -0.23532 -0.01643 0.20739 19 2PY 0.02628 0.03584 0.00128 -0.02030 0.01422 20 2PZ -0.07711 -0.06508 -0.11318 0.04497 0.08040 21 3S -0.00290 0.03432 -0.02699 0.19018 0.18991 22 3PX -0.13426 -0.22115 -0.30299 -0.07384 0.33383 23 3PY 0.02414 0.01847 0.05339 -0.04065 -0.07059 24 3PZ -0.07253 -0.08796 -0.15226 0.11425 0.19116 25 4XX 0.00036 0.00748 -0.00040 -0.00270 -0.00382 26 4YY 0.00005 0.00489 0.00189 0.00451 -0.00762 27 4ZZ -0.00357 -0.01288 0.00098 -0.00463 0.00879 28 4XY -0.00617 -0.01706 0.01282 -0.00415 -0.00698 29 4XZ -0.00250 -0.01013 -0.00095 0.00252 0.00479 30 4YZ -0.00166 -0.00152 0.00534 0.00837 -0.00502 31 3 C 1S -0.00526 0.02784 -0.01039 -0.02659 -0.00913 32 2S 0.01903 -0.04873 0.04250 0.04840 0.02013 33 2PX 0.04904 0.29134 -0.02481 0.03290 -0.17705 34 2PY -0.00446 -0.09084 0.01663 -0.08388 0.07819 35 2PZ 0.01311 0.17753 0.00093 0.01119 -0.12589 36 3S -0.02438 -0.21194 -0.03640 0.33487 0.05950 37 3PX 0.02191 0.37347 -0.04527 0.01896 -0.16851 38 3PY -0.02784 -0.10328 0.00019 -0.14692 0.16227 39 3PZ 0.03421 0.21151 0.02570 0.06727 -0.27886 40 4XX -0.00180 0.00834 -0.00239 -0.00052 -0.01077 41 4YY 0.00211 0.00243 0.00417 -0.00943 0.00296 42 4ZZ -0.00324 -0.00201 -0.00511 0.00484 0.00554 43 4XY 0.00074 -0.00666 -0.00009 -0.00460 0.00762 44 4XZ -0.01063 -0.00181 -0.02051 -0.00521 0.01015 45 4YZ 0.00187 -0.00214 0.00100 -0.00181 0.00538 46 4 C 1S -0.01252 -0.00843 -0.01423 -0.05480 0.02464 47 2S 0.02809 0.02007 0.02701 0.07344 -0.02673 48 2PX -0.04466 -0.00877 -0.03097 0.02566 0.01220 49 2PY -0.00139 0.02696 -0.02454 -0.06467 0.06934 50 2PZ 0.02156 0.03615 0.04197 -0.12767 0.00600 51 3S 0.08923 0.04307 0.14081 0.81094 -0.42596 52 3PX -0.00911 -0.01201 -0.00958 0.07735 -0.03801 53 3PY -0.02202 0.01273 -0.05870 -0.21428 0.15317 54 3PZ 0.02236 0.05435 0.04669 -0.32521 0.01144 55 4XX -0.00537 -0.01872 -0.00160 -0.00644 0.01584 56 4YY 0.00279 0.00610 0.00038 0.00135 -0.00291 57 4ZZ 0.00250 0.01172 -0.00114 -0.00734 -0.00782 58 4XY 0.00045 -0.00090 0.00141 0.00219 0.00005 59 4XZ -0.00228 0.00406 -0.00231 -0.00375 -0.00004 60 4YZ -0.00074 -0.00588 -0.00174 -0.00940 0.00334 61 5 C 1S -0.01253 -0.00843 0.01422 -0.05479 -0.02473 62 2S 0.02811 0.02008 -0.02699 0.07344 0.02685 63 2PX -0.04456 -0.00882 0.03098 0.02569 -0.01178 64 2PY 0.00137 -0.02690 -0.02456 0.06474 0.06940 65 2PZ 0.02165 0.03617 -0.04193 -0.12763 -0.00588 66 3S 0.08941 0.04313 -0.14077 0.81083 0.42747 67 3PX -0.00908 -0.01210 0.00958 0.07753 0.03924 68 3PY 0.02198 -0.01259 -0.05869 0.21448 0.15369 69 3PZ 0.02242 0.05437 -0.04666 -0.32511 -0.01112 70 4XX -0.00534 -0.01872 0.00158 -0.00644 -0.01587 71 4YY 0.00279 0.00610 -0.00038 0.00135 0.00292 72 4ZZ 0.00248 0.01172 0.00115 -0.00734 0.00782 73 4XY -0.00044 0.00090 0.00141 -0.00219 0.00002 74 4XZ -0.00229 0.00404 0.00232 -0.00375 0.00001 75 4YZ 0.00074 0.00588 -0.00173 0.00940 0.00332 76 6 C 1S -0.00528 0.02783 0.01042 -0.02659 0.00915 77 2S 0.01908 -0.04870 -0.04254 0.04839 -0.02015 78 2PX 0.04861 0.29127 0.02508 0.03292 0.17707 79 2PY 0.00433 0.09086 0.01672 0.08390 0.07807 80 2PZ 0.01287 0.17755 -0.00075 0.01122 0.12586 81 3S -0.02430 -0.21203 0.03621 0.33492 -0.05985 82 3PX 0.02152 0.37337 0.04567 0.01897 0.16827 83 3PY 0.02780 0.10332 0.00030 0.14689 0.16177 84 3PZ 0.03404 0.21161 -0.02546 0.06735 0.27872 85 4XX -0.00179 0.00834 0.00240 -0.00052 0.01078 86 4YY 0.00211 0.00244 -0.00417 -0.00944 -0.00295 87 4ZZ -0.00325 -0.00201 0.00512 0.00483 -0.00555 88 4XY -0.00074 0.00666 -0.00008 0.00460 0.00761 89 4XZ -0.01065 -0.00182 0.02051 -0.00521 -0.01015 90 4YZ -0.00187 0.00214 0.00101 0.00181 0.00535 91 7 H 1S -0.00751 -0.01416 -0.01210 -0.03185 0.00852 92 2S 0.00225 -0.06324 -0.04542 -0.35475 0.11158 93 8 H 1S -0.00755 -0.01416 0.01208 -0.03186 -0.00845 94 2S 0.00218 -0.06325 0.04532 -0.35477 -0.11056 95 9 H 1S 0.01006 0.01404 0.01526 -0.03105 0.01496 96 2S 0.00754 0.06144 0.01899 -0.43942 0.14744 97 10 H 1S -0.02476 -0.05664 -0.00840 -0.01521 0.06038 98 2S -0.07234 -0.17609 -0.08810 -0.38040 0.35182 99 11 H 1S -0.02462 -0.05664 0.00835 -0.01521 -0.06056 100 2S -0.07217 -0.17614 0.08792 -0.38039 -0.35426 101 12 H 1S 0.01003 0.01405 -0.01526 -0.03106 -0.01494 102 2S 0.00747 0.06147 -0.01898 -0.43943 -0.14677 103 13 H 1S 0.00762 0.02713 0.00750 -0.03821 0.02889 104 2S -0.00175 0.12737 0.03833 -0.80724 -0.15973 105 14 H 1S 0.00774 0.02716 -0.00747 -0.03820 -0.02882 106 2S -0.00155 0.12748 -0.03820 -0.80723 0.15977 107 15 C 1S 0.01259 -0.00371 0.00000 -0.02419 0.00002 108 2S -0.03917 0.00991 0.00001 0.04994 -0.00004 109 2PX -0.06702 -0.00602 0.00000 0.00155 0.00007 110 2PY 0.00003 -0.00006 0.11145 0.00001 0.23880 111 2PZ -0.05253 -0.01232 0.00000 0.01881 -0.00003 112 3S -0.04481 0.01627 0.00001 0.26734 -0.00037 113 3PX 0.03408 -0.01241 -0.00002 -0.04385 0.00021 114 3PY 0.00004 -0.00009 0.17671 0.00003 0.61350 115 3PZ 0.02465 0.02003 0.00002 0.07385 -0.00006 116 4XX 0.01672 -0.00258 0.00000 -0.00503 0.00000 117 4YY -0.00646 0.00086 0.00000 -0.00201 0.00001 118 4ZZ -0.00608 -0.00135 0.00000 -0.00245 0.00000 119 4XY 0.00000 0.00001 -0.01133 0.00000 -0.01855 120 4XZ 0.01481 -0.00080 0.00000 0.00336 0.00000 121 4YZ -0.00001 0.00000 -0.00442 0.00000 0.00613 122 16 C 1S 0.01540 -0.01254 0.04274 -0.03551 0.05560 123 2S -0.03326 0.03736 -0.09864 0.06351 -0.11704 124 2PX -0.21262 0.14648 -0.24253 0.04329 -0.03584 125 2PY 0.06649 -0.02706 0.07025 -0.09702 0.10482 126 2PZ -0.19740 0.09831 -0.23156 -0.07922 -0.06523 127 3S -0.09783 0.00912 -0.17562 0.51308 -0.46458 128 3PX -0.16608 0.16585 -0.37677 0.06510 -0.12712 129 3PY 0.06751 -0.00720 0.21103 -0.23035 0.23575 130 3PZ -0.13179 0.10727 -0.15609 -0.15863 0.12330 131 4XX -0.01090 -0.00742 0.00214 -0.00634 0.01312 132 4YY -0.00048 0.00140 0.00199 0.00073 -0.00057 133 4ZZ 0.01341 -0.00072 0.00930 -0.00030 0.00214 134 4XY -0.01253 0.01299 0.01124 0.00282 -0.00085 135 4XZ 0.00000 -0.01007 -0.00280 0.00198 -0.00467 136 4YZ -0.01077 0.01228 0.01049 -0.00173 -0.00006 137 17 C 1S 0.01540 -0.01251 -0.04276 -0.03552 -0.05563 138 2S -0.03326 0.03727 0.09869 0.06353 0.11715 139 2PX -0.21251 0.14625 0.24266 0.04332 0.03574 140 2PY -0.06648 0.02699 0.07027 0.09703 0.10479 141 2PZ -0.19726 0.09808 0.23164 -0.07922 0.06554 142 3S -0.09782 0.00900 0.17568 0.51323 0.46467 143 3PX -0.16600 0.16553 0.37694 0.06510 0.12654 144 3PY -0.06743 0.00700 0.21103 0.23041 0.23585 145 3PZ -0.13171 0.10715 0.15618 -0.15868 -0.12266 146 4XX -0.01088 -0.00742 -0.00214 -0.00634 -0.01314 147 4YY -0.00048 0.00140 -0.00199 0.00073 0.00059 148 4ZZ 0.01340 -0.00071 -0.00930 -0.00029 -0.00214 149 4XY 0.01254 -0.01300 0.01123 -0.00282 -0.00084 150 4XZ 0.00001 -0.01008 0.00279 0.00198 0.00469 151 4YZ 0.01079 -0.01229 0.01048 0.00173 -0.00009 152 18 H 1S -0.06857 0.00370 0.00000 -0.01650 -0.00002 153 2S -0.08048 0.00134 -0.00001 -0.25696 0.00027 154 19 H 1S 0.02335 0.03616 0.06706 -0.00914 0.03295 155 2S 0.06039 0.08340 0.30329 -0.61186 0.55431 156 20 H 1S 0.02327 0.03622 -0.06703 -0.00913 -0.03286 157 2S 0.06024 0.08370 -0.30324 -0.61204 -0.55348 158 21 H 1S 0.10157 -0.00931 0.00000 -0.00452 0.00000 159 2S 0.20301 -0.04210 -0.00003 -0.11437 0.00028 160 22 O 1S -0.00442 -0.00332 0.01724 0.00686 0.04751 161 2S 0.00534 0.00140 -0.03496 -0.00026 -0.08545 162 2PX 0.15711 -0.03342 -0.06697 -0.00119 0.01742 163 2PY 0.01654 -0.00732 0.04077 0.00028 0.07657 164 2PZ 0.22756 -0.08487 -0.07227 0.02208 -0.01635 165 3S 0.01796 0.05585 -0.11882 -0.09213 -0.47775 166 3PX 0.13744 -0.02797 -0.04512 -0.01877 0.09577 167 3PY 0.02176 -0.02282 0.03195 -0.02891 0.13532 168 3PZ 0.18724 -0.09185 -0.10366 0.03331 -0.01790 169 4XX -0.00401 0.00160 0.01856 0.00836 0.02608 170 4YY -0.00254 -0.00199 0.00010 0.00587 0.00079 171 4ZZ -0.00013 -0.00502 -0.00519 0.00616 0.01171 172 4XY -0.00710 -0.00057 0.00178 0.00426 -0.00240 173 4XZ 0.00123 0.00053 -0.00292 -0.00251 -0.00576 174 4YZ -0.00379 -0.00122 0.00133 -0.00270 -0.00050 175 23 O 1S -0.00443 -0.00330 -0.01725 0.00686 -0.04744 176 2S 0.00538 0.00136 0.03496 -0.00026 0.08533 177 2PX 0.15726 -0.03351 0.06695 -0.00119 -0.01770 178 2PY -0.01649 0.00728 0.04078 -0.00027 0.07648 179 2PZ 0.22773 -0.08496 0.07221 0.02209 0.01647 180 3S 0.01805 0.05572 0.11889 -0.09206 0.47695 181 3PX 0.13755 -0.02802 0.04510 -0.01876 -0.09621 182 3PY -0.02172 0.02278 0.03198 0.02892 0.13509 183 3PZ 0.18737 -0.09195 0.10358 0.03330 0.01814 184 4XX -0.00402 0.00162 -0.01856 0.00835 -0.02606 185 4YY -0.00253 -0.00199 -0.00010 0.00586 -0.00079 186 4ZZ -0.00013 -0.00502 0.00518 0.00616 -0.01170 187 4XY 0.00711 0.00057 0.00178 -0.00426 -0.00240 188 4XZ 0.00123 0.00053 0.00292 -0.00252 0.00578 189 4YZ 0.00379 0.00122 0.00134 0.00270 -0.00049 46 47 48 49 50 V V V V V Eigenvalues -- 0.11268 0.11966 0.13058 0.13383 0.14568 1 1 C 1S -0.01381 0.03206 0.02475 -0.00694 0.00057 2 2S 0.02298 -0.05365 -0.02323 0.00430 0.01578 3 2PX -0.05368 0.07400 0.01660 0.10050 0.15143 4 2PY 0.00401 -0.07119 -0.06040 0.03906 -0.03837 5 2PZ 0.02433 -0.10533 -0.09645 0.08504 0.01516 6 3S 0.16796 -0.61267 -0.45471 0.15533 -0.26871 7 3PX -0.08560 0.08299 0.08798 0.10824 0.25753 8 3PY 0.04176 -0.22513 -0.11307 -0.09504 0.05000 9 3PZ 0.04887 -0.22033 -0.18093 0.22139 0.04460 10 4XX -0.00471 0.00251 0.00057 -0.00572 0.00037 11 4YY 0.00299 -0.00255 0.00086 0.00496 -0.00778 12 4ZZ -0.00340 0.00062 0.00590 -0.00180 0.00591 13 4XY 0.00454 -0.00162 -0.00314 0.00427 0.00404 14 4XZ -0.00051 -0.00226 -0.00385 0.00437 0.00349 15 4YZ -0.00343 0.00884 0.01198 0.00338 0.00295 16 2 C 1S -0.01385 0.03207 0.02475 0.00697 -0.00056 17 2S 0.02307 -0.05366 -0.02325 -0.00432 -0.01579 18 2PX -0.05317 0.07393 0.01665 -0.10044 -0.15142 19 2PY -0.00396 0.07119 0.06041 0.03912 -0.03836 20 2PZ 0.02453 -0.10533 -0.09644 -0.08515 -0.01519 21 3S 0.16843 -0.61269 -0.45477 -0.15601 0.26842 22 3PX -0.08475 0.08280 0.08804 -0.10809 -0.25750 23 3PY -0.04190 0.22521 0.11321 -0.09481 0.05010 24 3PZ 0.04925 -0.22028 -0.18097 -0.22158 -0.04466 25 4XX -0.00472 0.00251 0.00057 0.00572 -0.00037 26 4YY 0.00297 -0.00254 0.00086 -0.00496 0.00778 27 4ZZ -0.00338 0.00061 0.00589 0.00181 -0.00590 28 4XY -0.00456 0.00162 0.00314 0.00428 0.00404 29 4XZ -0.00050 -0.00226 -0.00385 -0.00438 -0.00349 30 4YZ 0.00342 -0.00884 -0.01198 0.00336 0.00295 31 3 C 1S 0.00072 0.01271 0.02933 0.03312 -0.00928 32 2S -0.00702 -0.02570 -0.04275 -0.04901 0.01065 33 2PX -0.00300 0.05742 0.02770 0.10623 0.09212 34 2PY -0.03225 0.05325 0.09082 0.11859 -0.12977 35 2PZ 0.02922 0.00673 0.00140 0.06318 0.06814 36 3S 0.03735 -0.13507 -0.42099 -0.60989 0.21433 37 3PX 0.10395 0.09750 0.04126 0.20839 0.16330 38 3PY -0.12179 0.17200 0.28518 0.36180 -0.41657 39 3PZ 0.08939 0.14269 0.09926 -0.05622 0.06569 40 4XX -0.00617 -0.00254 -0.00028 0.01177 0.00480 41 4YY 0.00152 0.00837 0.01058 -0.00097 -0.00370 42 4ZZ 0.00386 -0.00194 -0.00336 -0.00412 -0.00137 43 4XY -0.00610 -0.00278 -0.00005 -0.00301 -0.01106 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 0.03722 -0.00446 -0.00014 0.05303 0.02591 47 2S -0.04925 -0.01087 -0.00890 -0.03704 -0.04203 48 2PX -0.17727 -0.00093 -0.01687 -0.01340 0.01042 49 2PY 0.03676 -0.02100 -0.01263 0.02197 -0.05924 50 2PZ -0.04586 -0.09447 -0.03334 0.12570 0.01921 51 3S -0.60911 0.20246 0.10643 -1.06598 -0.28448 52 3PX -0.50190 -0.04409 -0.02179 -0.03288 -0.03852 53 3PY 0.19738 -0.09717 -0.09887 -0.15707 -0.09421 54 3PZ -0.14703 -0.25367 -0.09442 0.36929 0.11264 55 4XX 0.01387 -0.00187 -0.00191 -0.00087 -0.00496 56 4YY -0.00151 -0.00272 -0.00097 0.00549 0.01002 57 4ZZ -0.00323 0.00172 0.00366 0.00710 0.00089 58 4XY -0.01043 -0.00389 -0.00526 -0.00117 -0.00028 59 4XZ 0.00728 -0.00488 -0.00346 0.00107 0.00277 60 4YZ -0.00676 -0.00113 0.00426 -0.00405 -0.00401 61 5 C 1S 0.03715 -0.00442 -0.00011 -0.05304 -0.02590 62 2S -0.04918 -0.01091 -0.00893 0.03703 0.04200 63 2PX -0.17728 -0.00088 -0.01683 0.01348 -0.01035 64 2PY -0.03651 0.02101 0.01264 0.02204 -0.05922 65 2PZ -0.04596 -0.09438 -0.03324 -0.12576 -0.01920 66 3S -0.60807 0.20166 0.10576 1.06642 0.28441 67 3PX -0.50168 -0.04391 -0.02166 0.03307 0.03869 68 3PY -0.19673 0.09728 0.09899 -0.15676 -0.09423 69 3PZ -0.14749 -0.25346 -0.09412 -0.36949 -0.11254 70 4XX 0.01382 -0.00187 -0.00191 0.00087 0.00496 71 4YY -0.00151 -0.00271 -0.00096 -0.00549 -0.01003 72 4ZZ -0.00321 0.00172 0.00366 -0.00710 -0.00088 73 4XY 0.01042 0.00390 0.00526 -0.00117 -0.00028 74 4XZ 0.00729 -0.00488 -0.00346 -0.00107 -0.00276 75 4YZ 0.00676 0.00113 -0.00426 -0.00406 -0.00401 76 6 C 1S 0.00074 0.01272 0.02934 -0.03312 0.00926 77 2S -0.00708 -0.02571 -0.04277 0.04901 -0.01061 78 2PX -0.00258 0.05739 0.02775 -0.10622 -0.09211 79 2PY 0.03248 -0.05330 -0.09085 0.11851 -0.12978 80 2PZ 0.02954 0.00671 0.00141 -0.06319 -0.06817 81 3S 0.03740 -0.13519 -0.42112 0.60982 -0.21404 82 3PX 0.10431 0.09753 0.04136 -0.20853 -0.16329 83 3PY 0.12220 -0.17216 -0.28532 0.36156 -0.41649 84 3PZ 0.09012 0.14251 0.09915 0.05638 -0.06572 85 4XX -0.00615 -0.00254 -0.00028 -0.01177 -0.00480 86 4YY 0.00151 0.00837 0.01058 0.00098 0.00370 87 4ZZ 0.00385 -0.00194 -0.00336 0.00411 0.00137 88 4XY 0.00611 0.00277 0.00005 -0.00301 -0.01106 89 4XZ 0.00071 0.00458 0.00074 -0.00075 0.00220 90 4YZ 0.00886 -0.00204 -0.00200 0.00260 -0.00308 91 7 H 1S -0.01648 0.02479 0.05259 -0.01454 -0.00738 92 2S -0.24869 0.75358 0.57799 -0.20800 0.19693 93 8 H 1S -0.01649 0.02480 0.05258 0.01458 0.00739 94 2S -0.24883 0.75350 0.57812 0.20876 -0.19663 95 9 H 1S 0.00519 0.02758 0.03574 -0.00925 -0.03401 96 2S -0.10567 0.34556 0.59654 0.69752 -0.59390 97 10 H 1S 0.07129 0.00058 -0.00344 -0.00931 -0.01436 98 2S 1.01731 0.05260 0.03064 0.22157 0.01451 99 11 H 1S 0.07114 0.00060 -0.00345 0.00929 0.01434 100 2S 1.01634 0.05278 0.03064 -0.22182 -0.01474 101 12 H 1S 0.00514 0.02758 0.03573 0.00928 0.03402 102 2S -0.10618 0.34577 0.59674 -0.69721 0.59368 103 13 H 1S -0.03524 -0.01133 0.00885 -0.01975 -0.00597 104 2S -0.07479 -0.38605 -0.13266 -0.74445 -0.17943 105 14 H 1S -0.03530 -0.01134 0.00884 0.01977 0.00601 106 2S -0.07421 -0.38655 -0.13320 0.74410 0.17972 107 15 C 1S -0.00316 0.05425 -0.10125 -0.00001 0.00000 108 2S 0.00895 -0.08094 0.16328 0.00002 0.00000 109 2PX -0.02711 0.21284 -0.19176 -0.00002 0.00001 110 2PY 0.00027 -0.00008 0.00002 -0.06788 0.30588 111 2PZ 0.00866 -0.11614 0.03261 -0.00002 -0.00002 112 3S 0.06200 -0.97798 1.52648 0.00011 -0.00003 113 3PX -0.06520 0.63863 -0.48924 -0.00004 0.00004 114 3PY 0.00072 -0.00022 0.00004 -0.13631 0.81913 115 3PZ 0.00308 -0.33934 0.10249 -0.00005 -0.00007 116 4XX 0.00534 0.00213 -0.00664 0.00000 0.00000 117 4YY -0.00963 -0.00042 -0.00382 0.00000 0.00000 118 4ZZ 0.00111 0.01277 -0.01111 0.00000 0.00000 119 4XY -0.00002 0.00001 0.00000 0.00363 -0.01786 120 4XZ -0.00215 0.00488 -0.00182 0.00000 0.00000 121 4YZ 0.00001 0.00000 0.00000 0.00546 0.01539 122 16 C 1S 0.01708 -0.01319 -0.02092 0.03534 -0.01288 123 2S -0.05203 -0.00324 0.05866 -0.04741 0.00546 124 2PX 0.07314 0.07865 -0.02221 0.07286 0.23358 125 2PY -0.01128 -0.06197 -0.03946 0.01373 0.04605 126 2PZ -0.13415 -0.06388 -0.05434 0.17409 0.03248 127 3S -0.07577 0.37174 0.28531 -0.59097 0.34547 128 3PX 0.28613 0.09069 0.03605 -0.03190 0.45485 129 3PY 0.05814 -0.20002 -0.14684 0.06461 0.27762 130 3PZ -0.28769 -0.14021 -0.10167 0.54836 -0.03775 131 4XX 0.00937 0.00469 -0.00385 0.00530 -0.00112 132 4YY -0.01160 -0.00397 0.00450 0.00683 -0.00836 133 4ZZ -0.00143 -0.00129 -0.00116 -0.00194 -0.00141 134 4XY 0.01160 0.00848 0.00100 -0.00189 -0.01041 135 4XZ -0.01184 -0.00135 0.00166 -0.00687 -0.00628 136 4YZ -0.01586 -0.00297 -0.00351 -0.00923 0.00108 137 17 C 1S 0.01696 -0.01315 -0.02090 -0.03534 0.01288 138 2S -0.05176 -0.00331 0.05863 0.04741 -0.00545 139 2PX 0.07323 0.07871 -0.02217 -0.07283 -0.23349 140 2PY 0.01151 0.06190 0.03946 0.01373 0.04610 141 2PZ -0.13399 -0.06383 -0.05426 -0.17415 -0.03263 142 3S -0.07472 0.37139 0.28507 0.59098 -0.34533 143 3PX 0.28647 0.09071 0.03602 0.03200 -0.45457 144 3PY -0.05768 0.19983 0.14680 0.06461 0.27771 145 3PZ -0.28797 -0.13996 -0.10144 -0.54854 0.03738 146 4XX 0.00934 0.00469 -0.00385 -0.00530 0.00112 147 4YY -0.01160 -0.00397 0.00450 -0.00683 0.00836 148 4ZZ -0.00143 -0.00129 -0.00116 0.00195 0.00141 149 4XY -0.01160 -0.00848 -0.00100 -0.00189 -0.01042 150 4XZ -0.01183 -0.00135 0.00165 0.00686 0.00628 151 4YZ 0.01586 0.00298 0.00351 -0.00922 0.00110 152 18 H 1S 0.02152 0.03788 -0.05358 0.00000 0.00001 153 2S -0.02150 1.01222 -0.97509 0.00001 0.00010 154 19 H 1S -0.03773 -0.02224 -0.01706 0.00599 0.02940 155 2S -0.34294 -0.46965 -0.37519 0.74632 -0.07272 156 20 H 1S -0.03781 -0.02221 -0.01706 -0.00601 -0.02945 157 2S -0.34418 -0.46915 -0.37488 -0.74658 0.07207 158 21 H 1S 0.01688 0.04022 -0.03994 0.00000 0.00001 159 2S -0.05529 0.78994 -1.13758 -0.00013 -0.00001 160 22 O 1S -0.03287 0.00748 0.00926 -0.00800 0.05793 161 2S 0.05647 -0.01013 0.00261 0.00242 -0.07430 162 2PX 0.12577 0.01538 0.02868 -0.00989 0.13116 163 2PY -0.04952 0.00424 0.01261 0.00669 0.06188 164 2PZ -0.06873 -0.01381 0.01909 0.07476 0.03527 165 3S 0.38764 -0.12528 -0.13513 0.15751 -0.76424 166 3PX 0.19672 -0.02368 0.07926 0.00788 0.18157 167 3PY -0.11216 0.04958 0.01411 -0.04139 0.18693 168 3PZ -0.12240 0.03474 0.01691 0.09061 0.05704 169 4XX -0.01108 -0.00458 0.01304 -0.00731 0.02295 170 4YY -0.00518 -0.00069 0.00834 -0.00478 0.01414 171 4ZZ -0.00698 0.00600 0.00611 0.00119 0.02699 172 4XY -0.00013 0.00287 0.00520 -0.00271 -0.00142 173 4XZ -0.00289 0.00842 -0.00776 -0.00385 -0.00705 174 4YZ 0.00217 -0.00110 0.00023 0.00053 -0.00258 175 23 O 1S -0.03298 0.00751 0.00926 0.00800 -0.05795 176 2S 0.05667 -0.01019 0.00261 -0.00240 0.07433 177 2PX 0.12573 0.01541 0.02869 0.00994 -0.13108 178 2PY 0.04969 -0.00430 -0.01262 0.00670 0.06194 179 2PZ -0.06869 -0.01378 0.01913 -0.07478 -0.03533 180 3S 0.38869 -0.12560 -0.13507 -0.15740 0.76451 181 3PX 0.19647 -0.02360 0.07927 -0.00778 -0.18141 182 3PY 0.11246 -0.04967 -0.01410 -0.04137 0.18704 183 3PZ -0.12234 0.03478 0.01695 -0.09063 -0.05712 184 4XX -0.01114 -0.00456 0.01304 0.00731 -0.02296 185 4YY -0.00518 -0.00069 0.00834 0.00478 -0.01415 186 4ZZ -0.00700 0.00601 0.00611 -0.00119 -0.02700 187 4XY 0.00013 -0.00287 -0.00520 -0.00271 -0.00142 188 4XZ -0.00287 0.00841 -0.00777 0.00385 0.00705 189 4YZ -0.00217 0.00110 -0.00023 0.00053 -0.00259 51 52 53 54 55 V V V V V Eigenvalues -- 0.15450 0.16965 0.17165 0.17519 0.18002 1 1 C 1S -0.01639 0.04659 -0.02174 0.03045 0.01230 2 2S 0.01242 -0.06364 0.03382 -0.05120 0.02410 3 2PX -0.00403 0.02737 0.01574 -0.00050 0.03380 4 2PY 0.03525 -0.05568 0.03183 -0.05931 -0.03639 5 2PZ 0.00916 -0.08515 0.00814 -0.01687 -0.08870 6 3S 0.32960 -0.90779 0.32359 -0.52042 -0.33698 7 3PX -0.03705 0.13770 0.00758 -0.02148 0.08920 8 3PY 0.18547 -0.00734 0.13126 -0.27114 -0.13043 9 3PZ 0.03158 -0.32737 -0.01829 -0.02353 -0.14662 10 4XX 0.00118 0.00186 -0.00200 0.00391 -0.00258 11 4YY 0.00075 -0.00014 0.00345 -0.00456 0.00514 12 4ZZ -0.00531 0.00327 -0.00519 0.00215 0.00789 13 4XY 0.00299 0.00102 -0.00295 0.00875 -0.00001 14 4XZ 0.00500 -0.00126 0.00382 -0.00319 -0.00111 15 4YZ 0.00219 -0.00103 -0.00154 -0.00330 0.00655 16 2 C 1S -0.01637 -0.04670 -0.02157 0.03041 0.01232 17 2S 0.01239 0.06382 0.03359 -0.05114 0.02407 18 2PX -0.00412 -0.02729 0.01582 -0.00053 0.03380 19 2PY -0.03524 -0.05587 -0.03162 0.05928 0.03641 20 2PZ 0.00909 0.08515 0.00781 -0.01677 -0.08872 21 3S 0.32941 0.90945 0.32021 -0.51960 -0.33704 22 3PX -0.03714 -0.13766 0.00803 -0.02162 0.08922 23 3PY -0.18540 -0.00816 -0.13125 0.27113 0.13061 24 3PZ 0.03134 0.32729 -0.01945 -0.02320 -0.14682 25 4XX 0.00118 -0.00187 -0.00199 0.00391 -0.00258 26 4YY 0.00076 0.00016 0.00345 -0.00457 0.00514 27 4ZZ -0.00531 -0.00329 -0.00518 0.00215 0.00789 28 4XY -0.00299 0.00104 0.00294 -0.00875 0.00001 29 4XZ 0.00500 0.00127 0.00382 -0.00319 -0.00112 30 4YZ -0.00219 -0.00103 0.00154 0.00329 -0.00655 31 3 C 1S 0.03875 -0.02851 0.04026 -0.07655 -0.01481 32 2S -0.06677 0.02452 -0.04747 0.08628 0.03584 33 2PX 0.03508 -0.03423 -0.03619 0.11275 0.00574 34 2PY 0.03050 -0.14303 0.00880 -0.06739 -0.00105 35 2PZ 0.03288 -0.05718 0.03577 -0.03705 -0.02028 36 3S -0.55903 0.60828 -0.70404 1.35239 0.17936 37 3PX 0.14161 -0.00704 -0.14236 0.28867 0.01988 38 3PY 0.20844 -0.38607 -0.01246 -0.23102 -0.04179 39 3PZ 0.02804 -0.27367 0.09516 -0.10221 -0.03399 40 4XX 0.00245 -0.00113 0.00290 -0.00415 -0.01038 41 4YY -0.00340 -0.00826 -0.00321 -0.00281 0.00551 42 4ZZ 0.00725 0.00253 0.00818 -0.00836 0.00292 43 4XY -0.00532 -0.00536 -0.00066 -0.00396 -0.00651 44 4XZ -0.00003 -0.00374 -0.00168 0.00430 -0.00254 45 4YZ -0.00441 0.00872 -0.00161 0.00135 0.00440 46 4 C 1S -0.01073 0.05975 -0.03696 0.05101 -0.02084 47 2S 0.02905 -0.06959 0.04112 -0.04431 0.02056 48 2PX -0.16779 -0.00212 -0.04059 -0.02766 0.05109 49 2PY 0.01198 -0.10941 -0.04018 0.07649 -0.03202 50 2PZ -0.10787 0.02442 -0.01905 -0.08714 -0.11753 51 3S 0.06438 -0.95581 0.64579 -0.93481 0.43606 52 3PX -0.38128 0.03116 -0.19227 0.05668 0.02930 53 3PY -0.08428 -0.26379 -0.22627 0.37241 -0.11573 54 3PZ -0.28502 0.12397 0.02789 -0.31512 -0.33907 55 4XX -0.00287 -0.00092 -0.00004 0.00075 0.00761 56 4YY 0.00658 0.01881 0.00257 -0.00024 -0.00021 57 4ZZ -0.00428 -0.00751 -0.00907 0.01052 -0.01174 58 4XY -0.00818 0.00198 -0.00512 0.00843 0.00145 59 4XZ 0.00306 0.00186 0.00619 -0.00950 -0.00332 60 4YZ -0.00235 -0.00190 0.00158 -0.01453 -0.00900 61 5 C 1S -0.01073 -0.05993 -0.03674 0.05097 -0.02085 62 2S 0.02906 0.06978 0.04086 -0.04426 0.02058 63 2PX -0.16776 0.00188 -0.04060 -0.02767 0.05112 64 2PY -0.01194 -0.10921 0.04058 -0.07650 0.03205 65 2PZ -0.10792 -0.02455 -0.01897 -0.08719 -0.11754 66 3S 0.06428 0.95896 0.64222 -0.93418 0.43606 67 3PX -0.38109 -0.03217 -0.19221 0.05664 0.02943 68 3PY 0.08431 -0.26258 0.22719 -0.37235 0.11584 69 3PZ -0.28522 -0.12400 0.02827 -0.31533 -0.33924 70 4XX -0.00287 0.00092 -0.00005 0.00075 0.00761 71 4YY 0.00658 -0.01880 0.00264 -0.00026 -0.00022 72 4ZZ -0.00428 0.00746 -0.00909 0.01053 -0.01174 73 4XY 0.00818 0.00201 0.00511 -0.00842 -0.00145 74 4XZ 0.00306 -0.00183 0.00620 -0.00950 -0.00332 75 4YZ 0.00235 -0.00192 -0.00157 0.01452 0.00900 76 6 C 1S 0.03873 0.02873 0.04015 -0.07652 -0.01480 77 2S -0.06677 -0.02480 -0.04738 0.08625 0.03580 78 2PX 0.03497 0.03408 -0.03634 0.11278 0.00573 79 2PY -0.03045 -0.14312 -0.00827 0.06732 0.00103 80 2PZ 0.03281 0.05736 0.03554 -0.03696 -0.02029 81 3S -0.55867 -0.61219 -0.70172 1.35185 0.17939 82 3PX 0.14149 0.00647 -0.14245 0.28866 0.01994 83 3PY -0.20838 -0.38635 0.01393 0.23082 0.04158 84 3PZ 0.02788 0.27410 0.09406 -0.10183 -0.03405 85 4XX 0.00244 0.00114 0.00290 -0.00415 -0.01038 86 4YY -0.00340 0.00825 -0.00324 -0.00281 0.00551 87 4ZZ 0.00726 -0.00249 0.00819 -0.00836 0.00292 88 4XY 0.00531 -0.00536 0.00068 0.00396 0.00650 89 4XZ -0.00004 0.00373 -0.00170 0.00431 -0.00254 90 4YZ 0.00441 0.00873 0.00158 -0.00135 -0.00440 91 7 H 1S -0.01829 0.02210 -0.02951 0.00956 0.03452 92 2S -0.27536 0.76816 -0.23607 0.42946 0.44783 93 8 H 1S -0.01826 -0.02221 -0.02943 0.00956 0.03453 94 2S -0.27509 -0.76936 -0.23331 0.42879 0.44813 95 9 H 1S -0.00681 -0.05583 -0.00725 -0.03202 0.01182 96 2S 0.46494 -0.83165 0.25875 -0.79424 -0.11523 97 10 H 1S 0.02811 0.00548 0.02549 -0.01990 0.02739 98 2S 0.59850 0.20426 -0.04804 0.47483 -0.12238 99 11 H 1S 0.02813 -0.00535 0.02552 -0.01989 0.02740 100 2S 0.59859 -0.20438 -0.04715 0.47480 -0.12228 101 12 H 1S -0.00681 0.05583 -0.00747 -0.03199 0.01182 102 2S 0.46468 0.83347 0.25557 -0.79365 -0.11498 103 13 H 1S -0.02561 0.01220 -0.01917 -0.01215 -0.06976 104 2S -0.58075 -0.31390 -0.39241 0.08046 -0.69668 105 14 H 1S -0.02560 -0.01229 -0.01913 -0.01213 -0.06974 106 2S -0.58075 0.31187 -0.39354 0.08082 -0.69643 107 15 C 1S 0.00449 -0.00003 -0.00743 -0.00637 0.07043 108 2S -0.01557 0.00003 0.00245 -0.00609 -0.10506 109 2PX 0.07315 -0.00019 -0.12385 -0.12104 -0.19813 110 2PY 0.00014 -0.17795 0.00037 -0.00004 0.00003 111 2PZ 0.13032 -0.00069 -0.41303 -0.16624 0.12575 112 3S -0.06052 0.00033 0.09715 0.12877 -0.79442 113 3PX 0.17832 -0.00043 -0.28517 -0.24415 -0.66015 114 3PY 0.00038 -0.51215 0.00107 -0.00010 0.00006 115 3PZ 0.35682 -0.00180 -1.09073 -0.39996 0.46903 116 4XX -0.00248 0.00000 -0.00338 -0.00692 0.01579 117 4YY 0.00944 -0.00001 -0.00479 0.00667 0.00932 118 4ZZ -0.00310 0.00002 0.00819 -0.00362 -0.01766 119 4XY -0.00001 0.01325 -0.00003 0.00000 0.00000 120 4XZ 0.00537 -0.00001 -0.00771 -0.00051 -0.01194 121 4YZ 0.00001 -0.00807 0.00002 0.00000 0.00000 122 16 C 1S -0.02122 0.02746 0.02069 -0.01729 0.04298 123 2S 0.02518 -0.04265 -0.03562 0.03950 -0.05433 124 2PX -0.12071 -0.09875 0.00946 -0.09304 0.01685 125 2PY -0.00865 -0.00990 0.05554 -0.04542 0.10255 126 2PZ 0.16119 0.05962 0.03279 0.09174 0.04321 127 3S 0.21104 -0.33604 -0.28766 0.16513 -0.81920 128 3PX -0.35920 -0.27952 0.01261 -0.20670 0.05428 129 3PY -0.10529 0.11315 0.09432 -0.06267 0.41615 130 3PZ 0.38984 0.26587 0.08877 0.18718 0.11547 131 4XX -0.00626 0.00132 0.00263 -0.00337 0.00193 132 4YY 0.00762 0.01123 0.00104 0.00395 -0.00580 133 4ZZ -0.00236 0.00078 0.00288 0.00047 0.00629 134 4XY -0.00772 0.00446 -0.00419 -0.01254 0.00309 135 4XZ 0.01025 0.00106 -0.00211 0.00986 -0.01422 136 4YZ 0.02215 -0.00518 -0.00050 0.01221 0.00690 137 17 C 1S -0.02121 -0.02736 0.02081 -0.01732 0.04302 138 2S 0.02516 0.04248 -0.03580 0.03955 -0.05440 139 2PX -0.12091 0.09882 0.00906 -0.09299 0.01687 140 2PY 0.00870 -0.01018 -0.05550 0.04544 -0.10260 141 2PZ 0.16115 -0.05948 0.03305 0.09168 0.04333 142 3S 0.21091 0.33473 -0.28914 0.16551 -0.81987 143 3PX -0.35958 0.27960 0.01142 -0.20647 0.05414 144 3PY 0.10544 0.11269 -0.09473 0.06279 -0.41621 145 3PZ 0.38982 -0.26549 0.08991 0.18690 0.11594 146 4XX -0.00626 -0.00130 0.00264 -0.00337 0.00194 147 4YY 0.00762 -0.01122 0.00109 0.00394 -0.00580 148 4ZZ -0.00235 -0.00077 0.00288 0.00047 0.00629 149 4XY 0.00771 0.00447 0.00417 0.01255 -0.00309 150 4XZ 0.01025 -0.00108 -0.00210 0.00986 -0.01423 151 4YZ -0.02215 -0.00518 0.00052 -0.01221 -0.00690 152 18 H 1S -0.04093 0.00012 0.06374 -0.01898 -0.02196 153 2S -0.43845 0.00216 1.33686 0.40916 -0.24646 154 19 H 1S 0.04303 0.00065 0.02143 0.03365 0.07033 155 2S 0.40016 0.48790 0.35777 0.12610 0.82417 156 20 H 1S 0.04301 -0.00057 0.02143 0.03364 0.07035 157 2S 0.40015 -0.48631 0.35980 0.12560 0.82493 158 21 H 1S -0.00238 -0.00008 -0.04742 -0.03546 0.00266 159 2S 0.48078 -0.00214 -1.27504 -0.69394 0.15228 160 22 O 1S 0.04131 -0.02957 0.00055 0.02129 -0.06013 161 2S -0.06298 0.02369 -0.00531 -0.03271 0.07899 162 2PX -0.14664 -0.09033 0.05104 -0.07100 -0.00154 163 2PY 0.05486 -0.04945 0.02096 0.03351 -0.15628 164 2PZ 0.06714 0.00662 0.04639 0.10622 -0.04972 165 3S -0.52642 0.45492 -0.01390 -0.27159 0.82227 166 3PX -0.28351 -0.11347 0.10772 -0.12210 0.00578 167 3PY 0.13710 -0.13194 0.05303 0.05454 -0.33425 168 3PZ 0.11172 0.02684 0.11778 0.18283 -0.11784 169 4XX 0.01231 -0.01951 -0.00114 0.01187 -0.02083 170 4YY 0.00955 -0.01028 0.00078 0.00215 -0.01446 171 4ZZ 0.01411 -0.01686 -0.00632 0.00637 -0.02861 172 4XY -0.00209 0.00139 0.00254 -0.00071 -0.01101 173 4XZ 0.00268 0.00322 0.00602 -0.00123 -0.00632 174 4YZ -0.00644 0.00314 0.00906 0.00287 0.00411 175 23 O 1S 0.04126 0.02958 0.00043 0.02131 -0.06013 176 2S -0.06293 -0.02371 -0.00521 -0.03272 0.07897 177 2PX -0.14678 0.09055 0.05067 -0.07096 -0.00157 178 2PY -0.05479 -0.04955 -0.02076 -0.03352 0.15628 179 2PZ 0.06712 -0.00653 0.04643 0.10620 -0.04969 180 3S -0.52574 -0.45498 -0.01198 -0.27182 0.82236 181 3PX -0.28370 0.11391 0.10725 -0.12207 0.00578 182 3PY -0.13691 -0.13221 -0.05248 -0.05460 0.33427 183 3PZ 0.11169 -0.02653 0.11788 0.18281 -0.11780 184 4XX 0.01228 0.01950 -0.00122 0.01188 -0.02083 185 4YY 0.00954 0.01028 0.00073 0.00216 -0.01447 186 4ZZ 0.01408 0.01684 -0.00639 0.00638 -0.02861 187 4XY 0.00208 0.00138 -0.00254 0.00071 0.01101 188 4XZ 0.00268 -0.00319 0.00603 -0.00123 -0.00632 189 4YZ 0.00644 0.00311 -0.00907 -0.00287 -0.00411 56 57 58 59 60 V V V V V Eigenvalues -- 0.19723 0.20300 0.21253 0.24290 0.24318 1 1 C 1S -0.01358 -0.08143 0.00857 0.01371 -0.00856 2 2S 0.01511 0.15593 -0.01276 -0.02858 0.00933 3 2PX -0.01891 -0.06567 0.04565 0.03784 0.11790 4 2PY -0.02537 0.03853 -0.02353 -0.09987 -0.06396 5 2PZ -0.03706 0.07641 -0.03239 -0.08838 -0.09273 6 3S 0.07338 0.80287 -0.24642 -0.49857 0.28402 7 3PX -0.09671 -0.45282 0.04800 0.26605 0.34111 8 3PY -0.04510 0.40549 -0.14595 -0.39949 -0.32402 9 3PZ -0.02030 0.68199 -0.06236 -0.40026 -0.48772 10 4XX -0.00275 0.00136 0.00256 0.00214 -0.00234 11 4YY -0.00810 -0.01527 -0.00032 0.00946 -0.00657 12 4ZZ 0.00073 -0.00357 -0.00317 -0.01528 0.00867 13 4XY -0.00094 -0.00451 0.00132 -0.00578 0.00484 14 4XZ 0.00206 -0.00025 0.00112 0.00850 0.00110 15 4YZ 0.00087 0.00605 -0.00087 -0.00937 -0.00372 16 2 C 1S 0.01358 0.08144 0.00851 0.01334 0.00909 17 2S -0.01512 -0.15594 -0.01265 -0.02818 -0.01039 18 2PX 0.01892 0.06570 0.04560 0.04218 -0.11634 19 2PY -0.02535 0.03855 0.02354 0.10235 -0.06015 20 2PZ 0.03700 -0.07641 -0.03232 -0.09162 0.08939 21 3S -0.07345 -0.80303 -0.24571 -0.48682 -0.30311 22 3PX 0.09686 0.45273 0.04761 0.27822 -0.33082 23 3PY -0.04502 0.40572 0.14576 0.41197 -0.30866 24 3PZ 0.02012 -0.68192 -0.06186 -0.41744 0.47256 25 4XX 0.00275 -0.00136 0.00256 0.00206 0.00241 26 4YY 0.00810 0.01527 -0.00034 0.00918 0.00692 27 4ZZ -0.00074 0.00357 -0.00317 -0.01493 -0.00923 28 4XY -0.00094 -0.00452 -0.00132 0.00560 0.00505 29 4XZ -0.00206 0.00025 0.00112 0.00853 -0.00077 30 4YZ 0.00087 0.00605 0.00086 0.00950 -0.00335 31 3 C 1S -0.00057 -0.05803 -0.01861 0.03455 0.01190 32 2S 0.01448 0.11048 0.02456 -0.04113 -0.03834 33 2PX 0.00343 -0.02136 0.01889 -0.15821 0.02635 34 2PY -0.07825 -0.07859 -0.04649 -0.20879 -0.05853 35 2PZ 0.04759 0.00388 -0.00184 0.12813 0.03858 36 3S -0.01056 0.53236 0.30019 -0.60589 0.07347 37 3PX -0.26929 -0.18456 -0.08918 -0.65809 0.02303 38 3PY -0.34021 -0.71463 -0.20142 -1.01861 -0.15918 39 3PZ 0.01914 0.06263 0.07270 0.58693 0.44915 40 4XX 0.00408 -0.00398 -0.00436 0.00475 -0.00311 41 4YY -0.00064 0.00246 -0.00223 0.00067 0.00229 42 4ZZ -0.00293 -0.01010 0.00200 -0.00091 0.00223 43 4XY 0.00897 0.00172 -0.00236 0.00638 0.00676 44 4XZ 0.00161 0.00982 0.00093 0.00057 0.00080 45 4YZ -0.00412 -0.00893 0.00325 -0.00315 -0.02069 46 4 C 1S -0.09119 0.02792 -0.00939 -0.04345 -0.05559 47 2S 0.06291 -0.07105 0.00256 0.02708 0.06349 48 2PX 0.17533 -0.00053 0.02548 -0.09584 -0.20339 49 2PY 0.03144 0.07778 -0.01900 -0.04211 0.25334 50 2PZ 0.05793 0.00877 -0.05150 0.06897 -0.02246 51 3S 1.81765 -0.05421 0.24800 0.96802 0.92309 52 3PX 0.49512 -0.16660 -0.04076 -0.62791 -0.82318 53 3PY 0.46499 0.46357 -0.02943 -0.25415 1.08245 54 3PZ 0.37416 0.19099 -0.10841 0.64610 -0.05102 55 4XX -0.00349 0.00390 0.00459 -0.01006 0.00581 56 4YY -0.01318 0.00021 -0.00162 0.00211 -0.02270 57 4ZZ -0.00485 0.00575 -0.00570 -0.00030 0.00879 58 4XY -0.00358 0.00078 0.00327 -0.00852 0.00632 59 4XZ 0.00232 -0.00509 0.00018 0.02486 0.00698 60 4YZ -0.00325 -0.00259 -0.00856 0.01167 -0.00198 61 5 C 1S 0.09118 -0.02793 -0.00937 -0.04556 0.05390 62 2S -0.06291 0.07105 0.00252 0.02948 -0.06240 63 2PX -0.17532 0.00055 0.02542 -0.10366 0.19964 64 2PY 0.03148 0.07779 0.01902 0.03288 0.25475 65 2PZ -0.05800 -0.00878 -0.05157 0.06773 0.02517 66 3S -1.81728 0.05436 0.24797 1.00303 -0.88563 67 3PX -0.49516 0.16666 -0.04113 -0.65986 0.79895 68 3PY 0.46527 0.46365 0.02935 0.21424 1.09135 69 3PZ -0.37405 -0.19090 -0.10863 0.64244 0.07577 70 4XX 0.00349 -0.00390 0.00459 -0.00986 -0.00618 71 4YY 0.01319 -0.00021 -0.00162 0.00128 0.02276 72 4ZZ 0.00484 -0.00575 -0.00570 0.00002 -0.00881 73 4XY -0.00358 0.00078 -0.00328 0.00826 0.00665 74 4XZ -0.00232 0.00509 0.00018 0.02511 -0.00603 75 4YZ -0.00325 -0.00258 0.00856 -0.01160 -0.00241 76 6 C 1S 0.00059 0.05801 -0.01865 0.03502 -0.01061 77 2S -0.01449 -0.11047 0.02461 -0.04259 0.03678 78 2PX -0.00347 0.02139 0.01887 -0.15714 -0.03233 79 2PY -0.07824 -0.07858 0.04658 0.21087 -0.05064 80 2PZ -0.04760 -0.00389 -0.00181 0.12962 -0.03366 81 3S 0.01015 -0.53213 0.30059 -0.60405 -0.09579 82 3PX 0.26913 0.18460 -0.08932 -0.65700 -0.04796 83 3PY -0.34002 -0.71457 0.20193 1.02402 -0.12080 84 3PZ -0.01903 -0.06260 0.07282 0.60363 -0.42643 85 4XX -0.00408 0.00398 -0.00437 0.00464 0.00328 86 4YY 0.00064 -0.00246 -0.00224 0.00073 -0.00225 87 4ZZ 0.00293 0.01009 0.00200 -0.00079 -0.00227 88 4XY 0.00897 0.00172 0.00236 -0.00661 0.00652 89 4XZ -0.00161 -0.00982 0.00094 0.00059 -0.00078 90 4YZ -0.00412 -0.00893 -0.00325 0.00393 -0.02055 91 7 H 1S 0.00209 -0.04003 -0.00957 -0.03934 0.01363 92 2S 0.01984 -1.34337 0.25811 0.76017 0.68786 93 8 H 1S -0.00209 0.04001 -0.00958 -0.03876 -0.01512 94 2S -0.01958 1.34343 0.25715 0.78473 -0.65876 95 9 H 1S 0.00845 -0.03283 -0.01907 -0.00908 0.02669 96 2S -0.36721 -1.00402 -0.35709 -0.93198 -0.08281 97 10 H 1S -0.00807 0.01988 0.01885 0.04064 0.05000 98 2S -1.16679 0.37633 -0.02355 0.11815 0.96651 99 11 H 1S 0.00809 -0.01986 0.01888 0.04248 -0.04842 100 2S 1.16684 -0.37632 -0.02293 0.15507 -0.96140 101 12 H 1S -0.00845 0.03281 -0.01913 -0.00819 -0.02700 102 2S 0.36720 1.00389 -0.35789 -0.93448 0.04759 103 13 H 1S -0.00074 -0.02881 -0.03632 0.07103 -0.02457 104 2S 0.04330 -0.42290 -0.30454 0.11204 0.15332 105 14 H 1S 0.00074 0.02878 -0.03632 0.07015 0.02724 106 2S -0.04345 0.42268 -0.30427 0.12021 -0.14920 107 15 C 1S 0.00000 -0.00004 -0.11821 0.00801 0.00015 108 2S -0.00001 0.00007 0.18986 -0.02424 -0.00045 109 2PX -0.00001 0.00011 0.23633 -0.03428 -0.00065 110 2PY -0.02592 -0.03024 0.00003 0.00114 -0.05934 111 2PZ 0.00002 -0.00003 0.00897 0.04427 0.00084 112 3S -0.00004 0.00057 1.61159 -0.09514 -0.00174 113 3PX -0.00005 0.00038 0.92992 -0.05231 -0.00100 114 3PY 0.01412 -0.21547 0.00018 0.00374 -0.20288 115 3PZ 0.00005 -0.00014 -0.10490 0.11774 0.00226 116 4XX 0.00000 0.00000 -0.00115 -0.00293 -0.00005 117 4YY 0.00000 -0.00001 -0.02811 0.00802 0.00015 118 4ZZ 0.00000 0.00001 0.02832 -0.00730 -0.00014 119 4XY -0.00037 0.00227 0.00000 -0.00010 0.00526 120 4XZ 0.00000 0.00000 0.01326 -0.00178 -0.00003 121 4YZ 0.00531 -0.00119 0.00000 -0.00001 0.00037 122 16 C 1S 0.05192 0.00386 0.04852 -0.01512 0.01180 123 2S -0.07147 -0.03033 -0.09892 0.03213 -0.03488 124 2PX 0.05304 -0.04203 0.06706 -0.04215 0.02879 125 2PY 0.01400 0.02039 0.14938 -0.03649 0.03037 126 2PZ 0.14405 -0.00062 0.03273 0.03286 0.03774 127 3S -0.84155 0.21154 -0.67194 0.15866 -0.05236 128 3PX -0.08788 -0.06388 0.07681 0.00309 0.09249 129 3PY 0.06130 0.31899 0.25484 -0.04565 0.19770 130 3PZ 0.42809 0.03401 0.02907 0.02565 0.11278 131 4XX 0.00322 0.00275 0.00242 -0.00306 0.00187 132 4YY 0.01197 0.00214 0.00277 0.00136 -0.00169 133 4ZZ 0.00083 -0.00234 0.00044 -0.00116 -0.00064 134 4XY -0.00185 0.00137 0.01313 -0.00721 0.00059 135 4XZ -0.00346 -0.00008 -0.00095 0.00158 -0.00569 136 4YZ -0.00719 -0.00171 -0.00855 0.00377 -0.00251 137 17 C 1S -0.05190 -0.00384 0.04856 -0.01458 -0.01234 138 2S 0.07144 0.03026 -0.09898 0.03065 0.03602 139 2PX -0.05303 0.04205 0.06703 -0.04090 -0.03037 140 2PY 0.01395 0.02030 -0.14940 0.03533 0.03168 141 2PZ -0.14408 0.00067 0.03285 0.03449 -0.03642 142 3S 0.84132 -0.21186 -0.67227 0.15510 0.05787 143 3PX 0.08795 0.06387 0.07661 0.00640 -0.09241 144 3PY 0.06118 0.31889 -0.25516 0.03841 0.19910 145 3PZ -0.42811 -0.03396 0.02951 0.03078 -0.11164 146 4XX -0.00322 -0.00274 0.00243 -0.00298 -0.00199 147 4YY -0.01198 -0.00214 0.00278 0.00131 0.00174 148 4ZZ -0.00083 0.00234 0.00043 -0.00118 0.00060 149 4XY -0.00185 0.00137 -0.01313 0.00718 0.00086 150 4XZ 0.00345 0.00008 -0.00096 0.00135 0.00574 151 4YZ -0.00719 -0.00171 0.00856 -0.00366 -0.00266 152 18 H 1S 0.00000 0.00003 0.04829 -0.02839 -0.00054 153 2S -0.00004 -0.00004 -0.49738 -0.11685 -0.00227 154 19 H 1S 0.02920 0.00180 -0.02294 0.00229 0.01261 155 2S 0.86415 0.15956 0.59967 -0.09085 0.27029 156 20 H 1S -0.02920 -0.00183 -0.02293 0.00284 -0.01250 157 2S -0.86398 -0.15919 0.60044 -0.07919 -0.27298 158 21 H 1S 0.00000 0.00001 0.04472 -0.00891 -0.00017 159 2S 0.00003 -0.00003 0.01768 0.08202 0.00154 160 22 O 1S 0.00301 -0.00576 0.03326 0.00518 -0.00170 161 2S -0.00956 0.00167 -0.03139 -0.02438 -0.00532 162 2PX -0.00777 -0.03859 0.16268 -0.06576 -0.05344 163 2PY 0.02378 -0.01741 0.21566 -0.02109 -0.01344 164 2PZ 0.04720 0.01208 -0.13278 0.00976 0.03883 165 3S -0.00453 0.11719 -0.53543 -0.00121 0.04992 166 3PX 0.00152 -0.06955 0.31833 -0.08429 -0.08324 167 3PY 0.00397 -0.06771 0.48010 -0.03323 -0.04682 168 3PZ 0.07385 0.01835 -0.23584 0.02412 0.07604 169 4XX -0.00325 -0.00254 0.00767 0.00213 -0.00448 170 4YY -0.00283 0.00025 0.01362 -0.00672 -0.00195 171 4ZZ 0.00685 -0.00602 0.01909 -0.00283 -0.00117 172 4XY -0.00372 0.00213 0.00368 -0.00089 0.00088 173 4XZ -0.00372 0.00093 0.01160 -0.00224 -0.00080 174 4YZ 0.00212 -0.00105 -0.00748 0.00186 -0.00032 175 23 O 1S -0.00303 0.00580 0.03324 0.00512 0.00190 176 2S 0.00958 -0.00172 -0.03139 -0.02460 0.00439 177 2PX 0.00779 0.03869 0.16261 -0.06774 0.05094 178 2PY 0.02381 -0.01760 -0.21565 0.02152 -0.01265 179 2PZ -0.04723 -0.01214 -0.13274 0.01131 -0.03843 180 3S 0.00474 -0.11777 -0.53508 0.00076 -0.04990 181 3PX -0.00146 0.06975 0.31823 -0.08725 0.08003 182 3PY 0.00403 -0.06814 -0.48000 0.03493 -0.04558 183 3PZ -0.07391 -0.01844 -0.23576 0.02704 -0.07510 184 4XX 0.00324 0.00254 0.00766 0.00195 0.00456 185 4YY 0.00282 -0.00024 0.01361 -0.00680 0.00169 186 4ZZ -0.00686 0.00604 0.01908 -0.00286 0.00106 187 4XY -0.00372 0.00212 -0.00368 0.00087 0.00092 188 4XZ 0.00372 -0.00092 0.01160 -0.00228 0.00072 189 4YZ 0.00211 -0.00104 0.00748 -0.00185 -0.00039 61 62 63 64 65 V V V V V Eigenvalues -- 0.24789 0.30577 0.31743 0.32866 0.37585 1 1 C 1S 0.01994 -0.04521 -0.06140 0.01584 0.01481 2 2S -0.01984 0.05053 0.04011 -0.03191 -0.00785 3 2PX 0.03742 -0.06464 0.03426 -0.03048 0.01093 4 2PY 0.06454 -0.19069 0.04318 0.01172 -0.02406 5 2PZ -0.10274 -0.02050 -0.14398 0.04153 0.04374 6 3S -0.47130 1.31522 2.01091 -0.39237 -0.65587 7 3PX 0.21302 -0.24030 0.29180 -0.08924 -0.06455 8 3PY 0.25121 -1.30133 0.74395 0.15853 0.23474 9 3PZ -0.44783 0.07403 -1.18447 0.20544 0.43581 10 4XX -0.00196 0.00435 0.00310 0.00270 0.00744 11 4YY 0.01176 -0.02229 0.00823 0.00181 -0.00672 12 4ZZ -0.00579 0.01554 -0.02129 -0.00651 -0.00175 13 4XY 0.00185 0.00179 -0.01164 -0.00156 0.00107 14 4XZ 0.00624 -0.01613 -0.00158 -0.00121 0.01037 15 4YZ -0.00580 0.00177 0.03135 -0.00043 0.00212 16 2 C 1S -0.01997 0.04513 -0.06145 -0.01578 -0.01482 17 2S 0.01988 -0.05047 0.04018 0.03188 0.00785 18 2PX -0.03751 0.06472 0.03417 0.03041 -0.01094 19 2PY 0.06433 -0.19073 -0.04290 0.01176 -0.02403 20 2PZ 0.10294 0.02030 -0.14399 -0.04142 -0.04373 21 3S 0.47231 -1.31301 2.01220 0.39041 0.65627 22 3PX -0.21354 0.24085 0.29152 0.08893 0.06455 23 3PY 0.25029 -1.30209 -0.74212 0.15933 0.23459 24 3PZ 0.44868 -0.07547 -1.18410 -0.20429 -0.43603 25 4XX 0.00195 -0.00435 0.00310 -0.00270 -0.00744 26 4YY -0.01178 0.02230 0.00821 -0.00182 0.00673 27 4ZZ 0.00582 -0.01557 -0.02128 0.00653 0.00174 28 4XY 0.00184 0.00179 0.01163 -0.00158 0.00108 29 4XZ -0.00625 0.01613 -0.00159 0.00120 -0.01036 30 4YZ -0.00582 0.00174 -0.03135 -0.00040 0.00211 31 3 C 1S -0.02261 0.05274 0.05185 0.01299 0.00627 32 2S 0.02687 -0.06036 -0.04466 0.01098 0.06159 33 2PX 0.01674 -0.16493 0.06297 -0.05351 0.00467 34 2PY 0.02372 -0.03935 -0.12534 0.02932 0.00237 35 2PZ -0.05217 0.02385 -0.22905 -0.01002 0.01480 36 3S 0.62035 -1.30369 -1.51866 -0.39047 -0.48320 37 3PX -0.00371 -0.63296 0.41314 -0.01016 0.00152 38 3PY 0.09939 -0.09491 -0.87531 -0.10768 -0.31439 39 3PZ -0.12190 0.28266 -1.42306 -0.09535 -0.19180 40 4XX 0.00045 0.00790 -0.00036 -0.01061 -0.00651 41 4YY 0.01373 -0.01972 -0.00193 0.00875 0.00471 42 4ZZ -0.01529 0.01836 0.00955 0.00543 0.00785 43 4XY 0.01026 0.00893 -0.00474 -0.01042 0.01102 44 4XZ 0.00452 -0.01094 0.00360 -0.00041 -0.00052 45 4YZ -0.00072 -0.01669 0.01763 0.00294 0.00668 46 4 C 1S 0.01095 -0.01792 0.01192 -0.00336 0.00384 47 2S -0.00009 0.02395 -0.00977 -0.00577 -0.01644 48 2PX 0.12724 -0.09749 0.00806 0.07062 0.00512 49 2PY 0.19883 -0.14029 0.07233 -0.04720 0.02481 50 2PZ 0.18131 0.24947 -0.03195 -0.02269 0.02769 51 3S -0.25337 0.26978 -0.49716 0.19227 0.07188 52 3PX 0.65388 -0.41282 0.11306 0.05734 0.02040 53 3PY 0.71041 -0.52212 0.29510 -0.22139 0.12659 54 3PZ 0.61538 1.00779 0.12858 -0.02517 0.17231 55 4XX 0.00762 0.00338 -0.00197 0.01236 0.00457 56 4YY -0.01258 0.00851 0.01260 0.00219 -0.00102 57 4ZZ 0.01055 -0.01303 -0.01020 -0.01118 0.00075 58 4XY -0.00377 0.00260 0.02351 -0.00267 0.00150 59 4XZ -0.00332 0.01072 0.00382 0.00301 -0.00017 60 4YZ -0.00447 -0.00441 -0.00493 0.00143 0.00077 61 5 C 1S -0.01086 0.01794 0.01191 0.00335 -0.00384 62 2S 0.00002 -0.02396 -0.00977 0.00581 0.01644 63 2PX -0.12696 0.09753 0.00799 -0.07069 -0.00512 64 2PY 0.19885 -0.14032 -0.07212 -0.04720 0.02481 65 2PZ -0.18138 -0.24952 -0.03165 0.02265 -0.02768 66 3S 0.25150 -0.27055 -0.49710 -0.19187 -0.07205 67 3PX -0.65245 0.41313 0.11285 -0.05751 -0.02033 68 3PY 0.71023 -0.52225 -0.29446 -0.22110 0.12656 69 3PZ -0.61635 -1.00771 0.12992 0.02494 -0.17226 70 4XX -0.00761 -0.00337 -0.00197 -0.01236 -0.00458 71 4YY 0.01257 -0.00849 0.01262 -0.00219 0.00102 72 4ZZ -0.01054 0.01301 -0.01022 0.01119 -0.00075 73 4XY -0.00379 0.00256 -0.02351 -0.00266 0.00149 74 4XZ 0.00328 -0.01072 0.00383 -0.00302 0.00017 75 4YZ -0.00444 -0.00441 0.00493 0.00141 0.00077 76 6 C 1S 0.02257 -0.05268 0.05191 -0.01304 -0.00626 77 2S -0.02682 0.06031 -0.04470 -0.01091 -0.06161 78 2PX -0.01649 0.16506 0.06284 0.05344 -0.00466 79 2PY 0.02323 -0.03920 0.12543 0.02922 0.00237 80 2PZ 0.05190 -0.02407 -0.22902 0.01029 -0.01487 81 3S -0.61970 1.30194 -1.52037 0.39196 0.48286 82 3PX 0.00482 0.63359 0.41241 0.00985 -0.00136 83 3PY 0.09718 -0.09389 0.87573 -0.10851 -0.31429 84 3PZ 0.12083 -0.28413 -1.42302 0.09669 0.19153 85 4XX -0.00045 -0.00791 -0.00034 0.01061 0.00651 86 4YY -0.01374 0.01972 -0.00196 -0.00875 -0.00471 87 4ZZ 0.01529 -0.01834 0.00957 -0.00543 -0.00785 88 4XY 0.01028 0.00893 0.00472 -0.01042 0.01102 89 4XZ -0.00452 0.01095 0.00359 0.00041 0.00053 90 4YZ -0.00073 -0.01670 -0.01762 0.00295 0.00668 91 7 H 1S -0.02289 0.06795 0.08765 0.00281 -0.02644 92 2S 0.45908 0.17261 0.19508 -0.12665 -0.18602 93 8 H 1S 0.02297 -0.06787 0.08773 -0.00289 0.02646 94 2S -0.46064 -0.17238 0.19515 0.12651 0.18603 95 9 H 1S 0.06995 -0.07950 -0.02793 0.03991 0.00380 96 2S 0.00869 0.10497 -0.41947 0.12483 -0.15018 97 10 H 1S -0.00580 0.01380 -0.04457 0.02868 0.01231 98 2S -0.47087 -0.15878 0.07171 -0.25756 -0.02313 99 11 H 1S 0.00572 -0.01389 -0.04456 -0.02865 -0.01234 100 2S 0.47054 0.15902 0.07131 0.25762 0.02318 101 12 H 1S -0.06993 0.07946 -0.02808 -0.03988 -0.00381 102 2S -0.00644 -0.10531 -0.41953 -0.12453 0.15021 103 13 H 1S -0.06270 0.00502 -0.03236 0.04679 -0.00194 104 2S -1.30603 -0.62444 0.18567 0.23497 -0.19370 105 14 H 1S 0.06261 -0.00501 -0.03234 -0.04673 0.00194 106 2S 1.30611 0.62472 0.18464 -0.23526 0.19379 107 15 C 1S 0.00001 0.00000 -0.00291 0.00000 0.00000 108 2S -0.00001 -0.00001 -0.00490 0.00002 0.00000 109 2PX 0.00000 -0.00001 0.00338 0.00001 0.00000 110 2PY 0.02137 -0.00191 -0.00002 -0.03258 -0.34540 111 2PZ -0.00002 -0.00001 -0.00928 0.00000 0.00000 112 3S -0.00011 0.00004 0.02548 -0.00011 -0.00003 113 3PX -0.00006 0.00004 0.04982 -0.00008 -0.00001 114 3PY -0.08074 -0.01687 -0.00045 -0.94186 0.13279 115 3PZ -0.00007 -0.00003 -0.02528 0.00007 -0.00004 116 4XX 0.00000 0.00000 -0.00108 0.00000 0.00000 117 4YY 0.00000 0.00000 -0.00498 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00101 0.00000 0.00000 119 4XY 0.00121 -0.00072 0.00001 0.01231 0.02169 120 4XZ 0.00000 0.00000 0.00178 0.00000 0.00000 121 4YZ -0.00467 0.00091 0.00000 0.00450 -0.00611 122 16 C 1S -0.04397 -0.01575 -0.00554 -0.01645 0.10928 123 2S 0.08044 0.02067 0.02749 -0.02447 -0.10567 124 2PX -0.05162 -0.03570 -0.00330 0.14076 0.11453 125 2PY 0.00200 0.01251 0.01347 0.23688 -0.16476 126 2PZ -0.11187 -0.08274 -0.03869 -0.09512 -0.24877 127 3S 0.76722 0.31133 0.13479 1.23595 -2.60517 128 3PX 0.10675 0.13950 0.05322 0.67955 1.08475 129 3PY 0.16408 0.05961 -0.08578 1.77557 -1.84320 130 3PZ -0.44620 -0.23760 -0.00795 -0.36205 -1.04332 131 4XX -0.00363 -0.00040 0.00157 0.00172 -0.01135 132 4YY -0.00764 -0.00532 0.00592 -0.02372 0.02631 133 4ZZ 0.00130 -0.00168 -0.00283 0.00712 -0.00870 134 4XY 0.00037 -0.00089 -0.00608 -0.00492 0.00248 135 4XZ 0.00695 0.00197 -0.00532 -0.01626 -0.01081 136 4YZ 0.00413 0.00114 -0.00177 -0.00045 0.00496 137 17 C 1S 0.04395 0.01572 -0.00553 0.01646 -0.10929 138 2S -0.08044 -0.02061 0.02753 0.02446 0.10567 139 2PX 0.05160 0.03566 -0.00347 -0.14070 -0.11454 140 2PY 0.00209 0.01256 -0.01322 0.23686 -0.16472 141 2PZ 0.11183 0.08272 -0.03873 0.09514 0.24878 142 3S -0.76679 -0.31091 0.13364 -1.23620 2.60535 143 3PX -0.10680 -0.13945 0.05285 -0.67953 -1.08492 144 3PY 0.16429 0.05984 0.08768 1.77550 -1.84308 145 3PZ 0.44608 0.23758 -0.00800 0.36209 1.04335 146 4XX 0.00363 0.00040 0.00157 -0.00173 0.01134 147 4YY 0.00763 0.00533 0.00594 0.02372 -0.02631 148 4ZZ -0.00130 0.00168 -0.00284 -0.00711 0.00870 149 4XY 0.00037 -0.00088 0.00608 -0.00492 0.00248 150 4XZ -0.00694 -0.00197 -0.00530 0.01626 0.01081 151 4YZ 0.00414 0.00114 0.00177 -0.00045 0.00496 152 18 H 1S 0.00001 -0.00001 0.00406 0.00000 0.00000 153 2S 0.00012 0.00002 0.02603 -0.00002 0.00004 154 19 H 1S -0.03620 -0.02345 0.00055 0.04911 0.07988 155 2S -0.69441 -0.35928 -0.21775 0.30160 -1.11720 156 20 H 1S 0.03615 0.02343 0.00047 -0.04908 -0.07988 157 2S 0.69390 0.35877 -0.21864 -0.30125 1.11706 158 21 H 1S -0.00001 0.00001 0.00936 -0.00001 -0.00001 159 2S -0.00004 -0.00002 0.00360 0.00004 -0.00001 160 22 O 1S -0.00148 0.00157 0.00071 0.02051 0.03944 161 2S 0.01866 0.01698 -0.00105 -0.05546 -0.02452 162 2PX 0.00886 0.00540 0.00406 -0.21011 -0.19611 163 2PY -0.03113 0.00191 0.01641 -0.07454 0.00619 164 2PZ -0.03823 -0.00242 -0.01070 0.13827 0.12039 165 3S -0.05968 -0.10221 -0.02475 -0.19561 -0.93444 166 3PX -0.05487 -0.04175 -0.00484 -0.50968 -0.38665 167 3PY -0.02179 -0.00084 -0.00427 -0.20644 0.29357 168 3PZ -0.02745 0.00812 -0.00091 0.33749 0.26324 169 4XX 0.00186 0.00650 -0.00258 -0.00338 0.01617 170 4YY 0.00868 0.00745 0.00171 0.00974 0.00150 171 4ZZ -0.00262 0.00356 0.00178 -0.00278 0.02686 172 4XY 0.00533 -0.00118 -0.00084 0.02203 -0.02847 173 4XZ 0.00537 0.00133 0.00106 -0.00176 0.01163 174 4YZ -0.00365 -0.00513 0.00050 -0.01349 0.00894 175 23 O 1S 0.00148 -0.00156 0.00070 -0.02052 -0.03943 176 2S -0.01865 -0.01699 -0.00098 0.05547 0.02451 177 2PX -0.00885 -0.00542 0.00425 0.21013 0.19609 178 2PY -0.03111 0.00188 -0.01649 -0.07454 0.00619 179 2PZ 0.03830 0.00245 -0.01083 -0.13828 -0.12038 180 3S 0.05965 0.10208 -0.02478 0.19573 0.93435 181 3PX 0.05484 0.04169 -0.00444 0.50966 0.38660 182 3PY -0.02174 -0.00085 0.00403 -0.20642 0.29357 183 3PZ 0.02755 -0.00807 -0.00121 -0.33752 -0.26320 184 4XX -0.00186 -0.00650 -0.00256 0.00338 -0.01617 185 4YY -0.00868 -0.00745 0.00171 -0.00974 -0.00150 186 4ZZ 0.00263 -0.00356 0.00178 0.00277 -0.02686 187 4XY 0.00533 -0.00117 0.00086 0.02203 -0.02847 188 4XZ -0.00538 -0.00134 0.00107 0.00176 -0.01163 189 4YZ -0.00365 -0.00513 -0.00051 -0.01348 0.00894 66 67 68 69 70 V V V V V Eigenvalues -- 0.43552 0.47078 0.48268 0.48732 0.50574 1 1 C 1S -0.09086 -0.00821 -0.03935 -0.01122 -0.00341 2 2S 0.02613 -0.05814 0.01489 -0.16091 -0.30059 3 2PX 0.08713 0.17992 0.01961 0.17620 -0.01676 4 2PY -0.17876 -0.04540 0.21623 0.25556 -0.10609 5 2PZ -0.06275 0.12372 -0.19485 -0.06995 0.17616 6 3S 3.40752 0.14614 1.77291 0.41826 0.32158 7 3PX 0.60522 -0.14833 0.49487 -0.20040 0.03197 8 3PY -2.40429 0.15955 1.52096 -0.30248 0.17420 9 3PZ -1.28368 -0.14639 -2.38719 0.03521 -0.18713 10 4XX 0.00366 0.00116 0.00033 0.00930 0.00716 11 4YY -0.01033 0.00333 0.02144 -0.05328 -0.02523 12 4ZZ 0.00674 -0.02074 -0.01183 0.00063 -0.04693 13 4XY 0.00265 -0.00773 0.00232 0.00505 -0.00580 14 4XZ -0.00371 0.00284 -0.00767 0.00929 0.02641 15 4YZ -0.01068 0.01671 -0.00624 -0.02105 0.00616 16 2 C 1S 0.09086 -0.00823 0.03932 -0.01131 -0.00342 17 2S -0.02620 -0.05811 -0.01527 -0.16084 -0.30059 18 2PX -0.08717 0.17992 -0.01906 0.17625 -0.01684 19 2PY -0.17884 0.04507 0.21574 -0.25597 0.10612 20 2PZ 0.06271 0.12345 0.19488 -0.07041 0.17614 21 3S -3.40740 0.14738 -1.77227 0.42236 0.32188 22 3PX -0.60467 -0.14787 -0.49580 -0.19926 0.03211 23 3PY -2.40443 -0.16237 1.52128 0.29978 -0.17384 24 3PZ 1.28351 -0.14912 2.38743 0.03017 -0.18719 25 4XX -0.00365 0.00115 -0.00031 0.00930 0.00716 26 4YY 0.01031 0.00337 -0.02154 -0.05324 -0.02523 27 4ZZ -0.00674 -0.02075 0.01181 0.00061 -0.04692 28 4XY 0.00265 0.00772 0.00231 -0.00504 0.00581 29 4XZ 0.00371 0.00283 0.00768 0.00926 0.02641 30 4YZ -0.01067 -0.01670 -0.00621 0.02107 -0.00615 31 3 C 1S -0.07625 0.00679 -0.04851 0.01042 -0.00189 32 2S 0.06359 -0.11351 -0.00605 0.03890 -0.02984 33 2PX 0.08872 0.10284 -0.12978 -0.14255 0.01774 34 2PY 0.12642 -0.06459 0.06709 0.04976 0.03007 35 2PZ -0.16753 -0.08951 0.11068 0.09107 -0.30092 36 3S 2.15779 -0.01220 2.35256 -0.28130 -0.19101 37 3PX 0.72247 -0.04321 -0.78398 0.34914 -0.10202 38 3PY 1.79913 0.04473 1.08163 -0.25159 -0.14273 39 3PZ -0.25973 0.15548 2.28336 -0.26919 0.48220 40 4XX -0.00391 -0.01019 0.01326 -0.00329 0.02658 41 4YY -0.00238 0.00729 0.00984 -0.00008 -0.00479 42 4ZZ 0.01307 -0.00745 -0.02338 0.01637 -0.01567 43 4XY -0.00538 -0.00749 0.00468 -0.01587 0.01494 44 4XZ -0.00925 0.01511 -0.01105 0.01680 0.00324 45 4YZ -0.01643 -0.01781 -0.01280 0.02506 -0.02606 46 4 C 1S 0.05513 -0.00113 0.01133 0.00268 0.00001 47 2S 0.01998 -0.05976 -0.00346 -0.03138 -0.02590 48 2PX 0.10086 0.13104 -0.11092 0.09601 -0.10955 49 2PY 0.03744 -0.13579 -0.20410 0.18421 -0.18490 50 2PZ -0.04934 0.07607 0.06172 -0.08309 -0.07401 51 3S -1.77131 0.12250 -0.10740 -0.00953 0.18526 52 3PX 1.19932 -0.12323 -0.31850 -0.10191 0.06912 53 3PY -0.28938 0.11979 -1.16084 -0.16021 0.20102 54 3PZ -1.29979 -0.12824 -0.01349 0.13431 0.09861 55 4XX 0.01213 0.02860 -0.02010 -0.00497 -0.00666 56 4YY -0.00251 -0.02827 0.00832 0.02648 -0.03810 57 4ZZ -0.00422 -0.01174 0.01225 -0.02127 0.04463 58 4XY -0.00208 -0.01469 -0.00867 -0.00408 0.02390 59 4XZ -0.02780 0.00252 -0.00734 0.01479 -0.02428 60 4YZ -0.00111 -0.01623 0.00117 0.00476 0.00336 61 5 C 1S -0.05513 -0.00113 -0.01133 0.00271 0.00002 62 2S -0.01996 -0.05974 0.00331 -0.03142 -0.02589 63 2PX -0.10091 0.13081 0.11129 0.09585 -0.10952 64 2PY 0.03742 0.13591 -0.20412 -0.18373 0.18495 65 2PZ 0.04925 0.07627 -0.06188 -0.08302 -0.07397 66 3S 1.77131 0.12269 0.10769 -0.00983 0.18508 67 3PX -1.19960 -0.12391 0.31809 -0.10248 0.06932 68 3PY -0.28969 -0.11825 -1.16080 0.16255 -0.20115 69 3PZ 1.29945 -0.12784 0.01341 0.13413 0.09835 70 4XX -0.01216 0.02856 0.02015 -0.00502 -0.00666 71 4YY 0.00252 -0.02828 -0.00834 0.02650 -0.03809 72 4ZZ 0.00426 -0.01170 -0.01230 -0.02124 0.04462 73 4XY -0.00208 0.01469 -0.00866 0.00410 -0.02389 74 4XZ 0.02779 0.00253 0.00739 0.01477 -0.02432 75 4YZ -0.00110 0.01623 0.00117 -0.00474 -0.00338 76 6 C 1S 0.07624 0.00675 0.04854 0.01031 -0.00190 77 2S -0.06354 -0.11359 0.00606 0.03890 -0.02976 78 2PX -0.08883 0.10264 0.12971 -0.14282 0.01787 79 2PY 0.12634 0.06461 0.06705 -0.04996 -0.03006 80 2PZ 0.16751 -0.08931 -0.11048 0.09120 -0.30095 81 3S -2.15790 -0.00963 -2.35292 -0.27629 -0.19085 82 3PX -0.72278 -0.04452 0.78451 0.34768 -0.10204 83 3PY 1.79905 -0.04568 1.08235 0.24920 0.14247 84 3PZ 0.25971 0.15860 -2.28332 -0.26441 0.48205 85 4XX 0.00392 -0.01018 -0.01329 -0.00327 0.02659 86 4YY 0.00238 0.00730 -0.00983 -0.00005 -0.00479 87 4ZZ -0.01307 -0.00748 0.02343 0.01632 -0.01566 88 4XY -0.00539 0.00747 0.00471 0.01587 -0.01495 89 4XZ 0.00925 0.01511 0.01111 0.01679 0.00323 90 4YZ -0.01644 0.01783 -0.01282 -0.02503 0.02606 91 7 H 1S -0.04303 -0.00054 -0.03519 -0.10834 -0.10303 92 2S 0.99324 -0.08114 0.48789 -0.03018 -0.04175 93 8 H 1S 0.04302 -0.00055 0.03493 -0.10837 -0.10304 94 2S -0.99326 -0.08082 -0.48808 -0.02896 -0.04163 95 9 H 1S -0.08707 0.05093 0.03841 -0.01641 -0.04425 96 2S 0.73448 0.00393 0.27722 -0.04378 -0.05330 97 10 H 1S -0.04493 0.11390 -0.06249 0.00749 -0.11357 98 2S -0.28597 -0.09342 0.03027 -0.03077 0.04429 99 11 H 1S 0.04496 0.11381 0.06270 0.00736 -0.11361 100 2S 0.28596 -0.09326 -0.03050 -0.03077 0.04426 101 12 H 1S 0.08706 0.05101 -0.03835 -0.01636 -0.04423 102 2S -0.73447 0.00403 -0.27727 -0.04307 -0.05321 103 13 H 1S 0.06893 -0.07651 -0.05936 -0.02483 0.12948 104 2S 0.25753 -0.03263 0.21476 0.05767 -0.04959 105 14 H 1S -0.06896 -0.07668 0.05926 -0.02492 0.12949 106 2S -0.25754 -0.03262 -0.21478 0.05816 -0.04955 107 15 C 1S 0.00000 0.00507 0.00001 0.00297 0.01419 108 2S 0.00002 -0.28767 -0.00045 -0.24097 -0.11622 109 2PX 0.00000 -0.37667 -0.00076 -0.46272 -0.23505 110 2PY -0.07965 0.00015 -0.21608 0.00025 0.00006 111 2PZ -0.00004 0.16368 0.00007 -0.04645 -0.07762 112 3S -0.00008 0.77677 0.00111 0.56237 0.14373 113 3PX -0.00003 0.81087 0.00169 1.06146 0.33963 114 3PY 0.00702 -0.00026 0.25587 -0.00034 -0.00010 115 3PZ 0.00011 -0.35854 -0.00011 0.13594 0.27212 116 4XX 0.00001 -0.02731 -0.00001 0.00530 0.01894 117 4YY 0.00000 0.04092 0.00005 0.01632 0.01109 118 4ZZ 0.00000 -0.00172 -0.00003 -0.02062 -0.01368 119 4XY 0.00517 0.00000 0.01082 -0.00001 0.00000 120 4XZ 0.00000 0.00233 0.00004 0.03194 0.00196 121 4YZ -0.00291 0.00000 0.00304 0.00000 0.00000 122 16 C 1S 0.01375 -0.00814 0.01267 0.00984 0.01873 123 2S -0.03207 -0.19198 -0.08241 0.04579 -0.10561 124 2PX 0.05430 -0.08914 0.13640 -0.15325 0.04662 125 2PY 0.01523 -0.31212 0.03304 0.03241 0.15503 126 2PZ -0.00722 0.19958 -0.03012 -0.18392 -0.25127 127 3S -0.22185 0.04038 0.02821 -0.00070 0.07834 128 3PX -0.07275 0.10072 -0.13390 0.26888 -0.00637 129 3PY -0.00514 0.39998 0.15582 -0.11784 -0.13878 130 3PZ 0.00633 -0.28634 0.04603 0.14185 0.28007 131 4XX -0.00093 0.01307 -0.01042 0.01254 -0.01140 132 4YY -0.00050 -0.06762 -0.00209 0.00047 -0.00392 133 4ZZ 0.00005 0.01000 0.00935 0.00675 0.01966 134 4XY 0.00125 0.00022 0.00382 -0.00751 0.01783 135 4XZ -0.00357 0.03392 -0.00250 -0.01447 -0.01265 136 4YZ -0.00073 0.00280 -0.00339 0.01021 -0.00185 137 17 C 1S -0.01374 -0.00813 -0.01266 0.00985 0.01874 138 2S 0.03214 -0.19202 0.08230 0.04559 -0.10562 139 2PX -0.05426 -0.08908 -0.13682 -0.15297 0.04675 140 2PY 0.01508 0.31218 0.03331 -0.03253 -0.15502 141 2PZ 0.00706 0.19952 0.03001 -0.18398 -0.25123 142 3S 0.22181 0.04013 -0.02820 -0.00023 0.07815 143 3PX 0.07281 0.10072 0.13462 0.26849 -0.00661 144 3PY -0.00498 -0.39985 0.15563 0.11730 0.13889 145 3PZ -0.00620 -0.28647 -0.04615 0.14216 0.28006 146 4XX 0.00092 0.01305 0.01046 0.01253 -0.01139 147 4YY 0.00053 -0.06761 0.00201 0.00045 -0.00392 148 4ZZ -0.00005 0.01000 -0.00933 0.00678 0.01967 149 4XY 0.00125 -0.00023 0.00384 0.00750 -0.01783 150 4XZ 0.00355 0.03393 0.00251 -0.01447 -0.01265 151 4YZ -0.00073 -0.00280 -0.00341 -0.01020 0.00185 152 18 H 1S -0.00002 0.03607 -0.00005 -0.06194 -0.02969 153 2S -0.00003 0.02049 -0.00001 -0.03631 -0.12335 154 19 H 1S 0.02031 -0.12547 0.04236 0.08163 0.11493 155 2S 0.14678 0.00102 0.22657 -0.14852 0.09044 156 20 H 1S -0.02023 -0.12546 -0.04238 0.08170 0.11497 157 2S -0.14679 0.00100 -0.22689 -0.14787 0.09046 158 21 H 1S 0.00002 -0.00256 0.00021 0.19722 0.08026 159 2S 0.00003 0.02734 0.00023 0.20376 0.12785 160 22 O 1S 0.00431 0.01239 0.00557 -0.00026 -0.00861 161 2S -0.03213 -0.00221 -0.01287 0.08491 0.06226 162 2PX -0.06333 -0.10439 -0.05513 -0.05974 -0.02802 163 2PY -0.01036 -0.06613 -0.01707 -0.04704 -0.10928 164 2PZ 0.00573 0.02803 0.03811 -0.08030 -0.14353 165 3S 0.00766 -0.31738 -0.07977 -0.41182 -0.20968 166 3PX -0.03932 0.07203 -0.01406 -0.03377 -0.02316 167 3PY -0.00051 0.28062 0.00153 0.14220 0.05493 168 3PZ 0.02359 0.03023 0.01570 -0.09144 -0.03179 169 4XX -0.00494 0.03484 -0.00563 0.01421 -0.00662 170 4YY -0.01061 -0.06146 -0.00721 -0.01549 -0.00578 171 4ZZ -0.00236 0.03795 0.01312 0.04759 0.01191 172 4XY -0.00460 -0.02821 -0.02224 -0.02599 -0.00350 173 4XZ 0.00106 0.00410 -0.00736 0.01173 0.03732 174 4YZ 0.00453 0.01167 0.01165 0.00594 -0.00326 175 23 O 1S -0.00432 0.01240 -0.00556 -0.00025 -0.00861 176 2S 0.03217 -0.00218 0.01306 0.08487 0.06226 177 2PX 0.06335 -0.10439 0.05487 -0.05987 -0.02805 178 2PY -0.01036 0.06616 -0.01686 0.04709 0.10928 179 2PZ -0.00579 0.02804 -0.03824 -0.08024 -0.14350 180 3S -0.00759 -0.31765 0.07849 -0.41186 -0.20970 181 3PX 0.03930 0.07203 0.01410 -0.03373 -0.02314 182 3PY -0.00042 -0.28068 0.00088 -0.14217 -0.05495 183 3PZ -0.02365 0.03024 -0.01586 -0.09142 -0.03182 184 4XX 0.00493 0.03484 0.00571 0.01419 -0.00662 185 4YY 0.01063 -0.06146 0.00710 -0.01552 -0.00578 186 4ZZ 0.00235 0.03797 -0.01297 0.04762 0.01192 187 4XY -0.00460 0.02824 -0.02215 0.02604 0.00352 188 4XZ -0.00106 0.00410 0.00739 0.01171 0.03731 189 4YZ 0.00453 -0.01168 0.01162 -0.00596 0.00326 71 72 73 74 75 V V V V V Eigenvalues -- 0.53041 0.53411 0.54683 0.57017 0.57365 1 1 C 1S -0.00563 0.00199 0.00158 -0.01620 -0.03644 2 2S 0.24056 0.12017 -0.02482 0.08089 -0.12759 3 2PX 0.24246 0.12658 0.08504 0.17285 -0.16669 4 2PY -0.09164 -0.12644 -0.01586 0.25002 -0.29947 5 2PZ -0.05651 0.02622 0.08682 -0.04473 0.04128 6 3S -0.30132 -0.10667 -0.15463 -0.03281 0.75090 7 3PX -0.16702 -0.13476 -0.20824 -0.08671 0.26211 8 3PY 0.12946 0.17908 -0.16466 -0.26604 0.29155 9 3PZ 0.14552 -0.02269 0.23857 -0.02369 -0.61138 10 4XX -0.00140 -0.00624 -0.00006 0.00769 0.02762 11 4YY 0.04615 0.03428 -0.00230 -0.01854 -0.06989 12 4ZZ -0.01635 0.00040 -0.00636 0.00425 -0.01067 13 4XY -0.00380 -0.00183 0.00230 -0.02933 -0.00349 14 4XZ 0.00867 0.01229 -0.00539 -0.01516 0.02865 15 4YZ -0.03571 -0.00747 0.00001 0.03008 0.00750 16 2 C 1S -0.00563 0.00198 -0.00158 -0.01609 0.03648 17 2S 0.24057 0.12022 0.02493 0.08115 0.12725 18 2PX 0.24251 0.12667 -0.08488 0.17297 0.16636 19 2PY 0.09165 0.12644 -0.01582 -0.25063 -0.29885 20 2PZ -0.05650 0.02621 -0.08681 -0.04492 -0.04114 21 3S -0.30129 -0.10639 0.15449 -0.03504 -0.75109 22 3PX -0.16703 -0.13467 0.20813 -0.08728 -0.26202 23 3PY -0.12950 -0.17913 -0.16471 0.26684 0.29080 24 3PZ 0.14544 -0.02297 -0.23854 -0.02158 0.61162 25 4XX -0.00141 -0.00623 0.00006 0.00760 -0.02764 26 4YY 0.04615 0.03429 0.00232 -0.01837 0.06992 27 4ZZ -0.01635 0.00040 0.00635 0.00430 0.01063 28 4XY 0.00379 0.00182 0.00231 0.02934 -0.00357 29 4XZ 0.00866 0.01228 0.00540 -0.01521 -0.02858 30 4YZ 0.03572 0.00748 0.00002 -0.03007 0.00754 31 3 C 1S 0.00180 0.00641 0.01238 0.03623 0.00185 32 2S 0.08217 0.08039 -0.01304 -0.00520 0.09625 33 2PX 0.14744 -0.04219 -0.06970 0.05086 0.06586 34 2PY 0.00082 0.05711 -0.00178 -0.18362 -0.07613 35 2PZ 0.09214 -0.06540 -0.01909 0.08097 0.32997 36 3S 0.22425 -0.11396 -0.40044 0.12353 0.98699 37 3PX -0.20487 0.20562 0.15658 -0.10522 -0.16701 38 3PY 0.25372 -0.02814 -0.21101 0.22060 0.74829 39 3PZ -0.09935 0.20480 -0.23150 -0.34069 -0.27220 40 4XX 0.01060 0.00343 -0.00585 -0.03072 -0.03509 41 4YY -0.03743 0.00010 0.00460 0.05800 0.03431 42 4ZZ 0.04558 0.02359 0.00110 0.01569 0.03989 43 4XY 0.02721 0.00447 -0.01740 0.03785 0.04093 44 4XZ -0.03811 -0.01296 0.00014 -0.04592 -0.04315 45 4YZ -0.00369 -0.02368 0.00347 0.01376 -0.00832 46 4 C 1S -0.00372 -0.00175 -0.00776 -0.00968 -0.00363 47 2S 0.16906 0.03750 0.02050 0.09842 0.18350 48 2PX -0.24013 0.03415 0.04979 -0.27620 -0.23604 49 2PY 0.06787 -0.12046 0.04399 -0.26239 0.02377 50 2PZ 0.31630 0.21561 -0.03896 0.08093 0.24405 51 3S -0.22598 -0.07122 0.06315 -0.36010 -0.84359 52 3PX 0.27784 -0.08003 -0.11519 0.36372 0.57215 53 3PY -0.08992 0.17348 0.08170 0.35799 -0.36848 54 3PZ -0.34717 -0.29541 0.08849 -0.02555 -0.64007 55 4XX 0.00590 0.04766 0.01011 0.00010 0.01469 56 4YY 0.03994 -0.01691 -0.00313 -0.02776 -0.00229 57 4ZZ -0.01977 -0.02364 -0.00548 0.01840 -0.00927 58 4XY 0.00556 -0.01682 0.00018 -0.01248 -0.00696 59 4XZ -0.02070 0.00018 0.00984 0.00233 0.00231 60 4YZ -0.01693 -0.03139 0.00036 0.03902 0.00751 61 5 C 1S -0.00372 -0.00175 0.00776 -0.00966 0.00366 62 2S 0.16904 0.03748 -0.02041 0.09789 -0.18370 63 2PX -0.24023 0.03422 -0.04991 -0.27587 0.23667 64 2PY -0.06795 0.12032 0.04398 0.26261 0.02292 65 2PZ 0.31613 0.21559 0.03916 0.08041 -0.24407 66 3S -0.22596 -0.07126 -0.06327 -0.35782 0.84461 67 3PX 0.27786 -0.08018 0.11538 0.36276 -0.57300 68 3PY 0.09011 -0.17325 0.08175 -0.35932 -0.36722 69 3PZ -0.34697 -0.29553 -0.08872 -0.02415 0.63960 70 4XX 0.00593 0.04767 -0.01009 0.00004 -0.01473 71 4YY 0.03993 -0.01694 0.00314 -0.02772 0.00241 72 4ZZ -0.01980 -0.02363 0.00546 0.01839 0.00922 73 4XY -0.00555 0.01682 0.00019 0.01245 -0.00697 74 4XZ -0.02067 0.00022 -0.00986 0.00230 -0.00236 75 4YZ 0.01695 0.03139 0.00037 -0.03902 0.00757 76 6 C 1S 0.00180 0.00640 -0.01238 0.03623 -0.00194 77 2S 0.08210 0.08037 0.01309 -0.00548 -0.09631 78 2PX 0.14730 -0.04234 0.06971 0.05107 -0.06604 79 2PY -0.00082 -0.05714 -0.00174 0.18356 -0.07633 80 2PZ 0.09213 -0.06541 0.01911 0.08020 -0.33034 81 3S 0.22430 -0.11380 0.40055 0.12105 -0.98698 82 3PX -0.20473 0.20590 -0.15655 -0.10524 0.16715 83 3PY -0.25374 0.02802 -0.21128 -0.21880 0.74805 84 3PZ -0.09928 0.20517 0.23148 -0.34065 0.27348 85 4XX 0.01061 0.00343 0.00586 -0.03062 0.03513 86 4YY -0.03745 0.00008 -0.00461 0.05790 -0.03440 87 4ZZ 0.04556 0.02358 -0.00108 0.01559 -0.03994 88 4XY -0.02719 -0.00446 -0.01741 -0.03780 0.04104 89 4XZ -0.03811 -0.01295 -0.00016 -0.04584 0.04325 90 4YZ 0.00367 0.02368 0.00348 -0.01379 -0.00827 91 7 H 1S -0.12802 -0.05357 -0.01343 0.12726 -0.16225 92 2S 0.09598 0.02628 -0.10860 -0.04040 0.09917 93 8 H 1S -0.12801 -0.05358 0.01338 0.12770 0.16197 94 2S 0.09601 0.02639 0.10861 -0.04083 -0.09917 95 9 H 1S -0.12423 -0.02821 0.01479 0.33780 0.17921 96 2S 0.21051 0.08978 -0.04627 -0.05226 0.22165 97 10 H 1S -0.01779 0.14799 0.02513 0.01421 0.05035 98 2S 0.03852 -0.08093 -0.01902 -0.02959 -0.08260 99 11 H 1S -0.01768 0.14803 -0.02512 0.01408 -0.05047 100 2S 0.03850 -0.08096 0.01900 -0.02922 0.08264 101 12 H 1S -0.12426 -0.02825 -0.01478 0.33741 -0.17992 102 2S 0.21050 0.08985 0.04639 -0.05281 -0.22129 103 13 H 1S -0.14589 -0.15803 0.01561 0.11136 0.09398 104 2S 0.08336 0.04390 0.01413 0.02285 0.12905 105 14 H 1S -0.14582 -0.15803 -0.01567 0.11115 -0.09425 106 2S 0.08341 0.04396 -0.01416 0.02253 -0.12928 107 15 C 1S 0.01478 -0.02375 0.00000 -0.00489 0.00000 108 2S -0.12817 0.14527 -0.00001 0.04265 0.00000 109 2PX -0.25220 0.23429 -0.00003 -0.00943 0.00009 110 2PY 0.00011 0.00009 -0.84183 0.00027 0.01971 111 2PZ 0.11902 -0.27318 -0.00005 -0.17866 0.00011 112 3S 0.19908 -0.25638 0.00001 -0.05983 0.00001 113 3PX 0.42850 -0.21451 0.00005 -0.01942 -0.00032 114 3PY -0.00020 -0.00021 1.45703 -0.00048 -0.06889 115 3PZ -0.20461 0.57010 0.00015 0.50295 -0.00027 116 4XX -0.00476 0.01347 0.00001 0.00463 0.00000 117 4YY 0.03155 -0.02825 -0.00001 -0.01605 0.00000 118 4ZZ 0.00020 -0.02570 0.00000 -0.00238 0.00000 119 4XY -0.00001 -0.00001 0.07802 0.00000 0.00728 120 4XZ -0.00648 0.03323 0.00000 0.01473 -0.00003 121 4YZ 0.00000 0.00001 -0.03732 -0.00002 -0.01228 122 16 C 1S 0.01560 -0.00734 -0.05308 0.00444 0.01014 123 2S 0.06333 0.23108 0.12352 0.14768 0.21215 124 2PX 0.21042 -0.38948 -0.16950 0.11866 0.05115 125 2PY 0.15265 0.00972 0.03916 -0.07958 -0.12202 126 2PZ 0.00122 -0.07386 0.09129 0.01570 0.24508 127 3S 0.00938 -0.29957 1.13730 -0.45092 -0.77768 128 3PX -0.16712 0.49291 -0.11941 -0.18163 0.01585 129 3PY -0.29030 0.00596 0.91197 0.28398 -0.03897 130 3PZ -0.11903 0.05464 0.34788 -0.00877 -0.69102 131 4XX 0.00588 -0.01553 -0.01097 -0.02036 -0.00932 132 4YY 0.01915 0.03913 0.00176 0.01238 0.02740 133 4ZZ 0.00676 -0.00920 -0.00145 0.03422 0.00808 134 4XY 0.01441 -0.04172 0.01513 0.02007 -0.00519 135 4XZ -0.01462 -0.00764 0.02099 -0.00391 0.00571 136 4YZ -0.01262 0.03252 -0.01287 0.03677 -0.00162 137 17 C 1S 0.01559 -0.00736 0.05308 0.00439 -0.01017 138 2S 0.06330 0.23110 -0.12341 0.14720 -0.21267 139 2PX 0.21032 -0.38977 0.16944 0.11900 -0.05120 140 2PY -0.15266 -0.00964 0.03919 0.07888 -0.12197 141 2PZ 0.00125 -0.07384 -0.09131 0.01503 -0.24519 142 3S 0.00971 -0.29945 -1.13761 -0.44858 0.77867 143 3PX -0.16699 0.49341 0.11958 -0.18291 -0.01588 144 3PY 0.29006 -0.00589 0.91183 -0.28422 -0.03891 145 3PZ -0.11897 0.05474 -0.34792 -0.00705 0.69133 146 4XX 0.00586 -0.01554 0.01096 -0.02031 0.00935 147 4YY 0.01916 0.03912 -0.00176 0.01225 -0.02747 148 4ZZ 0.00675 -0.00922 0.00147 0.03425 -0.00812 149 4XY -0.01441 0.04171 0.01514 -0.02008 -0.00518 150 4XZ -0.01461 -0.00762 -0.02099 -0.00393 -0.00568 151 4YZ 0.01263 -0.03252 -0.01290 -0.03676 -0.00154 152 18 H 1S 0.04538 -0.16925 -0.00003 -0.05857 0.00003 153 2S 0.04762 -0.08217 -0.00007 -0.22653 0.00005 154 19 H 1S -0.02040 0.11921 -0.06593 0.15089 0.02209 155 2S -0.14236 -0.07739 0.44085 0.11671 -0.13753 156 20 H 1S -0.02041 0.11915 0.06603 0.15072 -0.02235 157 2S -0.14224 -0.07740 -0.44084 0.11722 0.13766 158 21 H 1S 0.01027 0.13737 0.00003 0.04851 -0.00012 159 2S 0.06590 0.09251 0.00004 0.11423 -0.00015 160 22 O 1S -0.00684 0.00079 -0.01248 -0.00456 0.00378 161 2S 0.08012 -0.16974 0.09220 -0.00837 -0.00550 162 2PX -0.01596 -0.07257 -0.00408 -0.00789 0.01595 163 2PY -0.15992 0.18259 -0.28459 0.08656 -0.04991 164 2PZ -0.04345 -0.03360 -0.05236 -0.04943 -0.06438 165 3S -0.26523 0.62518 -0.39545 0.15520 -0.27080 166 3PX 0.03665 0.03176 0.30862 0.04009 -0.14025 167 3PY 0.07362 -0.20190 0.03552 -0.04238 0.05915 168 3PZ 0.04968 -0.15976 -0.11012 -0.07096 0.05631 169 4XX 0.01492 -0.04571 -0.02725 0.00294 -0.02929 170 4YY -0.01480 -0.00486 -0.00372 0.00238 0.00242 171 4ZZ 0.01608 -0.05297 0.02123 -0.01115 0.00326 172 4XY -0.00092 -0.00520 -0.06194 -0.00502 0.01650 173 4XZ 0.02734 -0.04387 0.04618 -0.00002 0.02624 174 4YZ -0.00167 0.00884 0.01957 -0.00626 0.00078 175 23 O 1S -0.00684 0.00078 0.01247 -0.00457 -0.00377 176 2S 0.08015 -0.16968 -0.09225 -0.00828 0.00548 177 2PX -0.01595 -0.07252 0.00402 -0.00803 -0.01588 178 2PY 0.15999 -0.18249 -0.28464 -0.08664 -0.04980 179 2PZ -0.04346 -0.03366 0.05233 -0.04920 0.06442 180 3S -0.26539 0.62490 0.39571 0.15590 0.27056 181 3PX 0.03672 0.03188 -0.30856 0.04054 0.14012 182 3PY -0.07364 0.20182 0.03561 0.04257 0.05904 183 3PZ 0.04968 -0.15976 0.11003 -0.07129 -0.05614 184 4XX 0.01491 -0.04572 0.02723 0.00304 0.02927 185 4YY -0.01480 -0.00485 0.00371 0.00238 -0.00242 186 4ZZ 0.01608 -0.05297 -0.02126 -0.01111 -0.00325 187 4XY 0.00093 0.00521 -0.06193 0.00511 0.01648 188 4XZ 0.02735 -0.04384 -0.04619 -0.00013 -0.02622 189 4YZ 0.00167 -0.00884 0.01956 0.00623 0.00078 76 77 78 79 80 V V V V V Eigenvalues -- 0.58250 0.58292 0.60597 0.62645 0.64668 1 1 C 1S 0.00525 0.03430 -0.03173 -0.01267 0.05546 2 2S 0.12999 -0.03221 -0.25531 -0.05690 -0.18085 3 2PX -0.27528 -0.22791 -0.28200 0.07759 -0.04375 4 2PY -0.05202 -0.00543 0.17028 0.15600 0.20113 5 2PZ -0.11050 -0.03355 -0.37527 -0.06254 0.11236 6 3S 0.09126 -0.45972 0.36784 0.53617 0.25875 7 3PX 0.24685 0.02585 0.26718 0.01734 -0.05766 8 3PY 0.07988 -0.24377 -0.10796 -0.23226 -0.45539 9 3PZ -0.02346 0.70371 0.43464 -0.23744 0.19056 10 4XX -0.00695 -0.01980 0.00894 0.02720 -0.03743 11 4YY 0.02003 0.00698 -0.04865 -0.03032 0.04946 12 4ZZ 0.01873 0.03054 -0.06211 -0.00617 0.02545 13 4XY 0.00821 -0.00543 0.03207 0.00824 0.00423 14 4XZ -0.02577 0.00185 0.07267 -0.02848 -0.02730 15 4YZ -0.00018 -0.00214 0.00733 -0.02141 -0.01831 16 2 C 1S 0.00632 -0.03415 -0.03173 -0.01266 -0.05547 17 2S 0.12904 0.03612 -0.25531 -0.05688 0.18074 18 2PX -0.28215 0.21935 -0.28208 0.07775 0.04372 19 2PY 0.05189 -0.00422 -0.17023 -0.15623 0.20104 20 2PZ -0.11160 0.03001 -0.37531 -0.06265 -0.11238 21 3S 0.07692 0.46251 0.36780 0.53636 -0.25873 22 3PX 0.24761 -0.01814 0.26724 0.01725 0.05766 23 3PY -0.07239 -0.24557 0.10793 0.23207 -0.45524 24 3PZ -0.00180 -0.70417 0.43474 -0.23774 -0.19053 25 4XX -0.00757 0.01960 0.00896 0.02718 0.03745 26 4YY 0.02028 -0.00642 -0.04867 -0.03028 -0.04948 27 4ZZ 0.01967 -0.02995 -0.06212 -0.00617 -0.02547 28 4XY -0.00804 -0.00564 -0.03206 -0.00823 0.00425 29 4XZ -0.02571 -0.00266 0.07268 -0.02848 0.02730 30 4YZ 0.00025 -0.00219 -0.00732 0.02141 -0.01834 31 3 C 1S 0.00877 0.00948 0.02908 0.02171 0.02630 32 2S 0.08632 -0.05619 -0.18626 0.03476 -0.02405 33 2PX -0.03300 0.31405 0.00971 0.32409 0.16979 34 2PY 0.08659 -0.13105 -0.06476 0.14505 -0.05269 35 2PZ 0.07245 -0.07002 -0.13892 0.12576 -0.36231 36 3S -0.15165 -0.30304 0.35865 -0.46927 0.01210 37 3PX 0.07920 -0.28460 -0.07154 -0.30970 -0.15366 38 3PY -0.26247 -0.04066 0.04299 -0.97336 0.04429 39 3PZ -0.23341 -0.54359 -0.00879 -0.40680 0.12400 40 4XX -0.00091 0.00085 0.00583 0.01249 -0.01639 41 4YY 0.00445 -0.00999 -0.03165 -0.02121 0.03423 42 4ZZ 0.01247 0.00578 0.03950 0.02514 0.01697 43 4XY 0.02251 0.02102 -0.02104 0.01568 0.01089 44 4XZ -0.01217 -0.00602 -0.05175 0.02292 -0.04421 45 4YZ -0.00268 0.00997 0.01164 0.02274 0.01009 46 4 C 1S -0.00594 0.00308 -0.01173 -0.00305 0.01999 47 2S 0.00984 -0.03713 0.07004 -0.06114 -0.05895 48 2PX -0.01026 -0.09717 -0.13854 0.11834 -0.17768 49 2PY -0.27827 -0.03190 -0.09689 -0.27423 -0.27642 50 2PZ -0.03395 0.05701 0.14591 -0.15844 0.13701 51 3S -0.25036 0.11475 -0.03670 -0.09703 0.37995 52 3PX 0.01701 0.28245 0.27179 -0.31553 0.48861 53 3PY 0.49373 0.35176 0.07044 0.64268 0.55964 54 3PZ 0.10107 -0.11455 -0.24110 0.47743 -0.39482 55 4XX 0.01893 -0.01527 0.00730 0.02498 0.00748 56 4YY -0.05401 0.00709 0.01428 -0.06544 0.03100 57 4ZZ 0.01852 0.00070 -0.01550 0.01609 -0.01498 58 4XY 0.01099 0.00942 0.01495 0.03491 0.00993 59 4XZ 0.01970 -0.01816 -0.00464 0.02933 -0.03332 60 4YZ -0.00116 -0.00668 -0.01440 -0.03398 -0.00649 61 5 C 1S -0.00583 -0.00328 -0.01173 -0.00302 -0.01999 62 2S 0.00847 0.03747 0.07003 -0.06148 0.05893 63 2PX -0.01302 0.09651 -0.13855 0.11865 0.17777 64 2PY 0.27933 -0.02284 0.09683 0.27472 -0.27633 65 2PZ -0.03221 -0.05801 0.14592 -0.15839 -0.13701 66 3S -0.24582 -0.12287 -0.03672 -0.09576 -0.38008 67 3PX 0.02507 -0.28144 0.27196 -0.31651 -0.48885 68 3PY -0.50466 0.33567 -0.07024 -0.64354 0.55943 69 3PZ 0.09772 0.11780 -0.24096 0.47762 0.39479 70 4XX 0.01841 0.01583 0.00731 0.02494 -0.00749 71 4YY -0.05375 -0.00881 0.01427 -0.06541 -0.03102 72 4ZZ 0.01855 -0.00007 -0.01550 0.01611 0.01499 73 4XY -0.01129 0.00911 -0.01495 -0.03494 0.00995 74 4XZ 0.01911 0.01877 -0.00465 0.02931 0.03332 75 4YZ 0.00135 -0.00670 0.01440 0.03396 -0.00649 76 6 C 1S 0.00904 -0.00914 0.02908 0.02169 -0.02629 77 2S 0.08454 0.05873 -0.18623 0.03485 0.02398 78 2PX -0.02323 -0.31485 0.00979 0.32426 -0.16982 79 2PY -0.08260 -0.13344 0.06475 -0.14512 -0.05262 80 2PZ 0.07008 0.07225 -0.13887 0.12565 0.36222 81 3S -0.16117 0.29828 0.35857 -0.46944 -0.01203 82 3PX 0.07025 0.28679 -0.07172 -0.31023 0.15384 83 3PY 0.26393 -0.03264 -0.04298 0.97365 0.04418 84 3PZ -0.24930 0.53576 -0.00889 -0.40586 -0.12382 85 4XX -0.00085 -0.00092 0.00583 0.01252 0.01637 86 4YY 0.00410 0.01021 -0.03164 -0.02123 -0.03420 87 4ZZ 0.01261 -0.00539 0.03949 0.02513 -0.01696 88 4XY -0.02313 0.02026 0.02104 -0.01566 0.01089 89 4XZ -0.01232 0.00559 -0.05175 0.02295 0.04422 90 4YZ 0.00236 0.01002 -0.01165 -0.02276 0.01009 91 7 H 1S 0.05275 0.07981 -0.31623 -0.09197 0.17412 92 2S 0.01996 -0.21859 -0.00293 0.11500 -0.10994 93 8 H 1S 0.05528 -0.07796 -0.31626 -0.09191 -0.17409 94 2S 0.01330 0.21903 -0.00296 0.11512 0.10984 95 9 H 1S 0.04938 0.01878 -0.06014 -0.04091 0.15381 96 2S -0.08831 -0.05417 0.08311 -0.42043 -0.05203 97 10 H 1S 0.04381 -0.00992 -0.09631 0.10364 0.02483 98 2S -0.00772 0.09269 -0.08768 0.14003 -0.04394 99 11 H 1S 0.04343 0.01131 -0.09630 0.10370 -0.02463 100 2S -0.00471 -0.09292 -0.08778 0.14027 0.04394 101 12 H 1S 0.04979 -0.01676 -0.06013 -0.04099 -0.15374 102 2S -0.09001 0.05118 0.08311 -0.42049 0.05200 103 13 H 1S 0.05004 0.00998 -0.15020 0.03705 0.02388 104 2S 0.05754 -0.08741 -0.01941 0.23096 -0.03203 105 14 H 1S 0.05024 -0.00826 -0.15017 0.03695 -0.02394 106 2S 0.05472 0.08926 -0.01948 0.23070 0.03209 107 15 C 1S 0.01339 0.00021 -0.00393 -0.00911 0.00000 108 2S -0.13393 -0.00208 0.01475 0.00605 -0.00002 109 2PX -0.31969 -0.00501 0.04694 0.11439 -0.00001 110 2PY 0.00438 -0.28190 0.00001 -0.00002 0.00411 111 2PZ 0.28010 0.00431 -0.03444 -0.08451 0.00002 112 3S 0.20424 0.00311 0.07411 0.04483 0.00000 113 3PX 1.23005 0.01909 -0.08577 -0.44213 -0.00009 114 3PY -0.00726 0.46372 0.00000 0.00003 -0.04107 115 3PZ -0.95362 -0.01467 0.09754 0.31150 -0.00003 116 4XX -0.02722 -0.00042 -0.00286 0.01226 0.00001 117 4YY 0.03111 0.00048 0.00298 0.02449 0.00000 118 4ZZ 0.03338 0.00052 -0.00041 -0.05075 0.00000 119 4XY -0.00002 0.00163 0.00000 0.00001 0.00913 120 4XZ 0.03157 0.00049 -0.00662 -0.01388 -0.00001 121 4YZ -0.00032 0.02013 0.00000 -0.00001 0.00020 122 16 C 1S 0.01739 -0.01908 -0.01706 -0.00680 0.02229 123 2S 0.29087 -0.05493 -0.03844 -0.11545 0.01565 124 2PX -0.15891 0.40754 -0.01953 -0.05576 -0.07494 125 2PY 0.16621 0.32424 -0.18694 0.12279 -0.33182 126 2PZ 0.14079 -0.13005 0.03313 -0.06754 0.14262 127 3S -0.16563 0.37485 -0.12906 0.36425 0.14485 128 3PX 0.45818 -1.04457 0.00347 -0.00407 0.24981 129 3PY -0.46751 -0.07160 0.39708 -0.31320 0.76162 130 3PZ -0.25199 0.10831 0.04106 -0.04639 -0.13326 131 4XX 0.01725 0.03041 -0.01017 0.01019 -0.04523 132 4YY 0.04938 -0.05263 -0.02621 0.00997 0.06453 133 4ZZ -0.02221 0.02907 -0.00097 -0.03992 -0.00359 134 4XY -0.03357 -0.00129 -0.00222 0.00515 0.00139 135 4XZ -0.02807 -0.00489 0.00234 0.01021 -0.00388 136 4YZ 0.02381 -0.01236 -0.00915 -0.05939 0.00983 137 17 C 1S 0.01678 0.01962 -0.01706 -0.00680 -0.02229 138 2S 0.28884 0.06393 -0.03837 -0.11549 -0.01583 139 2PX -0.14621 -0.41200 -0.01956 -0.05570 0.07505 140 2PY -0.17634 0.31890 0.18694 -0.12288 -0.33195 141 2PZ 0.13644 0.13422 0.03315 -0.06767 -0.14274 142 3S -0.15339 -0.37988 -0.12940 0.36431 -0.14438 143 3PX 0.42545 1.05787 0.00362 -0.00421 -0.25002 144 3PY 0.46959 -0.05713 -0.39700 0.31339 0.76193 145 3PZ -0.24793 -0.11581 0.04072 -0.04627 0.13348 146 4XX 0.01820 -0.02988 -0.01017 0.01021 0.04524 147 4YY 0.04768 0.05415 -0.02621 0.00996 -0.06454 148 4ZZ -0.02130 -0.02971 -0.00096 -0.03993 0.00357 149 4XY 0.03359 -0.00028 0.00222 -0.00514 0.00136 150 4XZ -0.02821 0.00401 0.00235 0.01021 0.00388 151 4YZ -0.02342 -0.01312 0.00915 0.05939 0.00984 152 18 H 1S 0.23736 0.00371 -0.02156 -0.21998 0.00001 153 2S 0.56472 0.00868 -0.08098 -0.10713 -0.00001 154 19 H 1S 0.08158 -0.11147 -0.04663 -0.29999 0.19576 155 2S -0.34704 0.07915 0.19259 -0.04770 0.13949 156 20 H 1S 0.07801 0.11410 -0.04665 -0.30010 -0.19578 157 2S -0.34428 -0.08974 0.19244 -0.04770 -0.13952 158 21 H 1S 0.20350 0.00315 -0.03740 -0.10426 -0.00005 159 2S 0.10940 0.00174 0.00860 -0.05208 -0.00004 160 22 O 1S -0.00069 -0.00090 0.00392 0.00281 0.00559 161 2S 0.14350 0.07752 -0.02417 -0.12867 -0.01190 162 2PX -0.02838 -0.06719 -0.01765 -0.02360 0.08605 163 2PY -0.05474 0.03278 0.03974 -0.12468 -0.05806 164 2PZ 0.11800 0.08547 0.00203 -0.03881 0.05793 165 3S -0.42056 0.11501 0.05899 0.22978 -0.23280 166 3PX 0.02702 0.06940 0.02952 0.00902 -0.13491 167 3PY 0.09490 -0.04761 0.06802 -0.04128 0.00769 168 3PZ -0.04333 -0.16776 -0.01205 0.04075 0.02852 169 4XX 0.04371 0.04200 0.00667 -0.04048 -0.03515 170 4YY 0.01062 0.01318 -0.00891 -0.03628 0.01873 171 4ZZ 0.05660 0.04178 -0.00433 -0.04201 0.00242 172 4XY -0.02299 -0.03628 -0.00070 0.02321 0.00375 173 4XZ -0.02126 -0.05896 -0.01145 0.00163 0.02440 174 4YZ 0.01634 0.02180 0.00410 -0.00720 -0.00299 175 23 O 1S -0.00072 0.00087 0.00393 0.00280 -0.00559 176 2S 0.14586 -0.07293 -0.02412 -0.12863 0.01192 177 2PX -0.03046 0.06632 -0.01762 -0.02360 -0.08598 178 2PY 0.05364 0.03448 -0.03973 0.12460 -0.05796 179 2PZ 0.12065 -0.08180 0.00203 -0.03881 -0.05790 180 3S -0.41655 -0.12825 0.05872 0.22987 0.23253 181 3PX 0.02927 -0.06857 0.02942 0.00904 0.13479 182 3PY -0.09333 -0.05055 -0.06805 0.04132 0.00764 183 3PZ -0.04856 0.16635 -0.01202 0.04073 -0.02846 184 4XX 0.04503 -0.04061 0.00667 -0.04045 0.03513 185 4YY 0.01103 -0.01282 -0.00890 -0.03627 -0.01872 186 4ZZ 0.05788 -0.03999 -0.00431 -0.04200 -0.00241 187 4XY 0.02412 -0.03555 0.00069 -0.02320 0.00374 188 4XZ -0.02311 0.05830 -0.01144 0.00162 -0.02438 189 4YZ -0.01700 0.02129 -0.00409 0.00721 -0.00298 81 82 83 84 85 V V V V V Eigenvalues -- 0.65172 0.68028 0.69176 0.72548 0.73815 1 1 C 1S 0.02705 -0.01105 -0.00306 0.00260 0.01282 2 2S -0.03187 -0.07461 0.11103 0.06397 -0.01146 3 2PX 0.20962 0.42526 0.03891 0.10091 0.28286 4 2PY 0.11659 -0.02751 -0.03265 -0.01863 0.22116 5 2PZ 0.17574 0.32695 0.09940 0.03103 0.05323 6 3S 0.27740 0.34018 0.06845 0.21020 0.31264 7 3PX -0.34103 -0.67902 0.04677 -0.30861 -0.49913 8 3PY -0.37525 -0.37678 -0.06242 0.11402 -0.00514 9 3PZ -0.24939 -0.65752 -0.30849 -0.15508 -0.61325 10 4XX -0.00578 0.00643 -0.00541 -0.00328 -0.00990 11 4YY 0.02391 0.00065 0.01211 0.01482 0.02906 12 4ZZ 0.01604 -0.01297 0.00243 0.00506 0.00717 13 4XY 0.00470 0.00628 -0.00836 -0.00299 -0.00716 14 4XZ -0.04810 -0.00094 -0.02598 -0.00397 -0.00671 15 4YZ 0.00862 -0.00428 -0.05507 -0.02042 0.01719 16 2 C 1S -0.02703 0.01105 -0.00311 0.00263 -0.01278 17 2S 0.03187 0.07481 0.11112 0.06389 0.01148 18 2PX -0.20961 -0.42525 0.03962 0.10151 -0.28328 19 2PY 0.11668 -0.02753 0.03276 0.01818 0.22147 20 2PZ -0.17564 -0.32681 0.09976 0.03122 -0.05315 21 3S -0.27788 -0.33989 0.06799 0.21116 -0.31247 22 3PX 0.34094 0.67927 0.04562 -0.30959 0.49908 23 3PY -0.37533 -0.37658 0.06225 -0.11385 -0.00603 24 3PZ 0.24957 0.65689 -0.30946 -0.15649 0.61355 25 4XX 0.00577 -0.00644 -0.00538 -0.00331 0.00985 26 4YY -0.02389 -0.00063 0.01208 0.01488 -0.02899 27 4ZZ -0.01604 0.01300 0.00238 0.00507 -0.00715 28 4XY 0.00471 0.00629 0.00835 0.00300 -0.00715 29 4XZ 0.04811 0.00089 -0.02597 -0.00400 0.00668 30 4YZ 0.00862 -0.00420 0.05505 0.02040 0.01716 31 3 C 1S 0.01396 0.00842 -0.01429 0.00263 0.00057 32 2S -0.21851 -0.01736 0.19788 -0.20499 0.02576 33 2PX -0.26844 0.02132 -0.00007 -0.60171 0.31908 34 2PY -0.18289 0.00771 0.29985 0.00477 -0.13191 35 2PZ -0.06290 0.03477 -0.04345 0.05518 0.20378 36 3S 0.74037 0.24341 -0.42984 0.65621 0.46736 37 3PX 0.39149 -0.13906 -0.38486 1.28455 -0.57523 38 3PY 0.61153 0.01659 -0.67360 -0.02786 0.44723 39 3PZ -0.24645 -0.38583 -0.09304 -0.44645 0.10067 40 4XX -0.00162 -0.01035 0.01112 0.01101 0.01415 41 4YY 0.01557 0.00521 -0.03444 -0.03789 -0.00751 42 4ZZ -0.01444 0.00483 0.01712 0.00587 0.01529 43 4XY -0.00392 -0.02112 0.01556 -0.00187 0.02191 44 4XZ -0.03868 -0.02207 -0.00297 -0.00525 -0.01396 45 4YZ -0.01261 0.02804 0.00585 -0.01374 -0.01527 46 4 C 1S -0.03344 0.01268 -0.00232 -0.02058 -0.00227 47 2S 0.36321 -0.14242 0.06166 0.07656 0.02993 48 2PX -0.18174 0.05318 -0.11971 -0.02739 -0.17432 49 2PY 0.43167 -0.38024 0.03976 -0.27258 0.05960 50 2PZ 0.18937 -0.00903 -0.21920 0.14503 0.11652 51 3S -1.35464 0.49367 0.19811 -0.88289 -0.04601 52 3PX 0.73016 -0.17894 0.18284 0.18403 0.57275 53 3PY -1.10618 1.17797 -0.02679 0.60434 -0.56064 54 3PZ -0.70770 0.22647 0.55569 -0.47740 -0.49022 55 4XX 0.00853 -0.02161 -0.02301 -0.02161 0.01861 56 4YY -0.03529 0.03474 0.01658 -0.01566 -0.00760 57 4ZZ 0.01896 -0.01538 0.02916 0.00283 -0.01240 58 4XY -0.00600 0.00593 0.08187 -0.00064 -0.00122 59 4XZ 0.00446 0.02043 -0.01864 0.04492 -0.02131 60 4YZ 0.00853 0.00061 0.01215 0.02206 -0.00449 61 5 C 1S 0.03345 -0.01269 -0.00232 -0.02058 0.00224 62 2S -0.36322 0.14245 0.06140 0.07664 -0.02997 63 2PX 0.18187 -0.05334 -0.11942 -0.02771 0.17402 64 2PY 0.43154 -0.38019 -0.03918 0.27244 0.05984 65 2PZ -0.18913 0.00858 -0.21921 0.14529 -0.11616 66 3S 1.35480 -0.49354 0.19932 -0.88302 0.04483 67 3PX -0.73046 0.17927 0.18161 0.18505 -0.57167 68 3PY -1.10589 1.17778 0.02491 -0.60324 -0.56101 69 3PZ 0.70685 -0.22520 0.55657 -0.47828 0.48851 70 4XX -0.00855 0.02159 -0.02304 -0.02159 -0.01868 71 4YY 0.03532 -0.03474 0.01664 -0.01566 0.00760 72 4ZZ -0.01898 0.01541 0.02912 0.00281 0.01238 73 4XY -0.00595 0.00581 -0.08186 0.00064 -0.00112 74 4XZ -0.00447 -0.02043 -0.01863 0.04488 0.02134 75 4YZ 0.00856 0.00057 -0.01217 -0.02206 -0.00459 76 6 C 1S -0.01398 -0.00843 -0.01428 0.00264 -0.00061 77 2S 0.21848 0.01763 0.19792 -0.20494 -0.02624 78 2PX 0.26825 -0.02130 -0.00011 -0.60109 -0.31995 79 2PY -0.18276 0.00726 -0.30008 -0.00463 -0.13136 80 2PZ 0.06282 -0.03470 -0.04310 0.05545 -0.20335 81 3S -0.74000 -0.24415 -0.42998 0.65712 -0.46554 82 3PX -0.39134 0.13852 -0.38522 1.28350 0.57718 83 3PY 0.61079 0.01781 0.67445 0.02723 0.44531 84 3PZ 0.24695 0.38533 -0.09351 -0.44596 -0.10169 85 4XX 0.00162 0.01037 0.01114 0.01103 -0.01416 86 4YY -0.01557 -0.00527 -0.03446 -0.03788 0.00750 87 4ZZ 0.01441 -0.00480 0.01710 0.00590 -0.01533 88 4XY -0.00390 -0.02115 -0.01551 0.00185 0.02189 89 4XZ 0.03869 0.02207 -0.00297 -0.00528 0.01398 90 4YZ -0.01260 0.02803 -0.00587 0.01375 -0.01520 91 7 H 1S 0.12495 -0.04827 -0.07849 0.01066 0.11907 92 2S -0.07858 0.20206 0.22947 0.01104 0.02293 93 8 H 1S -0.12488 0.04825 -0.07866 0.01091 -0.11871 94 2S 0.07844 -0.20171 0.22981 0.01118 -0.02349 95 9 H 1S 0.00792 0.11802 -0.09501 -0.08241 -0.11916 96 2S 0.08425 -0.02852 -0.18074 0.03260 0.15602 97 10 H 1S -0.16701 0.09425 -0.26516 -0.14324 0.00001 98 2S -0.29324 0.23803 0.07164 0.08474 -0.29304 99 11 H 1S 0.16705 -0.09464 -0.26498 -0.14314 -0.00012 100 2S 0.29319 -0.23783 0.07209 0.08424 0.29253 101 12 H 1S -0.00793 -0.11815 -0.09497 -0.08256 0.11902 102 2S -0.08397 0.02812 -0.18109 0.03284 -0.15511 103 13 H 1S 0.08919 -0.09919 0.11477 -0.01226 0.17242 104 2S 0.27916 -0.27589 0.11316 -0.12637 0.24055 105 14 H 1S -0.08933 0.09939 0.11463 -0.01192 -0.17257 106 2S -0.27926 0.27607 0.11261 -0.12602 -0.24125 107 15 C 1S 0.00000 -0.00001 -0.00619 -0.02054 -0.00001 108 2S -0.00002 0.00004 0.09205 -0.00950 0.00006 109 2PX 0.00000 -0.00002 -0.01952 -0.03793 -0.00015 110 2PY 0.01456 0.05926 -0.00006 -0.00005 0.04081 111 2PZ 0.00003 -0.00015 -0.15464 -0.04689 -0.00033 112 3S 0.00001 0.00003 -0.06207 0.10418 0.00007 113 3PX -0.00009 0.00016 0.30943 -0.03042 0.00070 114 3PY -0.01163 -0.09539 0.00008 0.00018 -0.17815 115 3PZ -0.00006 0.00046 0.41105 0.24286 0.00110 116 4XX 0.00000 0.00000 -0.00407 0.01177 0.00008 117 4YY -0.00001 0.00002 0.02021 0.00827 0.00006 118 4ZZ 0.00001 -0.00003 -0.01100 -0.04667 -0.00011 119 4XY -0.00649 -0.01353 0.00001 0.00000 0.00508 120 4XZ -0.00001 0.00004 0.05214 0.01093 0.00015 121 4YZ 0.00623 -0.00342 0.00000 0.00001 -0.00594 122 16 C 1S -0.00302 -0.01237 -0.01250 -0.01722 0.00354 123 2S -0.14496 0.01101 0.24293 -0.17843 0.30949 124 2PX 0.25119 0.24593 -0.00247 0.08675 -0.33620 125 2PY -0.09187 0.03569 -0.19393 0.05945 0.35322 126 2PZ -0.00417 0.02775 0.30366 0.10765 -0.10819 127 3S 0.82836 0.15675 -0.58347 0.73429 -1.81349 128 3PX -0.69256 -0.66914 0.20416 -0.10573 0.96911 129 3PY 0.46494 -0.11351 0.42057 -0.34391 -1.06025 130 3PZ 0.46855 0.05517 -0.52477 0.00383 -0.36100 131 4XX -0.01583 0.02123 -0.02838 0.00622 0.02786 132 4YY 0.01909 -0.00449 0.00312 -0.01195 -0.05514 133 4ZZ -0.00198 -0.00771 0.03120 -0.02418 0.01510 134 4XY 0.00552 0.00004 -0.01236 0.04185 -0.01494 135 4XZ -0.01721 -0.01092 0.01009 -0.00442 0.00251 136 4YZ 0.00197 -0.00795 -0.01282 -0.01986 0.00163 137 17 C 1S 0.00302 0.01236 -0.01252 -0.01722 -0.00358 138 2S 0.14484 -0.01075 0.24304 -0.17798 -0.30952 139 2PX -0.25106 -0.24591 -0.00238 0.08626 0.33630 140 2PY -0.09182 0.03584 0.19378 -0.05993 0.35312 141 2PZ 0.00415 -0.02736 0.30350 0.10736 0.10848 142 3S -0.82819 -0.15717 -0.58346 0.73183 1.81437 143 3PX 0.69240 0.66934 0.20369 -0.10443 -0.96952 144 3PY 0.46480 -0.11373 -0.42036 0.34530 -1.05951 145 3PZ -0.46841 -0.05590 -0.52424 0.00361 0.36073 146 4XX 0.01583 -0.02126 -0.02832 0.00627 -0.02781 147 4YY -0.01911 0.00451 0.00311 -0.01202 0.05515 148 4ZZ 0.00200 0.00774 0.03119 -0.02417 -0.01518 149 4XY 0.00551 0.00003 0.01237 -0.04182 -0.01514 150 4XZ 0.01721 0.01094 0.01008 -0.00441 -0.00245 151 4YZ 0.00194 -0.00791 0.01284 0.01987 0.00179 152 18 H 1S 0.00004 -0.00020 -0.13358 -0.27278 -0.00064 153 2S -0.00004 -0.00008 -0.03664 0.00102 0.00007 154 19 H 1S 0.03773 -0.14268 -0.09258 -0.15538 -0.00534 155 2S 0.30783 0.04340 0.05773 -0.10452 -0.30430 156 20 H 1S -0.03760 0.14239 -0.09281 -0.15550 0.00433 157 2S -0.30781 -0.04342 0.05789 -0.10476 0.30480 158 21 H 1S -0.00006 0.00011 0.20246 -0.11891 0.00041 159 2S -0.00003 0.00013 0.17281 0.04196 0.00022 160 22 O 1S -0.00306 -0.00532 -0.00254 0.01047 0.00592 161 2S -0.08954 -0.08661 -0.03186 -0.03921 0.05299 162 2PX -0.07767 -0.11965 -0.13642 0.13293 0.06782 163 2PY 0.03029 0.05693 0.09914 -0.07873 -0.01621 164 2PZ -0.01282 -0.13677 -0.09667 0.01339 0.01184 165 3S 0.51417 0.46048 0.39332 -0.21330 -0.50803 166 3PX 0.13523 0.12477 0.21855 -0.22002 -0.19616 167 3PY -0.08219 -0.06046 -0.05730 0.05985 0.10762 168 3PZ -0.06455 0.00461 -0.05057 0.05630 0.12981 169 4XX -0.01615 -0.00966 0.03323 -0.01997 0.01823 170 4YY -0.02507 -0.03833 -0.02544 -0.01238 -0.00106 171 4ZZ -0.01864 -0.02239 -0.01076 0.00364 0.02308 172 4XY -0.00929 -0.00121 -0.00982 0.00297 0.02225 173 4XZ -0.01856 -0.00571 -0.04169 -0.00045 0.02488 174 4YZ 0.02211 0.01684 0.00350 -0.02435 -0.04006 175 23 O 1S 0.00306 0.00532 -0.00255 0.01048 -0.00588 176 2S 0.08957 0.08649 -0.03199 -0.03918 -0.05296 177 2PX 0.07774 0.11951 -0.13658 0.13299 -0.06771 178 2PY 0.03027 0.05690 -0.09921 0.07873 -0.01581 179 2PZ 0.01283 0.13662 -0.09687 0.01333 -0.01202 180 3S -0.51433 -0.45994 0.39396 -0.21384 0.50721 181 3PX -0.13531 -0.12455 0.21879 -0.22028 0.19573 182 3PY -0.08222 -0.06039 0.05738 -0.05995 0.10719 183 3PZ 0.06460 -0.00466 -0.05050 0.05655 -0.12984 184 4XX 0.01615 0.00967 0.03322 -0.01994 -0.01824 185 4YY 0.02509 0.03827 -0.02551 -0.01240 0.00099 186 4ZZ 0.01865 0.02236 -0.01080 0.00366 -0.02296 187 4XY -0.00929 -0.00120 0.00982 -0.00300 0.02223 188 4XZ 0.01859 0.00566 -0.04169 -0.00040 -0.02496 189 4YZ 0.02211 0.01686 -0.00350 0.02441 -0.03994 86 87 88 89 90 V V V V V Eigenvalues -- 0.74708 0.76306 0.80486 0.81302 0.82475 1 1 C 1S -0.01220 -0.02004 -0.02024 0.01433 0.00354 2 2S 0.02230 0.21882 0.05085 -0.07762 -0.04106 3 2PX 0.22141 0.07120 0.06540 -0.17867 0.09752 4 2PY 0.11385 0.16099 0.17420 -0.23629 -0.00297 5 2PZ 0.05040 -0.20230 0.02540 -0.05908 -0.06328 6 3S 0.27209 -0.95327 0.57558 0.97382 -0.19879 7 3PX -0.17054 -0.23204 -0.28351 0.25664 -0.19352 8 3PY -0.25380 -0.45437 -0.64278 0.65121 -0.08960 9 3PZ -0.39525 0.45504 -0.66255 -0.05393 0.20543 10 4XX 0.02251 0.02452 0.00096 -0.04548 0.00860 11 4YY -0.01611 -0.00380 0.02837 0.01697 -0.00643 12 4ZZ -0.00167 -0.02142 -0.02642 0.02661 -0.00918 13 4XY 0.00062 -0.02102 -0.00255 0.02251 -0.01104 14 4XZ 0.00213 -0.00216 0.01639 -0.00748 -0.01046 15 4YZ -0.05013 0.05556 -0.00010 -0.02725 0.02502 16 2 C 1S -0.01222 -0.02003 0.02024 0.01428 0.00356 17 2S 0.02229 0.21874 -0.05077 -0.07746 -0.04132 18 2PX 0.22074 0.07115 -0.06556 -0.17875 0.09737 19 2PY -0.11350 -0.16091 0.17438 0.23586 0.00283 20 2PZ 0.05016 -0.20230 -0.02547 -0.05885 -0.06324 21 3S 0.27168 -0.95252 -0.57476 0.97506 -0.19759 22 3PX -0.16933 -0.23197 0.28376 0.25719 -0.19292 23 3PY 0.25370 0.45451 -0.64354 -0.64949 0.08971 24 3PZ -0.39380 0.45487 0.66252 -0.05597 0.20520 25 4XX 0.02253 0.02450 -0.00100 -0.04546 0.00858 26 4YY -0.01616 -0.00379 -0.02833 0.01703 -0.00640 27 4ZZ -0.00169 -0.02142 0.02641 0.02658 -0.00918 28 4XY -0.00062 0.02102 -0.00261 -0.02251 0.01104 29 4XZ 0.00213 -0.00215 -0.01637 -0.00748 -0.01045 30 4YZ 0.05017 -0.05555 -0.00006 0.02724 -0.02501 31 3 C 1S 0.01329 0.00257 -0.01210 -0.01070 -0.00455 32 2S 0.02112 0.13455 0.15486 0.27145 -0.12700 33 2PX -0.05395 -0.03455 0.34002 0.02882 -0.08317 34 2PY 0.28862 0.10295 0.08677 0.12301 -0.03060 35 2PZ -0.05000 -0.55734 0.16222 0.18831 -0.06285 36 3S -0.25763 0.13572 -0.58203 -0.73591 0.49480 37 3PX 0.13899 -0.12668 -1.21167 -0.01476 0.14535 38 3PY -1.04232 0.00893 -0.02339 -0.13554 0.10990 39 3PZ -0.15883 1.25989 0.06859 -0.78496 0.23273 40 4XX 0.01100 -0.03175 -0.02419 -0.00883 0.00133 41 4YY -0.03198 0.02711 0.03337 0.01840 -0.01719 42 4ZZ 0.01940 0.03469 -0.01517 -0.00202 0.00396 43 4XY -0.00142 -0.00036 -0.01275 0.00436 -0.00288 44 4XZ -0.00291 -0.00952 0.01784 -0.00124 0.00677 45 4YZ 0.00549 0.04400 0.00464 -0.01691 0.00798 46 4 C 1S -0.00493 0.02119 0.00063 0.00547 -0.00248 47 2S 0.06883 0.08097 0.01307 0.05596 0.04221 48 2PX 0.04955 0.18924 -0.01341 0.01740 -0.02787 49 2PY -0.14851 0.13624 0.22731 -0.00298 -0.03283 50 2PZ -0.05473 -0.02903 -0.38723 -0.06971 -0.03313 51 3S -0.26787 0.14573 -0.07896 -0.35934 -0.14380 52 3PX -0.21869 -0.65383 -0.23030 0.01007 0.03168 53 3PY 0.45942 -0.14980 -1.04925 0.17425 0.05976 54 3PZ 0.30490 0.14130 1.30864 0.19074 -0.01512 55 4XX 0.00633 0.02777 0.04701 0.02605 0.00364 56 4YY -0.01690 0.00219 -0.01879 -0.00963 0.00600 57 4ZZ 0.01474 0.00979 -0.02142 -0.00796 -0.00603 58 4XY 0.04705 -0.00058 -0.00241 0.00566 -0.01020 59 4XZ 0.01873 -0.00567 -0.01296 0.00611 0.01202 60 4YZ -0.02498 -0.04251 -0.01030 -0.00551 -0.01625 61 5 C 1S -0.00493 0.02120 -0.00061 0.00547 -0.00248 62 2S 0.06877 0.08094 -0.01302 0.05609 0.04209 63 2PX 0.05017 0.18936 0.01355 0.01738 -0.02748 64 2PY 0.14848 -0.13636 0.22717 0.00292 0.03278 65 2PZ -0.05479 -0.02909 0.38744 -0.06999 -0.03267 66 3S -0.26775 0.14551 0.07833 -0.36019 -0.14374 67 3PX -0.22091 -0.65416 0.23020 0.01010 0.03054 68 3PY -0.46007 0.15029 -1.04918 -0.17369 -0.05944 69 3PZ 0.30553 0.14120 -1.30898 0.19123 -0.01642 70 4XX 0.00631 0.02779 -0.04699 0.02612 0.00362 71 4YY -0.01691 0.00216 0.01876 -0.00964 0.00598 72 4ZZ 0.01477 0.00981 0.02144 -0.00803 -0.00601 73 4XY -0.04706 0.00058 -0.00246 -0.00566 0.01019 74 4XZ 0.01875 -0.00566 0.01294 0.00613 0.01204 75 4YZ 0.02495 0.04250 -0.01037 0.00553 0.01624 76 6 C 1S 0.01329 0.00256 0.01209 -0.01072 -0.00455 77 2S 0.02108 0.13458 -0.15443 0.27155 -0.12704 78 2PX -0.05458 -0.03438 -0.34001 0.02900 -0.08326 79 2PY -0.28894 -0.10287 0.08666 -0.12300 0.03070 80 2PZ -0.05048 -0.55750 -0.16222 0.18869 -0.06304 81 3S -0.25886 0.13576 0.58098 -0.73521 0.49522 82 3PX 0.14002 -0.12705 1.21200 -0.01512 0.14575 83 3PY 1.04347 -0.00950 -0.02339 0.13479 -0.11042 84 3PZ -0.15836 1.26021 -0.06903 -0.78529 0.23366 85 4XX 0.01096 -0.03178 0.02417 -0.00886 0.00131 86 4YY -0.03195 0.02715 -0.03336 0.01843 -0.01718 87 4ZZ 0.01935 0.03468 0.01520 -0.00201 0.00397 88 4XY 0.00149 0.00036 -0.01275 -0.00433 0.00289 89 4XZ -0.00287 -0.00951 -0.01783 -0.00125 0.00679 90 4YZ -0.00552 -0.04402 0.00465 0.01692 -0.00800 91 7 H 1S -0.15945 -0.03621 -0.01148 0.02828 0.08473 92 2S 0.32051 -0.11170 0.43463 -0.21059 -0.17880 93 8 H 1S -0.15970 -0.03621 0.01122 0.02821 0.08473 94 2S 0.32041 -0.11161 -0.43469 -0.20920 -0.17871 95 9 H 1S -0.03201 0.13868 0.02178 0.04551 -0.05995 96 2S -0.43260 -0.05395 -0.10139 0.00552 0.03179 97 10 H 1S -0.05712 0.24697 0.19035 0.11695 0.02706 98 2S 0.20312 0.20519 -0.36121 -0.02020 -0.04409 99 11 H 1S -0.05703 0.24701 -0.19033 0.11723 0.02699 100 2S 0.20393 0.20516 0.36164 -0.02061 -0.04339 101 12 H 1S -0.03179 0.13879 -0.02174 0.04546 -0.05996 102 2S -0.43303 -0.05380 0.10168 0.00579 0.03201 103 13 H 1S 0.01830 0.08884 0.17686 -0.00388 -0.05365 104 2S 0.26094 0.15217 -0.54932 0.21751 0.07929 105 14 H 1S 0.01801 0.08879 -0.17647 -0.00356 -0.05383 106 2S 0.26065 0.15221 0.54915 0.21702 0.08020 107 15 C 1S -0.01025 -0.01308 -0.00005 -0.03635 0.04843 108 2S -0.06044 0.09780 -0.00014 -0.29431 0.17751 109 2PX 0.10436 -0.07451 -0.00019 -0.33812 -0.11350 110 2PY 0.00007 0.00000 0.00344 0.00000 -0.00001 111 2PZ 0.25449 -0.04914 -0.00010 -0.54478 -0.68777 112 3S 0.01745 -0.15511 0.00036 0.67862 -0.44937 113 3PX -0.65932 0.20872 0.00024 0.61411 0.35010 114 3PY -0.00023 0.00000 -0.07798 0.00001 -0.00003 115 3PZ -0.78226 0.14689 0.00034 1.32721 1.42316 116 4XX -0.05423 -0.01383 -0.00003 -0.05375 -0.04487 117 4YY -0.05374 0.03182 -0.00001 -0.02643 0.01357 118 4ZZ 0.06080 -0.01813 -0.00003 0.01014 0.11143 119 4XY 0.00001 0.00000 -0.01159 0.00001 0.00000 120 4XZ -0.11371 0.00883 -0.00003 -0.06837 -0.07688 121 4YZ 0.00000 0.00000 0.01395 0.00000 0.00001 122 16 C 1S 0.00483 -0.00631 0.00772 0.00231 -0.02182 123 2S -0.13165 0.14649 -0.06516 0.03754 0.01838 124 2PX 0.01035 0.16302 0.14951 0.09570 0.02938 125 2PY -0.02910 0.09329 -0.45791 -0.11391 0.01681 126 2PZ -0.02774 0.20275 -0.16788 -0.02367 -0.01222 127 3S 0.12434 0.23473 1.02567 -0.13439 0.06250 128 3PX 0.12563 -0.10717 -0.61650 -0.23489 -0.04067 129 3PY 0.12293 -0.32945 1.70506 0.30686 -0.11520 130 3PZ 0.06447 -0.18921 0.36379 0.14784 -0.05572 131 4XX -0.01206 -0.02359 -0.01200 0.02508 -0.04625 132 4YY -0.02145 0.03115 0.07972 -0.01747 0.01791 133 4ZZ 0.01807 0.00372 -0.02496 0.02679 -0.01482 134 4XY -0.07020 0.03948 0.00315 0.00065 0.00226 135 4XZ -0.02708 -0.02695 0.01686 -0.05693 0.05360 136 4YZ 0.05118 0.01246 -0.01768 0.02227 -0.02979 137 17 C 1S 0.00482 -0.00630 -0.00771 0.00231 -0.02182 138 2S -0.13244 0.14629 0.06513 0.03747 0.01827 139 2PX 0.01115 0.16321 -0.14944 0.09585 0.02931 140 2PY 0.03005 -0.09292 -0.45782 0.11451 -0.01715 141 2PZ -0.02756 0.20279 0.16799 -0.02400 -0.01181 142 3S 0.12902 0.23584 -1.02541 -0.13307 0.06169 143 3PX 0.12322 -0.10778 0.61640 -0.23573 -0.04007 144 3PY -0.12577 0.32843 1.70490 -0.30898 0.11695 145 3PZ 0.06555 -0.18906 -0.36369 0.14884 -0.05710 146 4XX -0.01212 -0.02361 0.01207 0.02508 -0.04624 147 4YY -0.02131 0.03121 -0.07975 -0.01737 0.01784 148 4ZZ 0.01803 0.00371 0.02498 0.02674 -0.01482 149 4XY 0.07015 -0.03949 0.00313 -0.00066 -0.00226 150 4XZ -0.02708 -0.02695 -0.01697 -0.05691 0.05360 151 4YZ -0.05116 -0.01246 -0.01774 -0.02224 0.02977 152 18 H 1S 0.33031 -0.14063 -0.00026 0.00760 0.76010 153 2S -0.03561 0.06881 -0.00019 -1.06752 -1.32091 154 19 H 1S 0.30468 0.03189 -0.15979 0.11626 -0.23295 155 2S -0.30956 -0.22601 0.76505 0.03659 0.12899 156 20 H 1S 0.30459 0.03191 0.16007 0.11595 -0.23283 157 2S -0.30863 -0.22569 -0.76531 0.03788 0.12770 158 21 H 1S -0.42929 -0.10616 -0.00042 -0.53926 -0.10146 159 2S -0.18977 0.23679 0.00041 1.03496 1.09256 160 22 O 1S -0.01075 0.00576 0.00411 0.00801 -0.00382 161 2S -0.03440 -0.02259 -0.03059 -0.18128 0.17801 162 2PX 0.04297 0.07620 0.01826 0.19275 -0.17595 163 2PY 0.16259 -0.08065 0.01315 -0.04391 0.02575 164 2PZ 0.07634 0.00938 0.00084 -0.07565 0.20058 165 3S 0.25818 -0.07795 0.13722 0.00537 -0.14743 166 3PX 0.05315 -0.11348 -0.10063 -0.26601 0.11924 167 3PY -0.19181 0.03877 -0.12389 0.23148 -0.13619 168 3PZ 0.04979 0.02483 0.02623 -0.06418 -0.31848 169 4XX -0.00693 0.00829 -0.01906 -0.04712 0.07344 170 4YY 0.02047 -0.01745 0.02962 -0.06175 0.06076 171 4ZZ -0.04606 -0.01044 -0.01719 -0.05518 0.03663 172 4XY -0.01372 0.00860 -0.03110 -0.02244 0.03530 173 4XZ 0.03089 -0.00709 -0.00348 0.03577 0.00757 174 4YZ 0.03913 -0.01437 0.01025 0.03355 0.02394 175 23 O 1S -0.01076 0.00576 -0.00410 0.00802 -0.00382 176 2S -0.03448 -0.02265 0.03028 -0.18133 0.17810 177 2PX 0.04282 0.07618 -0.01780 0.19274 -0.17598 178 2PY -0.16265 0.08064 0.01319 0.04389 -0.02575 179 2PZ 0.07633 0.00938 -0.00094 -0.07567 0.20050 180 3S 0.25940 -0.07767 -0.13717 0.00573 -0.14790 181 3PX 0.05363 -0.11345 0.10009 -0.26600 0.11921 182 3PY 0.19212 -0.03870 -0.12417 -0.23133 0.13605 183 3PZ 0.04945 0.02479 -0.02614 -0.06414 -0.31847 184 4XX -0.00696 0.00826 0.01897 -0.04714 0.07347 185 4YY 0.02049 -0.01744 -0.02972 -0.06173 0.06076 186 4ZZ -0.04611 -0.01046 0.01711 -0.05522 0.03667 187 4XY 0.01379 -0.00859 -0.03106 0.02249 -0.03533 188 4XZ 0.03083 -0.00710 0.00350 0.03576 0.00757 189 4YZ -0.03924 0.01435 0.01023 -0.03357 -0.02394 91 92 93 94 95 V V V V V Eigenvalues -- 0.83567 0.84783 0.84911 0.85913 0.86661 1 1 C 1S -0.01248 -0.01460 0.01489 0.00235 -0.02009 2 2S 0.25380 0.11400 0.04284 0.05267 0.19903 3 2PX 0.03021 -0.03126 0.33314 0.01711 -0.18898 4 2PY -0.35229 0.15552 -0.43288 -0.10236 0.09692 5 2PZ 0.04043 0.09155 -0.27479 -0.19323 0.45540 6 3S -1.50758 -0.56201 -1.45657 0.40840 0.16802 7 3PX -0.19912 0.12693 -1.39269 -0.03372 0.57378 8 3PY 0.79574 -0.34864 1.94658 0.34464 -0.59529 9 3PZ 0.26991 -0.13834 1.49136 0.24977 -1.43827 10 4XX 0.01682 0.01180 0.01011 -0.03516 0.01871 11 4YY -0.04398 0.00472 -0.06324 0.01880 0.03644 12 4ZZ 0.02809 -0.01563 0.01922 0.01813 -0.00624 13 4XY 0.00169 -0.00066 0.00845 0.02051 0.01833 14 4XZ -0.02265 0.01509 -0.00470 0.01953 0.03008 15 4YZ 0.00641 -0.00044 -0.00571 0.00659 -0.04850 16 2 C 1S 0.01253 -0.01430 -0.01518 0.00242 0.02009 17 2S -0.25398 0.11450 -0.04036 0.05268 -0.19904 18 2PX -0.03023 -0.02473 -0.33345 0.01817 0.18905 19 2PY -0.35185 -0.14793 -0.43589 0.10336 0.09683 20 2PZ -0.04065 0.08610 0.27617 -0.19494 -0.45514 21 3S 1.50877 -0.58830 1.44484 0.40333 -0.16961 22 3PX 0.19900 0.09938 1.39416 -0.03790 -0.57379 23 3PY 0.79480 0.31323 1.95309 -0.34962 -0.59498 24 3PZ -0.26940 -0.10878 -1.49269 0.25709 1.43856 25 4XX -0.01690 0.01198 -0.00993 -0.03515 -0.01868 26 4YY 0.04399 0.00361 0.06339 0.01862 -0.03643 27 4ZZ -0.02802 -0.01537 -0.01953 0.01814 0.00620 28 4XY 0.00167 0.00048 0.00840 -0.02049 0.01838 29 4XZ 0.02263 0.01512 0.00507 0.01948 -0.03006 30 4YZ 0.00641 0.00060 -0.00574 -0.00668 -0.04856 31 3 C 1S 0.01292 0.01200 0.00782 0.00056 0.02483 32 2S -0.06620 -0.00588 0.06925 0.09010 -0.23059 33 2PX -0.13266 0.14198 0.25176 0.02697 0.02277 34 2PY -0.00014 -0.17333 0.23936 0.04562 0.23486 35 2PZ 0.00510 -0.02194 -0.16242 0.01881 -0.12386 36 3S 0.32094 -0.19311 -1.44682 -0.05774 0.78238 37 3PX 0.48957 -0.30677 -1.40033 0.19706 -0.30445 38 3PY -0.28807 0.29102 -1.22099 0.00199 -0.25743 39 3PZ -0.74851 0.38496 0.49071 -0.32968 0.36099 40 4XX 0.03972 0.01096 0.01086 0.01113 -0.05055 41 4YY -0.04020 0.00991 0.00037 -0.00265 0.08246 42 4ZZ 0.01086 -0.00388 -0.03244 0.00412 -0.03976 43 4XY 0.00200 0.00922 0.03204 -0.01355 0.00919 44 4XZ -0.03137 0.00021 0.00021 -0.00559 0.00509 45 4YZ -0.00531 0.00708 0.00136 0.00993 0.04976 46 4 C 1S -0.00708 -0.00216 0.00893 0.01126 -0.00079 47 2S 0.15896 -0.23545 -0.11253 0.18774 -0.05358 48 2PX -0.38907 0.16801 0.00539 0.39013 -0.18653 49 2PY -0.22262 0.09598 0.18118 -0.04257 0.14438 50 2PZ -0.24070 0.31279 -0.14962 0.28248 -0.18859 51 3S -0.14512 0.87634 0.88138 -0.76285 0.07418 52 3PX 1.39324 -0.17805 -0.25810 -0.61999 0.42856 53 3PY 1.09185 -0.42719 -0.93456 0.32933 -0.51549 54 3PZ 0.41705 -0.46931 1.14461 -0.36746 0.85223 55 4XX -0.01272 -0.06129 -0.03355 -0.02704 0.00382 56 4YY 0.02649 -0.00697 -0.02139 0.00220 -0.01356 57 4ZZ 0.00690 0.03890 0.06781 0.05601 0.00068 58 4XY -0.00456 0.04186 0.00495 0.07055 -0.01468 59 4XZ -0.00587 -0.02762 -0.04361 0.02898 -0.00053 60 4YZ -0.00815 0.08278 0.00698 0.03928 0.00628 61 5 C 1S 0.00708 -0.00197 -0.00895 0.01128 0.00077 62 2S -0.15849 -0.23818 0.10807 0.18758 0.05331 63 2PX 0.38865 0.16851 -0.00125 0.39038 0.18593 64 2PY -0.22255 -0.10028 0.17922 0.04250 0.14415 65 2PZ 0.24009 0.30992 0.15639 0.28292 0.18830 66 3S 0.14344 0.89475 -0.86494 -0.76085 -0.07260 67 3PX -1.39261 -0.18538 0.25343 -0.62117 -0.42727 68 3PY 1.09140 0.44823 -0.92587 -0.32922 -0.51404 69 3PZ -0.41604 -0.44546 -1.15469 -0.36805 -0.85212 70 4XX 0.01281 -0.06191 0.03225 -0.02710 -0.00383 71 4YY -0.02646 -0.00742 0.02125 0.00222 0.01362 72 4ZZ -0.00696 0.04017 -0.06690 0.05611 -0.00076 73 4XY -0.00446 -0.04191 0.00396 -0.07055 -0.01462 74 4XZ 0.00592 -0.02853 0.04314 0.02884 0.00045 75 4YZ -0.00799 -0.08297 0.00523 -0.03934 0.00627 76 6 C 1S -0.01296 0.01216 -0.00758 0.00055 -0.02483 77 2S 0.06638 -0.00460 -0.06923 0.09029 0.23059 78 2PX 0.13244 0.14731 -0.24883 0.02735 -0.02273 79 2PY -0.00035 0.16802 0.24301 -0.04622 0.23548 80 2PZ -0.00490 -0.02497 0.16179 0.01904 0.12378 81 3S -0.32085 -0.22345 1.44288 -0.06206 -0.78238 82 3PX -0.48942 -0.33632 1.39455 0.19554 0.30386 83 3PY -0.28825 -0.26570 -1.22741 0.00190 -0.25911 84 3PZ 0.74738 0.39513 -0.48262 -0.33055 -0.35966 85 4XX -0.03974 0.01102 -0.01064 0.01121 0.05055 86 4YY 0.04020 0.01011 -0.00017 -0.00274 -0.08246 87 4ZZ -0.01087 -0.00463 0.03239 0.00406 0.03978 88 4XY 0.00202 -0.00989 0.03189 0.01348 0.00922 89 4XZ 0.03135 0.00033 -0.00022 -0.00557 -0.00511 90 4YZ -0.00529 -0.00712 0.00120 -0.00976 0.04976 91 7 H 1S -0.00714 -0.08738 0.17882 0.01217 -0.32301 92 2S -0.22468 0.34556 -1.41957 -0.26729 1.28264 93 8 H 1S 0.00743 -0.08412 -0.18066 0.01319 0.32308 94 2S 0.22384 0.31855 1.42563 -0.27306 -1.28260 95 9 H 1S -0.00291 -0.01870 0.15585 0.01219 0.27985 96 2S -0.03426 0.19168 -0.62503 0.04763 -0.68840 97 10 H 1S -0.05941 -0.34658 -0.12807 -0.17105 0.06940 98 2S -0.48264 0.33579 -0.10377 0.85417 -0.56245 99 11 H 1S 0.06003 -0.34879 0.12078 -0.17130 -0.06954 100 2S 0.48199 0.33397 0.11210 0.85508 0.56134 101 12 H 1S 0.00293 -0.01524 -0.15628 0.01230 -0.28006 102 2S 0.03429 0.17782 0.62952 0.04623 0.68958 103 13 H 1S 0.09474 0.28693 -0.15278 0.37603 -0.01506 104 2S -0.65294 -0.85452 -0.08186 -0.43515 -0.42650 105 14 H 1S -0.09533 0.28358 0.15933 0.37585 0.01461 106 2S 0.65467 -0.85539 0.06380 -0.43412 0.42674 107 15 C 1S 0.00001 -0.02388 -0.00020 0.02834 -0.00004 108 2S -0.00040 0.31686 0.00291 -0.59469 0.00104 109 2PX 0.00023 -0.19421 -0.00171 0.21555 -0.00038 110 2PY 0.00079 0.00003 -0.00219 -0.00001 -0.00928 111 2PZ 0.00043 -0.19953 -0.00188 -0.11630 0.00014 112 3S 0.00081 -0.61652 -0.00575 1.22622 -0.00219 113 3PX -0.00059 0.53273 0.00475 -0.50048 0.00090 114 3PY 0.00694 0.00095 -0.09536 0.00004 0.00533 115 3PZ -0.00072 0.29213 0.00291 0.49241 -0.00066 116 4XX 0.00010 -0.06519 -0.00056 0.07534 -0.00011 117 4YY -0.00007 0.06289 0.00055 -0.11127 0.00018 118 4ZZ -0.00006 0.01436 0.00013 -0.00163 0.00001 119 4XY 0.00330 -0.00010 0.01038 -0.00001 0.00181 120 4XZ 0.00010 -0.04604 -0.00040 0.02634 -0.00004 121 4YZ 0.00987 -0.00006 0.00672 0.00000 0.00534 122 16 C 1S -0.01141 0.01823 0.01141 -0.00753 0.00194 123 2S 0.20724 -0.10809 -0.01910 -0.17862 0.03751 124 2PX -0.03392 -0.28148 0.01351 0.14915 -0.06471 125 2PY -0.07592 0.17841 0.09969 -0.06843 0.29338 126 2PZ -0.43130 0.18301 0.21151 -0.07144 0.13764 127 3S 0.14276 0.27504 -0.02669 0.21710 -0.57195 128 3PX -0.25753 0.43845 0.07322 -0.38542 0.27823 129 3PY 0.86521 -0.36778 -0.06874 0.12782 -0.85362 130 3PZ 1.63517 -0.44121 -0.72465 0.25988 -0.42912 131 4XX 0.00631 -0.00570 -0.03311 0.03818 -0.01773 132 4YY 0.02540 0.00702 -0.00854 -0.02737 -0.03873 133 4ZZ 0.02274 -0.01072 0.03365 -0.01440 0.03354 134 4XY 0.00161 -0.00507 -0.01223 -0.00298 -0.01092 135 4XZ -0.01041 -0.01896 -0.00475 0.00249 -0.01683 136 4YZ -0.00335 0.01468 0.00919 0.03391 0.01814 137 17 C 1S 0.01139 0.01848 -0.01106 -0.00753 -0.00191 138 2S -0.20695 -0.10897 0.01673 -0.17889 -0.03685 139 2PX 0.03456 -0.28103 -0.01881 0.14937 0.06415 140 2PY -0.07544 -0.18053 0.09628 0.06907 0.29327 141 2PZ 0.43093 0.18825 -0.20805 -0.07155 -0.13763 142 3S -0.14366 0.27448 0.03237 0.21947 0.57078 143 3PX 0.25649 0.44032 -0.06527 -0.38641 -0.27718 144 3PY 0.86404 0.37073 -0.06159 -0.13051 -0.85350 145 3PZ -1.63424 -0.45972 0.71639 0.26031 0.42876 146 4XX -0.00626 -0.00638 0.03307 0.03817 0.01767 147 4YY -0.02543 0.00680 0.00864 -0.02726 0.03881 148 4ZZ -0.02268 -0.01010 -0.03391 -0.01443 -0.03352 149 4XY 0.00160 0.00532 -0.01217 0.00297 -0.01095 150 4XZ 0.01041 -0.01903 0.00444 0.00253 0.01684 151 4YZ -0.00333 -0.01486 0.00885 -0.03387 0.01824 152 18 H 1S -0.00032 -0.00158 0.00004 0.18047 -0.00025 153 2S 0.00051 -0.02541 -0.00035 -0.75950 0.00118 154 19 H 1S -0.01650 0.09560 0.22923 0.00674 0.23057 155 2S 1.13746 -0.47861 -0.52653 0.13452 -0.63602 156 20 H 1S 0.01649 0.10021 -0.22741 0.00652 -0.23066 157 2S -1.13642 -0.49185 0.51752 0.13555 0.63619 158 21 H 1S 0.00057 -0.40924 -0.00351 0.47383 -0.00074 159 2S -0.00137 0.92049 0.00828 -0.79021 0.00141 160 22 O 1S -0.00562 -0.00137 0.00253 0.00110 -0.00061 161 2S -0.05963 -0.08324 -0.04001 0.04963 0.06782 162 2PX 0.03270 0.06092 0.02065 -0.04891 0.04443 163 2PY -0.00378 -0.03298 -0.04207 0.02104 0.01544 164 2PZ 0.10951 0.02576 0.01509 0.00316 0.06113 165 3S 0.44804 0.32736 -0.10388 -0.32830 -0.21242 166 3PX 0.13631 -0.03256 -0.14014 -0.02742 -0.06196 167 3PY -0.10122 -0.06265 0.04436 0.04713 0.03196 168 3PZ -0.04440 -0.06626 -0.00084 -0.00482 -0.05707 169 4XX -0.01363 0.00701 -0.03780 -0.04695 0.01171 170 4YY -0.01386 -0.03611 -0.01564 0.05669 -0.00097 171 4ZZ -0.01916 -0.04041 0.01241 0.02842 0.03895 172 4XY -0.01600 0.01905 0.01346 -0.03676 0.01767 173 4XZ -0.00864 -0.01950 -0.00061 0.02890 -0.01102 174 4YZ -0.00544 0.02721 -0.01154 -0.00727 -0.01495 175 23 O 1S 0.00563 -0.00131 -0.00256 0.00110 0.00061 176 2S 0.05970 -0.08384 0.03869 0.04944 -0.06789 177 2PX -0.03274 0.06127 -0.01954 -0.04896 -0.04423 178 2PY -0.00381 0.03380 -0.04156 -0.02092 0.01549 179 2PZ -0.10983 0.02582 -0.01446 0.00307 -0.06105 180 3S -0.44869 0.32403 0.10949 -0.32776 0.21326 181 3PX -0.13630 -0.03576 0.13939 -0.02740 0.06191 182 3PY -0.10155 0.06153 0.04571 -0.04707 0.03205 183 3PZ 0.04486 -0.06618 -0.00050 -0.00477 0.05696 184 4XX 0.01357 0.00629 0.03792 -0.04703 -0.01155 185 4YY 0.01389 -0.03636 0.01509 0.05669 0.00081 186 4ZZ 0.01923 -0.04009 -0.01305 0.02835 -0.03899 187 4XY -0.01593 -0.01935 0.01311 0.03680 0.01754 188 4XZ 0.00868 -0.01950 0.00023 0.02890 0.01092 189 4YZ -0.00537 -0.02699 -0.01201 0.00725 -0.01497 96 97 98 99 100 V V V V V Eigenvalues -- 0.88232 0.88805 0.89108 0.89725 0.90402 1 1 C 1S -0.02137 -0.00680 0.00463 0.00554 -0.00763 2 2S 0.01132 0.10159 -0.14374 -0.02027 0.32311 3 2PX -0.21915 -0.07770 -0.06392 -0.00433 -0.19870 4 2PY 0.12659 -0.24833 -0.09338 0.08427 0.20398 5 2PZ 0.26863 0.38510 0.18954 -0.05491 0.36306 6 3S 0.25059 0.06387 1.07558 -0.75700 -0.90315 7 3PX 0.39099 0.32381 0.35932 0.05471 0.50405 8 3PY -0.19372 1.47978 0.48980 -0.66434 -0.63523 9 3PZ -0.87661 -2.04260 -1.23715 0.09710 -0.88011 10 4XX 0.02896 0.02088 -0.01246 -0.00048 0.02032 11 4YY -0.01099 -0.02737 -0.01762 -0.03670 0.00911 12 4ZZ -0.02057 0.03477 0.04448 0.02699 0.02661 13 4XY 0.03166 0.00489 0.00564 -0.06953 0.01817 14 4XZ -0.00050 -0.02677 -0.00986 -0.03469 0.04269 15 4YZ -0.07049 -0.02095 0.00326 0.04747 -0.04588 16 2 C 1S -0.02133 0.00682 -0.00471 0.00554 -0.00763 17 2S 0.01055 -0.10190 0.14384 -0.02009 0.32304 18 2PX -0.21913 0.07808 0.06330 -0.00409 -0.19868 19 2PY -0.12680 -0.24789 -0.09350 -0.08510 -0.20409 20 2PZ 0.26847 -0.38547 -0.18836 -0.05621 0.36294 21 3S 0.25465 -0.06248 -1.07271 -0.76048 -0.90291 22 3PX 0.39151 -0.32487 -0.35852 0.05323 0.50389 23 3PY 0.19477 1.47819 0.48794 0.66939 0.63590 24 3PZ -0.87740 2.04384 1.23423 0.10530 -0.87946 25 4XX 0.02889 -0.02090 0.01258 -0.00052 0.02031 26 4YY -0.01103 0.02740 0.01773 -0.03655 0.00910 27 4ZZ -0.02046 -0.03481 -0.04467 0.02676 0.02662 28 4XY -0.03164 0.00482 0.00529 0.06958 -0.01817 29 4XZ -0.00054 0.02678 0.00998 -0.03460 0.04268 30 4YZ 0.07041 -0.02098 0.00366 -0.04751 0.04589 31 3 C 1S 0.00060 0.01291 -0.01889 0.01041 0.01558 32 2S -0.13985 0.06876 0.36471 -0.13107 -0.01553 33 2PX -0.02534 0.20293 -0.00453 0.01542 -0.00089 34 2PY 0.21611 -0.08411 -0.56246 0.10708 0.24439 35 2PZ 0.08254 -0.18605 -0.22026 -0.06132 -0.01841 36 3S -0.17904 0.84716 -0.34292 0.35951 -0.09759 37 3PX 0.09559 -0.71796 -0.49718 -0.47080 -0.15731 38 3PY -0.76520 0.45483 1.66273 -0.41912 -0.79146 39 3PZ -0.45411 1.62349 1.10825 0.85686 0.22290 40 4XX -0.01890 0.01325 0.02535 0.01862 -0.00324 41 4YY 0.00721 0.00987 -0.06497 0.00373 0.03559 42 4ZZ -0.03126 0.01748 0.07999 -0.03182 -0.03983 43 4XY 0.02638 -0.00762 -0.02747 0.00934 0.00297 44 4XZ 0.02745 -0.03113 -0.00576 -0.02196 -0.03279 45 4YZ -0.01745 0.05797 0.04522 0.03374 -0.01632 46 4 C 1S 0.00606 -0.00290 0.00265 -0.02599 -0.00467 47 2S -0.41319 0.17306 0.01389 -0.02915 0.19124 48 2PX -0.10021 0.44444 -0.05133 -0.05747 0.11029 49 2PY 0.10045 0.11291 0.07044 -0.01930 -0.00372 50 2PZ 0.13728 0.23725 -0.33649 -0.04437 0.11723 51 3S 0.72222 -0.21566 -0.28270 0.75861 0.05640 52 3PX 0.09242 -1.51548 -0.07461 -0.08437 -0.37070 53 3PY -0.05412 -0.90311 -0.73471 -0.30746 -0.07366 54 3PZ -0.25263 -0.42161 1.16462 0.19809 -0.21889 55 4XX 0.01074 -0.03544 0.01373 -0.03488 -0.01978 56 4YY -0.07127 0.00135 -0.00131 0.03681 0.03706 57 4ZZ -0.00705 0.05814 -0.01595 -0.01896 0.02126 58 4XY -0.07032 0.02946 0.02374 -0.00850 -0.00993 59 4XZ 0.00603 -0.02381 0.02685 -0.03467 -0.04780 60 4YZ 0.00882 -0.00300 -0.03631 -0.05587 -0.01276 61 5 C 1S 0.00607 0.00292 -0.00253 -0.02600 -0.00466 62 2S -0.41322 -0.17256 -0.01537 -0.02945 0.19109 63 2PX -0.10069 -0.44436 0.05064 -0.05783 0.11018 64 2PY -0.10037 0.11311 0.06986 0.01997 0.00372 65 2PZ 0.13617 -0.23769 0.33672 -0.04308 0.11733 66 3S 0.72094 0.21373 0.28288 0.75977 0.05653 67 3PX 0.09403 1.51560 0.07630 -0.08163 -0.37006 68 3PY 0.05489 -0.90398 -0.73488 0.30190 0.07341 69 3PZ -0.24989 0.42213 -1.16597 0.19266 -0.21949 70 4XX 0.01080 0.03552 -0.01348 -0.03489 -0.01976 71 4YY -0.07126 -0.00135 0.00094 0.03680 0.03705 72 4ZZ -0.00714 -0.05813 0.01587 -0.01899 0.02123 73 4XY 0.07025 0.02938 0.02407 0.00863 0.00996 74 4XZ 0.00617 0.02391 -0.02671 -0.03472 -0.04780 75 4YZ -0.00873 -0.00300 -0.03648 0.05574 0.01277 76 6 C 1S 0.00050 -0.01293 0.01883 0.01046 0.01558 77 2S -0.13858 -0.06858 -0.36469 -0.13261 -0.01568 78 2PX -0.02555 -0.20305 0.00438 0.01491 -0.00088 79 2PY -0.21412 -0.08398 -0.56246 -0.10907 -0.24437 80 2PZ 0.08224 0.18594 0.22061 -0.06020 -0.01840 81 3S -0.18121 -0.84692 0.34119 0.36012 -0.09737 82 3PX 0.09533 0.71882 0.49912 -0.46655 -0.15711 83 3PY 0.75953 0.45408 1.66279 0.42533 0.79131 84 3PZ -0.45318 -1.62399 -1.11209 0.84944 0.22242 85 4XX -0.01879 -0.01329 -0.02549 0.01854 -0.00323 86 4YY 0.00692 -0.00988 0.06497 0.00393 0.03558 87 4ZZ -0.03098 -0.01739 -0.07994 -0.03214 -0.03984 88 4XY -0.02631 -0.00759 -0.02752 -0.00945 -0.00298 89 4XZ 0.02745 0.03114 0.00593 -0.02189 -0.03277 90 4YZ 0.01742 0.05802 0.04542 -0.03348 0.01633 91 7 H 1S -0.26155 -0.04366 -0.03400 0.31314 -0.18733 92 2S 0.83023 0.58259 0.29013 -0.08035 1.15487 93 8 H 1S -0.26136 0.04357 0.03196 0.31328 -0.18733 94 2S 0.82991 -0.58393 -0.28715 -0.08228 1.15469 95 9 H 1S 0.12113 0.00801 -0.34309 0.05310 0.27986 96 2S -0.58177 0.18648 1.46327 -0.38440 -0.70976 97 10 H 1S 0.29703 -0.27469 0.11442 -0.21157 -0.12979 98 2S -0.46945 1.08741 -0.31956 -0.02451 0.39459 99 11 H 1S 0.29745 0.27490 -0.11221 -0.21173 -0.12975 100 2S -0.47094 -1.08734 0.31686 -0.02445 0.39432 101 12 H 1S 0.11978 -0.00813 0.34313 0.05424 0.27988 102 2S -0.57647 -0.18576 -1.46302 -0.38975 -0.70975 103 13 H 1S 0.02966 -0.17688 0.02111 -0.32005 -0.10552 104 2S -0.29073 0.72324 -0.69494 0.23219 -0.16381 105 14 H 1S 0.02991 0.17717 -0.02026 -0.31993 -0.10547 106 2S -0.29292 -0.72278 0.69377 0.23441 -0.16367 107 15 C 1S 0.01459 0.00000 0.00002 -0.00425 0.01177 108 2S -0.12143 0.00061 0.00151 -0.79107 -0.10184 109 2PX 0.00988 -0.00016 -0.00055 0.27497 0.06514 110 2PY -0.00003 -0.00341 0.00624 -0.00001 -0.00001 111 2PZ -0.20269 0.00025 0.00007 -0.15267 -0.02872 112 3S 0.15191 -0.00150 -0.00409 2.08170 0.36105 113 3PX -0.20531 0.00015 0.00022 -0.22272 0.15414 114 3PY 0.00011 -0.00906 -0.06145 -0.00010 0.00002 115 3PZ 0.74349 -0.00056 0.00068 0.09574 -0.05895 116 4XX 0.05564 -0.00002 0.00010 -0.02242 -0.01680 117 4YY -0.05519 0.00005 0.00002 -0.03573 0.01913 118 4ZZ -0.00944 0.00001 -0.00002 0.00220 0.02531 119 4XY -0.00002 -0.01255 0.00059 0.00000 0.00000 120 4XZ -0.00023 0.00001 0.00003 -0.01684 0.01494 121 4YZ 0.00002 0.00489 -0.00418 0.00000 0.00000 122 16 C 1S -0.00491 0.00325 0.00748 0.00913 -0.00625 123 2S -0.39768 0.14962 0.03093 -0.21429 0.36039 124 2PX 0.15076 -0.05271 0.00015 -0.14326 0.00943 125 2PY 0.14599 -0.11979 0.09799 0.13304 -0.16694 126 2PZ 0.23006 -0.23768 0.21024 0.18849 -0.25254 127 3S 0.96525 -0.20345 -0.52296 0.49866 -0.83114 128 3PX -0.19154 -0.11939 0.26658 0.34825 -0.10289 129 3PY -0.39758 0.54097 -0.67957 -0.25503 0.45273 130 3PZ -0.42851 0.83637 -0.78697 -0.44578 0.58998 131 4XX -0.03890 0.01946 -0.02130 -0.02177 0.02827 132 4YY -0.01884 0.02142 -0.02185 -0.01309 0.01990 133 4ZZ -0.00334 0.00287 0.02029 0.01898 0.00554 134 4XY -0.02730 0.00253 -0.00113 -0.04096 0.04940 135 4XZ 0.00388 -0.00815 -0.00966 -0.05607 0.00381 136 4YZ 0.05369 -0.00739 0.01589 0.01935 -0.05179 137 17 C 1S -0.00489 -0.00327 -0.00753 0.00908 -0.00625 138 2S -0.39774 -0.14887 -0.03112 -0.21453 0.36022 139 2PX 0.15083 0.05278 0.00085 -0.14320 0.00946 140 2PY -0.14620 -0.11944 0.09801 -0.13274 0.16695 141 2PZ 0.23087 0.23727 -0.21031 0.18780 -0.25248 142 3S 0.96394 0.20174 0.52384 0.50063 -0.83091 143 3PX -0.19073 0.11917 -0.26838 0.34756 -0.10275 144 3PY 0.39973 0.54019 -0.67916 0.25316 -0.45253 145 3PZ -0.43163 -0.83543 0.78737 -0.44330 0.58950 146 4XX -0.03896 -0.01940 0.02122 -0.02169 0.02826 147 4YY -0.01891 -0.02138 0.02188 -0.01303 0.01990 148 4ZZ -0.00332 -0.00289 -0.02037 0.01887 0.00551 149 4XY 0.02730 0.00246 -0.00122 0.04095 -0.04940 150 4XZ 0.00387 0.00823 0.00990 -0.05601 0.00383 151 4YZ -0.05373 -0.00729 0.01583 -0.01928 0.05179 152 18 H 1S 0.02093 -0.00015 -0.00048 0.23780 0.18571 153 2S -0.53318 0.00085 0.00102 -0.80027 -0.16596 154 19 H 1S 0.14567 -0.06562 0.15900 0.16413 -0.22142 155 2S -0.76120 0.78441 -0.69961 -0.68186 0.92298 156 20 H 1S 0.14602 0.06519 -0.15924 0.16330 -0.22154 157 2S -0.76367 -0.78265 0.69987 -0.67962 0.92269 158 21 H 1S 0.20672 -0.00022 -0.00013 0.16748 0.05304 159 2S -0.04387 0.00039 0.00134 -0.66463 -0.06477 160 22 O 1S -0.00654 -0.00312 0.00204 -0.00257 0.00884 161 2S 0.06961 0.01710 -0.01057 -0.22848 -0.02628 162 2PX -0.09036 0.06264 -0.00441 -0.03042 0.07712 163 2PY 0.07763 0.04299 -0.00068 -0.20593 -0.15546 164 2PZ -0.05061 0.08831 -0.01970 -0.09996 0.08492 165 3S -0.08897 0.10414 -0.19114 0.28740 -0.15896 166 3PX 0.06688 -0.00285 -0.08776 0.16532 -0.13358 167 3PY -0.21578 -0.11048 0.05336 0.26974 0.34770 168 3PZ 0.04549 -0.05062 0.02647 0.06649 -0.12713 169 4XX -0.00987 0.00656 -0.01071 -0.07688 -0.00316 170 4YY 0.06137 0.00887 -0.01527 -0.06125 -0.03348 171 4ZZ 0.00616 0.00334 0.01278 -0.09612 0.00735 172 4XY -0.01313 -0.01404 0.02016 -0.03744 0.00434 173 4XZ 0.02068 0.00263 0.01087 0.01821 -0.00748 174 4YZ -0.00500 -0.00706 -0.00358 0.03302 -0.01018 175 23 O 1S -0.00653 0.00313 -0.00205 -0.00257 0.00884 176 2S 0.06948 -0.01683 0.01166 -0.22847 -0.02630 177 2PX -0.09049 -0.06253 0.00431 -0.03052 0.07710 178 2PY -0.07751 0.04273 -0.00166 0.20596 0.15549 179 2PZ -0.05082 -0.08809 0.01997 -0.10010 0.08483 180 3S -0.08955 -0.10440 0.18984 0.28807 -0.15904 181 3PX 0.06665 0.00262 0.08732 0.16574 -0.13364 182 3PY 0.21542 -0.11025 0.05503 -0.26969 -0.34780 183 3PZ 0.04568 0.05050 -0.02662 0.06662 -0.12702 184 4XX -0.00992 -0.00642 0.01101 -0.07682 -0.00316 185 4YY 0.06131 -0.00884 0.01566 -0.06120 -0.03347 186 4ZZ 0.00615 -0.00320 -0.01239 -0.09619 0.00733 187 4XY 0.01307 -0.01411 0.02002 0.03751 -0.00434 188 4XZ 0.02072 -0.00268 -0.01089 0.01817 -0.00748 189 4YZ 0.00499 -0.00702 -0.00342 -0.03305 0.01017 101 102 103 104 105 V V V V V Eigenvalues -- 0.91950 0.95056 0.96227 0.97337 0.98559 1 1 C 1S -0.00330 -0.00177 -0.00183 -0.00021 0.01005 2 2S 0.29428 -0.23086 -0.13980 0.41408 0.47077 3 2PX 0.03946 0.13862 -0.05347 0.02766 0.07730 4 2PY 0.10525 -0.12465 0.19164 0.22535 -0.08734 5 2PZ 0.09027 -0.16171 -0.06443 -0.03416 0.06212 6 3S -0.45366 0.64513 0.56182 -1.29618 -2.00021 7 3PX -0.12649 -0.22394 -0.10700 -0.43696 0.07671 8 3PY 0.06209 0.26502 -1.00037 -1.98286 0.70108 9 3PZ -0.00043 0.25010 0.60256 1.16842 -0.52221 10 4XX 0.02940 -0.00714 -0.00574 0.01882 0.03157 11 4YY 0.04955 -0.02603 0.02118 0.03617 -0.00084 12 4ZZ -0.03563 0.00573 -0.02243 -0.00812 0.03675 13 4XY 0.03044 0.01271 0.01628 0.00656 -0.02414 14 4XZ 0.00681 -0.00225 0.02805 0.02087 -0.02833 15 4YZ -0.04625 0.02891 -0.00579 0.00983 0.03069 16 2 C 1S -0.00330 -0.00178 0.00183 0.00021 -0.01005 17 2S 0.29427 -0.23090 0.13986 -0.41408 -0.47077 18 2PX 0.03952 0.13852 0.05333 -0.02774 -0.07735 19 2PY -0.10534 0.12447 0.19156 0.22531 -0.08731 20 2PZ 0.09021 -0.16167 0.06448 0.03421 -0.06210 21 3S -0.45365 0.64537 -0.56230 1.29592 2.00088 22 3PX -0.12676 -0.22399 0.10740 0.43746 -0.07671 23 3PY -0.06169 -0.26386 -0.99993 -1.98250 0.70062 24 3PZ -0.00020 0.25047 -0.60274 -1.16864 0.52206 25 4XX 0.02942 -0.00713 0.00574 -0.01883 -0.03157 26 4YY 0.04954 -0.02601 -0.02119 -0.03617 0.00085 27 4ZZ -0.03565 0.00569 0.02246 0.00814 -0.03677 28 4XY -0.03044 -0.01272 0.01632 0.00658 -0.02417 29 4XZ 0.00680 -0.00222 -0.02804 -0.02085 0.02834 30 4YZ 0.04625 -0.02891 -0.00581 0.00981 0.03074 31 3 C 1S -0.00458 -0.00594 0.00522 -0.00838 -0.01181 32 2S 0.31128 -0.30326 0.01760 0.16819 -0.14192 33 2PX -0.04564 -0.04969 0.03406 0.02387 -0.00371 34 2PY -0.38751 0.27612 0.01881 -0.18980 0.04388 35 2PZ -0.07844 -0.00682 0.04940 0.27822 0.21107 36 3S -0.66447 0.84317 -0.48344 -1.70590 0.72623 37 3PX 0.17131 0.21597 -0.16207 0.24303 0.21448 38 3PY 0.80634 -0.34712 -0.13478 0.27451 -0.19038 39 3PZ -0.05339 -0.19633 -0.54668 -2.11705 -0.57513 40 4XX -0.00387 -0.03733 0.01879 0.07710 0.00590 41 4YY -0.02877 0.02240 0.00613 -0.01799 -0.05911 42 4ZZ 0.08431 -0.03670 -0.02271 -0.07330 0.02616 43 4XY -0.01546 0.00400 0.05135 0.04805 -0.02970 44 4XZ 0.01147 0.02585 -0.02627 0.02439 -0.00076 45 4YZ -0.01145 -0.00129 0.01510 0.02650 -0.02532 46 4 C 1S 0.01139 0.00822 -0.02506 0.00752 -0.00996 47 2S -0.21551 -0.39448 0.70394 -0.17487 0.18491 48 2PX -0.15055 -0.30693 0.19998 -0.04006 0.10961 49 2PY 0.00983 0.19609 -0.21205 -0.01801 -0.17257 50 2PZ -0.17908 0.19509 -0.25216 0.08235 -0.02702 51 3S 0.19491 0.80520 -1.64147 -0.02108 -0.49503 52 3PX 0.39651 0.58485 -0.11394 0.74177 -0.05464 53 3PY -0.03921 -0.16870 0.43236 0.55862 0.90897 54 3PZ 0.22462 -0.32040 0.75647 0.12946 -0.16120 55 4XX 0.03286 0.00026 -0.02846 -0.10920 0.03230 56 4YY -0.04090 -0.07181 0.04725 -0.00718 0.02121 57 4ZZ -0.01777 0.00941 0.04871 0.09484 -0.03779 58 4XY 0.00978 -0.00395 0.01982 0.01476 0.00560 59 4XZ 0.02097 0.03068 -0.06511 0.03667 0.00143 60 4YZ 0.03205 0.06575 -0.00839 0.02976 -0.01078 61 5 C 1S 0.01139 0.00821 0.02506 -0.00752 0.00997 62 2S -0.21548 -0.39453 -0.70437 0.17413 -0.18458 63 2PX -0.15054 -0.30684 -0.20022 0.03986 -0.10954 64 2PY -0.00983 -0.19616 -0.21217 -0.01814 -0.17253 65 2PZ -0.17934 0.19504 0.25207 -0.08225 0.02685 66 3S 0.19473 0.80529 1.64249 0.02281 0.49400 67 3PX 0.39635 0.58463 0.11430 -0.74152 0.05459 68 3PY 0.03940 0.16856 0.43276 0.55904 0.90865 69 3PZ 0.22585 -0.31972 -0.75625 -0.12950 0.16163 70 4XX 0.03283 0.00015 0.02839 0.10919 -0.03228 71 4YY -0.04088 -0.07177 -0.04730 0.00706 -0.02118 72 4ZZ -0.01775 0.00947 -0.04867 -0.09484 0.03781 73 4XY -0.00981 0.00392 0.01983 0.01478 0.00559 74 4XZ 0.02100 0.03069 0.06517 -0.03655 -0.00146 75 4YZ -0.03206 -0.06578 -0.00837 0.02977 -0.01079 76 6 C 1S -0.00459 -0.00595 -0.00522 0.00837 0.01181 77 2S 0.31158 -0.30308 -0.01774 -0.16828 0.14226 78 2PX -0.04565 -0.04959 -0.03403 -0.02378 0.00376 79 2PY 0.38764 -0.27600 0.01881 -0.18980 0.04402 80 2PZ -0.07834 -0.00673 -0.04939 -0.27827 -0.21100 81 3S -0.66569 0.84200 0.48360 1.70585 -0.72720 82 3PX 0.17102 0.21571 0.16180 -0.24361 -0.21436 83 3PY -0.80645 0.34716 -0.13461 0.27445 -0.19069 84 3PZ -0.05374 -0.19701 0.54694 2.11734 0.57443 85 4XX -0.00386 -0.03729 -0.01879 -0.07710 -0.00587 86 4YY -0.02879 0.02238 -0.00612 0.01801 0.05909 87 4ZZ 0.08432 -0.03672 0.02268 0.07326 -0.02613 88 4XY 0.01547 -0.00405 0.05136 0.04804 -0.02972 89 4XZ 0.01145 0.02586 0.02627 -0.02440 0.00076 90 4YZ 0.01143 0.00126 0.01509 0.02649 -0.02530 91 7 H 1S -0.28603 0.09426 -0.12564 -0.16347 0.17210 92 2S 0.34993 -0.49406 0.03144 0.39402 0.24639 93 8 H 1S -0.28604 0.09407 0.12570 0.16347 -0.17222 94 2S 0.34990 -0.49374 -0.03123 -0.39389 -0.24629 95 9 H 1S -0.29935 0.18710 0.04282 -0.08067 -0.08775 96 2S 0.93906 -0.59455 -0.14564 0.45990 0.00365 97 10 H 1S 0.15862 0.21092 -0.54818 -0.14267 -0.07344 98 2S -0.47299 -0.66939 0.93323 0.00476 0.35392 99 11 H 1S 0.15866 0.21075 0.54828 0.14290 0.07344 100 2S -0.47308 -0.66885 -0.93367 -0.00546 -0.35361 101 12 H 1S -0.29952 0.18694 -0.04289 0.08065 0.08767 102 2S 0.93948 -0.59430 0.14552 -0.46005 -0.00321 103 13 H 1S 0.10637 0.38368 0.32180 -0.45450 0.25610 104 2S 0.05734 -0.74665 -1.05341 0.37154 -0.51811 105 14 H 1S 0.10621 0.38333 -0.32171 0.45478 -0.25609 106 2S 0.05693 -0.74645 1.05316 -0.37223 0.51847 107 15 C 1S -0.00175 -0.00921 0.00000 0.00000 0.00000 108 2S -0.63046 -0.22677 0.00002 -0.00007 0.00009 109 2PX 0.31091 0.17997 -0.00003 0.00007 -0.00005 110 2PY 0.00000 -0.00004 0.05364 0.07030 -0.11001 111 2PZ -0.09718 0.10641 0.00000 -0.00003 -0.00001 112 3S 1.69421 0.75665 -0.00006 0.00027 -0.00031 113 3PX -0.24905 -0.10108 0.00006 0.00003 -0.00001 114 3PY -0.00001 0.00010 -0.19194 -0.09747 0.42782 115 3PZ 0.02694 -0.62192 0.00002 -0.00004 0.00011 116 4XX -0.03712 -0.07260 0.00001 -0.00003 0.00002 117 4YY -0.04323 0.02752 0.00000 0.00001 -0.00001 118 4ZZ 0.02589 0.02302 0.00000 0.00002 0.00000 119 4XY 0.00000 -0.00002 0.02465 0.05422 -0.03406 120 4XZ 0.00282 -0.00555 0.00000 0.00001 -0.00001 121 4YZ 0.00000 0.00000 0.00082 -0.03208 -0.04364 122 16 C 1S 0.00372 0.00230 0.00986 0.01329 -0.00074 123 2S 0.12460 0.24939 0.19012 -0.04702 -0.64289 124 2PX -0.09306 -0.15010 0.04024 0.05839 -0.02030 125 2PY -0.03904 -0.07760 0.07902 -0.05725 -0.05211 126 2PZ 0.04475 -0.06238 0.08619 0.00472 0.26748 127 3S -0.18177 -0.67253 -1.06307 0.19879 2.50806 128 3PX 0.15109 0.30294 0.07907 -0.63723 -0.40937 129 3PY 0.08813 0.29811 -0.66515 0.29482 0.62069 130 3PZ -0.02552 0.14331 -0.52798 0.19368 -0.72075 131 4XX 0.02842 0.00519 -0.00123 -0.01167 -0.00744 132 4YY -0.00142 0.00942 -0.00905 0.00977 0.00057 133 4ZZ 0.00308 0.00926 0.01371 0.01910 -0.02252 134 4XY 0.02314 -0.01128 -0.01149 -0.00042 0.00698 135 4XZ -0.02626 -0.01702 0.00278 0.01189 -0.01173 136 4YZ 0.01464 -0.07993 0.00316 0.00797 0.01047 137 17 C 1S 0.00373 0.00231 -0.00986 -0.01329 0.00073 138 2S 0.12457 0.24969 -0.19017 0.04718 0.64283 139 2PX -0.09302 -0.15005 -0.04025 -0.05848 0.02038 140 2PY 0.03909 0.07766 0.07902 -0.05718 -0.05213 141 2PZ 0.04487 -0.06250 -0.08625 -0.00466 -0.26753 142 3S -0.18131 -0.67356 1.06313 -0.19914 -2.50781 143 3PX 0.15077 0.30261 -0.07910 0.63739 0.40922 144 3PY -0.08848 -0.29814 -0.66515 0.29452 0.62084 145 3PZ -0.02561 0.14374 0.52807 -0.19369 0.72084 146 4XX 0.02841 0.00521 0.00122 0.01167 0.00745 147 4YY -0.00141 0.00943 0.00904 -0.00977 -0.00057 148 4ZZ 0.00310 0.00927 -0.01370 -0.01906 0.02250 149 4XY -0.02314 0.01129 -0.01148 -0.00045 0.00697 150 4XZ -0.02628 -0.01701 -0.00278 -0.01190 0.01173 151 4YZ -0.01465 0.07994 0.00316 0.00801 0.01044 152 18 H 1S 0.30397 0.15595 -0.00002 0.00007 -0.00002 153 2S -0.72404 0.04724 0.00003 -0.00011 0.00002 154 19 H 1S 0.01088 -0.15511 0.05321 0.17768 0.18521 155 2S 0.05182 0.57681 -0.43584 0.10258 -0.86954 156 20 H 1S 0.01109 -0.15513 -0.05319 -0.17768 -0.18519 157 2S 0.05168 0.57729 0.43580 -0.10228 0.86940 158 21 H 1S 0.18763 -0.03785 -0.00002 0.00003 0.00000 159 2S -0.64857 -0.38018 0.00006 -0.00007 0.00009 160 22 O 1S 0.00305 0.00299 0.00211 -0.00135 0.00232 161 2S -0.08000 -0.08931 -0.10182 -0.19498 0.21934 162 2PX 0.11504 0.02830 -0.01999 0.04357 0.05852 163 2PY -0.15134 -0.10380 -0.08887 -0.23637 0.06530 164 2PZ 0.04848 -0.02427 -0.11119 0.14184 0.32044 165 3S 0.01597 0.16720 0.02016 0.54831 -0.29820 166 3PX -0.06909 0.06688 -0.10288 -0.01619 0.03491 167 3PY 0.27604 0.22135 0.18427 0.29850 -0.15362 168 3PZ -0.05881 0.03327 0.16015 -0.23837 -0.59683 169 4XX -0.03934 0.01363 -0.04772 -0.07277 0.10711 170 4YY -0.02900 -0.06256 -0.02845 -0.02161 0.07286 171 4ZZ -0.02120 -0.03374 -0.02373 -0.07955 0.03749 172 4XY -0.02842 0.00123 0.01336 -0.00088 -0.01077 173 4XZ -0.00960 -0.01254 0.00891 -0.01056 -0.01984 174 4YZ 0.01981 0.01955 -0.00567 -0.00001 0.00771 175 23 O 1S 0.00305 0.00299 -0.00211 0.00136 -0.00232 176 2S -0.08007 -0.08950 0.10181 0.19495 -0.21932 177 2PX 0.11505 0.02830 0.01998 -0.04351 -0.05855 178 2PY 0.15138 0.10394 -0.08885 -0.23625 0.06523 179 2PZ 0.04854 -0.02429 0.11118 -0.14191 -0.32045 180 3S 0.01616 0.16763 -0.02018 -0.54829 0.29817 181 3PX -0.06907 0.06685 0.10288 0.01615 -0.03496 182 3PY -0.27603 -0.22154 0.18423 0.29825 -0.15346 183 3PZ -0.05893 0.03333 -0.16016 0.23844 0.59687 184 4XX -0.03936 0.01355 0.04771 0.07280 -0.10713 185 4YY -0.02903 -0.06260 0.02845 0.02157 -0.07283 186 4ZZ -0.02121 -0.03380 0.02372 0.07953 -0.03748 187 4XY 0.02841 -0.00124 0.01336 -0.00088 -0.01077 188 4XZ -0.00960 -0.01253 -0.00891 0.01055 0.01985 189 4YZ -0.01981 -0.01954 -0.00567 -0.00002 0.00772 106 107 108 109 110 V V V V V Eigenvalues -- 1.01134 1.05345 1.07616 1.12041 1.12969 1 1 C 1S 0.01225 -0.01782 -0.00088 -0.01790 -0.01863 2 2S 0.25338 -0.46967 -0.26354 -0.56940 -0.57907 3 2PX -0.10728 0.18213 0.03428 -0.01037 -0.01584 4 2PY -0.17242 -0.19591 0.00218 -0.03418 0.08311 5 2PZ 0.16643 0.01377 0.00173 0.08431 0.13584 6 3S -0.94740 1.63380 1.27554 2.12909 1.08283 7 3PX 0.47106 -0.43299 0.22179 0.13381 0.18823 8 3PY 1.85644 1.08463 0.14412 0.46772 -0.22554 9 3PZ -1.14222 0.23222 -0.57207 -0.77035 -0.74671 10 4XX -0.01238 0.01702 -0.00578 0.01737 0.06987 11 4YY -0.01804 -0.01079 -0.00343 -0.08721 -0.09313 12 4ZZ 0.06835 -0.06250 0.00049 0.00414 -0.03711 13 4XY -0.00525 0.08434 0.00271 -0.00965 -0.08913 14 4XZ -0.02144 0.00017 0.01906 0.01583 -0.02455 15 4YZ 0.00003 -0.00550 -0.00299 -0.06775 -0.03640 16 2 C 1S -0.01225 -0.01782 0.00087 -0.01790 -0.01862 17 2S -0.25328 -0.47001 0.26319 -0.56972 -0.57929 18 2PX 0.10729 0.18203 -0.03416 -0.01032 -0.01561 19 2PY -0.17240 0.19601 0.00231 0.03423 -0.08293 20 2PZ -0.16643 0.01387 -0.00173 0.08431 0.13574 21 3S 0.94712 1.63511 -1.27431 2.13067 1.08573 22 3PX -0.47133 -0.43211 -0.22206 0.13279 0.18602 23 3PY 1.85639 -1.08591 0.14334 -0.46788 0.22555 24 3PZ 1.14232 0.23021 0.57215 -0.76870 -0.74346 25 4XX 0.01238 0.01706 0.00579 0.01729 0.06966 26 4YY 0.01804 -0.01083 0.00342 -0.08723 -0.09312 27 4ZZ -0.06834 -0.06252 -0.00053 0.00417 -0.03694 28 4XY -0.00526 -0.08432 0.00266 0.00961 0.08906 29 4XZ 0.02145 0.00012 -0.01906 0.01593 -0.02434 30 4YZ 0.00003 0.00548 -0.00298 0.06785 0.03659 31 3 C 1S -0.00566 -0.00337 -0.01649 0.00760 0.00633 32 2S -0.48269 -0.25518 -0.05867 0.61519 0.39302 33 2PX 0.10997 0.03868 -0.11548 -0.14485 -0.00082 34 2PY 0.04364 0.00351 0.04984 -0.02584 -0.04814 35 2PZ -0.08666 0.12294 -0.12827 0.13268 0.02135 36 3S 1.94326 0.18226 0.89672 -2.09864 -1.58702 37 3PX -0.27109 0.33463 -0.10016 0.46170 -0.15472 38 3PY -0.15710 0.67690 0.28460 -0.41946 -0.55482 39 3PZ 1.00251 -0.89530 0.71258 -1.01367 -0.02042 40 4XX 0.01341 -0.09736 -0.04947 0.03102 0.08609 41 4YY -0.08138 0.08021 0.01173 0.03446 -0.00396 42 4ZZ 0.02777 -0.01446 0.01840 -0.01993 -0.03867 43 4XY -0.02209 0.03289 0.01680 -0.00435 0.06986 44 4XZ 0.02107 0.03611 -0.00034 -0.03609 -0.01525 45 4YZ -0.00761 -0.04068 0.00559 0.01064 0.01078 46 4 C 1S -0.00786 0.00179 0.00037 0.00452 -0.00749 47 2S -0.10833 0.30131 -0.00415 0.02726 -0.13443 48 2PX -0.05109 0.13010 -0.00559 0.11847 0.08291 49 2PY -0.00840 -0.01768 0.04178 -0.05594 -0.02281 50 2PZ 0.03563 -0.17467 -0.06268 0.13841 0.18892 51 3S 0.60020 -1.23062 -0.09741 -0.31029 0.70915 52 3PX 0.08923 0.17962 -0.07237 -0.32705 -0.46395 53 3PY 0.06850 0.11273 -0.38081 0.27697 -0.07439 54 3PZ -0.25819 0.08645 0.09188 -0.17406 -0.23299 55 4XX 0.01777 0.03250 0.00949 0.00155 -0.04834 56 4YY -0.00181 0.04878 -0.00450 -0.00916 -0.02338 57 4ZZ -0.03097 -0.04382 -0.01453 0.01679 0.05298 58 4XY -0.00477 -0.02493 -0.00663 0.01107 -0.03045 59 4XZ 0.00641 -0.06073 -0.00507 0.01927 -0.02582 60 4YZ -0.01708 0.09330 0.00054 -0.03594 -0.06474 61 5 C 1S 0.00787 0.00180 -0.00037 0.00446 -0.00762 62 2S 0.10866 0.30122 0.00422 0.02653 -0.13603 63 2PX 0.05112 0.13019 0.00567 0.11811 0.08230 64 2PY -0.00841 0.01757 0.04178 0.05592 0.02277 65 2PZ -0.03556 -0.17459 0.06262 0.13849 0.18884 66 3S -0.60086 -1.23019 0.09698 -0.30777 0.71402 67 3PX -0.08927 0.17900 0.07245 -0.32512 -0.46033 68 3PY 0.06834 -0.11204 -0.38079 -0.27675 0.07616 69 3PZ 0.25802 0.08648 -0.09198 -0.17433 -0.23279 70 4XX -0.01777 0.03254 -0.00946 0.00138 -0.04866 71 4YY 0.00186 0.04882 0.00452 -0.00920 -0.02348 72 4ZZ 0.03098 -0.04390 0.01448 0.01688 0.05314 73 4XY -0.00476 0.02497 -0.00663 -0.01106 0.03055 74 4XZ -0.00643 -0.06069 0.00502 0.01927 -0.02585 75 4YZ -0.01707 -0.09324 0.00048 0.03589 0.06464 76 6 C 1S 0.00566 -0.00338 0.01649 0.00760 0.00634 77 2S 0.48254 -0.25523 0.05854 0.61420 0.39129 78 2PX -0.10998 0.03868 0.11551 -0.14476 -0.00048 79 2PY 0.04351 -0.00374 0.04982 0.02622 0.04931 80 2PZ 0.08667 0.12285 0.12839 0.13253 0.02106 81 3S -1.94265 0.18415 -0.89689 -2.09770 -1.58688 82 3PX 0.27129 0.33429 0.10039 0.46090 -0.15685 83 3PY -0.15680 -0.67657 0.28440 0.41904 0.55181 84 3PZ -1.00257 -0.89381 -0.71314 -1.01347 -0.01963 85 4XX -0.01339 -0.09741 0.04940 0.03112 0.08629 86 4YY 0.08137 0.08018 -0.01167 0.03437 -0.00408 87 4ZZ -0.02779 -0.01440 -0.01840 -0.02004 -0.03886 88 4XY -0.02210 -0.03289 0.01680 0.00428 -0.07004 89 4XZ -0.02107 0.03605 0.00036 -0.03596 -0.01491 90 4YZ -0.00760 0.04070 0.00561 -0.01071 -0.01088 91 7 H 1S 0.04810 -0.31586 0.05798 0.01491 0.12074 92 2S 0.16497 -0.57642 -0.00098 -0.07555 0.11715 93 8 H 1S -0.04807 -0.31555 -0.05816 0.01407 0.11931 94 2S -0.16483 -0.57625 0.00061 -0.07621 0.11591 95 9 H 1S -0.12902 0.35156 0.02066 -0.06612 -0.18997 96 2S -0.19430 -0.08055 -0.07442 0.23483 0.12586 97 10 H 1S 0.00981 -0.14396 0.03352 0.06504 0.01746 98 2S -0.17952 0.22757 -0.11808 0.28476 0.22342 99 11 H 1S -0.00982 -0.14382 -0.03362 0.06449 0.01618 100 2S 0.17973 0.22755 0.11818 0.28377 0.22137 101 12 H 1S 0.12912 0.35143 -0.02043 -0.06616 -0.18957 102 2S 0.19401 -0.08090 0.07432 0.23497 0.12715 103 13 H 1S 0.11749 -0.15186 0.03938 0.04293 -0.02165 104 2S 0.05271 0.45508 -0.05966 -0.12364 -0.38611 105 14 H 1S -0.11751 -0.15200 -0.03951 0.04297 -0.02149 106 2S -0.05267 0.45550 0.05985 -0.12294 -0.38464 107 15 C 1S 0.00000 -0.00528 0.00000 0.05235 -0.05099 108 2S -0.00004 -0.08703 0.00005 0.81817 -0.78585 109 2PX -0.00003 0.22098 0.00009 0.16827 0.10893 110 2PY 0.16914 -0.00003 0.12326 0.00008 0.00015 111 2PZ -0.00004 -0.07482 0.00000 0.07337 0.00853 112 3S 0.00001 0.40719 -0.00003 -1.40399 1.65013 113 3PX 0.00008 -0.15075 -0.00011 -0.15867 -0.25150 114 3PY -0.56944 0.00009 -0.52679 -0.00019 0.00005 115 3PZ 0.00014 0.12849 -0.00002 -0.58012 -0.19281 116 4XX 0.00000 -0.08742 -0.00002 0.02819 -0.20965 117 4YY -0.00002 0.02556 0.00001 0.10919 -0.00381 118 4ZZ 0.00000 0.02369 0.00001 0.02921 0.03407 119 4XY 0.06237 0.00002 -0.05632 0.00006 0.00014 120 4XZ 0.00002 0.04279 0.00001 -0.07605 0.09097 121 4YZ 0.02634 0.00005 -0.19724 0.00005 0.00004 122 16 C 1S -0.01205 0.01974 0.00241 -0.01327 0.01069 123 2S -0.49443 0.16886 0.42431 0.10510 0.37624 124 2PX -0.01274 -0.02779 0.16502 0.02628 0.09759 125 2PY 0.02542 0.15424 0.10222 -0.06216 0.04517 126 2PZ 0.01013 0.22995 0.07962 0.09275 0.07933 127 3S 0.69358 0.09720 -2.26573 -0.04088 -0.18004 128 3PX 0.42210 -0.08950 0.12817 -0.24049 -0.05874 129 3PY -0.10796 -0.35114 -1.61301 0.25644 -0.35443 130 3PZ -0.65457 -0.37856 -1.17946 0.03182 -0.13477 131 4XX -0.05502 0.03035 0.06582 -0.09509 0.00075 132 4YY -0.01492 0.03872 -0.01312 0.00410 0.05310 133 4ZZ -0.04771 -0.03891 -0.05620 0.06808 -0.02812 134 4XY -0.00481 0.04592 0.03780 0.06905 0.03430 135 4XZ 0.09752 0.00821 0.02846 -0.02209 -0.02335 136 4YZ -0.02184 0.01032 -0.03334 0.02461 -0.07035 137 17 C 1S 0.01205 0.01974 -0.00240 -0.01326 0.01071 138 2S 0.49439 0.16911 -0.42426 0.10448 0.37470 139 2PX 0.01274 -0.02770 -0.16506 0.02604 0.09688 140 2PY 0.02545 -0.15421 0.10213 0.06258 -0.04441 141 2PZ -0.01017 0.22997 -0.07952 0.09290 0.07961 142 3S -0.69347 0.09620 2.26588 -0.03804 -0.17527 143 3PX -0.42215 -0.08942 -0.12831 -0.23974 -0.05554 144 3PY -0.10794 0.35161 -1.61279 -0.25844 0.35100 145 3PZ 0.65472 -0.37912 1.17934 0.03038 -0.13902 146 4XX 0.05505 0.03039 -0.06583 -0.09498 0.00094 147 4YY 0.01491 0.03873 0.01313 0.00412 0.05310 148 4ZZ 0.04770 -0.03895 0.05619 0.06799 -0.02837 149 4XY -0.00482 -0.04594 0.03776 -0.06905 -0.03431 150 4XZ -0.09752 0.00822 -0.02845 -0.02207 -0.02320 151 4YZ -0.02184 -0.01029 -0.03336 -0.02452 0.07055 152 18 H 1S -0.00002 0.09883 0.00004 0.20899 0.00252 153 2S -0.00006 -0.27749 -0.00001 0.53730 -0.37935 154 19 H 1S -0.13601 0.12898 -0.39387 0.13691 -0.11503 155 2S -0.41751 -0.44696 -0.30557 -0.03878 0.04156 156 20 H 1S 0.13596 0.12866 0.39398 0.13638 -0.11637 157 2S 0.41762 -0.44679 0.30527 -0.03872 0.04114 158 21 H 1S 0.00001 0.14554 0.00005 0.09510 -0.08854 159 2S 0.00006 -0.23287 -0.00010 0.08129 -0.55428 160 22 O 1S 0.01097 0.00403 -0.00323 0.00409 0.00960 161 2S -0.21408 0.13385 -0.26011 -0.02705 0.20268 162 2PX 0.08267 0.13816 0.24212 -0.17346 0.12439 163 2PY -0.31251 -0.04455 -0.12099 -0.28201 0.23574 164 2PZ -0.23530 0.04141 0.32219 -0.12930 -0.05330 165 3S 0.27838 -0.21638 0.26783 0.14225 -0.58449 166 3PX -0.35650 -0.13192 -0.57807 0.22593 -0.11780 167 3PY 0.54126 -0.01246 0.34050 0.45929 -0.36108 168 3PZ 0.39143 0.02102 -0.40832 0.32260 0.16109 169 4XX -0.10165 0.05196 -0.01142 0.00708 0.13803 170 4YY 0.00616 -0.00953 -0.06239 0.02036 -0.06407 171 4ZZ -0.09335 0.06536 -0.15920 -0.07785 0.11537 172 4XY -0.02737 0.03286 -0.01447 0.04614 0.01562 173 4XZ -0.03507 -0.03610 0.11676 -0.02201 -0.01781 174 4YZ 0.01414 0.00336 0.02749 0.00971 -0.00053 175 23 O 1S -0.01097 0.00403 0.00323 0.00410 0.00963 176 2S 0.21414 0.13377 0.26016 -0.02687 0.20317 177 2PX -0.08259 0.13829 -0.24204 -0.17359 0.12432 178 2PY -0.31256 0.04457 -0.12093 0.28164 -0.23648 179 2PZ 0.23532 0.04163 -0.32213 -0.12907 -0.05323 180 3S -0.27861 -0.21639 -0.26787 0.14133 -0.58728 181 3PX 0.35630 -0.13219 0.57799 0.22593 -0.11862 182 3PY 0.54127 0.01236 0.34047 -0.45857 0.36233 183 3PZ -0.39147 0.02075 0.40829 0.32227 0.16133 184 4XX 0.10165 0.05197 0.01145 0.00722 0.13832 185 4YY -0.00614 -0.00954 0.06237 0.02039 -0.06395 186 4ZZ 0.09339 0.06529 0.15922 -0.07783 0.11546 187 4XY -0.02735 -0.03286 -0.01450 -0.04613 -0.01557 188 4XZ 0.03507 -0.03604 -0.11678 -0.02190 -0.01765 189 4YZ 0.01415 -0.00338 0.02751 -0.00970 0.00059 111 112 113 114 115 V V V V V Eigenvalues -- 1.14031 1.14813 1.19961 1.20299 1.25152 1 1 C 1S -0.00075 0.01035 -0.00784 0.01092 0.00998 2 2S -0.12005 0.38190 -0.00098 0.34141 0.07774 3 2PX 0.04013 -0.06517 -0.01248 0.12725 0.09262 4 2PY -0.04151 0.05399 -0.03338 -0.07511 -0.02315 5 2PZ -0.00580 0.00930 -0.02685 -0.15336 -0.07798 6 3S 0.77032 -1.15651 0.17791 0.03858 -0.64720 7 3PX -0.52524 -0.06340 -0.14325 -0.26606 -0.17504 8 3PY 0.20992 -0.16368 0.29296 -0.74018 -0.15678 9 3PZ 0.72214 0.39609 0.21980 0.98351 0.52244 10 4XX -0.04344 -0.01561 -0.00095 -0.03699 -0.03399 11 4YY -0.00522 0.04669 0.01647 0.01081 0.04269 12 4ZZ 0.02907 0.01733 -0.03716 0.06281 0.01601 13 4XY 0.02922 0.05028 0.01008 -0.01468 -0.14153 14 4XZ 0.05655 -0.00737 -0.07813 0.01007 -0.02795 15 4YZ -0.04881 0.05243 -0.01000 -0.03747 -0.00605 16 2 C 1S 0.00068 0.01034 -0.00808 -0.01075 0.00991 17 2S 0.11758 0.38168 -0.00866 -0.34138 0.07625 18 2PX -0.04040 -0.06504 -0.01553 -0.12716 0.09272 19 2PY -0.04204 -0.05389 0.03161 -0.07607 0.02299 20 2PZ 0.00663 0.00924 -0.02327 0.15409 -0.07788 21 3S -0.76567 -1.15494 0.17652 -0.04247 -0.64480 22 3PX 0.52638 -0.06464 -0.13582 0.26988 -0.17652 23 3PY 0.21141 0.16322 -0.30896 -0.73250 0.15619 24 3PZ -0.72602 0.39808 0.19543 -0.98947 0.52334 25 4XX 0.04370 -0.01569 -0.00005 0.03708 -0.03391 26 4YY 0.00477 0.04667 0.01623 -0.01125 0.04271 27 4ZZ -0.02908 0.01738 -0.03862 -0.06199 0.01574 28 4XY 0.02957 -0.05035 -0.01036 -0.01456 0.14148 29 4XZ -0.05650 -0.00724 -0.07846 -0.00830 -0.02788 30 4YZ -0.04869 -0.05232 0.00905 -0.03768 0.00607 31 3 C 1S 0.00034 -0.03051 0.00094 0.01807 -0.02267 32 2S -0.48235 -0.55075 0.17920 0.14620 -0.44876 33 2PX 0.09359 -0.03411 -0.12437 -0.06214 0.09821 34 2PY -0.23636 -0.11076 -0.13402 -0.37633 0.02447 35 2PZ -0.07273 0.00469 -0.05182 -0.04283 0.00611 36 3S 0.30780 2.12443 -0.60314 -1.70234 0.84747 37 3PX -0.57853 0.31721 0.06251 0.53579 -0.73309 38 3PY 0.44663 0.55786 0.59180 1.78127 -0.18422 39 3PZ 0.24930 -0.07797 0.14891 0.07448 0.55826 40 4XX 0.05168 -0.02267 -0.10572 -0.06157 -0.02829 41 4YY -0.04503 -0.03278 0.08825 0.13495 -0.00643 42 4ZZ -0.04527 -0.00928 0.01587 -0.02808 -0.03850 43 4XY 0.04820 -0.02075 0.06523 0.00000 -0.01032 44 4XZ 0.07613 0.04114 0.01915 0.07242 -0.04155 45 4YZ 0.02992 0.00379 -0.00272 -0.06607 0.02945 46 4 C 1S -0.03029 0.02186 -0.02560 0.01316 -0.04969 47 2S -0.35240 0.37205 -0.41172 0.15495 -1.01095 48 2PX -0.15286 0.12475 0.10281 0.16731 0.18930 49 2PY -0.00312 -0.04696 -0.01603 -0.05163 -0.10150 50 2PZ -0.02797 -0.01092 -0.02805 -0.01940 -0.03565 51 3S 1.22047 -1.52822 0.93942 -1.47677 2.07779 52 3PX 0.84427 0.03102 -0.08606 -0.71261 -0.42330 53 3PY -0.28549 0.37118 -0.33365 -1.10600 -0.20825 54 3PZ 0.19071 -0.30367 -0.10001 -0.40798 0.15197 55 4XX -0.08633 0.00664 0.00658 0.07625 -0.05022 56 4YY -0.01135 0.03132 -0.03866 -0.01681 -0.08258 57 4ZZ 0.04051 0.02225 -0.03402 -0.04544 -0.02765 58 4XY -0.01961 -0.07477 -0.03813 -0.05544 0.01029 59 4XZ 0.00164 0.01787 -0.08416 0.00488 0.03987 60 4YZ 0.01179 0.01884 0.10186 0.04529 -0.05641 61 5 C 1S 0.03033 0.02179 -0.02586 -0.01250 -0.04972 62 2S 0.35294 0.37131 -0.41479 -0.14398 -1.01099 63 2PX 0.15362 0.12441 0.09909 -0.16974 0.18901 64 2PY -0.00286 0.04699 0.01483 -0.05207 0.10143 65 2PZ 0.02920 -0.01091 -0.02763 0.02025 -0.03544 66 3S -1.22149 -1.52577 0.97128 1.45222 2.08017 67 3PX -0.84693 0.03291 -0.07025 0.71411 -0.42223 68 3PY -0.28644 -0.37067 0.30806 -1.11390 0.20621 69 3PZ -0.19305 -0.30386 -0.09044 0.40940 0.15247 70 4XX 0.08612 0.00646 0.00495 -0.07626 -0.05035 71 4YY 0.01134 0.03130 -0.03821 0.01780 -0.08255 72 4ZZ -0.04016 0.02232 -0.03310 0.04622 -0.02753 73 4XY -0.01942 0.07482 0.03689 -0.05636 -0.01045 74 4XZ -0.00154 0.01789 -0.08424 -0.00306 0.03988 75 4YZ 0.01224 -0.01886 -0.10079 0.04751 0.05647 76 6 C 1S -0.00036 -0.03051 0.00054 -0.01806 -0.02270 77 2S 0.48364 -0.55184 0.17653 -0.14953 -0.44892 78 2PX -0.09373 -0.03397 -0.12310 0.06486 0.09827 79 2PY -0.23606 0.11130 0.12510 -0.37932 -0.02500 80 2PZ 0.07306 0.00457 -0.05069 0.04387 0.00612 81 3S -0.31283 2.12513 -0.56426 1.71451 0.84900 82 3PX 0.57902 0.31650 0.05116 -0.53644 -0.73425 83 3PY 0.44930 -0.55891 -0.55096 1.79491 0.18774 84 3PZ -0.25063 -0.07764 0.14666 -0.07784 0.55759 85 4XX -0.05119 -0.02258 -0.10437 0.06405 -0.02817 86 4YY 0.04494 -0.03286 0.08523 -0.13699 -0.00665 87 4ZZ 0.04498 -0.00938 0.01657 0.02781 -0.03848 88 4XY 0.04805 0.02066 -0.06516 0.00151 0.01039 89 4XZ -0.07626 0.04132 0.01736 -0.07277 -0.04168 90 4YZ 0.02982 -0.00384 0.00127 -0.06608 -0.02962 91 7 H 1S -0.36964 -0.07013 -0.13219 -0.06419 -0.01838 92 2S -0.32694 0.13729 -0.18909 -0.21381 -0.26561 93 8 H 1S 0.37022 -0.07099 -0.12995 0.06747 -0.01903 94 2S 0.32808 0.13643 -0.18335 0.21886 -0.26648 95 9 H 1S 0.02243 -0.10253 0.12102 0.54112 -0.11283 96 2S 0.16301 0.03403 0.28846 0.84953 -0.30846 97 10 H 1S -0.29767 0.06920 -0.17732 0.11678 -0.17671 98 2S -0.48276 0.29232 -0.06644 0.24832 -0.14667 99 11 H 1S 0.29816 0.06863 -0.17971 -0.11235 -0.17689 100 2S 0.48500 0.29132 -0.07169 -0.24608 -0.14695 101 12 H 1S -0.02363 -0.10243 0.10871 -0.54388 -0.11389 102 2S -0.16243 0.03443 0.26897 -0.85565 -0.30997 103 13 H 1S 0.00743 0.05970 -0.11641 0.17071 -0.16685 104 2S 0.29352 0.16088 -0.32486 0.09415 -0.35611 105 14 H 1S -0.00726 0.05982 -0.12038 -0.16784 -0.16712 106 2S -0.29507 0.16166 -0.32741 -0.08641 -0.35628 107 15 C 1S -0.00003 0.00536 -0.03740 0.00040 0.03727 108 2S -0.00043 0.08051 -0.59422 0.00622 0.59547 109 2PX 0.00047 0.04547 -0.08265 0.00093 -0.02462 110 2PY -0.08546 0.00007 0.00060 0.05382 0.00004 111 2PZ -0.00004 -0.04812 0.14551 -0.00161 -0.07812 112 3S 0.00096 -0.28345 1.68910 -0.01807 -1.71756 113 3PX -0.00068 -0.17353 -0.16478 0.00179 -0.00860 114 3PY 0.01203 -0.00003 -0.00337 -0.28549 0.00008 115 3PZ -0.00114 -0.44304 -0.52675 0.00579 0.40267 116 4XX -0.00056 -0.12855 0.07277 -0.00092 0.05272 117 4YY 0.00016 0.02214 -0.06309 0.00074 -0.03782 118 4ZZ 0.00022 0.09971 -0.04312 0.00048 0.04173 119 4XY -0.06630 0.00006 -0.00018 -0.01339 -0.00001 120 4XZ 0.00014 -0.03808 -0.13922 0.00163 -0.00369 121 4YZ -0.02378 0.00001 -0.00001 -0.00210 -0.00007 122 16 C 1S 0.00520 0.01875 0.00863 -0.00233 0.01885 123 2S -0.36839 0.18834 0.42472 -0.15797 0.48287 124 2PX -0.17533 0.01035 0.16516 -0.06226 0.21591 125 2PY -0.20091 0.00349 0.02087 0.12764 -0.09721 126 2PZ 0.08655 0.00367 -0.07647 -0.13044 -0.01920 127 3S 1.25895 0.01655 -1.12113 -0.59278 -0.80998 128 3PX 0.78822 -0.43551 0.21928 0.25210 -0.69406 129 3PY 0.93607 -0.09746 -0.00823 -0.78128 0.39557 130 3PZ -1.11330 0.10397 -0.26133 0.28886 0.27122 131 4XX 0.04985 0.04589 0.02232 -0.01391 0.10477 132 4YY -0.00064 0.00139 0.08765 -0.00987 0.00857 133 4ZZ -0.06026 0.03083 -0.11440 -0.00957 -0.03679 134 4XY 0.00087 -0.06573 -0.11768 0.02367 0.03202 135 4XZ 0.03225 -0.00412 -0.05329 0.05229 0.01889 136 4YZ -0.05468 -0.11569 0.00915 0.02828 0.08209 137 17 C 1S -0.00516 0.01877 0.00867 0.00211 0.01883 138 2S 0.36998 0.18752 0.42874 0.14759 0.48271 139 2PX 0.17555 0.00997 0.16672 0.05829 0.21607 140 2PY -0.20096 -0.00311 -0.01816 0.12796 0.09733 141 2PZ -0.08595 0.00374 -0.07350 0.13209 -0.01919 142 3S -1.25851 0.01924 -1.10906 0.61958 -0.80703 143 3PX -0.78984 -0.43413 0.21289 -0.25640 -0.69542 144 3PY 0.93718 0.09547 -0.00843 -0.78057 -0.39795 145 3PZ 1.11332 0.10223 -0.26687 -0.28292 0.27184 146 4XX -0.04999 0.04599 0.02260 0.01327 0.10462 147 4YY 0.00076 0.00138 0.08785 0.00785 0.00859 148 4ZZ 0.06047 0.03073 -0.11412 0.01224 -0.03665 149 4XY 0.00059 0.06573 0.11818 0.02104 -0.03196 150 4XZ -0.03236 -0.00404 -0.05452 -0.05106 0.01886 151 4YZ -0.05420 0.11579 -0.00857 0.02865 -0.08204 152 18 H 1S 0.00048 0.20197 -0.14654 0.00162 0.08956 153 2S -0.00023 -0.00276 -0.04576 0.00038 0.07183 154 19 H 1S -0.34209 0.03399 -0.17972 0.04061 0.08908 155 2S -0.10162 0.12944 0.29739 -0.13972 0.52816 156 20 H 1S 0.34215 0.03342 -0.18032 -0.03670 0.08932 157 2S 0.10174 0.12943 0.30057 0.13234 0.52869 158 21 H 1S -0.00002 -0.07469 -0.30365 0.00333 0.18733 159 2S -0.00082 0.00440 -0.38827 0.00412 0.39033 160 22 O 1S 0.00898 0.01451 -0.01740 0.00176 -0.00468 161 2S 0.11423 0.20089 -0.30259 0.06355 0.07052 162 2PX -0.03280 -0.04140 -0.33733 0.15861 0.16407 163 2PY 0.19461 0.02502 0.04918 -0.05797 -0.05316 164 2PZ 0.02476 -0.47681 -0.02133 -0.02993 -0.05153 165 3S -0.70877 -0.59122 0.72219 0.02064 0.08663 166 3PX -0.18316 -0.04967 0.87788 -0.28359 -0.39533 167 3PY -0.34243 0.01313 -0.07719 0.17396 0.05123 168 3PZ 0.03763 0.90220 -0.09454 0.13806 0.15840 169 4XX 0.07167 0.10884 -0.13971 0.02952 -0.05560 170 4YY 0.02402 0.02556 -0.03857 0.02753 0.05015 171 4ZZ 0.02309 0.04188 -0.07919 -0.01779 0.02734 172 4XY -0.01211 0.05388 -0.00829 -0.02291 -0.00475 173 4XZ 0.04913 -0.00480 0.04056 -0.03580 -0.03432 174 4YZ -0.01630 0.09890 0.05361 0.03823 0.03918 175 23 O 1S -0.00888 0.01453 -0.01743 -0.00135 -0.00470 176 2S -0.11274 0.20113 -0.30390 -0.05658 0.07026 177 2PX 0.03324 -0.04146 -0.34091 -0.15100 0.16420 178 2PY 0.19424 -0.02539 -0.05035 -0.05712 0.05313 179 2PZ -0.02615 -0.47673 -0.02070 0.03038 -0.05133 180 3S 0.70465 -0.59249 0.72171 -0.03772 0.08781 181 3PX 0.18214 -0.04997 0.88442 0.26368 -0.39542 182 3PY -0.34209 -0.01246 0.08082 0.17259 -0.05082 183 3PZ -0.03449 0.90223 -0.09765 -0.13585 0.15799 184 4XX -0.07073 0.10897 -0.14034 -0.02615 -0.05580 185 4YY -0.02414 0.02562 -0.03919 -0.02674 0.05007 186 4ZZ -0.02262 0.04194 -0.07874 0.01962 0.02738 187 4XY -0.01238 -0.05385 0.00773 -0.02309 0.00480 188 4XZ -0.04930 -0.00474 0.04134 0.03493 -0.03438 189 4YZ -0.01646 -0.09886 -0.05277 0.03950 -0.03907 116 117 118 119 120 V V V V V Eigenvalues -- 1.28998 1.31430 1.32934 1.39990 1.41503 1 1 C 1S 0.03113 -0.02927 0.00905 -0.00359 0.04953 2 2S 0.67261 -0.56234 0.32259 0.03708 0.90307 3 2PX -0.18860 0.05181 -0.03619 0.05430 0.12234 4 2PY -0.03641 -0.05306 -0.07038 -0.06916 0.02594 5 2PZ 0.04542 0.00429 -0.09298 0.00739 -0.07049 6 3S -1.59591 2.60186 -0.33259 0.51273 -5.14108 7 3PX 1.06427 -0.21179 -0.00230 -0.16847 -1.04420 8 3PY -0.11292 0.12620 0.20090 0.53441 2.77062 9 3PZ -1.10938 -0.28690 0.31110 0.08994 2.23169 10 4XX -0.05954 -0.00882 -0.14622 -0.06631 -0.11375 11 4YY 0.01016 -0.01271 0.05375 -0.02262 -0.01073 12 4ZZ 0.11221 -0.03872 0.07478 0.10882 0.15343 13 4XY 0.00803 -0.00972 0.00621 -0.10967 0.02327 14 4XZ -0.04927 0.01277 0.05169 0.19387 0.16036 15 4YZ 0.04926 -0.04455 -0.02242 -0.00906 0.02005 16 2 C 1S -0.03115 0.02926 0.00911 -0.00347 -0.04953 17 2S -0.67284 0.56185 0.32389 0.03931 -0.90285 18 2PX 0.18847 -0.05174 -0.03624 0.05449 -0.12235 19 2PY -0.03639 -0.05321 0.07031 0.06908 0.02599 20 2PZ -0.04529 -0.00416 -0.09306 0.00728 0.07039 21 3S 1.59702 -2.60165 -0.33869 0.49993 5.14178 22 3PX -1.06403 0.21185 -0.00250 -0.17045 1.04350 23 3PY -0.11358 0.12692 -0.20167 -0.54069 2.77052 24 3PZ 1.10868 0.28631 0.31292 0.09489 -2.23158 25 4XX 0.05961 0.00905 -0.14624 -0.06659 0.11372 26 4YY -0.01025 0.01264 0.05377 -0.02260 0.01067 27 4ZZ -0.11223 0.03858 0.07490 0.10917 -0.15334 28 4XY 0.00785 -0.00976 -0.00630 0.10959 0.02357 29 4XZ 0.04928 -0.01292 0.05170 0.19422 -0.16018 30 4YZ 0.04925 -0.04458 0.02237 0.00901 0.02020 31 3 C 1S 0.00271 0.00521 0.01338 0.00488 -0.00687 32 2S 0.03677 -0.26623 0.15227 0.06326 0.12612 33 2PX 0.00638 0.11130 -0.03427 -0.01705 -0.01390 34 2PY -0.04655 -0.05493 0.02067 -0.03433 0.07732 35 2PZ 0.03062 -0.07828 -0.00742 0.02842 -0.19217 36 3S 0.03372 0.98461 -0.49508 -0.11341 -2.03390 37 3PX 0.15725 -0.18362 -0.03401 0.40266 -0.52232 38 3PY 0.85844 0.42757 0.16418 0.50608 -1.92292 39 3PZ -0.01990 0.94142 0.22038 -0.51228 0.42015 40 4XX 0.02100 -0.00187 -0.06973 0.17012 -0.03982 41 4YY 0.03076 0.01246 0.03482 0.02011 -0.10293 42 4ZZ -0.03152 0.01549 0.02083 -0.18131 0.09061 43 4XY 0.07049 -0.04550 -0.09551 -0.10149 0.21602 44 4XZ 0.01314 0.04330 -0.06412 -0.11996 0.06569 45 4YZ -0.02545 -0.02119 0.02054 0.05698 -0.04065 46 4 C 1S -0.00223 0.01046 -0.02367 0.01802 -0.01162 47 2S -0.15547 0.22452 -0.47484 0.19954 -0.13333 48 2PX -0.01332 0.05943 0.04664 -0.11353 0.05472 49 2PY 0.01837 0.01180 -0.04036 0.04616 -0.00470 50 2PZ -0.13742 0.03601 -0.06036 -0.09431 0.16666 51 3S -0.07839 -0.78890 0.98306 -0.80175 1.66399 52 3PX 0.33923 -0.60549 -0.12100 0.40373 -1.03450 53 3PY -0.33778 -0.55997 -0.15517 0.11211 0.09495 54 3PZ 0.32079 -0.25748 0.20536 0.07708 -0.34429 55 4XX -0.05244 0.05329 0.02885 -0.14515 0.08962 56 4YY -0.01892 0.00324 -0.02687 0.03318 -0.00982 57 4ZZ 0.04475 -0.04366 -0.05758 0.12908 -0.07441 58 4XY -0.03375 -0.02309 0.08171 -0.06344 0.02824 59 4XZ -0.02050 0.01878 0.06611 0.05465 -0.08536 60 4YZ 0.01579 -0.00520 -0.02219 -0.16990 0.04766 61 5 C 1S 0.00229 -0.01042 -0.02367 0.01801 0.01167 62 2S 0.15670 -0.22385 -0.47498 0.19953 0.13399 63 2PX 0.01312 -0.05942 0.04657 -0.11346 -0.05502 64 2PY 0.01820 0.01179 0.04042 -0.04609 -0.00473 65 2PZ 0.13752 -0.03587 -0.06035 -0.09399 -0.16676 66 3S 0.07580 0.78755 0.98382 -0.79892 -1.66573 67 3PX -0.33874 0.60535 -0.12038 0.40207 1.03517 68 3PY -0.33783 -0.56043 0.15425 -0.11298 0.09435 69 3PZ -0.32144 0.25708 0.20561 0.07651 0.34482 70 4XX 0.05251 -0.05322 0.02876 -0.14502 -0.08992 71 4YY 0.01901 -0.00320 -0.02688 0.03308 0.00994 72 4ZZ -0.04473 0.04364 -0.05746 0.12910 0.07461 73 4XY -0.03373 -0.02304 -0.08178 0.06329 0.02816 74 4XZ 0.02044 -0.01892 0.06608 0.05442 0.08540 75 4YZ 0.01566 -0.00536 0.02216 0.16980 0.04792 76 6 C 1S -0.00268 -0.00525 0.01336 0.00485 0.00690 77 2S -0.03621 0.26593 0.15256 0.06344 -0.12581 78 2PX -0.00654 -0.11130 -0.03443 -0.01706 0.01383 79 2PY -0.04644 -0.05503 -0.02073 0.03403 0.07715 80 2PZ -0.03061 0.07825 -0.00739 0.02804 0.19216 81 3S -0.03496 -0.98334 -0.49723 -0.11727 2.03351 82 3PX -0.15626 0.18357 -0.03374 0.40183 0.52356 83 3PY 0.85781 0.42861 -0.16299 -0.50108 -1.92265 84 3PZ 0.01917 -0.94155 0.21873 -0.51216 -0.42101 85 4XX -0.02100 0.00189 -0.06969 0.17007 0.04008 86 4YY -0.03068 -0.01255 0.03478 0.01985 0.10289 87 4ZZ 0.03153 -0.01543 0.02076 -0.18114 -0.09080 88 4XY 0.07047 -0.04563 0.09537 0.10104 0.21612 89 4XZ -0.01308 -0.04317 -0.06418 -0.11976 -0.06583 90 4YZ -0.02542 -0.02114 -0.02058 -0.05692 -0.04077 91 7 H 1S 0.44704 -0.19645 -0.05023 -0.14846 -0.38540 92 2S 0.73879 -0.30932 -0.06929 -0.15420 -0.72769 93 8 H 1S -0.44707 0.19667 -0.05017 -0.14924 0.38539 94 2S -0.73849 0.30953 -0.06925 -0.15562 0.72761 95 9 H 1S 0.23829 0.03799 0.16178 0.15290 -0.25617 96 2S 0.29072 -0.01396 0.04437 0.21609 -0.48500 97 10 H 1S -0.08380 0.14739 -0.10323 0.09518 0.10455 98 2S -0.22114 0.20844 -0.16654 -0.15213 0.24685 99 11 H 1S 0.08400 -0.14721 -0.10332 0.09541 -0.10427 100 2S 0.22141 -0.20808 -0.16675 -0.15160 -0.24709 101 12 H 1S -0.23809 -0.03840 0.16163 0.15215 0.25646 102 2S -0.29017 0.01356 0.04425 0.21471 0.48491 103 13 H 1S -0.02909 0.07110 -0.08831 0.10185 0.19949 104 2S -0.03005 -0.04824 -0.03605 0.18932 0.32933 105 14 H 1S 0.02923 -0.07101 -0.08844 0.10213 -0.19915 106 2S 0.03028 0.04831 -0.03598 0.18982 -0.32883 107 15 C 1S -0.00004 0.00003 -0.02263 -0.01887 -0.00001 108 2S -0.00065 0.00059 -0.45104 -0.20938 -0.00008 109 2PX -0.00004 -0.00004 0.11654 0.01172 0.00005 110 2PY 0.06334 0.20276 0.00016 0.00006 0.01396 111 2PZ 0.00005 0.00000 0.00358 0.00148 0.00003 112 3S 0.00178 -0.00162 1.47812 0.84457 0.00044 113 3PX 0.00011 0.00006 -0.16308 0.00626 -0.00026 114 3PY 0.55523 1.21965 0.00097 0.00006 0.18481 115 3PZ -0.00024 0.00021 -0.36988 -0.17752 -0.00052 116 4XX -0.00003 0.00018 -0.23565 0.00788 -0.00006 117 4YY 0.00001 -0.00012 0.17135 -0.04021 -0.00004 118 4ZZ -0.00004 -0.00001 0.03104 0.03382 0.00011 119 4XY 0.03137 0.13710 0.00014 0.00001 0.02981 120 4XZ 0.00001 -0.00012 0.13746 -0.10839 -0.00014 121 4YZ -0.13804 -0.15968 -0.00007 0.00001 -0.02519 122 16 C 1S 0.02562 0.00953 -0.00970 -0.00084 0.01111 123 2S 0.35214 -0.21803 -0.22806 -0.05572 0.43029 124 2PX -0.03980 -0.04204 -0.06783 -0.08551 0.15563 125 2PY -0.01672 -0.00718 0.03190 0.04347 -0.06699 126 2PZ 0.11189 -0.13190 -0.11020 0.07873 0.05167 127 3S -1.89659 0.80924 0.30404 0.12225 -1.17109 128 3PX 0.59149 -0.81666 -0.07536 0.22853 -0.18334 129 3PY -1.30816 -0.56171 -0.00464 -0.15249 -0.37623 130 3PZ -0.67803 1.35764 0.26711 -0.21918 -0.27984 131 4XX 0.12558 0.07889 -0.15444 0.20385 -0.06878 132 4YY -0.01032 -0.00530 0.00758 0.02280 -0.01302 133 4ZZ -0.09126 -0.00605 0.08740 -0.24582 0.07994 134 4XY 0.02489 0.01090 0.24779 0.05576 0.02268 135 4XZ -0.04612 -0.02121 0.11899 0.01127 -0.06142 136 4YZ 0.00471 0.00068 0.02421 0.07457 0.00741 137 17 C 1S -0.02563 -0.00952 -0.00971 -0.00082 -0.01113 138 2S -0.35256 0.21845 -0.22749 -0.05480 -0.43085 139 2PX 0.03961 0.04223 -0.06768 -0.08519 -0.15602 140 2PY -0.01688 -0.00705 -0.03191 -0.04328 -0.06703 141 2PZ -0.11189 0.13205 -0.10995 0.07896 -0.05169 142 3S 1.89693 -0.80973 0.30223 0.12017 1.17227 143 3PX -0.59048 0.81632 -0.07438 0.22848 0.18370 144 3PY -1.30764 -0.56204 0.00410 0.15250 -0.37589 145 3PZ 0.67748 -1.35777 0.26498 -0.22051 0.27989 146 4XX -0.12573 -0.07872 -0.15457 0.20367 0.06941 147 4YY 0.01036 0.00528 0.00761 0.02278 0.01299 148 4ZZ 0.09127 0.00599 0.08743 -0.24563 -0.08057 149 4XY 0.02494 0.01121 -0.24780 -0.05580 0.02205 150 4XZ 0.04608 0.02105 0.11898 0.01116 0.06163 151 4YZ 0.00481 0.00069 -0.02423 -0.07458 0.00693 152 18 H 1S -0.00014 0.00006 -0.00085 -0.07498 0.00001 153 2S -0.00014 0.00019 -0.13076 -0.10653 0.00003 154 19 H 1S -0.19114 0.11338 0.10672 -0.01367 -0.02718 155 2S -0.28873 0.20237 0.01926 -0.17481 -0.02198 156 20 H 1S 0.19098 -0.11345 0.10656 -0.01378 0.02714 157 2S 0.28813 -0.20224 0.01890 -0.17497 0.02172 158 21 H 1S -0.00021 0.00018 -0.15801 -0.12185 -0.00016 159 2S -0.00030 0.00034 -0.42781 -0.09764 -0.00019 160 22 O 1S 0.01587 0.00313 0.02313 0.00412 0.00571 161 2S 0.08201 0.05064 0.16112 0.02996 0.03204 162 2PX -0.29830 -0.40032 -0.13429 -0.09171 -0.05726 163 2PY -0.01132 -0.20432 0.03452 0.00211 -0.00030 164 2PZ -0.07424 0.22291 -0.06880 -0.01146 0.00960 165 3S -0.80772 0.25376 -0.83281 -0.12446 -0.28223 166 3PX 0.54264 1.41896 0.30986 0.27708 0.10560 167 3PY 0.26495 0.56950 0.09612 0.04479 0.07871 168 3PZ 0.05124 -0.70376 0.10742 0.09015 -0.02491 169 4XX 0.09918 0.02051 0.20355 -0.15970 -0.04843 170 4YY 0.03555 0.10557 -0.14797 0.01983 0.02453 171 4ZZ -0.03108 -0.08112 0.14079 0.16707 0.06240 172 4XY 0.07214 0.05387 0.10631 0.07781 0.06263 173 4XZ 0.09988 -0.01082 0.03845 -0.05984 0.01866 174 4YZ 0.03431 0.00588 -0.09227 0.11407 0.03461 175 23 O 1S -0.01588 -0.00316 0.02311 0.00413 -0.00569 176 2S -0.08230 -0.05077 0.16083 0.02993 -0.03192 177 2PX 0.29797 0.40057 -0.13375 -0.09171 0.05701 178 2PY -0.01147 -0.20421 -0.03488 -0.00224 -0.00034 179 2PZ 0.07440 -0.22288 -0.06912 -0.01154 -0.00983 180 3S 0.80802 -0.25277 -0.83271 -0.12503 0.28159 181 3PX -0.54169 -1.41957 0.30780 0.27675 -0.10513 182 3PY 0.26515 0.56951 -0.09515 -0.04453 0.07870 183 3PZ -0.05178 0.70383 0.10846 0.09040 0.02581 184 4XX -0.09917 -0.02075 0.20349 -0.15982 0.04794 185 4YY -0.03570 -0.10531 -0.14821 0.01978 -0.02457 186 4ZZ 0.03104 0.08090 0.14085 0.16726 -0.06172 187 4XY 0.07214 0.05401 -0.10627 -0.07793 0.06232 188 4XZ -0.09980 0.01074 0.03855 -0.05976 -0.01884 189 4YZ 0.03440 0.00575 0.09222 -0.11413 0.03426 121 122 123 124 125 V V V V V Eigenvalues -- 1.44139 1.46297 1.48672 1.53314 1.56393 1 1 C 1S -0.00266 0.00162 -0.00073 0.00375 -0.00230 2 2S -0.00521 -0.17460 -0.16654 -0.13244 0.11633 3 2PX 0.07819 -0.07068 0.03921 0.04426 -0.05908 4 2PY -0.04393 0.08792 0.00472 0.07031 -0.02257 5 2PZ 0.03099 0.13657 0.06151 0.19854 -0.01870 6 3S 0.38073 -0.40470 0.87294 -0.51735 0.51625 7 3PX -0.17790 0.07262 0.38879 0.20639 0.36376 8 3PY 0.41913 -0.51548 -0.28401 -0.59070 -0.27605 9 3PZ 0.15179 -0.20497 -0.86990 -0.27067 -0.38793 10 4XX -0.14199 -0.03449 -0.01580 -0.09019 -0.08207 11 4YY 0.01129 0.00710 -0.00376 -0.06484 -0.00014 12 4ZZ 0.14472 0.02638 0.04307 0.18483 0.05820 13 4XY -0.04863 -0.24119 -0.02027 0.40925 -0.02209 14 4XZ 0.18518 0.06332 0.10526 0.04766 -0.03170 15 4YZ 0.05618 -0.00900 0.02365 0.26787 -0.01035 16 2 C 1S -0.00273 0.00162 0.00073 0.00375 0.00230 17 2S -0.00645 -0.17434 0.16652 -0.13247 -0.11616 18 2PX 0.07796 -0.07063 -0.03919 0.04428 0.05911 19 2PY 0.04397 -0.08792 0.00474 -0.07031 -0.02246 20 2PZ 0.03110 0.13647 -0.06155 0.19850 0.01857 21 3S 0.38809 -0.40544 -0.87274 -0.51766 -0.51576 22 3PX -0.17610 0.07204 -0.38872 0.20584 -0.36396 23 3PY -0.41494 0.51459 -0.28432 0.59097 -0.27681 24 3PZ 0.14836 -0.20419 0.86990 -0.26988 0.38815 25 4XX -0.14184 -0.03458 0.01590 -0.08996 0.08207 26 4YY 0.01133 0.00718 0.00373 -0.06492 0.00013 27 4ZZ 0.14449 0.02638 -0.04313 0.18469 -0.05820 28 4XY 0.04860 0.24115 -0.02036 -0.40933 -0.02187 29 4XZ 0.18497 0.06331 -0.10534 0.04761 0.03177 30 4YZ -0.05613 0.00903 0.02362 -0.26785 -0.01017 31 3 C 1S -0.01079 -0.04231 -0.00029 -0.01462 -0.02191 32 2S -0.09050 -0.48600 0.14076 -0.06234 -0.41637 33 2PX 0.03344 0.06886 -0.13451 0.03967 0.07301 34 2PY -0.08527 0.04519 -0.02388 0.03546 -0.06152 35 2PZ 0.06325 0.06743 -0.02464 0.01702 0.04955 36 3S 0.16214 1.73992 0.22077 0.14569 1.51109 37 3PX 0.13875 0.09204 0.04188 -0.67299 0.29128 38 3PY 0.34995 -0.33623 0.46163 -0.53983 0.83615 39 3PZ -0.42275 -0.09801 0.35610 0.51676 -0.25096 40 4XX 0.04854 -0.13950 -0.10986 -0.02561 0.00821 41 4YY 0.08140 0.01966 0.02668 -0.00025 0.01449 42 4ZZ -0.14005 0.07055 0.06685 0.01358 0.00643 43 4XY -0.13838 -0.18340 0.12818 -0.03941 -0.08370 44 4XZ -0.10007 -0.10614 0.06128 0.05451 0.08726 45 4YZ 0.01118 -0.16329 0.02038 0.03366 -0.07279 46 4 C 1S 0.00349 0.03314 -0.01577 -0.01334 0.03623 47 2S -0.11498 0.38851 -0.20413 -0.17942 0.45632 48 2PX 0.07363 0.02899 -0.01030 -0.04527 0.07828 49 2PY -0.04553 0.03213 0.00601 -0.05146 -0.04417 50 2PZ -0.06987 0.03212 -0.05650 0.09618 0.00776 51 3S -0.29968 -1.21855 0.52074 0.88385 -2.30623 52 3PX 0.06946 0.05416 0.12671 -0.23096 -0.02718 53 3PY 0.16022 0.32916 -0.15368 -0.14700 -0.25781 54 3PZ 0.04661 -0.26518 0.23759 0.04795 -0.35567 55 4XX -0.05390 0.20153 -0.01906 -0.00381 0.06816 56 4YY 0.00680 0.03580 -0.01413 0.05405 -0.00588 57 4ZZ 0.05474 -0.19883 0.00886 -0.05605 -0.03926 58 4XY -0.08469 0.17023 -0.01878 0.15775 -0.02865 59 4XZ 0.03508 -0.03495 -0.02771 0.13541 0.05157 60 4YZ -0.06339 0.19537 0.03708 -0.05813 0.03343 61 5 C 1S 0.00351 0.03314 0.01575 -0.01337 -0.03623 62 2S -0.11478 0.38840 0.20395 -0.17988 -0.45625 63 2PX 0.07349 0.02908 0.01029 -0.04532 -0.07832 64 2PY 0.04554 -0.03213 0.00599 0.05140 -0.04419 65 2PZ -0.07017 0.03215 0.05653 0.09616 -0.00789 66 3S -0.30225 -1.21810 -0.51998 0.88585 2.30582 67 3PX 0.07147 0.05342 -0.12681 -0.23117 0.02724 68 3PY -0.16032 -0.32874 -0.15331 0.14675 -0.25792 69 3PZ 0.04735 -0.26541 -0.23766 0.04799 0.35564 70 4XX -0.05411 0.20155 0.01894 -0.00398 -0.06814 71 4YY 0.00678 0.03593 0.01410 0.05404 0.00586 72 4ZZ 0.05496 -0.19897 -0.00873 -0.05590 0.03926 73 4XY 0.08469 -0.17021 -0.01870 -0.15779 -0.02865 74 4XZ 0.03520 -0.03486 0.02770 0.13539 -0.05161 75 4YZ 0.06345 -0.19531 0.03716 0.05823 0.03338 76 6 C 1S -0.01080 -0.04231 0.00032 -0.01459 0.02194 77 2S -0.09084 -0.48615 -0.14054 -0.06202 0.41672 78 2PX 0.03342 0.06894 0.13450 0.03963 -0.07306 79 2PY 0.08538 -0.04509 -0.02380 -0.03544 -0.06147 80 2PZ 0.06355 0.06739 0.02461 0.01697 -0.04961 81 3S 0.16571 1.73939 -0.22181 0.14400 -1.51204 82 3PX 0.13962 0.09163 -0.04204 -0.67330 -0.29078 83 3PY -0.35277 0.33623 0.46139 0.54010 0.83543 84 3PZ -0.42373 -0.09733 -0.35586 0.51677 0.25075 85 4XX 0.04861 -0.13950 0.10993 -0.02548 -0.00813 86 4YY 0.08157 0.01968 -0.02665 -0.00022 -0.01447 87 4ZZ -0.14023 0.07052 -0.06690 0.01341 -0.00651 88 4XY 0.13866 0.18341 0.12805 0.03939 -0.08358 89 4XZ -0.10012 -0.10624 -0.06117 0.05437 -0.08733 90 4YZ -0.01127 0.16331 0.02031 -0.03377 -0.07284 91 7 H 1S -0.17156 0.07846 0.16823 0.07808 0.04469 92 2S -0.16520 0.23293 0.28816 0.28745 0.17362 93 8 H 1S -0.17096 0.07823 -0.16826 0.07798 -0.04479 94 2S -0.16397 0.23256 -0.28822 0.28725 -0.17390 95 9 H 1S -0.02417 -0.24033 0.04470 -0.18986 0.06576 96 2S 0.15791 -0.32286 0.17369 -0.22275 0.12639 97 10 H 1S -0.02718 0.16908 -0.10072 -0.00137 0.13352 98 2S 0.02055 0.16202 -0.18072 -0.01079 0.27928 99 11 H 1S -0.02737 0.16918 0.10065 -0.00144 -0.13349 100 2S 0.02001 0.16228 0.18070 -0.01096 -0.27937 101 12 H 1S -0.02386 -0.24025 -0.04457 -0.18983 -0.06548 102 2S 0.15859 -0.32281 -0.17345 -0.22272 -0.12598 103 13 H 1S 0.02564 0.12213 0.02461 -0.05459 -0.07922 104 2S 0.06299 0.09188 -0.00515 -0.14056 -0.19853 105 14 H 1S 0.02531 0.12226 -0.02470 -0.05440 0.07920 106 2S 0.06233 0.09205 0.00498 -0.14041 0.19873 107 15 C 1S -0.01051 -0.02738 0.00001 -0.02246 0.00002 108 2S -0.19036 -0.35425 0.00016 -0.27276 0.00019 109 2PX -0.00545 0.03567 -0.00003 0.02003 -0.00003 110 2PY 0.00005 0.00000 0.11155 -0.00005 -0.10503 111 2PZ -0.03036 -0.03285 0.00000 -0.03928 0.00001 112 3S 0.72300 1.57253 -0.00071 1.26038 -0.00096 113 3PX 0.29711 0.24152 -0.00003 0.27744 -0.00018 114 3PY 0.00027 -0.00001 0.38348 -0.00016 -0.20261 115 3PZ 0.30811 0.08605 0.00004 0.16480 -0.00001 116 4XX 0.03057 -0.01192 0.00004 0.00896 0.00000 117 4YY 0.05460 0.04021 -0.00003 0.01872 -0.00002 118 4ZZ -0.08914 -0.02027 -0.00002 -0.01477 0.00001 119 4XY 0.00003 0.00005 0.23532 -0.00001 0.06817 120 4XZ 0.06496 -0.01298 0.00000 -0.01880 0.00002 121 4YZ -0.00007 0.00016 0.45728 0.00006 0.21575 122 16 C 1S 0.00939 0.01922 0.00279 0.01315 0.01255 123 2S 0.16090 0.27589 0.12775 0.33372 -0.03128 124 2PX 0.10343 0.06929 0.01686 0.10648 -0.04726 125 2PY 0.01874 0.00381 -0.04232 -0.03988 0.00245 126 2PZ 0.07024 0.06908 0.05209 0.06972 0.04358 127 3S -0.41471 -0.81515 -1.20798 -0.77864 0.89538 128 3PX -0.04843 0.02200 0.33443 -0.08016 -1.05658 129 3PY 0.07457 0.27838 -0.99064 0.31490 -0.25636 130 3PZ -0.12790 -0.24083 -0.70332 -0.15198 0.30036 131 4XX -0.18108 0.01181 0.06932 0.01371 -0.00231 132 4YY 0.04356 0.05876 -0.01658 0.05110 -0.00542 133 4ZZ 0.12288 -0.08193 -0.08160 -0.09641 0.08970 134 4XY -0.25745 -0.01950 -0.04612 -0.00811 -0.00896 135 4XZ -0.09089 0.02204 -0.01318 -0.01931 -0.01459 136 4YZ -0.20772 0.03225 -0.03898 0.04746 -0.03630 137 17 C 1S 0.00938 0.01923 -0.00279 0.01315 -0.01257 138 2S 0.16048 0.27590 -0.12785 0.33374 0.03084 139 2PX 0.10322 0.06928 -0.01688 0.10650 0.04719 140 2PY -0.01881 -0.00385 -0.04236 0.03986 0.00239 141 2PZ 0.07023 0.06904 -0.05209 0.06971 -0.04362 142 3S -0.41368 -0.81534 1.20851 -0.77930 -0.89399 143 3PX -0.04817 0.02191 -0.33447 -0.07967 1.05663 144 3PY -0.07507 -0.27833 -0.99027 -0.31455 -0.25580 145 3PZ -0.12789 -0.24046 0.70338 -0.15215 -0.30015 146 4XX -0.18092 0.01181 -0.06930 0.01372 0.00229 147 4YY 0.04356 0.05877 0.01655 0.05109 0.00538 148 4ZZ 0.12275 -0.08191 0.08165 -0.09646 -0.08962 149 4XY 0.25751 0.01946 -0.04600 0.00810 -0.00894 150 4XZ -0.09081 0.02204 0.01311 -0.01932 0.01457 151 4YZ 0.20774 -0.03229 -0.03889 -0.04747 -0.03624 152 18 H 1S -0.08108 -0.15990 0.00007 -0.15865 0.00010 153 2S -0.17380 -0.25745 0.00009 -0.22690 0.00011 154 19 H 1S 0.06376 0.13116 -0.18124 0.10257 -0.01983 155 2S -0.01698 0.03511 -0.29894 0.14018 -0.07225 156 20 H 1S 0.06380 0.13127 0.18111 0.10256 0.01966 157 2S -0.01701 0.03519 0.29883 0.14004 0.07193 158 21 H 1S 0.02379 -0.11259 0.00007 -0.07455 0.00006 159 2S 0.02666 -0.10818 0.00009 -0.02872 0.00007 160 22 O 1S -0.00034 0.00209 0.02344 0.00646 -0.05017 161 2S 0.02727 0.05456 0.35170 0.11965 -0.92088 162 2PX 0.00327 -0.07248 -0.02432 -0.02794 -0.09150 163 2PY -0.02782 -0.06622 -0.11367 -0.04314 0.15010 164 2PZ 0.10082 0.06327 0.09488 0.06287 0.11086 165 3S -0.09104 -0.14589 -1.13472 -0.31109 2.50838 166 3PX 0.10211 0.45850 0.01290 0.28606 0.39449 167 3PY 0.13793 0.28376 0.45121 0.26318 -0.50085 168 3PZ -0.37386 -0.27403 -0.29482 -0.23739 -0.52194 169 4XX 0.16967 -0.02408 0.02077 -0.02805 -0.35088 170 4YY 0.02404 -0.00743 0.17656 0.02917 -0.34551 171 4ZZ -0.18453 0.07020 0.08339 0.08713 0.02104 172 4XY -0.06181 0.05491 -0.10317 0.04251 -0.03626 173 4XZ 0.04297 -0.02509 -0.15582 -0.04486 0.13248 174 4YZ -0.10329 0.01738 -0.29790 0.03485 -0.18458 175 23 O 1S -0.00035 0.00208 -0.02345 0.00648 0.05016 176 2S 0.02706 0.05446 -0.35177 0.12007 0.92079 177 2PX 0.00339 -0.07254 0.02442 -0.02797 0.09157 178 2PY 0.02775 0.06621 -0.11374 0.04325 0.15001 179 2PZ 0.10078 0.06322 -0.09490 0.06284 -0.11097 180 3S -0.09039 -0.14561 1.13502 -0.31229 -2.50811 181 3PX 0.10171 0.45868 -0.01334 0.28611 -0.39502 182 3PY -0.13762 -0.28375 0.45153 -0.26359 -0.50040 183 3PZ -0.37376 -0.27388 0.29494 -0.23723 0.52236 184 4XX 0.16972 -0.02407 -0.02078 -0.02792 0.35091 185 4YY 0.02389 -0.00746 -0.17653 0.02938 0.34548 186 4ZZ -0.18462 0.07014 -0.08349 0.08711 -0.02111 187 4XY 0.06192 -0.05498 -0.10309 -0.04254 -0.03621 188 4XZ 0.04296 -0.02500 0.15583 -0.04490 -0.13246 189 4YZ 0.10341 -0.01755 -0.29790 -0.03491 -0.18457 126 127 128 129 130 V V V V V Eigenvalues -- 1.58413 1.62899 1.64405 1.67981 1.73244 1 1 C 1S -0.00059 0.02160 -0.02047 0.00960 -0.00545 2 2S 0.04591 0.48675 -0.38914 0.08367 -0.06771 3 2PX -0.03390 0.00542 0.01780 -0.04110 -0.06331 4 2PY -0.00407 -0.02631 0.00990 -0.02511 -0.09793 5 2PZ -0.00597 -0.11271 0.08266 -0.04941 0.11187 6 3S -0.10011 -2.72270 2.46968 -0.22085 0.02257 7 3PX 0.00460 -0.85726 0.57650 0.06371 -0.08520 8 3PY 0.06281 1.27689 -0.53963 0.09936 0.34396 9 3PZ 0.21814 1.93318 -1.67333 0.14706 0.17946 10 4XX 0.01872 0.01233 -0.10254 0.12546 0.09062 11 4YY 0.03278 0.00943 -0.01716 0.06432 -0.12722 12 4ZZ -0.05561 -0.05230 0.12348 -0.19004 0.04832 13 4XY -0.03338 0.07343 -0.08503 -0.01835 -0.08627 14 4XZ -0.10112 -0.14814 0.17415 -0.11088 -0.20225 15 4YZ 0.02194 -0.03326 0.02881 -0.09142 -0.02991 16 2 C 1S -0.00060 -0.02160 0.02047 0.00958 -0.00549 17 2S 0.04560 -0.48678 0.38927 0.08327 -0.06802 18 2PX -0.03391 -0.00532 -0.01783 -0.04108 -0.06338 19 2PY 0.00400 -0.02634 0.00998 0.02512 0.09800 20 2PZ -0.00589 0.11271 -0.08271 -0.04933 0.11180 21 3S -0.09910 2.72296 -2.46979 -0.21895 0.02663 22 3PX 0.00505 0.85699 -0.57660 0.06407 -0.08421 23 3PY -0.06221 1.27746 -0.54039 -0.09828 -0.34379 24 3PZ 0.21708 -1.93346 1.67377 0.14612 0.17655 25 4XX 0.01872 -0.01250 0.10256 0.12547 0.09065 26 4YY 0.03278 -0.00944 0.01717 0.06432 -0.12715 27 4ZZ -0.05559 0.05247 -0.12351 -0.19003 0.04827 28 4XY 0.03342 0.07330 -0.08481 0.01842 0.08625 29 4XZ -0.10100 0.14835 -0.17421 -0.11082 -0.20223 30 4YZ -0.02200 -0.03327 0.02886 0.09145 0.02985 31 3 C 1S -0.05601 -0.00146 -0.03657 0.02156 -0.01402 32 2S -0.71943 0.06009 -0.54504 0.14579 -0.12164 33 2PX 0.06383 0.06377 0.03480 -0.07048 0.00265 34 2PY 0.01488 0.02054 0.01486 -0.02118 -0.09565 35 2PZ 0.08748 -0.10291 0.06338 0.00054 -0.03779 36 3S 2.36963 -1.38656 3.02933 -0.58592 0.45337 37 3PX -0.06871 -0.14265 -0.02329 -0.08800 0.07169 38 3PY -0.03157 -1.04092 0.96501 0.45620 0.74264 39 3PZ -0.79591 -0.09224 -0.02290 0.20419 -0.02727 40 4XX 0.09346 0.13610 -0.09539 0.02999 0.01174 41 4YY -0.07406 -0.01158 -0.06448 -0.09218 0.01319 42 4ZZ -0.07270 -0.14079 0.16989 0.09677 -0.03440 43 4XY 0.16161 -0.11956 0.11191 0.02553 -0.08317 44 4XZ 0.06432 -0.16395 0.22864 0.04356 0.05366 45 4YZ 0.11105 -0.04836 -0.01790 -0.06234 0.16037 46 4 C 1S 0.02935 0.01379 0.03129 -0.01083 0.01277 47 2S 0.34090 0.17099 0.39395 -0.13459 0.14593 48 2PX 0.06274 0.00321 0.01370 -0.00119 -0.05969 49 2PY 0.00888 0.01618 -0.02857 0.06727 -0.04618 50 2PZ -0.01439 0.08037 -0.02482 0.02397 0.07940 51 3S -1.52636 0.04294 -2.13519 0.56146 -0.50072 52 3PX 0.33992 -0.52602 0.51543 -0.03111 0.18462 53 3PY 0.44483 0.04222 -0.31605 -0.34546 -0.00039 54 3PZ -0.20606 -0.32608 -0.07651 0.02778 -0.27836 55 4XX -0.11335 0.01160 0.02939 -0.00057 -0.07465 56 4YY 0.00915 0.01790 -0.01859 -0.03721 0.19548 57 4ZZ 0.14077 -0.01809 -0.00704 0.02347 -0.10991 58 4XY -0.23739 0.01248 -0.01324 0.14301 0.13292 59 4XZ -0.04410 -0.03699 0.03747 0.11660 0.20796 60 4YZ -0.02308 -0.05945 0.10127 -0.19879 -0.05957 61 5 C 1S 0.02930 -0.01381 -0.03127 -0.01083 0.01251 62 2S 0.34030 -0.17124 -0.39370 -0.13448 0.14253 63 2PX 0.06270 -0.00323 -0.01372 -0.00121 -0.05921 64 2PY -0.00890 0.01632 -0.02868 -0.06727 0.04607 65 2PZ -0.01447 -0.08037 0.02474 0.02397 0.07934 66 3S -1.52423 -0.04205 2.13423 0.56084 -0.49016 67 3PX 0.34050 0.52570 -0.51522 -0.03103 0.18302 68 3PY -0.44533 0.04200 -0.31599 0.34554 -0.00170 69 3PZ -0.20544 0.32655 0.07609 0.02763 -0.27872 70 4XX -0.11337 -0.01154 -0.02944 -0.00071 -0.07467 71 4YY 0.00909 -0.01782 0.01852 -0.03729 0.19551 72 4ZZ 0.14079 0.01795 0.00717 0.02369 -0.11007 73 4XY 0.23735 0.01243 -0.01328 -0.14298 -0.13318 74 4XZ -0.04413 0.03697 -0.03746 0.11658 0.20825 75 4YZ 0.02303 -0.05957 0.10128 0.19877 0.05974 76 6 C 1S -0.05601 0.00149 0.03656 0.02157 -0.01409 77 2S -0.71937 -0.05960 0.54488 0.14582 -0.12282 78 2PX 0.06375 -0.06374 -0.03485 -0.07053 0.00251 79 2PY -0.01492 0.02042 0.01498 0.02116 0.09599 80 2PZ 0.08760 0.10284 -0.06339 0.00057 -0.03744 81 3S 2.36995 1.38517 -3.02871 -0.58523 0.45604 82 3PX -0.06884 0.14279 0.02356 -0.08775 0.07078 83 3PY 0.03175 -1.04000 0.96392 -0.45675 -0.74459 84 3PZ -0.79602 0.09250 0.02279 0.20402 -0.02559 85 4XX 0.09336 -0.13619 0.09545 0.03003 0.01161 86 4YY -0.07411 0.01161 0.06452 -0.09217 0.01316 87 4ZZ -0.07258 0.14084 -0.16999 0.09676 -0.03434 88 4XY -0.16169 -0.11937 0.11186 -0.02561 0.08328 89 4XZ 0.06441 0.16382 -0.22861 0.04367 0.05371 90 4YZ -0.11111 -0.04829 -0.01797 0.06223 -0.16056 91 7 H 1S -0.06997 -0.32717 0.15569 0.06281 -0.20933 92 2S -0.06499 -0.66253 0.41805 -0.04264 -0.09391 93 8 H 1S -0.06976 0.32729 -0.15586 0.06299 -0.20906 94 2S -0.06458 0.66264 -0.41831 -0.04230 -0.09324 95 9 H 1S -0.29114 -0.08852 -0.05398 0.24701 0.06004 96 2S -0.27507 -0.25832 0.03626 0.25992 0.32684 97 10 H 1S 0.06041 0.18496 0.02864 -0.06300 0.06114 98 2S 0.16043 0.21080 0.02998 -0.07898 0.02394 99 11 H 1S 0.06013 -0.18502 -0.02852 -0.06299 0.06032 100 2S 0.16009 -0.21086 -0.02998 -0.07895 0.02384 101 12 H 1S -0.29121 0.08850 0.05413 0.24703 0.06027 102 2S -0.27514 0.25809 -0.03587 0.26004 0.32729 103 13 H 1S 0.14521 0.03890 -0.18401 -0.00296 0.05761 104 2S 0.06360 0.12584 -0.15299 -0.12011 -0.08489 105 14 H 1S 0.14529 -0.03894 0.18404 -0.00296 0.05865 106 2S 0.06356 -0.12573 0.15306 -0.12008 -0.08397 107 15 C 1S -0.04643 0.00002 0.00000 -0.03928 0.02829 108 2S -0.53512 0.00023 -0.00004 -0.51801 0.45820 109 2PX 0.09175 -0.00003 -0.00001 0.11899 -0.03050 110 2PY -0.00001 -0.04575 -0.14162 0.00000 0.00006 111 2PZ -0.04876 0.00003 0.00001 -0.08686 0.00223 112 3S 2.74931 -0.00113 0.00006 2.87782 -1.93184 113 3PX 0.45505 -0.00022 -0.00002 0.75725 -0.55803 114 3PY -0.00005 -0.22026 -0.48688 -0.00001 0.00010 115 3PZ 0.07305 -0.00005 -0.00006 0.25085 0.35547 116 4XX -0.01600 0.00002 0.00001 -0.07961 -0.06671 117 4YY 0.11190 -0.00005 0.00000 0.20621 -0.07573 118 4ZZ -0.05338 0.00002 -0.00001 -0.10380 0.13784 119 4XY 0.00004 -0.02156 -0.16960 0.00001 -0.00003 120 4XZ 0.07373 -0.00003 0.00000 -0.02844 0.16608 121 4YZ 0.00011 0.10859 -0.09333 0.00000 -0.00003 122 16 C 1S 0.04067 0.00842 0.02735 0.00904 0.01828 123 2S 0.52719 0.22176 0.21638 -0.04820 0.22382 124 2PX 0.01806 0.09470 0.05084 -0.00757 0.06126 125 2PY -0.07979 -0.01178 -0.09693 -0.05754 0.08132 126 2PZ 0.01402 0.10760 -0.02672 -0.00419 0.04740 127 3S -2.00436 -0.73741 -0.54082 -0.27046 -0.77159 128 3PX 0.05182 -0.04240 -0.48829 -0.07970 0.16973 129 3PY 0.95976 -0.15224 0.97615 0.43134 0.08436 130 3PZ -0.23842 -0.08427 0.66855 0.34526 -0.28601 131 4XX -0.07798 0.23520 0.16373 0.13946 0.05904 132 4YY 0.00157 0.01019 -0.00343 -0.02877 -0.03145 133 4ZZ 0.10216 -0.25189 -0.09963 -0.07169 0.01776 134 4XY 0.10243 -0.03033 -0.07168 -0.24326 -0.13859 135 4XZ 0.07973 0.00441 0.10578 0.15826 0.14889 136 4YZ 0.10900 0.08452 0.11824 -0.13203 -0.05650 137 17 C 1S 0.04067 -0.00846 -0.02735 0.00904 0.01837 138 2S 0.52720 -0.22211 -0.21655 -0.04827 0.22513 139 2PX 0.01804 -0.09470 -0.05093 -0.00760 0.06161 140 2PY 0.07981 -0.01180 -0.09695 0.05756 -0.08119 141 2PZ 0.01394 -0.10763 0.02674 -0.00425 0.04726 142 3S -2.00455 0.73879 0.54120 -0.27043 -0.77612 143 3PX 0.05204 0.04222 0.48847 -0.07957 0.16687 144 3PY -0.96025 -0.15167 0.97627 -0.43141 -0.08322 145 3PZ -0.23837 0.08450 -0.66867 0.34526 -0.28407 146 4XX -0.07810 -0.23522 -0.16376 0.13936 0.05907 147 4YY 0.00158 -0.01018 0.00342 -0.02881 -0.03149 148 4ZZ 0.10226 0.25185 0.09969 -0.07155 0.01785 149 4XY -0.10243 -0.03041 -0.07171 0.24325 0.13852 150 4XZ 0.07972 -0.00451 -0.10581 0.15827 0.14884 151 4YZ -0.10897 0.08456 0.11829 0.13205 0.05618 152 18 H 1S -0.25237 0.00011 0.00002 -0.26944 0.06825 153 2S -0.34882 0.00015 0.00001 -0.46002 0.09345 154 19 H 1S 0.27283 0.11764 0.34737 0.22654 0.09165 155 2S 0.37647 -0.01295 0.64704 0.30352 0.03735 156 20 H 1S 0.27284 -0.11782 -0.34740 0.22649 0.09226 157 2S 0.37667 0.01274 -0.64724 0.30355 0.03847 158 21 H 1S -0.23817 0.00009 -0.00002 -0.08403 0.08228 159 2S -0.20612 0.00005 -0.00003 -0.06595 0.19709 160 22 O 1S 0.00411 -0.00371 -0.00931 0.04055 -0.04798 161 2S 0.02531 -0.00684 -0.04985 0.59321 -0.58801 162 2PX -0.15427 -0.00054 0.04808 -0.00245 0.00419 163 2PY -0.13991 -0.03818 -0.00202 -0.14685 0.00918 164 2PZ 0.16764 -0.06132 -0.08889 0.04745 0.02375 165 3S -0.07967 0.02926 0.34990 -1.93871 2.11583 166 3PX 0.89332 -0.17079 -0.36386 0.33574 0.07034 167 3PY 0.64903 -0.01062 -0.26604 0.87772 -0.54091 168 3PZ -0.67220 0.07646 0.31500 -0.34417 -0.17266 169 4XX 0.02995 0.25985 0.26326 0.16596 -0.14363 170 4YY -0.05170 -0.08056 -0.18181 0.18373 -0.29628 171 4ZZ 0.04477 -0.18965 -0.14452 0.09029 0.02484 172 4XY 0.03607 -0.10594 -0.01065 0.15151 0.00919 173 4XZ 0.02911 0.04044 -0.00410 -0.08152 0.22991 174 4YZ -0.07761 -0.23881 -0.04702 0.04684 -0.02469 175 23 O 1S 0.00413 0.00371 0.00931 0.04055 -0.04802 176 2S 0.02553 0.00678 0.04980 0.59333 -0.58861 177 2PX -0.15427 0.00063 -0.04813 -0.00239 0.00418 178 2PY 0.13993 -0.03829 -0.00202 0.14685 -0.00914 179 2PZ 0.16757 0.06121 0.08889 0.04746 0.02379 180 3S -0.08033 -0.02913 -0.34987 -1.93898 2.11789 181 3PX 0.89325 0.17011 0.36390 0.33558 0.07054 182 3PY -0.64913 -0.01013 -0.26606 -0.87777 0.54100 183 3PZ -0.67190 -0.07593 -0.31494 -0.34409 -0.17299 184 4XX 0.02993 -0.25989 -0.26324 0.16589 -0.14373 185 4YY -0.05158 0.08056 0.18182 0.18379 -0.29657 186 4ZZ 0.04484 0.18964 0.14446 0.09039 0.02484 187 4XY -0.03616 -0.10589 -0.01061 -0.15156 -0.00930 188 4XZ 0.02909 -0.04045 0.00412 -0.08158 0.22997 189 4YZ 0.07739 -0.23884 -0.04697 -0.04694 0.02479 131 132 133 134 135 V V V V V Eigenvalues -- 1.74684 1.75979 1.79219 1.85800 1.87088 1 1 C 1S 0.01711 -0.00412 0.00508 -0.01771 0.01321 2 2S 0.11568 -0.13928 0.03868 -0.01761 0.13357 3 2PX 0.01700 0.00711 -0.06273 0.04294 0.03979 4 2PY 0.02531 0.09388 -0.10510 -0.10323 -0.00100 5 2PZ 0.05620 0.04230 0.09039 -0.05760 -0.08590 6 3S -1.47942 0.04887 -0.30213 1.31334 -0.41014 7 3PX -0.20232 -0.11764 -0.17621 0.30586 0.02986 8 3PY -0.12651 -0.01312 0.40598 -0.53348 -0.15341 9 3PZ 0.93731 0.13450 0.47419 -0.65193 0.07509 10 4XX -0.06295 -0.10226 0.04187 -0.07367 0.26289 11 4YY -0.01024 0.14243 -0.04193 0.13184 -0.03427 12 4ZZ 0.05546 -0.03615 0.03456 -0.02402 -0.16867 13 4XY -0.04585 -0.02458 -0.16092 -0.02954 0.04688 14 4XZ 0.01753 -0.00710 -0.18061 0.11410 0.19666 15 4YZ 0.00334 0.15733 0.05021 -0.03154 -0.03464 16 2 C 1S -0.01711 -0.00410 0.00505 0.01770 0.01322 17 2S -0.11572 -0.13930 0.03838 0.01725 0.13356 18 2PX -0.01678 0.00714 -0.06272 -0.04297 0.03973 19 2PY 0.02493 -0.09386 0.10514 -0.10321 0.00092 20 2PZ -0.05644 0.04246 0.09041 0.05785 -0.08587 21 3S 1.47953 0.04793 -0.29944 -1.31297 -0.41079 22 3PX 0.20211 -0.11732 -0.17557 -0.30594 0.02977 23 3PY -0.12580 0.01420 -0.40545 -0.53404 0.15335 24 3PZ -0.93729 0.13493 0.47256 0.65211 0.07529 25 4XX 0.06241 -0.10240 0.04175 0.07329 0.26298 26 4YY 0.01088 0.14250 -0.04181 -0.13169 -0.03437 27 4ZZ -0.05563 -0.03607 0.03458 0.02419 -0.16865 28 4XY -0.04605 0.02465 0.16097 -0.02943 -0.04690 29 4XZ -0.01705 -0.00694 -0.18044 -0.11454 0.19657 30 4YZ 0.00304 -0.15731 -0.05025 -0.03167 0.03463 31 3 C 1S 0.02761 -0.00163 -0.00855 -0.00401 0.00632 32 2S 0.50678 -0.31189 -0.28781 0.12689 0.07781 33 2PX 0.02852 -0.12853 0.01930 -0.03720 0.05606 34 2PY 0.13565 -0.10998 -0.10713 0.05717 0.05504 35 2PZ -0.13688 0.19068 0.03782 -0.05337 0.03725 36 3S -0.90765 0.57762 0.84696 0.51257 -0.12348 37 3PX 0.59721 0.20999 0.13601 0.30391 -0.29119 38 3PY -0.60197 0.50043 1.03537 0.60080 0.09764 39 3PZ -0.75405 -0.27184 0.06160 0.55104 0.11938 40 4XX 0.08681 -0.01764 0.03345 0.31108 0.15403 41 4YY 0.02221 0.01365 0.03361 -0.12843 -0.11024 42 4ZZ -0.06469 0.02226 -0.02832 -0.18704 0.02736 43 4XY 0.10283 0.19838 0.01974 0.11438 -0.17310 44 4XZ 0.03277 -0.10318 0.05326 0.12157 0.16791 45 4YZ -0.05041 -0.17135 0.10759 0.39396 -0.14871 46 4 C 1S 0.11686 0.00438 0.00953 -0.01409 -0.01520 47 2S 1.49986 0.23464 0.15322 0.09667 -0.08450 48 2PX -0.18773 0.05705 -0.02586 0.01529 0.03132 49 2PY -0.04698 0.24764 0.02926 0.01921 0.01981 50 2PZ 0.03894 -0.05331 0.02550 0.13116 0.00303 51 3S -4.81161 -0.54103 -0.55405 -0.18736 0.43800 52 3PX 0.56781 0.09741 0.19456 -0.70969 0.01533 53 3PY -0.93689 -0.26616 -0.12934 -0.18625 -0.18140 54 3PZ -0.05074 -0.07199 -0.26623 -1.21701 0.09445 55 4XX -0.06470 0.10247 -0.01099 -0.15451 0.13305 56 4YY -0.03015 -0.29903 0.10362 0.04371 -0.12679 57 4ZZ 0.15002 0.17241 -0.09496 0.09038 0.02248 58 4XY -0.12596 0.23943 0.20362 -0.07287 -0.09524 59 4XZ -0.12861 -0.01802 0.20945 0.25933 0.14062 60 4YZ 0.01805 -0.27394 -0.09706 -0.24798 -0.00538 61 5 C 1S -0.11689 0.00460 0.00948 0.01412 -0.01521 62 2S -1.49984 0.23766 0.15264 -0.09632 -0.08490 63 2PX 0.18797 0.05673 -0.02569 -0.01528 0.03133 64 2PY -0.04760 -0.24751 -0.02930 0.01913 -0.01984 65 2PZ -0.03925 -0.05323 0.02556 -0.13112 0.00289 66 3S 4.81202 -0.55118 -0.55255 0.18613 0.43917 67 3PX -0.56814 0.09814 0.19358 0.70983 0.01568 68 3PY -0.93619 0.26806 0.12925 -0.18662 0.18100 69 3PZ 0.05084 -0.07296 -0.26732 1.21679 0.09551 70 4XX 0.06496 0.10213 -0.01123 0.15451 0.13308 71 4YY 0.02902 -0.29921 0.10361 -0.04344 -0.12680 72 4ZZ -0.14923 0.17303 -0.09474 -0.09069 0.02247 73 4XY -0.12618 -0.23906 -0.20362 -0.07319 0.09508 74 4XZ 0.12809 -0.01826 0.20961 -0.25909 0.14051 75 4YZ 0.01845 0.27387 0.09731 -0.24746 0.00523 76 6 C 1S -0.02756 -0.00158 -0.00858 0.00399 0.00633 77 2S -0.50692 -0.31100 -0.28812 -0.12750 0.07776 78 2PX -0.02888 -0.12858 0.01922 0.03709 0.05604 79 2PY 0.13567 0.10969 0.10716 0.05733 -0.05499 80 2PZ 0.13726 0.19043 0.03789 0.05344 0.03734 81 3S 0.90710 0.57738 0.84868 -0.51122 -0.12410 82 3PX -0.59669 0.21169 0.13621 -0.30357 -0.29138 83 3PY -0.60178 -0.50007 -1.03642 0.59992 -0.09742 84 3PZ 0.75368 -0.27312 0.06237 -0.55142 0.11898 85 4XX -0.08689 -0.01726 0.03365 -0.31125 0.15377 86 4YY -0.02220 0.01361 0.03349 0.12841 -0.11019 87 4ZZ 0.06481 0.02202 -0.02841 0.18720 0.02755 88 4XY 0.10226 -0.19875 -0.01996 0.11413 0.17319 89 4XZ -0.03320 -0.10304 0.05340 -0.12196 0.16775 90 4YZ -0.04970 0.17117 -0.10788 0.39380 0.14896 91 7 H 1S -0.04260 -0.12982 -0.27904 0.15657 0.20260 92 2S -0.15355 -0.03039 -0.18385 0.21998 0.02946 93 8 H 1S 0.04285 -0.12964 -0.27885 -0.15698 0.20254 94 2S 0.15352 -0.03019 -0.18343 -0.22016 0.02946 95 9 H 1S -0.07128 0.01557 0.13112 0.16114 0.12821 96 2S -0.11405 0.14257 0.29867 0.17107 0.05968 97 10 H 1S 0.40025 0.02207 0.03407 0.16982 -0.21878 98 2S 0.15289 0.02397 0.01191 0.34448 -0.01562 99 11 H 1S -0.40038 0.02300 0.03409 -0.16965 -0.21896 100 2S -0.15299 0.02458 0.01229 -0.34450 -0.01593 101 12 H 1S 0.07135 0.01544 0.13125 -0.16106 0.12819 102 2S 0.11382 0.14257 0.29888 -0.17092 0.05965 103 13 H 1S -0.40406 0.03275 0.01242 0.32241 -0.07158 104 2S -0.36236 0.01738 -0.01099 0.39736 -0.00891 105 14 H 1S 0.40389 0.03214 0.01281 -0.32219 -0.07176 106 2S 0.36253 0.01697 -0.01037 -0.39735 -0.00916 107 15 C 1S -0.00001 0.01562 -0.03392 0.00000 -0.01129 108 2S -0.00021 0.25362 -0.49537 -0.00004 -0.05501 109 2PX 0.00002 -0.02391 -0.06420 -0.00002 -0.05199 110 2PY 0.04438 -0.00002 0.00005 -0.01419 -0.00004 111 2PZ 0.00004 0.03626 0.02638 0.00001 -0.00654 112 3S 0.00078 -1.19805 1.45641 0.00000 0.12029 113 3PX 0.00023 -0.39437 0.40063 0.00004 -0.05726 114 3PY 0.05367 0.00003 0.00009 -0.01810 -0.00004 115 3PZ -0.00033 -0.03172 -0.66757 -0.00011 -0.36363 116 4XX 0.00005 0.01835 0.27112 0.00008 0.31733 117 4YY 0.00001 -0.10139 -0.13620 -0.00004 -0.36028 118 4ZZ -0.00007 0.06955 -0.12657 -0.00004 0.06394 119 4XY -0.02585 0.00005 0.00002 0.00474 0.00000 120 4XZ -0.00015 0.03442 -0.14760 -0.00005 0.01352 121 4YZ -0.01356 0.00001 -0.00001 0.03401 0.00002 122 16 C 1S -0.03855 0.00799 0.00716 -0.00381 0.01153 123 2S -0.55631 0.11304 0.08803 0.02302 0.31140 124 2PX -0.15497 0.00037 -0.10886 0.03030 -0.05036 125 2PY 0.04913 0.05797 0.01459 -0.00054 -0.03025 126 2PZ 0.05748 0.03550 -0.01148 -0.02131 0.14156 127 3S 1.88206 -0.22027 0.24296 0.10270 -0.43626 128 3PX 1.14383 0.09416 -0.03509 -0.33224 0.02880 129 3PY 0.39701 -0.13754 -0.37002 -0.07284 0.07399 130 3PZ -0.78105 -0.28010 -0.07529 0.45489 -0.11360 131 4XX -0.01415 -0.04515 -0.14405 0.00169 -0.14890 132 4YY 0.00742 0.00740 0.06345 -0.00627 0.10867 133 4ZZ -0.01671 0.04900 0.06601 -0.00310 -0.00806 134 4XY -0.03396 0.02107 0.21690 0.02321 0.11785 135 4XZ 0.01685 -0.00122 -0.15229 -0.01286 0.13624 136 4YZ -0.13586 0.00450 -0.00234 0.03478 -0.18368 137 17 C 1S 0.03852 0.00792 0.00717 0.00383 0.01154 138 2S 0.55569 0.11188 0.08816 -0.02298 0.31141 139 2PX 0.15474 0.00003 -0.10882 -0.03037 -0.05039 140 2PY 0.04910 -0.05800 -0.01450 -0.00057 0.03019 141 2PZ -0.05752 0.03559 -0.01154 0.02130 0.14157 142 3S -1.88017 -0.21616 0.24300 -0.10273 -0.43635 143 3PX -1.14361 0.09617 -0.03616 0.33214 0.02893 144 3PY 0.39777 0.13635 0.36973 -0.07266 -0.07399 145 3PZ 0.78109 -0.28130 -0.07424 -0.45492 -0.11361 146 4XX 0.01412 -0.04517 -0.14401 -0.00170 -0.14888 147 4YY -0.00745 0.00740 0.06345 0.00633 0.10871 148 4ZZ 0.01675 0.04900 0.06601 0.00307 -0.00807 149 4XY -0.03421 -0.02097 -0.21689 0.02313 -0.11786 150 4XZ -0.01710 -0.00118 -0.15225 0.01278 0.13633 151 4YZ -0.13597 -0.00424 0.00224 0.03489 0.18373 152 18 H 1S 0.00000 0.08495 0.03391 0.00004 0.02130 153 2S 0.00004 0.15239 0.08416 0.00004 0.12564 154 19 H 1S -0.25709 -0.02446 -0.12286 0.04776 0.19753 155 2S -0.50264 -0.15830 -0.11350 0.14890 -0.00216 156 20 H 1S 0.25682 -0.02493 -0.12267 -0.04775 0.19761 157 2S 0.50193 -0.15906 -0.11295 -0.14890 -0.00220 158 21 H 1S -0.00001 0.03149 -0.22500 0.00000 -0.27393 159 2S -0.00015 0.02030 -0.23189 -0.00002 -0.06007 160 22 O 1S 0.01118 -0.02495 0.02562 -0.00807 -0.00434 161 2S 0.20900 -0.36557 0.30829 -0.10250 -0.00570 162 2PX 0.00671 -0.02732 -0.04503 0.00523 -0.02901 163 2PY 0.02176 0.02698 0.05005 -0.00543 -0.03787 164 2PZ -0.01764 -0.01430 -0.04656 0.00650 -0.04525 165 3S -0.73924 1.22311 -1.17128 0.46631 0.14141 166 3PX -0.07003 0.01723 -0.01335 0.09001 0.00324 167 3PY 0.01197 -0.38206 0.16770 -0.03772 -0.01399 168 3PZ 0.10672 0.05570 0.26245 -0.08062 0.13639 169 4XX 0.02146 -0.07616 0.07612 -0.00465 -0.12413 170 4YY 0.09780 -0.13756 0.23738 -0.04822 -0.00368 171 4ZZ 0.01851 -0.03028 -0.11708 -0.01207 0.13920 172 4XY -0.04183 -0.04061 -0.16064 -0.00215 -0.08481 173 4XZ -0.01887 0.11765 -0.15203 0.01494 0.07309 174 4YZ 0.04702 -0.02193 -0.05536 -0.01834 -0.08338 175 23 O 1S -0.01113 -0.02494 0.02559 0.00808 -0.00433 176 2S -0.20851 -0.36520 0.30795 0.10254 -0.00572 177 2PX -0.00673 -0.02727 -0.04503 -0.00523 -0.02909 178 2PY 0.02172 -0.02702 -0.05005 -0.00548 0.03784 179 2PZ 0.01761 -0.01434 -0.04654 -0.00651 -0.04525 180 3S 0.73724 1.22198 -1.16994 -0.46652 0.14131 181 3PX 0.06980 0.01703 -0.01323 -0.09014 0.00337 182 3PY 0.01165 0.38215 -0.16748 -0.03764 0.01400 183 3PZ -0.10637 0.05590 0.26233 0.08076 0.13641 184 4XX -0.02135 -0.07611 0.07613 0.00472 -0.12418 185 4YY -0.09746 -0.13746 0.23715 0.04829 -0.00357 186 4ZZ -0.01858 -0.03022 -0.11710 0.01195 0.13916 187 4XY -0.04180 0.04068 0.16061 -0.00206 0.08493 188 4XZ 0.01861 0.11757 -0.15204 -0.01498 0.07315 189 4YZ 0.04695 0.02180 0.05539 -0.01832 0.08339 136 137 138 139 140 V V V V V Eigenvalues -- 1.89384 1.89863 1.94418 1.96129 1.96314 1 1 C 1S -0.00166 -0.00993 0.00565 0.00071 -0.00325 2 2S 0.05066 -0.28363 -0.13722 0.03646 -0.01343 3 2PX 0.01321 0.01647 0.02073 -0.00768 -0.03715 4 2PY 0.06285 0.08976 0.09774 -0.19522 0.05658 5 2PZ -0.03494 0.03371 -0.00284 0.02759 0.01002 6 3S -0.19893 0.52825 0.04006 -0.06092 0.21542 7 3PX -0.09096 0.09361 -0.01454 0.20069 0.02585 8 3PY -0.13282 -0.10907 -0.09095 0.47244 -0.01362 9 3PZ 0.14780 -0.28828 0.10603 -0.43183 -0.00365 10 4XX -0.04535 -0.21398 0.06211 0.09634 -0.03060 11 4YY 0.00534 0.18710 0.21745 0.04597 0.08761 12 4ZZ 0.05690 -0.05038 -0.26788 -0.16824 -0.06843 13 4XY -0.04514 0.09930 0.00842 0.04661 -0.10052 14 4XZ 0.04295 -0.11145 0.00055 0.01531 -0.01817 15 4YZ 0.05729 -0.08711 0.07463 -0.17692 0.17900 16 2 C 1S 0.00166 -0.00993 0.00565 -0.00067 -0.00326 17 2S -0.05090 -0.28350 -0.13731 -0.03658 -0.01399 18 2PX -0.01319 0.01654 0.02072 0.00815 -0.03707 19 2PY 0.06272 -0.08966 -0.09757 -0.19479 -0.05869 20 2PZ 0.03493 0.03366 -0.00277 -0.02772 0.00978 21 3S 0.19919 0.52817 0.04016 0.05895 0.21639 22 3PX 0.09114 0.09349 -0.01434 -0.20108 0.02372 23 3PY -0.13246 0.10896 0.09044 0.47229 0.01880 24 3PZ -0.14810 -0.28819 0.10539 0.43200 0.00082 25 4XX 0.04523 -0.21403 0.06221 -0.09607 -0.03161 26 4YY -0.00516 0.18716 0.21747 -0.04642 0.08713 27 4ZZ -0.05702 -0.05039 -0.26802 0.16852 -0.06667 28 4XY -0.04524 -0.09934 -0.00856 0.04546 0.10093 29 4XZ -0.04297 -0.11143 0.00055 -0.01506 -0.01832 30 4YZ 0.05741 0.08715 -0.07448 -0.17515 -0.18087 31 3 C 1S 0.00689 0.00069 -0.00365 -0.03408 0.00080 32 2S 0.12277 -0.05069 -0.03532 -0.51886 0.26288 33 2PX 0.02200 -0.00847 0.01684 0.02755 0.01698 34 2PY 0.07398 0.02274 0.07935 -0.13206 0.09138 35 2PZ 0.01191 -0.03461 0.09698 0.04034 0.05936 36 3S -0.37329 -0.19421 0.29424 1.65555 -0.41597 37 3PX -0.07936 0.02852 -0.11712 -0.03628 -0.05256 38 3PY -0.10680 -0.38713 0.24240 -0.20636 -0.16836 39 3PZ -0.15734 -0.23024 -0.29324 -0.07654 -0.09708 40 4XX -0.01880 -0.15299 0.04390 -0.08328 -0.01424 41 4YY -0.14071 -0.01446 -0.08345 0.40714 0.05036 42 4ZZ 0.14449 0.12024 0.10791 -0.26803 -0.00893 43 4XY -0.05841 0.00333 -0.18605 0.09355 -0.06503 44 4XZ 0.02690 -0.17942 0.06300 0.07042 0.10304 45 4YZ 0.01861 -0.02816 -0.23086 0.10013 -0.08619 46 4 C 1S -0.00281 0.02388 0.02060 -0.00043 -0.00897 47 2S 0.04881 -0.16075 -0.09685 0.02459 -0.04191 48 2PX -0.04455 0.03749 0.00134 0.02436 0.00034 49 2PY 0.02894 -0.10550 -0.08804 -0.11225 -0.03914 50 2PZ 0.01592 0.00908 0.00753 0.02533 0.02986 51 3S 0.04157 -0.15536 -0.25152 -0.14598 0.21311 52 3PX 0.31794 -0.04815 0.27398 -0.24389 0.00377 53 3PY -0.04620 0.28954 0.12811 0.58879 0.00916 54 3PZ 0.16333 0.12720 0.10545 -0.25052 0.03687 55 4XX 0.01807 -0.18404 -0.13970 -0.01159 0.01537 56 4YY 0.02132 0.29146 0.29820 -0.02023 0.00633 57 4ZZ -0.04938 -0.09709 -0.13198 0.05063 -0.02336 58 4XY 0.13266 -0.06354 -0.10143 -0.23471 -0.09083 59 4XZ 0.07599 -0.17970 0.04151 -0.11316 0.11790 60 4YZ -0.00155 -0.14281 -0.21561 0.17675 0.01041 61 5 C 1S 0.00283 0.02387 0.02058 0.00057 -0.00896 62 2S -0.04905 -0.16053 -0.09729 -0.02443 -0.04236 63 2PX 0.04458 0.03746 0.00152 -0.02431 0.00014 64 2PY 0.02911 0.10552 0.08813 -0.11248 0.03792 65 2PZ -0.01589 0.00928 0.00753 -0.02572 0.02954 66 3S -0.04149 -0.15564 -0.25055 0.14316 0.21490 67 3PX -0.31784 -0.04852 0.27307 0.24392 0.00615 68 3PY -0.04645 -0.28954 -0.12917 0.58840 -0.00299 69 3PZ -0.16309 0.12619 0.10520 0.25036 0.03962 70 4XX -0.01822 -0.18401 -0.13971 0.01105 0.01546 71 4YY -0.02097 0.29140 0.29804 0.02067 0.00652 72 4ZZ 0.04921 -0.09706 -0.13177 -0.05046 -0.02380 73 4XY 0.13293 0.06365 0.10172 -0.23581 0.08837 74 4XZ -0.07616 -0.17949 0.04134 0.11178 0.11899 75 4YZ -0.00142 0.14298 0.21568 0.17707 -0.00849 76 6 C 1S -0.00689 0.00067 -0.00369 0.03408 0.00116 77 2S -0.12276 -0.05072 -0.03604 0.51599 0.26828 78 2PX -0.02195 -0.00841 0.01681 -0.02775 0.01667 79 2PY 0.07389 -0.02283 -0.07919 -0.13119 -0.09274 80 2PZ -0.01196 -0.03467 0.09710 -0.04081 0.05898 81 3S 0.37311 -0.19371 0.29614 -1.65082 -0.43349 82 3PX 0.07913 0.02846 -0.11707 0.03698 -0.05213 83 3PY -0.10627 0.38733 -0.24205 -0.20844 0.16617 84 3PZ 0.15721 -0.23009 -0.29343 0.07699 -0.09634 85 4XX 0.01866 -0.15272 0.04380 0.08361 -0.01336 86 4YY 0.14063 -0.01456 -0.08308 -0.40785 0.04606 87 4ZZ -0.14431 0.12007 0.10767 0.26822 -0.00610 88 4XY -0.05830 -0.00335 0.18583 0.09302 0.06588 89 4XZ -0.02695 -0.17927 0.06294 -0.07161 0.10217 90 4YZ 0.01877 0.02786 0.23080 0.09938 0.08734 91 7 H 1S -0.04339 0.07887 0.02839 0.20867 -0.13168 92 2S 0.01311 0.02466 -0.03724 -0.00004 0.01457 93 8 H 1S 0.04361 0.07889 0.02858 -0.20721 -0.13392 94 2S -0.01303 0.02460 -0.03719 -0.00022 0.01462 95 9 H 1S 0.13170 -0.03210 0.14810 -0.55416 -0.00492 96 2S -0.04589 -0.15005 0.05686 -0.11548 -0.02161 97 10 H 1S -0.07068 0.14642 -0.02382 0.07614 -0.11003 98 2S -0.11788 0.00939 -0.08328 0.23745 0.00402 99 11 H 1S 0.07073 0.14653 -0.02373 -0.07474 -0.11079 100 2S 0.11781 0.00963 -0.08288 -0.23750 0.00153 101 12 H 1S -0.13172 -0.03215 0.14750 0.55444 0.00091 102 2S 0.04568 -0.15018 0.05665 0.11580 -0.02038 103 13 H 1S -0.06479 0.23207 0.24524 0.08395 -0.03489 104 2S -0.02728 0.02880 0.01320 -0.05766 -0.00083 105 14 H 1S 0.06510 0.23229 0.24543 -0.08323 -0.03581 106 2S 0.02734 0.02912 0.01324 0.05766 -0.00014 107 15 C 1S 0.00000 -0.00266 0.01000 0.00007 -0.01279 108 2S 0.00004 0.03862 0.06298 0.00027 -0.03922 109 2PX -0.00002 -0.02464 -0.01163 -0.00034 0.06456 110 2PY 0.09366 -0.00006 0.00004 -0.08840 -0.00054 111 2PZ 0.00001 0.01387 0.01101 -0.00046 0.09069 112 3S -0.00017 -0.16710 -0.44754 -0.00219 0.36481 113 3PX -0.00002 0.06068 -0.28201 -0.00217 0.37964 114 3PY 0.20598 -0.00010 -0.00005 0.06790 0.00038 115 3PZ -0.00009 -0.11108 -0.10826 -0.00481 0.89917 116 4XX 0.00011 0.25379 -0.15206 0.00089 -0.17929 117 4YY -0.00014 -0.26735 0.14206 0.00045 -0.08481 118 4ZZ 0.00003 0.01530 -0.00087 -0.00151 0.29410 119 4XY 0.06661 -0.00004 -0.00011 0.18811 0.00115 120 4XZ -0.00003 -0.10372 0.10390 0.00161 -0.29817 121 4YZ -0.03548 0.00000 0.00004 -0.06402 -0.00038 122 16 C 1S 0.00194 0.00904 -0.00043 0.01891 -0.00026 123 2S 0.06782 -0.02350 0.08864 0.27961 0.05878 124 2PX 0.02191 -0.09241 0.06286 0.10880 0.04462 125 2PY 0.21509 0.01376 -0.01760 -0.00122 0.14012 126 2PZ 0.00034 0.11512 -0.06966 0.02107 0.00757 127 3S 0.34052 0.08678 -0.25432 -0.78383 -0.00107 128 3PX 0.11913 0.01331 0.01156 -0.28531 -0.02599 129 3PY 0.57915 -0.03057 -0.00686 0.25720 -0.18503 130 3PZ 0.38887 0.08137 -0.28940 -0.08765 0.06495 131 4XX 0.01528 0.02781 -0.10357 -0.01034 0.03510 132 4YY 0.05900 0.03359 0.07664 -0.02656 -0.23804 133 4ZZ -0.08208 -0.03760 -0.01123 -0.00667 0.24216 134 4XY 0.24181 0.13995 -0.06236 0.11279 0.13652 135 4XZ 0.11523 0.08091 -0.17371 -0.03535 -0.04671 136 4YZ -0.10735 -0.32046 0.29391 0.03535 -0.11972 137 17 C 1S -0.00194 0.00906 -0.00040 -0.01891 -0.00045 138 2S -0.06786 -0.02299 0.08902 -0.28011 0.05589 139 2PX -0.02199 -0.09229 0.06303 -0.10922 0.04339 140 2PY 0.21516 -0.01394 0.01750 0.00031 -0.14015 141 2PZ -0.00024 0.11516 -0.06967 -0.02119 0.00736 142 3S -0.34054 0.08570 -0.25495 0.78361 0.00730 143 3PX -0.11903 0.01323 0.01072 0.28550 -0.02303 144 3PY 0.57901 0.03025 0.00610 0.25524 0.18767 145 3PZ -0.38892 0.08162 -0.28884 0.08675 0.06615 146 4XX -0.01533 0.02775 -0.10357 0.00979 0.03514 147 4YY -0.05889 0.03366 0.07663 0.02923 -0.23767 148 4ZZ 0.08202 -0.03769 -0.01124 0.00410 0.24226 149 4XY 0.24167 -0.14027 0.06211 0.11431 -0.13534 150 4XZ -0.11520 0.08096 -0.17368 0.03574 -0.04618 151 4YZ -0.10715 0.32052 -0.29393 0.03387 0.12015 152 18 H 1S 0.00000 -0.00842 0.10175 0.00291 -0.54670 153 2S 0.00007 0.08918 0.07096 0.00139 -0.25219 154 19 H 1S 0.30643 0.28849 -0.29210 0.17490 0.05431 155 2S 0.18559 -0.11171 0.03156 0.08607 -0.04312 156 20 H 1S -0.30624 0.28886 -0.29164 -0.17570 0.05252 157 2S -0.18567 -0.11142 0.03194 -0.08557 -0.04392 158 21 H 1S -0.00005 -0.06181 0.01119 -0.00200 0.37893 159 2S 0.00001 0.03679 -0.07682 -0.00112 0.20255 160 22 O 1S 0.01318 0.00775 -0.01628 0.01385 0.01138 161 2S -0.01164 0.00639 -0.19163 -0.01396 -0.00672 162 2PX -0.03048 -0.01867 -0.01153 0.07739 -0.05583 163 2PY 0.18860 0.00381 0.01976 0.11989 0.02952 164 2PZ -0.06692 0.03446 -0.05031 -0.06850 0.19121 165 3S -0.17779 -0.11991 0.70850 -0.23121 -0.20720 166 3PX 0.12962 -0.18143 0.17122 -0.19927 -0.04893 167 3PY -0.25000 -0.00800 -0.20172 -0.15553 0.02037 168 3PZ 0.13386 0.05662 0.06237 0.13420 -0.42115 169 4XX -0.14427 -0.04578 -0.00547 -0.04907 0.08411 170 4YY 0.43048 0.00306 -0.05041 0.20206 -0.01549 171 4ZZ -0.21865 0.07889 -0.07600 -0.09299 -0.04081 172 4XY -0.32688 -0.04765 -0.00935 -0.03002 0.05369 173 4XZ 0.18693 0.00857 0.01109 0.04211 0.07525 174 4YZ 0.00775 0.00889 -0.06348 -0.00302 0.37973 175 23 O 1S -0.01318 0.00777 -0.01627 -0.01399 0.01122 176 2S 0.01159 0.00654 -0.19176 0.01388 -0.00653 177 2PX 0.03048 -0.01866 -0.01144 -0.07681 -0.05678 178 2PY 0.18861 -0.00398 -0.01999 0.12022 -0.02816 179 2PZ 0.06692 0.03438 -0.05039 0.06639 0.19200 180 3S 0.17798 -0.12051 0.70865 0.23399 -0.20463 181 3PX -0.12976 -0.18145 0.17109 0.19990 -0.04659 182 3PY -0.24995 0.00817 0.20210 -0.15515 -0.02208 183 3PZ -0.13378 0.05680 0.06248 -0.12959 -0.42264 184 4XX 0.14415 -0.04589 -0.00565 0.04819 0.08464 185 4YY -0.43050 0.00357 -0.05002 -0.20193 -0.01771 186 4ZZ 0.21878 0.07864 -0.07619 0.09335 -0.03977 187 4XY -0.32687 0.04801 0.00954 -0.02947 -0.05388 188 4XZ -0.18692 0.00873 0.01122 -0.04281 0.07480 189 4YZ 0.00781 -0.00891 0.06347 0.00107 -0.37978 141 142 143 144 145 V V V V V Eigenvalues -- 1.98890 2.01320 2.01548 2.02325 2.05930 1 1 C 1S 0.00522 -0.00918 0.01019 0.01044 0.00453 2 2S 0.16853 -0.05723 0.45316 0.05654 0.13671 3 2PX 0.02970 0.00705 0.03159 0.05743 0.02365 4 2PY 0.01946 0.05014 -0.08766 -0.13733 -0.01511 5 2PZ -0.06802 0.00355 -0.12950 -0.01352 -0.02537 6 3S -0.57643 0.51746 -1.60941 -0.49571 0.02021 7 3PX -0.16736 -0.06162 -0.23851 -0.05939 -0.04224 8 3PY 0.11813 0.02089 0.72168 0.12663 0.02156 9 3PZ 0.43445 -0.10858 0.72329 0.10993 0.06501 10 4XX -0.01739 -0.04552 0.01155 0.14836 0.13763 11 4YY 0.03044 0.03422 0.09925 -0.15873 -0.07029 12 4ZZ 0.00093 0.00300 -0.12498 0.04468 -0.03692 13 4XY -0.07738 -0.07169 -0.07075 0.17775 -0.00413 14 4XZ 0.00846 -0.01138 0.03020 0.10595 -0.00924 15 4YZ 0.00814 0.22205 -0.09714 -0.31487 0.15631 16 2 C 1S -0.00522 -0.00913 -0.01020 0.01047 0.00453 17 2S -0.16840 -0.05493 -0.45297 0.05804 0.13673 18 2PX -0.02966 0.00722 -0.03133 0.05752 0.02363 19 2PY 0.01957 -0.04963 -0.08744 0.13762 0.01510 20 2PZ 0.06798 0.00292 0.12938 -0.01393 -0.02534 21 3S 0.57605 0.50911 1.61051 -0.50122 0.02016 22 3PX 0.16732 -0.06285 0.23785 -0.06028 -0.04225 23 3PY 0.11814 -0.02489 0.72120 -0.12914 -0.02162 24 3PZ -0.43449 -0.10496 -0.72352 0.11249 0.06510 25 4XX 0.01747 -0.04547 -0.01119 0.14843 0.13755 26 4YY -0.03070 0.03478 -0.09979 -0.15852 -0.07029 27 4ZZ -0.00074 0.00228 0.12524 0.04434 -0.03688 28 4XY -0.07752 0.07202 -0.07097 -0.17743 0.00423 29 4XZ -0.00840 -0.01118 -0.02982 0.10596 -0.00934 30 4YZ 0.00846 -0.22146 -0.09733 0.31518 -0.15630 31 3 C 1S 0.00057 0.01475 -0.00629 0.00011 0.00460 32 2S 0.18400 0.45967 0.19363 -0.51380 0.22270 33 2PX 0.04841 -0.06409 0.13120 0.00077 -0.08250 34 2PY 0.06246 0.08394 0.04435 -0.17142 0.04159 35 2PZ -0.07050 0.05283 -0.12458 -0.05473 0.09141 36 3S -0.44513 -1.02069 -0.65662 0.77339 -0.39421 37 3PX -0.18256 0.21463 -0.51709 0.00175 0.05769 38 3PY -0.10543 -0.38914 -0.61784 0.63641 -0.20514 39 3PZ -0.04612 0.00598 0.13133 0.17937 -0.02582 40 4XX -0.04981 0.01217 -0.16375 0.04179 -0.02346 41 4YY -0.07454 0.08613 0.13793 -0.07805 0.10050 42 4ZZ 0.09544 -0.10942 0.00821 0.04571 -0.08274 43 4XY -0.17737 0.05961 -0.26619 -0.04038 -0.03962 44 4XZ 0.08114 -0.05914 0.16226 -0.13554 -0.05228 45 4YZ 0.02006 -0.03214 0.12958 0.06040 -0.09195 46 4 C 1S 0.00108 0.00141 -0.01903 0.01322 -0.00751 47 2S 0.28281 -0.11441 0.29248 -0.03729 -0.18270 48 2PX -0.10869 -0.05554 -0.18726 0.06115 0.01921 49 2PY 0.01486 -0.06368 -0.02686 0.03836 -0.05958 50 2PZ 0.04222 -0.01784 0.10346 -0.02990 -0.00704 51 3S -0.41158 0.30549 0.33161 -0.27565 0.28754 52 3PX 0.47227 -0.10265 0.56271 0.00168 -0.15100 53 3PY -0.23149 0.07740 0.01863 -0.06353 0.08686 54 3PZ 0.19411 0.08471 0.35646 -0.03692 0.13921 55 4XX -0.00096 -0.11630 0.02634 0.07208 0.02100 56 4YY 0.04599 0.12587 0.08960 0.02633 0.04535 57 4ZZ -0.07380 -0.01231 -0.14678 -0.06921 -0.07492 58 4XY 0.10748 0.04934 0.12048 0.09313 0.00919 59 4XZ 0.13516 -0.10829 0.22118 -0.12266 -0.09141 60 4YZ 0.04328 0.10016 0.22049 -0.13421 -0.02456 61 5 C 1S -0.00108 0.00131 0.01907 0.01315 -0.00750 62 2S -0.28283 -0.11294 -0.29347 -0.03629 -0.18249 63 2PX 0.10872 -0.05648 0.18720 0.06053 0.01914 64 2PY 0.01483 0.06386 -0.02655 -0.03826 0.05959 65 2PZ -0.04221 -0.01731 -0.10364 -0.02954 -0.00703 66 3S 0.41167 0.30728 -0.33039 -0.27453 0.28691 67 3PX -0.47233 -0.09987 -0.56342 0.00347 -0.15036 68 3PY -0.23132 -0.07777 0.01841 0.06345 -0.08672 69 3PZ -0.19418 0.08658 -0.35587 -0.03582 0.13947 70 4XX 0.00113 -0.11610 -0.02647 0.07217 0.02105 71 4YY -0.04612 0.12638 -0.08897 0.02656 0.04536 72 4ZZ 0.07377 -0.01316 0.14636 -0.06964 -0.07499 73 4XY 0.10751 -0.04982 0.12000 -0.09349 -0.00918 74 4XZ -0.13536 -0.10728 -0.22249 -0.12189 -0.09126 75 4YZ 0.04327 -0.10128 0.22031 0.13351 0.02450 76 6 C 1S -0.00056 0.01471 0.00638 0.00009 0.00459 77 2S -0.18430 0.46042 -0.19262 -0.51314 0.22258 78 2PX -0.04843 -0.06338 -0.13165 0.00118 -0.08241 79 2PY 0.06262 -0.08413 0.04446 0.17125 -0.04167 80 2PZ 0.07036 0.05221 0.12470 -0.05515 0.09139 81 3S 0.44529 -1.02353 0.65287 0.77114 -0.39369 82 3PX 0.18257 0.21177 0.51846 0.00008 0.05731 83 3PY -0.10558 0.39250 -0.61725 -0.63425 0.20502 84 3PZ 0.04646 0.00667 -0.13062 0.17972 -0.02606 85 4XX 0.04980 0.01135 0.16402 0.04126 -0.02339 86 4YY 0.07450 0.08697 -0.13770 -0.07762 0.10043 87 4ZZ -0.09544 -0.10948 -0.00879 0.04574 -0.08270 88 4XY -0.17741 -0.05828 -0.26645 0.04134 0.03982 89 4XZ -0.08125 -0.05827 -0.16310 -0.13495 -0.05211 90 4YZ 0.01993 0.03153 0.12945 -0.06083 0.09212 91 7 H 1S -0.04962 -0.17289 0.03571 0.27075 -0.08780 92 2S -0.11089 -0.01313 -0.22754 -0.09394 0.00316 93 8 H 1S 0.04985 -0.17267 -0.03574 0.27080 -0.08788 94 2S 0.11088 -0.01434 0.22722 -0.09476 0.00314 95 9 H 1S 0.10041 -0.03005 -0.15740 0.11914 -0.04983 96 2S -0.03343 -0.01640 -0.14269 0.11924 -0.03526 97 10 H 1S -0.07566 0.12413 -0.18176 0.04337 0.00682 98 2S -0.14415 -0.06746 -0.17563 0.03260 0.00154 99 11 H 1S 0.07568 0.12322 0.18257 0.04281 0.00670 100 2S 0.14414 -0.06831 0.17535 0.03203 0.00137 101 12 H 1S -0.10043 -0.03106 0.15748 0.11865 -0.04976 102 2S 0.03347 -0.01721 0.14293 0.11870 -0.03534 103 13 H 1S -0.07766 -0.02758 -0.01490 0.12868 0.04172 104 2S -0.10571 -0.02509 -0.16138 -0.00514 0.01926 105 14 H 1S 0.07771 -0.02767 0.01531 0.12867 0.04161 106 2S 0.10572 -0.02604 0.16128 -0.00566 0.01912 107 15 C 1S -0.00001 -0.03836 -0.00015 -0.03347 -0.02130 108 2S 0.00001 -0.27239 -0.00102 -0.17299 0.06550 109 2PX 0.00001 0.05837 0.00023 0.05644 0.11807 110 2PY -0.28685 -0.00049 0.18134 -0.00021 -0.00001 111 2PZ -0.00004 0.04167 0.00011 0.00972 -0.13651 112 3S 0.00018 1.26294 0.00504 1.06930 0.80188 113 3PX -0.00008 0.21514 0.00090 0.16416 -0.28767 114 3PY 0.17157 0.00024 -0.08616 0.00010 0.00006 115 3PZ -0.00018 -0.43221 -0.00077 0.27305 -0.56966 116 4XX 0.00001 0.11793 0.00016 -0.10904 0.06166 117 4YY 0.00001 -0.21988 -0.00080 -0.20108 0.03700 118 4ZZ -0.00003 0.10088 0.00073 0.36475 -0.07719 119 4XY 0.59516 0.00087 -0.32279 0.00037 0.00000 120 4XZ 0.00014 -0.01956 0.00005 0.07376 0.43843 121 4YZ -0.23755 -0.00041 0.14677 -0.00015 -0.00009 122 16 C 1S 0.00014 -0.00263 -0.00344 0.00581 0.00037 123 2S -0.11709 0.10814 0.20877 0.31596 0.13538 124 2PX 0.05792 -0.21834 -0.00521 -0.01647 0.01609 125 2PY -0.07311 -0.00705 0.01046 0.11363 0.21796 126 2PZ -0.01369 0.05399 0.08252 0.00512 -0.01444 127 3S -0.27189 0.48180 -0.85805 -0.16076 0.05342 128 3PX 0.32212 0.42361 0.55392 0.05363 -0.10810 129 3PY -0.12721 -0.39883 -0.40086 -0.35901 -0.22995 130 3PZ -0.56473 -0.13907 -0.93295 -0.26728 0.14296 131 4XX 0.09355 -0.12215 -0.06563 -0.10469 0.35835 132 4YY -0.08764 0.03067 0.03715 -0.12135 -0.43300 133 4ZZ -0.06320 0.13760 -0.03871 0.21633 0.13667 134 4XY -0.06776 -0.09562 -0.02863 -0.01451 0.02728 135 4XZ -0.14733 0.36660 -0.15714 -0.07573 -0.04072 136 4YZ 0.03979 0.18781 -0.08352 0.15067 -0.06886 137 17 C 1S -0.00015 -0.00264 0.00344 0.00579 0.00038 138 2S 0.11701 0.10936 -0.20744 0.31651 0.13582 139 2PX -0.05794 -0.21831 0.00400 -0.01644 0.01614 140 2PY -0.07313 0.00698 0.01010 -0.11364 -0.21792 141 2PZ 0.01365 0.05443 -0.08222 0.00535 -0.01437 142 3S 0.27211 0.47722 0.86036 -0.16323 0.05133 143 3PX -0.32211 0.42623 -0.55150 0.05530 -0.10773 144 3PY -0.12716 0.40074 -0.39766 0.36010 0.23063 145 3PZ 0.56475 -0.14388 0.93168 -0.27035 0.14177 146 4XX -0.09343 -0.12256 0.06486 -0.10483 0.35827 147 4YY 0.08757 0.03088 -0.03752 -0.12126 -0.43301 148 4ZZ 0.06315 0.13745 0.04012 0.21614 0.13665 149 4XY -0.06764 0.09571 -0.02811 0.01463 -0.02733 150 4XZ 0.14725 0.36575 0.15894 -0.07636 -0.04094 151 4YZ 0.03970 -0.18742 -0.08478 -0.15040 0.06885 152 18 H 1S 0.00008 -0.13967 -0.00095 -0.42778 0.21747 153 2S 0.00002 0.04231 -0.00011 -0.14269 0.01801 154 19 H 1S -0.15509 -0.25870 -0.15287 -0.24660 0.08962 155 2S -0.16047 -0.21125 -0.30088 -0.08138 -0.01817 156 20 H 1S 0.15501 -0.25942 0.15097 -0.24712 0.08945 157 2S 0.16045 -0.21278 0.29949 -0.08233 -0.01843 158 21 H 1S -0.00015 -0.22406 -0.00078 -0.12406 -0.51847 159 2S -0.00005 -0.19374 -0.00049 0.00240 -0.20138 160 22 O 1S 0.02358 -0.00458 0.00006 -0.00237 0.02092 161 2S -0.04038 0.48873 0.33346 0.23014 0.15416 162 2PX 0.22153 0.13733 -0.07826 -0.06043 -0.18405 163 2PY 0.16808 -0.09176 -0.17481 -0.04741 -0.01809 164 2PZ -0.10049 -0.13859 -0.00962 0.03928 0.00364 165 3S -0.44346 -0.91883 -0.90360 -0.41972 -0.64724 166 3PX -0.39445 -0.09975 -0.04913 0.16845 0.32954 167 3PY -0.06724 0.19097 0.30072 0.08271 0.22326 168 3PZ 0.17575 0.18684 0.09282 -0.13858 0.14597 169 4XX 0.02046 0.00870 0.06582 0.02130 -0.03527 170 4YY 0.08984 0.17712 -0.00791 0.08635 0.05407 171 4ZZ -0.07281 -0.00104 0.09467 -0.03895 0.08658 172 4XY 0.25567 -0.04615 -0.05341 -0.08000 -0.16883 173 4XZ -0.08358 0.17457 0.04059 0.09904 -0.10856 174 4YZ -0.06864 0.01602 0.04370 0.16712 -0.14131 175 23 O 1S -0.02358 -0.00458 -0.00008 -0.00236 0.02093 176 2S 0.04050 0.49049 -0.33022 0.23112 0.15451 177 2PX -0.22156 0.13691 0.07876 -0.06055 -0.18395 178 2PY 0.16812 0.09268 -0.17421 0.04788 0.01817 179 2PZ 0.10044 -0.13863 0.00903 0.03918 0.00361 180 3S 0.44317 -0.92348 0.89721 -0.42254 -0.64835 181 3PX 0.39458 -0.10003 0.04913 0.16812 0.32908 182 3PY -0.06736 -0.19250 0.29936 -0.08357 -0.22351 183 3PZ -0.17564 0.18729 -0.09229 -0.13820 0.14609 184 4XX -0.02050 0.00901 -0.06573 0.02147 -0.03522 185 4YY -0.08982 0.17712 0.00911 0.08636 0.05413 186 4ZZ 0.07286 -0.00055 -0.09473 -0.03866 0.08662 187 4XY 0.25574 0.04651 -0.05297 0.08008 0.16874 188 4XZ 0.08348 0.17479 -0.03944 0.09916 -0.10863 189 4YZ -0.06849 -0.01628 0.04312 -0.16721 0.14126 146 147 148 149 150 V V V V V Eigenvalues -- 2.07782 2.09882 2.11356 2.18119 2.18368 1 1 C 1S 0.02662 -0.00199 0.00623 0.01261 -0.00524 2 2S 0.33916 -0.27288 0.33447 0.21447 -0.22722 3 2PX 0.00506 -0.02687 0.01677 0.00060 0.01293 4 2PY -0.08324 0.04669 -0.14014 -0.00334 0.03805 5 2PZ -0.04507 0.14366 -0.03888 -0.06374 0.04005 6 3S -0.86819 0.87744 -0.15088 -0.61096 -0.04065 7 3PX -0.17052 0.03733 0.03064 -0.03776 0.03229 8 3PY 0.02429 -0.07562 0.18894 0.36651 -0.16363 9 3PZ 0.54155 -0.35517 0.12218 0.18096 -0.16667 10 4XX 0.23681 -0.08453 0.23572 0.01525 -0.00672 11 4YY -0.02877 -0.10254 -0.29350 0.02167 0.03598 12 4ZZ -0.17601 0.13771 0.10174 -0.02595 -0.01720 13 4XY 0.00479 -0.06094 0.03390 0.08881 0.07669 14 4XZ 0.20464 -0.23180 -0.11749 0.01920 0.08779 15 4YZ 0.11656 -0.04124 0.09892 0.01433 -0.15298 16 2 C 1S 0.02663 0.00192 0.00623 -0.01261 -0.00524 17 2S 0.33989 0.27152 0.33502 -0.21417 -0.22741 18 2PX 0.00512 0.02687 0.01680 -0.00062 0.01294 19 2PY 0.08346 0.04624 0.14022 -0.00332 -0.03808 20 2PZ -0.04533 -0.14350 -0.03926 0.06366 0.04021 21 3S -0.87130 -0.87493 -0.15134 0.61125 -0.04214 22 3PX -0.17078 -0.03701 0.03078 0.03759 0.03170 23 3PY -0.02514 -0.07535 -0.18895 0.36624 0.16359 24 3PZ 0.54260 0.35372 0.12249 -0.18073 -0.16578 25 4XX 0.23696 0.08365 0.23599 -0.01536 -0.00684 26 4YY -0.02854 0.10317 -0.29324 -0.02164 0.03583 27 4ZZ -0.17635 -0.13762 0.10135 0.02599 -0.01701 28 4XY -0.00482 -0.06099 -0.03389 0.08896 -0.07656 29 4XZ 0.20528 0.23141 -0.11715 -0.01928 0.08779 30 4YZ -0.11641 -0.04081 -0.09909 0.01409 0.15299 31 3 C 1S -0.01125 -0.02602 0.00399 -0.00983 -0.00960 32 2S -0.18396 -0.37180 -0.02314 -0.02652 -0.20655 33 2PX -0.08786 0.08552 -0.05785 0.05886 0.05234 34 2PY 0.02345 0.05579 -0.03375 0.01836 -0.04112 35 2PZ 0.17742 0.06304 0.09846 -0.07603 -0.08097 36 3S 0.92402 1.45645 -0.02884 0.20714 0.36893 37 3PX 0.21512 -0.33222 -0.21389 -0.09874 -0.12262 38 3PY 0.52944 0.37045 -0.22153 -0.00012 0.18741 39 3PZ 0.11604 -0.31021 -0.10766 0.15520 0.08830 40 4XX 0.35946 0.22490 -0.07066 -0.01202 -0.09750 41 4YY -0.18813 -0.14107 0.13501 0.02317 0.01653 42 4ZZ -0.09845 -0.00948 -0.08624 -0.01822 0.09497 43 4XY 0.17905 -0.11078 -0.08080 -0.05712 -0.13035 44 4XZ -0.04855 0.24321 -0.06849 -0.04763 0.00455 45 4YZ 0.06546 -0.28373 -0.07477 0.05185 -0.06132 46 4 C 1S 0.02152 0.01302 -0.00922 0.01408 0.00383 47 2S -0.34235 0.04326 -0.06424 0.29333 0.12641 48 2PX 0.08354 0.04454 -0.00264 -0.05940 -0.01202 49 2PY -0.08853 -0.04300 -0.01198 0.01019 0.03254 50 2PZ -0.11468 -0.02502 0.03432 0.01130 0.00195 51 3S -0.23286 -0.72752 0.22011 -0.72337 -0.16428 52 3PX -0.28081 0.20107 0.15623 0.30209 0.01949 53 3PY 0.19471 -0.09853 0.03554 -0.25790 -0.09055 54 3PZ -0.14648 -0.12923 0.42338 -0.00480 -0.19062 55 4XX -0.08175 -0.03380 0.28303 -0.01343 -0.23819 56 4YY 0.25259 -0.07681 -0.02924 0.03494 -0.02209 57 4ZZ -0.09726 0.12723 -0.28090 -0.05424 0.25406 58 4XY 0.27447 -0.19875 -0.16411 0.08697 0.06626 59 4XZ -0.16623 0.11227 -0.19489 0.05862 0.09812 60 4YZ 0.15361 -0.08845 -0.29413 0.08347 0.05555 61 5 C 1S 0.02147 -0.01305 -0.00924 -0.01409 0.00378 62 2S -0.34263 -0.04260 -0.06422 -0.29357 0.12583 63 2PX 0.08341 -0.04470 -0.00270 0.05942 -0.01201 64 2PY 0.08853 -0.04317 0.01183 0.01026 -0.03249 65 2PZ -0.11456 0.02515 0.03432 -0.01128 0.00201 66 3S -0.23010 0.72781 0.22079 0.72377 -0.16143 67 3PX -0.28093 -0.20095 0.15575 -0.30223 0.01894 68 3PY -0.19551 -0.09820 -0.03554 -0.25800 0.08984 69 3PZ -0.14600 0.12883 0.42391 0.00490 -0.19047 70 4XX -0.08168 0.03349 0.28328 0.01379 -0.23838 71 4YY 0.25287 0.07650 -0.02921 -0.03495 -0.02210 72 4ZZ -0.09764 -0.12673 -0.28125 0.05391 0.25433 73 4XY -0.27473 -0.19844 0.16352 0.08706 -0.06589 74 4XZ -0.16660 -0.11175 -0.19480 -0.05872 0.09795 75 4YZ -0.15377 -0.08857 0.29394 0.08346 -0.05540 76 6 C 1S -0.01119 0.02606 0.00401 0.00985 -0.00955 77 2S -0.18324 0.37242 -0.02291 0.02704 -0.20572 78 2PX -0.08806 -0.08530 -0.05796 -0.05894 0.05226 79 2PY -0.02331 0.05576 0.03391 0.01828 0.04100 80 2PZ 0.17733 -0.06357 0.09833 0.07612 -0.08093 81 3S 0.92075 -1.45922 -0.03031 -0.20826 0.36600 82 3PX 0.21556 0.33224 -0.21348 0.09911 -0.12271 83 3PY -0.52790 0.37133 0.22131 0.00020 -0.18581 84 3PZ 0.11641 0.31017 -0.10673 -0.15529 0.08776 85 4XX 0.35879 -0.22540 -0.07100 0.01215 -0.09768 86 4YY -0.18746 0.14129 0.13506 -0.02320 0.01665 87 4ZZ -0.09857 0.00967 -0.08611 0.01808 0.09498 88 4XY -0.17910 -0.11050 0.08062 -0.05736 0.13037 89 4XZ -0.04892 -0.24317 -0.06893 0.04766 0.00461 90 4YZ -0.06597 -0.28369 0.07410 0.05175 0.06157 91 7 H 1S 0.05677 -0.15349 -0.10698 0.02116 0.17822 92 2S -0.12326 0.05415 -0.00376 -0.06343 0.03106 93 8 H 1S 0.05721 0.15348 -0.10674 -0.02145 0.17807 94 2S -0.12354 -0.05390 -0.00381 0.06336 0.03087 95 9 H 1S 0.11487 0.05365 -0.14769 -0.02688 0.01528 96 2S 0.15983 -0.08838 -0.08761 -0.03785 0.01547 97 10 H 1S 0.31298 -0.06347 -0.25211 0.03089 0.12836 98 2S 0.07937 0.07994 -0.08654 -0.07609 0.01741 99 11 H 1S 0.31300 0.06334 -0.25197 -0.03107 0.12817 100 2S 0.07908 -0.07996 -0.08672 0.07608 0.01751 101 12 H 1S 0.11434 -0.05355 -0.14759 0.02690 0.01518 102 2S 0.15986 0.08822 -0.08729 0.03791 0.01518 103 13 H 1S -0.03995 0.01001 0.38508 -0.04803 -0.18780 104 2S -0.01012 -0.01250 0.04947 -0.05444 -0.01500 105 14 H 1S -0.03995 -0.01052 0.38499 0.04821 -0.18758 106 2S -0.01021 0.01245 0.04931 0.05444 -0.01482 107 15 C 1S 0.01867 -0.00003 0.00406 0.00002 -0.03081 108 2S 0.03163 0.00020 -0.22081 0.00035 -0.43012 109 2PX -0.05185 0.00018 -0.08212 0.00001 0.00026 110 2PY 0.00002 0.03416 -0.00003 -0.05471 -0.00002 111 2PZ 0.01732 -0.00008 0.03870 0.00000 0.00801 112 3S -0.51495 0.00071 0.03355 -0.00087 1.07759 113 3PX 0.07714 -0.00055 0.42139 -0.00053 0.65766 114 3PY -0.00008 -0.09443 -0.00008 -0.02367 -0.00004 115 3PZ 0.25725 -0.00054 0.06380 0.00029 -0.43050 116 4XX -0.00236 -0.00008 0.11658 -0.00030 0.36774 117 4YY 0.11654 -0.00028 0.18321 -0.00021 0.27647 118 4ZZ -0.11506 0.00036 -0.30187 0.00050 -0.64644 119 4XY 0.00007 0.02006 0.00010 0.21533 0.00018 120 4XZ -0.14228 0.00048 -0.25577 0.00014 -0.20901 121 4YZ 0.00019 0.23812 0.00013 0.44903 0.00041 122 16 C 1S 0.00579 0.02892 0.00780 0.02870 0.02947 123 2S 0.00974 0.76559 -0.02252 0.46062 0.64113 124 2PX 0.09166 0.11830 -0.03401 -0.15836 -0.04735 125 2PY -0.00986 -0.02275 -0.03319 -0.03130 0.21265 126 2PZ -0.02807 0.09469 -0.00263 0.19470 0.08620 127 3S -0.25229 -2.89403 -0.16663 -1.89552 -0.67016 128 3PX -0.25279 0.01995 0.13973 0.99586 0.25760 129 3PY 0.14575 -0.70137 0.10185 -1.06091 -0.44817 130 3PZ 0.13684 -1.03945 -0.05245 -1.16612 -0.54593 131 4XX 0.00926 -0.16354 0.00828 -0.06234 0.16233 132 4YY 0.01789 -0.00216 0.04621 0.00356 -0.24318 133 4ZZ -0.03187 0.03709 -0.02886 0.09714 0.08458 134 4XY 0.06308 0.14634 0.05373 0.18445 0.08436 135 4XZ -0.01792 -0.17503 0.13930 0.41982 0.14892 136 4YZ -0.10721 0.08403 0.01979 0.15709 0.10903 137 17 C 1S 0.00574 -0.02896 0.00776 -0.02875 0.02941 138 2S 0.00831 -0.76562 -0.02373 -0.46179 0.64017 139 2PX 0.09147 -0.11847 -0.03418 0.15841 -0.04715 140 2PY 0.00982 -0.02296 0.03314 -0.03096 -0.21271 141 2PZ -0.02823 -0.09461 -0.00280 -0.19484 0.08589 142 3S -0.24663 2.89536 -0.16249 1.89689 -0.66587 143 3PX -0.25295 -0.01970 0.13976 -0.99627 0.25606 144 3PY -0.14722 -0.70052 -0.10268 -1.06149 0.44605 145 3PZ 0.13883 1.03943 -0.05118 1.16711 -0.54370 146 4XX 0.00955 0.16372 0.00854 0.06212 0.16244 147 4YY 0.01790 0.00177 0.04624 -0.00319 -0.24316 148 4ZZ -0.03194 -0.03687 -0.02901 -0.09727 0.08444 149 4XY -0.06285 0.14658 -0.05348 0.18458 -0.08396 150 4XZ -0.01762 0.17487 0.13928 -0.42006 0.14845 151 4YZ 0.10736 0.08393 -0.01959 0.15733 -0.10872 152 18 H 1S 0.04577 -0.00008 0.11334 -0.00024 0.31256 153 2S -0.04619 0.00011 -0.02941 0.00004 -0.02103 154 19 H 1S 0.16208 -0.02009 0.03479 -0.15619 -0.06312 155 2S 0.11902 -0.14108 0.01696 -0.49064 -0.22452 156 20 H 1S 0.16216 0.01973 0.03472 0.15632 -0.06285 157 2S 0.11926 0.14068 0.01709 0.49092 -0.22369 158 21 H 1S 0.22799 -0.00059 0.24614 -0.00002 0.05369 159 2S 0.11567 -0.00029 0.09599 0.00002 -0.06363 160 22 O 1S 0.00551 0.00816 0.00316 0.02036 0.01572 161 2S -0.23102 0.33263 -0.12521 -0.13943 -0.13010 162 2PX -0.02399 0.08166 0.09791 -0.11847 0.04685 163 2PY 0.04987 -0.03872 0.07325 0.09836 0.11781 164 2PZ 0.01677 0.01078 -0.01533 0.13597 -0.04546 165 3S 0.32536 -1.10315 0.16858 -0.59987 0.03505 166 3PX -0.00467 -0.45906 -0.08030 -0.11465 0.23700 167 3PY -0.07794 0.17839 -0.05965 0.03144 -0.03125 168 3PZ -0.03385 0.04663 -0.07419 -0.14759 -0.00005 169 4XX 0.09916 0.04720 0.09362 0.18041 0.18980 170 4YY -0.07659 0.12089 -0.02459 -0.04098 -0.01802 171 4ZZ -0.07086 -0.02954 -0.08830 -0.13065 -0.15111 172 4XY 0.06352 0.01693 0.07979 0.13609 -0.01741 173 4XZ 0.01968 -0.05394 0.03824 -0.16304 0.15441 174 4YZ 0.03518 0.11030 0.03184 0.27241 0.04353 175 23 O 1S 0.00549 -0.00816 0.00314 -0.02038 0.01569 176 2S -0.23165 -0.33178 -0.12547 0.13964 -0.13005 177 2PX -0.02420 -0.08186 0.09780 0.11839 0.04696 178 2PY -0.04990 -0.03847 -0.07317 0.09854 -0.11769 179 2PZ 0.01674 -0.01080 -0.01539 -0.13590 -0.04564 180 3S 0.32751 1.10160 0.16987 0.59970 0.03647 181 3PX -0.00371 0.45929 -0.07961 0.11421 0.23738 182 3PY 0.07827 0.17799 0.05969 0.03139 0.03139 183 3PZ -0.03394 -0.04627 -0.07424 0.14761 0.00017 184 4XX 0.09911 -0.04759 0.09353 -0.18076 0.18954 185 4YY -0.07683 -0.12062 -0.02479 0.04102 -0.01802 186 4ZZ -0.07082 0.02990 -0.08813 0.13093 -0.15093 187 4XY -0.06348 0.01729 -0.07978 0.13606 0.01764 188 4XZ 0.01986 0.05380 0.03841 0.16276 0.15463 189 4YZ -0.03498 0.11049 -0.03170 0.27249 -0.04304 151 152 153 154 155 V V V V V Eigenvalues -- 2.23787 2.26190 2.27829 2.27965 2.31630 1 1 C 1S -0.00648 -0.00848 -0.00420 -0.02784 0.00784 2 2S -0.14693 -0.39038 0.04965 -0.38675 0.16087 3 2PX 0.02348 -0.01851 0.03642 -0.07376 0.01283 4 2PY 0.03838 0.09394 -0.00177 -0.07273 0.00554 5 2PZ -0.03578 0.09683 -0.04389 0.05661 0.06066 6 3S 1.50225 0.43112 0.05472 2.98680 -1.41603 7 3PX 0.45563 -0.09532 0.01854 0.60634 0.09632 8 3PY -0.53540 -0.04539 0.07280 -1.03300 0.66551 9 3PZ -0.43772 -0.26898 0.05177 -1.62217 0.77802 10 4XX 0.25726 -0.27250 0.05608 -0.15012 0.08156 11 4YY 0.02021 0.19188 -0.01876 0.07037 -0.03678 12 4ZZ -0.20385 0.09447 -0.04985 0.11177 -0.12944 13 4XY -0.19422 -0.04919 0.06066 0.39481 -0.33584 14 4XZ -0.20482 0.14871 -0.11324 -0.06646 -0.35816 15 4YZ -0.02498 -0.02049 -0.03432 0.03782 -0.18240 16 2 C 1S 0.00648 -0.00847 -0.00424 0.02783 -0.00787 17 2S 0.14742 -0.39009 0.04899 0.38731 -0.16122 18 2PX -0.02349 -0.01845 0.03629 0.07384 -0.01266 19 2PY 0.03853 -0.09391 0.00189 -0.07255 0.00521 20 2PZ 0.03565 0.09675 -0.04371 -0.05685 -0.06067 21 3S -1.50215 0.42941 0.05908 -2.98670 1.41680 22 3PX -0.45555 -0.09585 0.01964 -0.60609 -0.09602 23 3PY -0.53586 0.04496 -0.07138 -1.03357 0.66579 24 3PZ 0.43780 -0.26808 0.04935 1.62221 -0.77829 25 4XX -0.25711 -0.27258 0.05590 0.15018 -0.08141 26 4YY -0.02062 0.19198 -0.01871 -0.07066 0.03718 27 4ZZ 0.20410 0.09444 -0.04970 -0.11154 0.12878 28 4XY -0.19416 0.04921 -0.06112 0.39487 -0.33638 29 4XZ 0.20479 0.14899 -0.11358 0.06639 0.35731 30 4YZ -0.02507 0.02052 0.03432 0.03785 -0.18222 31 3 C 1S -0.00555 0.00532 0.00966 -0.03398 0.00911 32 2S -0.41115 0.13904 -0.07447 -0.39056 0.43270 33 2PX -0.01151 0.03075 -0.00406 0.00370 -0.00154 34 2PY -0.10840 -0.00041 -0.03924 -0.01193 0.07795 35 2PZ 0.01858 -0.06480 -0.00239 0.10897 -0.08123 36 3S 1.18064 -0.46697 -0.08734 2.70708 -1.25866 37 3PX 0.48256 0.32937 -0.09213 0.41652 0.13404 38 3PY 0.98414 0.22501 0.01415 1.54093 -0.74970 39 3PZ 0.20243 0.05048 -0.01241 0.05293 0.20853 40 4XX 0.17412 0.21912 0.03618 0.36078 -0.08150 41 4YY -0.23213 -0.31182 0.10468 -0.07208 0.01493 42 4ZZ 0.10862 0.07264 -0.10154 -0.20771 -0.01199 43 4XY 0.24436 0.18445 -0.12512 0.10230 0.24191 44 4XZ 0.04092 0.04998 -0.06673 -0.00021 0.11201 45 4YZ 0.18051 0.17609 -0.04718 0.05633 -0.06935 46 4 C 1S 0.02874 0.01047 -0.00125 0.03964 0.00488 47 2S 0.20238 0.03211 -0.03611 0.26121 -0.17675 48 2PX 0.04026 0.03765 -0.00640 0.06883 -0.02007 49 2PY 0.01775 0.02673 -0.00371 -0.02162 -0.08017 50 2PZ -0.05580 0.02808 -0.00765 -0.06285 0.00305 51 3S -1.56512 -0.13340 0.09657 -2.23615 0.71251 52 3PX -0.03475 0.09411 -0.07303 0.37528 -0.17342 53 3PY -0.42506 -0.03994 -0.02272 -0.42867 -0.10863 54 3PZ -0.23641 -0.12601 0.01161 -0.52975 -0.13414 55 4XX 0.11348 0.39927 -0.11355 0.26681 0.01974 56 4YY -0.04742 0.01867 -0.00749 -0.08579 -0.17173 57 4ZZ -0.08168 -0.38836 0.13320 -0.18292 0.23234 58 4XY 0.19828 -0.12551 0.07568 0.24109 0.15660 59 4XZ -0.18564 0.08557 -0.06165 0.08942 0.19406 60 4YZ 0.20770 -0.03054 0.02765 0.28727 0.10472 61 5 C 1S -0.02876 0.01042 -0.00119 -0.03966 -0.00490 62 2S -0.20253 0.03199 -0.03568 -0.26146 0.17706 63 2PX -0.04031 0.03759 -0.00634 -0.06893 0.02003 64 2PY 0.01783 -0.02682 0.00376 -0.02148 -0.08030 65 2PZ 0.05589 0.02816 -0.00776 0.06288 -0.00305 66 3S 1.56568 -0.13151 0.09331 2.23693 -0.71241 67 3PX 0.03464 0.09358 -0.07244 -0.37562 0.17308 68 3PY -0.42516 0.03939 0.02342 -0.42882 -0.10863 69 3PZ 0.23670 -0.12519 0.01082 0.52993 0.13402 70 4XX -0.11343 0.39912 -0.11317 -0.26723 -0.01959 71 4YY 0.04735 0.01882 -0.00762 0.08576 0.17121 72 4ZZ 0.08169 -0.38842 0.13293 0.18337 -0.23209 73 4XY 0.19832 0.12580 -0.07619 0.24099 0.15652 74 4XZ 0.18542 0.08561 -0.06160 -0.08973 -0.19396 75 4YZ 0.20804 0.03100 -0.02840 0.28747 0.10453 76 6 C 1S 0.00557 0.00535 0.00962 0.03401 -0.00910 77 2S 0.41132 0.13930 -0.07488 0.39056 -0.43280 78 2PX 0.01147 0.03071 -0.00405 -0.00370 0.00153 79 2PY -0.10835 0.00043 0.03920 -0.01182 0.07792 80 2PZ -0.01850 -0.06479 -0.00225 -0.10895 0.08113 81 3S -1.18134 -0.46903 -0.08355 -2.70781 1.25830 82 3PX -0.48284 0.32886 -0.09145 -0.41715 -0.13443 83 3PY 0.98453 -0.22386 -0.01626 1.54144 -0.74907 84 3PZ -0.20253 0.05047 -0.01221 -0.05297 -0.20890 85 4XX -0.17441 0.21902 0.03680 -0.36127 0.08214 86 4YY 0.23236 -0.31179 0.10455 0.07257 -0.01464 87 4ZZ -0.10858 0.07266 -0.10190 0.20773 0.01109 88 4XY 0.24424 -0.18403 0.12486 0.10237 0.24273 89 4XZ -0.04075 0.05003 -0.06658 0.00034 -0.11262 90 4YZ 0.18067 -0.17619 0.04715 0.05669 -0.06951 91 7 H 1S -0.02379 -0.00355 -0.00518 0.13778 -0.13545 92 2S 0.16860 0.03416 -0.05032 0.46567 -0.18518 93 8 H 1S 0.02358 -0.00355 -0.00503 -0.13787 0.13550 94 2S -0.16863 0.03391 -0.04960 -0.46577 0.18527 95 9 H 1S 0.20465 0.25665 -0.03095 0.10098 -0.07109 96 2S 0.22815 0.13073 0.00941 0.32805 -0.13302 97 10 H 1S 0.21134 -0.23766 0.09515 0.07633 -0.00334 98 2S 0.02522 0.05144 0.00422 0.05051 -0.07165 99 11 H 1S -0.21152 -0.23774 0.09534 -0.07614 0.00349 100 2S -0.02527 0.05156 0.00420 -0.05062 0.07182 101 12 H 1S -0.20483 0.25660 -0.03079 -0.10131 0.07098 102 2S -0.22822 0.13049 0.00985 -0.32818 0.13273 103 13 H 1S -0.06400 0.21053 -0.07467 -0.05451 0.27848 104 2S -0.03952 -0.12925 -0.01726 -0.00633 0.07748 105 14 H 1S 0.06431 0.21035 -0.07461 0.05445 -0.27887 106 2S 0.03949 -0.12937 -0.01737 0.00635 -0.07743 107 15 C 1S 0.00001 -0.02077 0.00183 0.00001 0.00000 108 2S 0.00007 -0.16541 -0.25876 -0.00009 -0.00005 109 2PX -0.00003 0.04653 -0.09838 -0.00008 -0.00004 110 2PY 0.01193 0.00001 -0.00001 0.00290 -0.00330 111 2PZ 0.00001 0.00927 0.03889 0.00003 -0.00001 112 3S -0.00036 0.59087 0.04688 -0.00026 -0.00005 113 3PX -0.00013 0.13814 0.11348 -0.00008 0.00010 114 3PY -0.02064 0.00002 0.00000 -0.01963 0.07510 115 3PZ 0.00015 -0.51364 -0.29921 -0.00013 0.00018 116 4XX -0.00012 0.09911 -0.16205 -0.00024 0.00003 117 4YY -0.00003 0.13422 0.16181 0.00004 -0.00002 118 4ZZ 0.00015 -0.25369 0.02260 0.00020 0.00002 119 4XY 0.06872 0.00000 0.00004 -0.02979 -0.01248 120 4XZ 0.00000 -0.12272 -0.41565 -0.00033 0.00000 121 4YZ 0.30603 -0.00011 0.00016 -0.18070 -0.26800 122 16 C 1S -0.01492 0.00353 0.01777 0.01601 -0.00402 123 2S -0.27139 0.31982 0.13392 0.31301 0.15417 124 2PX 0.02211 -0.03473 0.07139 -0.03328 -0.05157 125 2PY 0.03726 0.14680 0.10739 -0.01074 0.00858 126 2PZ -0.05497 0.06935 -0.01739 0.03504 0.07478 127 3S 0.86944 -0.06810 -0.33619 -1.37854 -0.27143 128 3PX -0.17236 0.29365 0.21271 0.07803 0.39869 129 3PY 0.17968 -0.40668 -0.11587 -0.43312 -0.34109 130 3PZ 0.28354 -0.23835 -0.05232 -0.47090 -0.22019 131 4XX 0.07160 0.00576 -0.28102 -0.07886 -0.09090 132 4YY 0.03127 -0.19672 -0.10352 -0.01280 0.01278 133 4ZZ -0.09150 0.16670 0.42969 0.05216 0.04895 134 4XY 0.17020 -0.08291 -0.13936 -0.15403 -0.14723 135 4XZ -0.19326 0.05482 0.02417 -0.02645 0.22284 136 4YZ 0.09568 0.03709 -0.00799 -0.13049 -0.07110 137 17 C 1S 0.01491 0.00352 0.01780 -0.01599 0.00404 138 2S 0.27090 0.31969 0.13454 -0.31324 -0.15408 139 2PX -0.02208 -0.03469 0.07131 0.03339 0.05167 140 2PY 0.03742 -0.14679 -0.10739 -0.01078 0.00858 141 2PZ 0.05490 0.06935 -0.01728 -0.03510 -0.07484 142 3S -0.86909 -0.06732 -0.33870 1.37842 0.27100 143 3PX 0.17233 0.29348 0.21308 -0.07783 -0.39889 144 3PY 0.17926 0.40636 0.11686 -0.43330 -0.34119 145 3PZ -0.28316 -0.23810 -0.05336 0.47119 0.22012 146 4XX -0.07173 0.00578 -0.28117 0.07835 0.09085 147 4YY -0.03111 -0.19674 -0.10355 0.01277 -0.01269 148 4ZZ 0.09153 0.16669 0.42977 -0.05149 -0.04901 149 4XY 0.17026 0.08279 0.13964 -0.15380 -0.14732 150 4XZ 0.19326 0.05476 0.02420 0.02646 -0.22285 151 4YZ 0.09573 -0.03718 0.00823 -0.13038 -0.07112 152 18 H 1S -0.00008 0.17706 -0.00003 -0.00009 -0.00004 153 2S 0.00001 0.09325 0.15862 0.00015 -0.00005 154 19 H 1S -0.04525 -0.13382 -0.09993 0.01117 -0.03287 155 2S 0.06046 -0.12926 0.02306 -0.07234 -0.17643 156 20 H 1S 0.04531 -0.13384 -0.09996 -0.01120 0.03291 157 2S -0.06029 -0.12921 0.02277 0.07247 0.17647 158 21 H 1S 0.00005 -0.03574 0.21419 0.00018 0.00002 159 2S 0.00003 -0.19356 -0.14062 -0.00010 0.00010 160 22 O 1S -0.01239 0.00447 -0.00623 0.00402 0.01622 161 2S 0.03735 -0.00487 -0.18348 0.11865 -0.13111 162 2PX 0.06420 0.03359 0.06777 0.03185 -0.09275 163 2PY -0.05313 0.03850 0.05786 0.02385 0.06831 164 2PZ -0.02208 -0.04161 -0.02282 0.01169 0.02142 165 3S 0.28063 -0.04746 0.43787 -0.47432 -0.11591 166 3PX 0.01113 0.09502 0.00148 -0.18772 0.12798 167 3PY 0.01961 -0.01239 -0.15688 0.03083 -0.01883 168 3PZ -0.11914 0.05809 -0.08978 0.06437 0.08297 169 4XX 0.02295 -0.11741 -0.39498 -0.04742 0.02089 170 4YY -0.06193 -0.00234 -0.03049 0.08233 0.00987 171 4ZZ 0.02283 0.12523 0.36613 -0.01340 -0.00334 172 4XY 0.08464 -0.00376 0.07842 -0.07074 -0.08450 173 4XZ 0.15832 -0.00849 -0.30340 -0.16357 -0.12829 174 4YZ 0.12153 -0.04239 -0.14721 -0.05282 -0.12216 175 23 O 1S 0.01238 0.00446 -0.00621 -0.00404 -0.01623 176 2S -0.03732 -0.00491 -0.18332 -0.11886 0.13104 177 2PX -0.06417 0.03360 0.06777 -0.03176 0.09276 178 2PY -0.05309 -0.03847 -0.05792 0.02382 0.06827 179 2PZ 0.02211 -0.04161 -0.02277 -0.01168 -0.02139 180 3S -0.28052 -0.04712 0.43696 0.47493 0.11614 181 3PX -0.01135 0.09505 0.00120 0.18753 -0.12797 182 3PY 0.01964 0.01243 0.15680 0.03102 -0.01873 183 3PZ 0.11906 0.05801 -0.08969 -0.06454 -0.08311 184 4XX -0.02312 -0.11737 -0.39507 0.04667 -0.02082 185 4YY 0.06196 -0.00237 -0.03033 -0.08236 -0.00991 186 4ZZ -0.02270 0.12520 0.36612 0.01409 0.00321 187 4XY 0.08458 0.00371 -0.07829 -0.07090 -0.08447 188 4XZ -0.15850 -0.00840 -0.30369 0.16296 0.12824 189 4YZ 0.12161 0.04234 0.14732 -0.05250 -0.12228 156 157 158 159 160 V V V V V Eigenvalues -- 2.31861 2.37241 2.41460 2.44861 2.45991 1 1 C 1S -0.01388 -0.00046 0.02120 0.02174 0.01319 2 2S -0.19105 -0.19480 0.13252 0.14269 0.00287 3 2PX 0.07003 -0.00133 0.01409 0.00981 -0.00458 4 2PY 0.14397 -0.04808 0.14065 0.00514 0.02415 5 2PZ 0.01719 0.09982 -0.10355 -0.01272 0.03381 6 3S 0.38356 0.42349 -0.31371 -0.75991 -0.57017 7 3PX 0.16651 -0.00423 -0.11291 -0.10221 -0.02945 8 3PY -0.07999 0.10505 0.32856 -0.11508 -0.19361 9 3PZ -0.14905 -0.45758 0.21078 0.39539 0.18522 10 4XX -0.03197 -0.06879 0.25870 0.15994 0.10646 11 4YY 0.23298 -0.08408 -0.17476 0.11149 0.09006 12 4ZZ -0.25348 0.11736 -0.06473 -0.27137 -0.18629 13 4XY 0.19117 -0.00259 0.39755 0.05007 0.07067 14 4XZ -0.35894 0.21535 -0.13237 0.15080 0.12144 15 4YZ -0.01975 -0.24316 0.27181 -0.06903 -0.05066 16 2 C 1S -0.01386 0.00046 -0.02121 0.02174 0.01320 17 2S -0.19067 0.19489 -0.13234 0.14314 0.00273 18 2PX 0.07011 0.00139 -0.01413 0.00982 -0.00462 19 2PY -0.14389 -0.04807 0.14077 -0.00513 -0.02415 20 2PZ 0.01749 -0.09984 0.10348 -0.01292 0.03385 21 3S 0.37822 -0.42340 0.31413 -0.75920 -0.56982 22 3PX 0.16616 0.00423 0.11279 -0.10179 -0.02931 23 3PY 0.07770 0.10488 0.32827 0.11470 0.19326 24 3PZ -0.14653 0.45770 -0.21087 0.39477 0.18463 25 4XX -0.03198 0.06878 -0.25892 0.15996 0.10638 26 4YY 0.23276 0.08413 0.17454 0.11151 0.09004 27 4ZZ -0.25356 -0.11745 0.06520 -0.27145 -0.18611 28 4XY -0.19003 -0.00266 0.39759 -0.04978 -0.07068 29 4XZ -0.35946 -0.21553 0.13239 0.15092 0.12154 30 4YZ 0.02047 -0.24324 0.27184 0.06923 0.05062 31 3 C 1S 0.00686 -0.00115 -0.04135 -0.04635 -0.04078 32 2S 0.03935 -0.08560 -0.23455 -0.11303 -0.13579 33 2PX -0.00227 -0.03659 0.17537 0.06184 0.05383 34 2PY 0.02356 0.01547 -0.00081 0.06395 0.04916 35 2PZ -0.04307 0.06773 -0.20422 -0.03164 -0.03700 36 3S -0.34317 0.97695 1.35302 1.44919 1.20206 37 3PX -0.18376 0.13984 0.40485 0.23126 0.07840 38 3PY -0.20078 0.25299 0.54547 0.40125 0.31061 39 3PZ -0.08029 -0.16985 -0.13644 0.04434 0.04072 40 4XX 0.38359 -0.01969 -0.23005 -0.20347 -0.10557 41 4YY -0.00984 0.27801 -0.03624 0.38139 0.18517 42 4ZZ -0.37486 -0.17811 0.22006 -0.20019 -0.10022 43 4XY -0.31099 0.12069 0.19700 0.27623 0.14372 44 4XZ -0.27664 -0.12376 -0.06737 -0.26014 -0.20450 45 4YZ 0.12011 -0.24559 -0.02876 0.03958 0.02791 46 4 C 1S -0.00987 0.04395 0.06537 0.02768 0.01966 47 2S 0.11108 0.18041 0.40592 0.12463 0.14307 48 2PX -0.00155 0.00910 0.05073 0.04279 0.03774 49 2PY 0.06541 -0.06955 -0.10564 0.02618 0.04182 50 2PZ 0.01186 -0.04650 -0.02775 -0.07778 -0.05024 51 3S 0.08637 -1.42343 -2.42210 -0.74748 -0.59031 52 3PX -0.12409 0.47680 0.45740 0.37624 0.28650 53 3PY -0.04191 -0.52452 -0.55147 0.08893 0.04061 54 3PZ -0.02825 -0.39709 -0.84802 -0.25917 -0.22542 55 4XX 0.18763 0.02669 -0.01780 0.04516 0.05143 56 4YY -0.19286 -0.18644 -0.25473 0.11321 0.04762 57 4ZZ -0.04010 0.19236 0.30060 -0.14141 -0.10818 58 4XY -0.00193 0.41661 -0.17620 -0.07162 -0.07456 59 4XZ -0.02204 0.23389 0.40867 0.33695 0.26510 60 4YZ 0.13201 -0.15121 0.11085 0.03624 0.03359 61 5 C 1S -0.00991 -0.04396 -0.06539 0.02765 0.01961 62 2S 0.11029 -0.18051 -0.40600 0.12470 0.14290 63 2PX -0.00167 -0.00913 -0.05078 0.04288 0.03771 64 2PY -0.06529 -0.06956 -0.10562 -0.02631 -0.04192 65 2PZ 0.01193 0.04645 0.02776 -0.07779 -0.05021 66 3S 0.09086 1.42362 2.42248 -0.74795 -0.58868 67 3PX -0.12494 -0.47714 -0.45774 0.37574 0.28528 68 3PY 0.04155 -0.52463 -0.55166 -0.08881 -0.04092 69 3PZ -0.02796 0.39687 0.84796 -0.25921 -0.22559 70 4XX 0.18729 -0.02655 0.01774 0.04441 0.05023 71 4YY -0.19298 0.18640 0.25466 0.11358 0.04796 72 4ZZ -0.03945 -0.19245 -0.30049 -0.14114 -0.10740 73 4XY 0.00169 0.41658 -0.17614 0.07123 0.07403 74 4XZ -0.02168 -0.23391 -0.40887 0.33658 0.26483 75 4YZ -0.13173 -0.15117 0.11120 -0.03605 -0.03408 76 6 C 1S 0.00694 0.00116 0.04139 -0.04638 -0.04075 77 2S 0.04086 0.08559 0.23446 -0.11431 -0.13577 78 2PX -0.00240 0.03654 -0.17543 0.06178 0.05373 79 2PY -0.02381 0.01549 -0.00076 -0.06366 -0.04915 80 2PZ -0.04316 -0.06768 0.20422 -0.03151 -0.03699 81 3S -0.34854 -0.97718 -1.35369 1.45161 1.20172 82 3PX -0.18418 -0.14001 -0.40509 0.23090 0.07832 83 3PY 0.20416 0.25294 0.54559 -0.40273 -0.31050 84 3PZ -0.07999 0.16984 0.13623 0.04489 0.04159 85 4XX 0.38318 0.02003 0.22982 -0.20328 -0.10540 86 4YY -0.00932 -0.27811 0.03612 0.38133 0.18513 87 4ZZ -0.37512 0.17789 -0.21967 -0.20005 -0.10027 88 4XY 0.31079 0.12101 0.19715 -0.27598 -0.14338 89 4XZ -0.27624 0.12370 0.06783 -0.26014 -0.20446 90 4YZ -0.11962 -0.24566 -0.02847 -0.03970 -0.02791 91 7 H 1S -0.00733 0.15588 -0.08272 0.16570 0.16398 92 2S 0.03405 -0.02837 -0.13020 -0.09801 -0.01902 93 8 H 1S -0.00760 -0.15598 0.08256 0.16581 0.16398 94 2S 0.03332 0.02832 0.13019 -0.09788 -0.01887 95 9 H 1S 0.03989 -0.18843 -0.01139 -0.30321 -0.18020 96 2S -0.08615 0.06086 0.08230 0.13054 0.07489 97 10 H 1S -0.03994 0.10071 0.04601 -0.08683 -0.07812 98 2S 0.09428 -0.14567 0.05674 -0.04111 -0.01093 99 11 H 1S -0.03996 -0.10054 -0.04589 -0.08632 -0.07730 100 2S 0.09407 0.14569 -0.05678 -0.04093 -0.01085 101 12 H 1S 0.03944 0.18857 0.01154 -0.30311 -0.18007 102 2S -0.08680 -0.06087 -0.08239 0.13085 0.07483 103 13 H 1S -0.06018 0.05042 0.15289 0.04290 0.02654 104 2S -0.02004 0.04194 0.03883 0.00954 0.00223 105 14 H 1S -0.05952 -0.05055 -0.15288 0.04293 0.02730 106 2S -0.01981 -0.04191 -0.03883 0.00952 0.00216 107 15 C 1S -0.00061 0.00000 0.00000 0.01082 -0.00768 108 2S 0.01208 0.00004 0.00004 -0.07480 -0.05404 109 2PX 0.00226 0.00000 0.00002 -0.07593 0.00549 110 2PY 0.00001 0.00344 0.03747 0.00003 -0.00001 111 2PZ -0.00925 0.00000 0.00000 0.01255 0.00977 112 3S -0.01707 -0.00012 0.00001 -0.27337 0.26660 113 3PX 0.04729 -0.00004 -0.00002 0.04694 -0.01689 114 3PY -0.00010 -0.00974 0.00779 0.00009 0.00003 115 3PZ 0.09381 0.00010 0.00003 0.08541 -0.16258 116 4XX 0.06681 -0.00002 -0.00006 0.29330 -0.46658 117 4YY -0.00062 0.00000 -0.00001 -0.02649 0.07573 118 4ZZ -0.05733 0.00002 0.00006 -0.24188 0.40585 119 4XY 0.00001 0.08089 0.05164 0.00016 0.00018 120 4XZ 0.08208 0.00004 -0.00005 0.31841 -0.50225 121 4YZ 0.00022 0.23672 0.05646 0.00017 0.00026 122 16 C 1S 0.00092 -0.00843 0.00474 0.00020 0.01216 123 2S 0.03914 -0.36738 -0.19121 -0.20391 0.12971 124 2PX 0.01670 0.01831 0.02789 -0.02976 -0.03587 125 2PY -0.00419 0.02377 0.00942 -0.04380 0.06344 126 2PZ -0.00475 -0.08001 -0.06929 -0.02484 0.00171 127 3S -0.05908 1.19216 0.22141 0.17464 -0.29074 128 3PX -0.05307 -0.19463 -0.02663 0.07219 0.08970 129 3PY 0.00576 0.59568 0.14942 0.02037 -0.03917 130 3PZ -0.04689 0.35983 0.08292 0.10469 -0.26580 131 4XX 0.03420 0.12220 0.08448 -0.14915 0.21467 132 4YY 0.02151 0.01840 -0.00077 0.06696 -0.04088 133 4ZZ -0.07707 -0.06565 -0.03477 0.15138 -0.17631 134 4XY 0.03670 0.06431 0.01425 -0.02641 0.02717 135 4XZ 0.00087 -0.09719 -0.02494 -0.08336 0.13329 136 4YZ 0.02116 -0.01506 -0.01857 -0.00588 0.03189 137 17 C 1S 0.00090 0.00842 -0.00474 0.00026 0.01219 138 2S 0.03929 0.36732 0.19121 -0.20264 0.12967 139 2PX 0.01664 -0.01828 -0.02789 -0.02988 -0.03580 140 2PY 0.00417 0.02382 0.00946 0.04391 -0.06320 141 2PZ -0.00460 0.08000 0.06930 -0.02457 0.00170 142 3S -0.05870 -1.19220 -0.22148 0.17002 -0.29254 143 3PX -0.05233 0.19456 0.02657 0.07251 0.09032 144 3PY -0.00537 0.59551 0.14926 -0.01855 0.04057 145 3PZ -0.04702 -0.35982 -0.08292 0.10285 -0.26605 146 4XX 0.03399 -0.12214 -0.08443 -0.14925 0.21457 147 4YY 0.02156 -0.01834 0.00080 0.06686 -0.04120 148 4ZZ -0.07694 0.06554 0.03468 0.15136 -0.17589 149 4XY -0.03650 0.06426 0.01421 0.02647 -0.02769 150 4XZ 0.00138 0.09719 0.02493 -0.08339 0.13337 151 4YZ -0.02112 -0.01507 -0.01860 0.00576 -0.03247 152 18 H 1S 0.02410 -0.00001 -0.00005 0.21014 -0.32001 153 2S -0.04656 -0.00003 0.00000 -0.07595 0.17240 154 19 H 1S 0.00814 0.04333 0.02866 -0.08288 0.05817 155 2S -0.01551 0.13927 0.05027 0.05023 -0.09734 156 20 H 1S 0.00806 -0.04327 -0.02861 -0.08300 0.05786 157 2S -0.01586 -0.13926 -0.05024 0.04970 -0.09765 158 21 H 1S -0.02867 0.00001 0.00004 -0.16006 0.26496 159 2S 0.06644 0.00003 -0.00002 0.15909 -0.19530 160 22 O 1S -0.00188 -0.00997 -0.00039 -0.00028 -0.00141 161 2S 0.00657 0.05962 0.09278 -0.04565 -0.07389 162 2PX 0.00140 0.06186 0.03363 0.03637 -0.04353 163 2PY 0.00525 -0.02895 -0.01158 0.01814 -0.00047 164 2PZ 0.00466 -0.01781 -0.01645 0.01273 -0.04429 165 3S 0.01009 0.20618 -0.11766 0.07826 0.24154 166 3PX 0.01056 -0.02371 -0.06052 -0.19527 0.30227 167 3PY -0.00904 -0.02838 0.04092 -0.07124 -0.04092 168 3PZ -0.01465 -0.07313 0.01737 -0.08141 0.13217 169 4XX 0.08094 0.01602 -0.01833 -0.08833 0.09039 170 4YY -0.00838 -0.03693 -0.02053 -0.00553 0.05421 171 4ZZ -0.08898 -0.00546 0.04701 0.09323 -0.14446 172 4XY -0.02158 0.07593 0.02410 0.19257 -0.25673 173 4XZ 0.04389 0.15714 0.10821 -0.00652 -0.00240 174 4YZ 0.06619 0.12430 0.02257 0.22313 -0.34945 175 23 O 1S -0.00185 0.00997 0.00039 -0.00027 -0.00141 176 2S 0.00620 -0.05965 -0.09275 -0.04570 -0.07376 177 2PX 0.00117 -0.06188 -0.03364 0.03629 -0.04358 178 2PY -0.00537 -0.02893 -0.01156 -0.01817 0.00056 179 2PZ 0.00471 0.01783 0.01647 0.01277 -0.04431 180 3S 0.01015 -0.20606 0.11761 0.07744 0.24113 181 3PX 0.01098 0.02374 0.06057 -0.19558 0.30227 182 3PY 0.00907 -0.02839 0.04085 0.07122 0.04062 183 3PZ -0.01452 0.07310 -0.01739 -0.08132 0.13239 184 4XX 0.08106 -0.01592 0.01839 -0.08857 0.09027 185 4YY -0.00841 0.03695 0.02052 -0.00534 0.05423 186 4ZZ -0.08902 0.00533 -0.04705 0.09334 -0.14433 187 4XY 0.02169 0.07594 0.02416 -0.19245 0.25675 188 4XZ 0.04372 -0.15710 -0.10820 -0.00700 -0.00259 189 4YZ -0.06595 0.12429 0.02266 -0.22302 0.34992 161 162 163 164 165 V V V V V Eigenvalues -- 2.46405 2.48232 2.51090 2.55038 2.59079 1 1 C 1S 0.00590 0.01125 0.03360 -0.00079 0.00613 2 2S 0.26031 0.07232 0.50564 0.00694 -0.26930 3 2PX 0.02308 -0.02240 0.01192 0.00401 0.01090 4 2PY 0.00801 0.03005 0.09936 -0.01649 -0.04631 5 2PZ -0.08631 -0.00343 -0.19660 0.02249 0.13518 6 3S -0.18390 -0.25002 0.15483 -0.34828 -0.00071 7 3PX 0.04585 0.14529 0.34428 -0.04152 -0.09654 8 3PY -0.07707 -0.15919 0.42993 -0.09084 -0.02894 9 3PZ 0.23393 0.03383 -0.35054 0.25925 0.00339 10 4XX 0.09185 0.09075 0.25627 -0.02149 0.06745 11 4YY 0.00067 -0.03994 -0.15242 0.02368 0.00970 12 4ZZ -0.15075 -0.04482 -0.15496 -0.01751 0.00476 13 4XY -0.06431 0.00809 -0.02010 0.01091 -0.00507 14 4XZ -0.02383 0.05537 0.14289 -0.05766 0.03968 15 4YZ -0.08435 0.01289 -0.04084 -0.05364 0.09442 16 2 C 1S -0.00594 -0.01126 -0.03356 0.00077 0.00613 17 2S -0.26039 -0.07234 -0.50534 -0.00700 -0.26904 18 2PX -0.02309 0.02238 -0.01186 -0.00400 0.01089 19 2PY 0.00804 0.03004 0.09940 -0.01659 0.04631 20 2PZ 0.08625 0.00344 0.19659 -0.02260 0.13509 21 3S 0.18519 0.25005 -0.15589 0.34863 -0.00055 22 3PX -0.04578 -0.14526 -0.34470 0.04157 -0.09635 23 3PY -0.07742 -0.15919 0.42983 -0.09081 0.02892 24 3PZ -0.23442 -0.03387 0.35131 -0.25947 0.00329 25 4XX -0.09215 -0.09078 -0.25603 0.02135 0.06746 26 4YY -0.00088 0.03996 0.15253 -0.02363 0.00975 27 4ZZ 0.15122 0.04482 0.15459 0.01761 0.00466 28 4XY -0.06412 0.00807 -0.02025 0.01091 0.00520 29 4XZ 0.02364 -0.05535 -0.14261 0.05769 0.03978 30 4YZ -0.08451 0.01286 -0.04084 -0.05349 -0.09443 31 3 C 1S -0.02514 0.01468 -0.05081 0.00065 -0.01786 32 2S -0.37441 0.05337 -1.35988 0.30886 -0.07722 33 2PX 0.05362 0.00864 0.04886 0.04027 0.01667 34 2PY -0.08974 -0.03649 -0.26527 0.08170 0.01848 35 2PZ 0.00640 -0.03263 -0.05696 -0.01849 0.04303 36 3S 0.92412 -0.29095 3.36147 -0.33417 0.42529 37 3PX 0.05894 0.22954 0.14478 0.10541 0.00022 38 3PY 0.57304 0.21053 1.97298 -0.28014 0.26031 39 3PZ -0.38449 -0.01426 0.07909 -0.27476 -0.01272 40 4XX -0.05115 -0.00696 0.02778 -0.05664 -0.01806 41 4YY 0.01515 0.01967 0.02902 0.02554 -0.16649 42 4ZZ 0.06310 -0.00068 0.22461 -0.06606 0.19179 43 4XY 0.15006 0.02464 -0.04512 0.11439 -0.04492 44 4XZ -0.03739 -0.03446 -0.07112 -0.01845 -0.11939 45 4YZ 0.02557 -0.00001 -0.02005 -0.01543 0.05943 46 4 C 1S 0.03939 0.01902 0.05940 0.02278 0.01114 47 2S 0.22521 0.12004 0.62888 0.30944 0.06221 48 2PX 0.03927 -0.02029 0.08240 -0.08462 0.02797 49 2PY -0.04877 -0.02430 0.01862 -0.03708 0.04636 50 2PZ -0.01617 -0.00560 -0.04563 -0.00682 -0.02314 51 3S -1.61634 -0.64612 -3.58844 -0.85166 -0.27380 52 3PX 0.67842 0.25479 0.36184 0.79624 0.14042 53 3PY -0.41759 -0.32970 -0.95357 -0.26356 -0.01663 54 3PZ -0.00536 -0.00438 -0.90906 0.27140 -0.08383 55 4XX 0.49436 0.11689 -0.24197 0.31492 -0.01620 56 4YY -0.14912 -0.08589 -0.00035 -0.11118 -0.01307 57 4ZZ -0.33142 -0.01922 0.14385 -0.26092 0.04186 58 4XY -0.18549 0.02836 0.21191 -0.05978 -0.06272 59 4XZ 0.11191 0.01619 -0.02086 0.13485 0.05711 60 4YZ -0.37736 -0.05244 -0.18159 -0.13082 0.01929 61 5 C 1S -0.03945 -0.01902 -0.05935 -0.02280 0.01118 62 2S -0.22547 -0.12008 -0.62859 -0.30952 0.06260 63 2PX -0.03941 0.02030 -0.08230 0.08457 0.02800 64 2PY -0.04871 -0.02430 0.01852 -0.03704 -0.04629 65 2PZ 0.01631 0.00561 0.04549 0.00689 -0.02317 66 3S 1.61813 0.64626 3.58691 0.85223 -0.27598 67 3PX -0.67914 -0.25491 -0.36137 -0.79638 0.14070 68 3PY -0.41724 -0.32966 -0.95401 -0.26327 0.01733 69 3PZ 0.00566 0.00418 0.90818 -0.27157 -0.08413 70 4XX -0.49437 -0.11685 0.24214 -0.31485 -0.01619 71 4YY 0.14917 0.08590 0.00056 0.11128 -0.01325 72 4ZZ 0.33134 0.01916 -0.14423 0.26074 0.04198 73 4XY -0.18548 0.02840 0.21212 -0.05975 0.06266 74 4XZ -0.11292 -0.01626 0.02161 -0.13518 0.05713 75 4YZ -0.37733 -0.05244 -0.18152 -0.13088 -0.01917 76 6 C 1S 0.02524 -0.01468 0.05074 -0.00062 -0.01788 77 2S 0.37492 -0.05326 1.35971 -0.30871 -0.07776 78 2PX -0.05373 -0.00866 -0.04870 -0.04028 0.01669 79 2PY -0.08964 -0.03650 -0.26539 0.08177 -0.01836 80 2PZ -0.00634 0.03263 0.05693 0.01839 0.04299 81 3S -0.92745 0.29076 -3.35911 0.33312 0.42665 82 3PX -0.05935 -0.22956 -0.14447 -0.10549 0.00036 83 3PY 0.57368 0.21049 1.97216 -0.28010 -0.26118 84 3PZ 0.38475 0.01431 -0.07910 0.27490 -0.01276 85 4XX 0.05131 0.00699 -0.02807 0.05666 -0.01804 86 4YY -0.01563 -0.01974 -0.02848 -0.02544 -0.16643 87 4ZZ -0.06279 0.00068 -0.22487 0.06592 0.19182 88 4XY 0.15040 0.02465 -0.04554 0.11439 0.04498 89 4XZ 0.03804 0.03449 0.07061 0.01871 -0.11950 90 4YZ 0.02562 -0.00004 -0.02002 -0.01536 -0.05949 91 7 H 1S 0.04733 0.08424 0.14961 0.00694 -0.03570 92 2S -0.05821 0.05792 0.00371 -0.04982 -0.00686 93 8 H 1S -0.04772 -0.08424 -0.14943 -0.00692 -0.03566 94 2S 0.05828 -0.05791 -0.00397 0.04985 -0.00683 95 9 H 1S -0.03232 0.07612 0.07984 -0.04839 0.08550 96 2S 0.14733 0.08457 0.41588 -0.09954 0.05666 97 10 H 1S -0.33630 -0.05015 0.39280 -0.27366 -0.02150 98 2S 0.01503 -0.07690 0.07877 -0.18951 -0.00033 99 11 H 1S 0.33640 0.05014 -0.39301 0.27366 -0.02140 100 2S -0.01504 0.07694 -0.07878 0.18950 -0.00028 101 12 H 1S 0.03284 -0.07606 -0.08026 0.04843 0.08552 102 2S -0.14746 -0.08454 -0.41558 0.09965 0.05685 103 13 H 1S -0.45616 -0.09713 -0.08271 -0.31386 0.00657 104 2S 0.06294 0.04380 0.06268 -0.05512 -0.01003 105 14 H 1S 0.45614 0.09710 0.08287 0.31384 0.00649 106 2S -0.06303 -0.04386 -0.06274 0.05502 -0.01007 107 15 C 1S 0.00001 0.00000 0.00002 0.00001 0.06992 108 2S 0.00005 -0.00002 -0.00015 -0.00008 -0.52152 109 2PX -0.00002 0.00000 -0.00017 -0.00007 -0.55440 110 2PY -0.03670 -0.03964 -0.07818 -0.03365 0.00005 111 2PZ 0.00001 0.00001 0.00006 0.00003 0.23170 112 3S -0.00032 0.00008 -0.00053 -0.00017 -2.02841 113 3PX -0.00002 0.00001 -0.00017 -0.00012 -0.79006 114 3PY -0.01454 -0.01451 -0.18213 -0.15534 0.00009 115 3PZ 0.00015 -0.00002 0.00005 -0.00003 0.12627 116 4XX 0.00039 -0.00010 -0.00007 -0.00011 -0.23353 117 4YY -0.00008 0.00002 0.00000 0.00003 0.04859 118 4ZZ -0.00032 0.00009 0.00012 0.00009 0.36124 119 4XY 0.08030 -0.03108 -0.23888 -0.26930 0.00012 120 4XZ 0.00045 -0.00010 0.00013 0.00004 0.43914 121 4YZ 0.14738 -0.03232 -0.17279 -0.22905 0.00003 122 16 C 1S 0.00209 0.01725 0.04822 0.00495 0.03522 123 2S 0.31536 -0.27788 0.86461 -0.23745 0.02481 124 2PX -0.08214 0.05410 -0.10802 -0.02432 0.21288 125 2PY 0.04982 -0.15666 -0.11612 -0.15367 0.14404 126 2PZ 0.07613 -0.03821 0.18670 0.02767 -0.07891 127 3S -0.49772 -0.67273 -3.60544 -0.15485 -0.72457 128 3PX -0.00159 0.79706 0.36934 0.77069 0.38378 129 3PY 0.06800 -0.67741 -1.45933 -0.33666 -0.20824 130 3PZ -0.48449 -0.09155 -1.56841 -0.42287 -0.54769 131 4XX -0.04165 -0.38378 -0.05030 0.24748 -0.08912 132 4YY 0.08103 -0.23532 -0.13761 -0.23373 0.08977 133 4ZZ -0.10121 0.66159 0.03998 0.00362 0.04282 134 4XY -0.24095 0.17467 -0.00360 0.43039 0.04997 135 4XZ -0.05391 -0.05133 -0.13011 0.07102 0.38290 136 4YZ -0.27275 -0.03686 0.05441 0.38536 -0.02216 137 17 C 1S -0.00213 -0.01725 -0.04821 -0.00495 0.03524 138 2S -0.31575 0.27785 -0.86512 0.23734 0.02510 139 2PX 0.08218 -0.05411 0.10797 0.02430 0.21281 140 2PY 0.04994 -0.15666 -0.11606 -0.15367 -0.14398 141 2PZ -0.07612 0.03820 -0.18676 -0.02765 -0.07881 142 3S 0.49854 0.67266 3.60568 0.15494 -0.72588 143 3PX 0.00160 -0.79706 -0.36913 -0.77048 0.38409 144 3PY 0.06798 -0.67743 -1.45935 -0.33651 0.20888 145 3PZ 0.48492 0.09147 1.56846 0.42267 -0.54842 146 4XX 0.04133 0.38393 0.05027 -0.24738 -0.08913 147 4YY -0.08091 0.23533 0.13779 0.23376 0.08969 148 4ZZ 0.10145 -0.66174 -0.03990 -0.00372 0.04284 149 4XY -0.24094 0.17466 -0.00362 0.43038 -0.05006 150 4XZ 0.05371 0.05142 0.13023 -0.07090 0.38282 151 4YZ -0.27271 -0.03687 0.05445 0.38538 0.02209 152 18 H 1S 0.00027 -0.00008 0.00001 -0.00002 0.09870 153 2S -0.00014 0.00003 0.00005 0.00004 0.16898 154 19 H 1S 0.06751 -0.22007 -0.12526 -0.21412 0.04136 155 2S -0.04540 -0.13781 -0.45815 -0.20333 -0.21071 156 20 H 1S -0.06763 0.22016 0.12525 0.21415 0.04126 157 2S 0.04548 0.13774 0.45810 0.20313 -0.21099 158 21 H 1S -0.00023 0.00006 -0.00003 0.00000 -0.05130 159 2S 0.00017 -0.00004 0.00005 -0.00003 0.09243 160 22 O 1S 0.00432 0.00645 0.00305 -0.00867 -0.05992 161 2S -0.05243 0.12593 0.01302 0.09581 -0.88791 162 2PX -0.00544 -0.01811 -0.02183 0.00400 0.02164 163 2PY 0.04876 -0.04543 0.02108 -0.04004 0.08840 164 2PZ 0.00586 -0.07364 0.00267 -0.02448 -0.01891 165 3S -0.14273 -0.46260 -0.69155 -0.28275 2.91877 166 3PX -0.07763 0.06045 -0.31786 -0.14786 0.12650 167 3PY -0.11252 0.20587 -0.01333 0.04827 -1.22954 168 3PZ -0.02307 0.34440 0.10277 0.12669 -0.15636 169 4XX 0.08713 0.43094 -0.12622 -0.24980 -0.20936 170 4YY 0.04324 -0.03486 0.15350 0.01681 0.38885 171 4ZZ -0.11158 -0.33012 0.01600 0.20977 -0.45720 172 4XY -0.01598 0.01555 -0.06766 0.04718 0.07646 173 4XZ -0.03078 0.14814 -0.32956 -0.17590 -0.29689 174 4YZ 0.16198 -0.30297 -0.06317 -0.16874 0.11712 175 23 O 1S -0.00432 -0.00645 -0.00308 0.00865 -0.05993 176 2S 0.05253 -0.12596 -0.01339 -0.09599 -0.88793 177 2PX 0.00552 0.01809 0.02185 -0.00400 0.02162 178 2PY 0.04877 -0.04543 0.02105 -0.04006 -0.08840 179 2PZ -0.00578 0.07364 -0.00268 0.02448 -0.01891 180 3S 0.14247 0.46267 0.69267 0.28340 2.91856 181 3PX 0.07707 -0.06033 0.31772 0.14791 0.12640 182 3PY -0.11251 0.20587 -0.01281 0.04858 1.22955 183 3PZ 0.02284 -0.34439 -0.10280 -0.12668 -0.15637 184 4XX -0.08725 -0.43088 0.12606 0.24970 -0.20944 185 4YY -0.04329 0.03487 -0.15327 -0.01664 0.38890 186 4ZZ 0.11172 0.33004 -0.01617 -0.20993 -0.45718 187 4XY -0.01642 0.01567 -0.06781 0.04722 -0.07645 188 4XZ 0.03081 -0.14813 0.32946 0.17585 -0.29707 189 4YZ 0.16137 -0.30283 -0.06322 -0.16871 -0.11710 166 167 168 169 170 V V V V V Eigenvalues -- 2.63365 2.64876 2.67413 2.69190 2.70152 1 1 C 1S 0.03415 0.09824 0.01675 -0.02486 -0.03175 2 2S 0.01182 0.30062 0.03272 0.09104 0.02892 3 2PX -0.05891 -0.02231 -0.02889 0.07519 0.00744 4 2PY -0.28020 0.22329 -0.07160 0.04768 -0.25999 5 2PZ 0.31079 0.14278 0.04403 -0.24036 0.02432 6 3S -0.97788 -5.02812 -0.68631 1.02112 0.61708 7 3PX -0.11732 -0.58162 -0.31126 0.10593 -0.14359 8 3PY -0.03660 1.51051 -0.19717 0.40703 -0.46428 9 3PZ 0.54198 1.79931 0.53087 -0.47009 0.13139 10 4XX 0.27202 0.60339 0.01130 -0.11515 -0.16651 11 4YY -0.12354 -0.52899 0.12813 -0.21176 0.48021 12 4ZZ -0.17622 -0.09103 -0.07230 0.44485 -0.32390 13 4XY -0.06292 0.11799 -0.26701 0.07499 0.30681 14 4XZ -0.01324 0.27539 0.31271 -0.26547 -0.09515 15 4YZ 0.38460 -0.21220 0.24049 -0.17002 -0.00803 16 2 C 1S 0.03414 -0.09825 -0.01676 -0.02483 0.03175 17 2S 0.01168 -0.30066 -0.03271 0.09102 -0.02888 18 2PX -0.05897 0.02226 0.02895 0.07514 -0.00739 19 2PY 0.28023 0.22320 -0.07142 -0.04754 -0.26004 20 2PZ 0.31080 -0.14285 -0.04412 -0.24027 -0.02438 21 3S -0.97660 5.02860 0.68721 1.02014 -0.61727 22 3PX -0.11736 0.58141 0.31137 0.10545 0.14363 23 3PY 0.03712 1.51080 -0.19766 -0.40660 -0.46419 24 3PZ 0.54164 -1.79950 -0.53133 -0.46934 -0.13135 25 4XX 0.27179 -0.60355 -0.01118 -0.11509 0.16638 26 4YY -0.12329 0.52909 -0.12873 -0.21163 -0.48005 27 4ZZ -0.17616 0.09109 0.07305 0.44481 0.32384 28 4XY 0.06343 0.11774 -0.26702 -0.07450 0.30695 29 4XZ -0.01286 -0.27535 -0.31322 -0.26492 0.09523 30 4YZ -0.38488 -0.21209 0.24036 0.16944 -0.00804 31 3 C 1S -0.05412 0.05195 0.02386 0.00076 0.03847 32 2S 0.04578 0.62926 0.08560 -0.04815 0.13460 33 2PX -0.00932 0.04058 0.03471 0.13806 -0.04854 34 2PY 0.15269 0.03797 -0.05985 -0.07911 -0.04819 35 2PZ 0.18915 -0.17895 -0.15355 -0.29808 0.10045 36 3S 1.38284 -3.38550 -1.14364 -0.30633 -0.97223 37 3PX 0.05257 -0.08665 -0.27397 0.47263 -0.25848 38 3PY 0.60135 -1.77744 -0.46352 -0.09640 -0.30643 39 3PZ 0.30091 -0.49053 -0.16108 -0.94175 0.14646 40 4XX -0.18391 0.23227 0.17995 0.30611 -0.17222 41 4YY -0.40607 -0.20136 -0.07000 -0.24816 0.04786 42 4ZZ 0.51752 -0.11925 -0.19342 -0.12371 0.13596 43 4XY -0.06486 -0.01226 -0.20346 0.24708 -0.02785 44 4XZ -0.49730 0.14843 -0.13623 -0.23632 0.36060 45 4YZ 0.21663 -0.23655 -0.02163 -0.64358 0.00362 46 4 C 1S 0.02388 -0.03328 0.04121 0.03992 -0.00897 47 2S -0.03230 -0.11068 -0.09446 -0.08820 0.10471 48 2PX 0.09877 -0.07556 -0.02209 0.13929 -0.11317 49 2PY 0.10506 0.03635 -0.20031 0.05936 -0.08083 50 2PZ -0.10328 0.06907 0.00097 -0.13513 0.07852 51 3S -0.42188 1.90233 -0.33838 -0.74367 0.19314 52 3PX 0.21728 -0.22275 -0.09198 0.26654 -0.00278 53 3PY -0.01053 0.55315 -0.58773 0.23457 -0.51679 54 3PZ -0.14157 0.36566 0.32554 -0.26571 0.41907 55 4XX -0.03602 0.00306 0.40767 -0.05032 0.02422 56 4YY -0.03353 0.12039 -0.64042 0.13800 -0.21816 57 4ZZ 0.14012 -0.16694 0.38167 -0.00679 0.12911 58 4XY -0.17681 -0.07103 -0.09563 -0.16359 0.20606 59 4XZ 0.16104 0.00145 -0.01942 0.31305 -0.22969 60 4YZ 0.12546 0.05703 0.16674 0.19230 -0.27286 61 5 C 1S 0.02391 0.03327 -0.04111 0.04001 0.00897 62 2S -0.03256 0.11064 0.09422 -0.08826 -0.10476 63 2PX 0.09888 0.07552 0.02242 0.13932 0.11318 64 2PY -0.10490 0.03642 -0.20049 -0.05898 -0.08080 65 2PZ -0.10332 -0.06900 -0.00138 -0.13512 -0.07850 66 3S -0.42222 -1.90188 0.33670 -0.74487 -0.19299 67 3PX 0.21694 0.22268 0.09261 0.26656 0.00279 68 3PY 0.01088 0.55325 -0.58807 -0.23333 -0.51662 69 3PZ -0.14164 -0.36526 -0.32633 -0.26533 -0.41922 70 4XX -0.03600 -0.00311 -0.40781 -0.04986 -0.02427 71 4YY -0.03393 -0.12044 0.64059 0.13697 0.21829 72 4ZZ 0.14069 0.16699 -0.38145 -0.00597 -0.12916 73 4XY 0.17698 -0.07114 -0.09511 0.16373 0.20605 74 4XZ 0.16103 -0.00162 0.02010 0.31311 0.22973 75 4YZ -0.12564 0.05693 0.16662 -0.19256 -0.27270 76 6 C 1S -0.05413 -0.05192 -0.02392 0.00080 -0.03846 77 2S 0.04549 -0.62916 -0.08562 -0.04808 -0.13461 78 2PX -0.00929 -0.04060 -0.03448 0.13815 0.04854 79 2PY -0.15263 0.03798 -0.05987 0.07926 -0.04816 80 2PZ 0.18906 0.17889 0.15318 -0.29835 -0.10047 81 3S 1.38339 3.38457 1.14435 -0.30790 0.97220 82 3PX 0.05247 0.08681 0.27497 0.47231 0.25859 83 3PY -0.60171 -1.77701 -0.46383 0.09715 -0.30649 84 3PZ 0.30098 0.49038 0.15980 -0.94203 -0.14620 85 4XX -0.18369 -0.23217 -0.17960 0.30657 0.17234 86 4YY -0.40604 0.20144 0.06904 -0.24840 -0.04775 87 4ZZ 0.51728 0.11907 0.19381 -0.12405 -0.13615 88 4XY 0.06519 -0.01229 -0.20392 -0.24669 -0.02783 89 4XZ -0.49768 -0.14822 0.13531 -0.23669 -0.36050 90 4YZ -0.21685 -0.23652 -0.02070 0.64359 0.00350 91 7 H 1S -0.10211 0.23671 -0.04238 -0.12049 0.05020 92 2S -0.06387 -0.54339 -0.05478 0.11281 -0.04487 93 8 H 1S -0.10224 -0.23669 0.04208 -0.12057 -0.05015 94 2S -0.06370 0.54347 0.05499 0.11274 0.04483 95 9 H 1S 0.21212 0.07819 0.05478 0.12653 -0.00989 96 2S 0.01094 -0.32959 -0.18042 -0.07041 -0.05807 97 10 H 1S -0.04859 -0.11852 -0.13754 -0.01468 0.01263 98 2S -0.02629 -0.00980 0.01622 0.00719 -0.16677 99 11 H 1S -0.04856 0.11855 0.13748 -0.01485 -0.01264 100 2S -0.02614 0.00980 -0.01621 0.00725 0.16676 101 12 H 1S 0.21216 -0.07820 -0.05433 0.12662 0.00985 102 2S 0.01093 0.32947 0.18027 -0.07067 0.05815 103 13 H 1S -0.06025 0.00903 0.10625 -0.05594 -0.09900 104 2S 0.05516 0.06571 -0.07642 -0.01114 0.02803 105 14 H 1S -0.05996 -0.00908 -0.10642 -0.05571 0.09901 106 2S 0.05514 -0.06567 0.07645 -0.01122 -0.02806 107 15 C 1S -0.01814 0.00000 0.00000 0.00096 0.00000 108 2S 0.09368 -0.00001 0.00001 0.00622 0.00000 109 2PX 0.13578 0.00002 0.00001 -0.00715 -0.00001 110 2PY -0.00003 0.20430 -0.03171 0.00009 0.25232 111 2PZ -0.06342 -0.00002 0.00000 0.00812 0.00000 112 3S 0.55694 0.00012 0.00005 0.01212 -0.00008 113 3PX 0.27125 0.00011 -0.00001 -0.04993 -0.00003 114 3PY -0.00007 0.27724 0.03398 0.00002 0.31152 115 3PZ -0.05902 0.00002 -0.00003 -0.00056 -0.00004 116 4XX 0.13489 0.00005 0.00001 -0.04563 0.00000 117 4YY -0.07100 -0.00005 -0.00003 0.02732 -0.00002 118 4ZZ -0.08717 0.00001 0.00000 -0.00997 0.00002 119 4XY -0.00007 0.24086 -0.02572 0.00008 0.30094 120 4XZ -0.13233 -0.00005 0.00000 0.02867 0.00000 121 4YZ -0.00001 -0.18599 -0.04125 0.00002 -0.17868 122 16 C 1S -0.00056 -0.02799 -0.03239 -0.00363 -0.03666 123 2S -0.09775 -0.06959 0.02607 0.00386 -0.13777 124 2PX -0.07304 0.06518 -0.05222 -0.04967 0.04107 125 2PY -0.01544 0.16745 0.13825 -0.02828 0.24576 126 2PZ -0.02382 -0.00987 0.04918 0.04006 -0.03654 127 3S 0.17646 0.88741 1.13269 0.11403 1.35755 128 3PX -0.05841 0.31575 -0.02492 -0.06615 0.21494 129 3PY 0.01158 0.39819 0.47809 -0.00608 0.74097 130 3PZ 0.14021 -0.01781 0.06087 0.04133 0.13419 131 4XX 0.00121 -0.15791 -0.14295 0.01828 -0.28342 132 4YY 0.00502 0.30314 0.26164 -0.00749 0.47779 133 4ZZ 0.04355 -0.14335 -0.14215 0.01156 -0.14488 134 4XY -0.04977 -0.00768 0.01440 0.04382 0.04213 135 4XZ -0.12470 0.13194 -0.07362 -0.05753 0.03476 136 4YZ 0.03508 0.07086 0.13432 -0.03442 0.16967 137 17 C 1S -0.00058 0.02799 0.03238 -0.00370 0.03666 138 2S -0.09763 0.06962 -0.02614 0.00387 0.13771 139 2PX -0.07306 -0.06515 0.05215 -0.04982 -0.04108 140 2PY 0.01528 0.16743 0.13826 0.02804 0.24577 141 2PZ -0.02383 0.00984 -0.04916 0.04018 0.03656 142 3S 0.17700 -0.88741 -1.13246 0.11669 -1.35740 143 3PX -0.05879 -0.31575 0.02486 -0.06637 -0.21482 144 3PY -0.01193 0.39822 0.47814 0.00492 0.74104 145 3PZ 0.14042 0.01785 -0.06079 0.04165 -0.13424 146 4XX 0.00100 0.15791 0.14298 0.01804 0.28345 147 4YY 0.00530 -0.30318 -0.26165 -0.00701 -0.47777 148 4ZZ 0.04346 0.14333 0.14220 0.01129 0.14485 149 4XY 0.04992 -0.00768 0.01434 -0.04387 0.04207 150 4XZ -0.12477 -0.13193 0.07351 -0.05775 -0.03475 151 4YZ -0.03507 0.07084 0.13434 0.03414 0.16968 152 18 H 1S -0.02427 -0.00003 0.00000 0.00770 0.00001 153 2S -0.03189 0.00000 -0.00001 -0.01813 0.00002 154 19 H 1S -0.07155 -0.06434 -0.11103 0.00699 -0.13250 155 2S 0.09420 -0.03089 0.02662 -0.02260 0.14491 156 20 H 1S -0.07155 0.06433 0.11099 0.00678 0.13247 157 2S 0.09432 0.03093 -0.02663 -0.02245 -0.14497 158 21 H 1S -0.00398 0.00001 -0.00001 0.00062 0.00000 159 2S 0.00094 0.00003 -0.00002 -0.03056 -0.00001 160 22 O 1S 0.01344 0.02872 0.00078 0.00860 0.01841 161 2S 0.22253 0.12048 -0.13256 0.02297 0.17847 162 2PX -0.00283 -0.04674 -0.03853 -0.01587 -0.03130 163 2PY -0.02113 0.02673 0.01905 -0.00303 0.01289 164 2PZ -0.00245 -0.00461 0.01575 0.00280 0.01091 165 3S -0.73502 -0.60911 0.29403 -0.16367 -0.55965 166 3PX -0.03784 0.14278 0.14030 -0.05268 0.18037 167 3PY 0.31316 0.21039 -0.11298 0.03610 0.24486 168 3PZ 0.03290 0.08078 -0.06891 0.06916 0.02540 169 4XX 0.07716 0.03778 0.00160 -0.03446 0.04858 170 4YY -0.15850 -0.09910 0.00948 0.07958 -0.15055 171 4ZZ 0.14246 0.17438 -0.00746 -0.00099 0.11917 172 4XY -0.00325 -0.10303 -0.03270 0.04738 -0.12655 173 4XZ 0.02789 0.10523 -0.07220 0.08335 0.09627 174 4YZ -0.02031 -0.05605 -0.00451 -0.02038 -0.04140 175 23 O 1S 0.01344 -0.02872 -0.00076 0.00858 -0.01841 176 2S 0.22245 -0.12039 0.13260 0.02261 -0.17850 177 2PX -0.00285 0.04675 0.03849 -0.01593 0.03131 178 2PY 0.02111 0.02673 0.01907 0.00298 0.01288 179 2PZ -0.00241 0.00462 -0.01576 0.00283 -0.01092 180 3S -0.73483 0.60888 -0.29434 -0.16265 0.55975 181 3PX -0.03770 -0.14279 -0.14035 -0.05240 -0.18040 182 3PY -0.31313 0.21029 -0.11309 -0.03568 0.24493 183 3PZ 0.03281 -0.08084 0.06905 0.06898 -0.02535 184 4XX 0.07725 -0.03773 -0.00156 -0.03448 -0.04861 185 4YY -0.15852 0.09901 -0.00945 0.07965 0.15060 186 4ZZ 0.14239 -0.17437 0.00749 -0.00107 -0.11919 187 4XY 0.00331 -0.10302 -0.03278 -0.04732 -0.12656 188 4XZ 0.02794 -0.10528 0.07228 0.08313 -0.09624 189 4YZ 0.02028 -0.05606 -0.00447 0.02037 -0.04140 171 172 173 174 175 V V V V V Eigenvalues -- 2.75478 2.76756 2.80347 2.88870 2.89680 1 1 C 1S -0.04009 -0.00684 0.00406 -0.00283 -0.00578 2 2S -0.23152 -0.07711 0.23596 0.02894 0.00807 3 2PX 0.01060 0.01545 -0.00218 0.01022 -0.00758 4 2PY 0.10293 0.04749 -0.00635 0.06863 0.00437 5 2PZ -0.13169 -0.04103 -0.08862 -0.06102 -0.01919 6 3S 2.98518 0.29240 0.55035 0.35897 0.15261 7 3PX 0.51824 0.01638 0.20624 0.09577 0.01411 8 3PY -0.56384 0.02840 0.05703 0.11461 0.07259 9 3PZ -1.49644 -0.16277 -0.28982 -0.31009 -0.06252 10 4XX -0.19123 -0.03669 -0.04936 -0.01638 -0.01637 11 4YY -0.14191 0.00682 0.04348 -0.10201 -0.02344 12 4ZZ 0.31675 0.07783 -0.04157 0.10150 0.02976 13 4XY -0.17759 0.01888 -0.14250 -0.00254 0.00834 14 4XZ -0.08879 -0.00783 0.02212 -0.02962 0.00279 15 4YZ 0.04735 -0.05941 0.03047 -0.04506 -0.02813 16 2 C 1S 0.04009 -0.00682 -0.00405 0.00282 -0.00578 17 2S 0.23165 -0.07703 -0.23602 -0.02891 0.00811 18 2PX -0.01061 0.01545 0.00218 -0.01025 -0.00753 19 2PY 0.10303 -0.04751 -0.00631 0.06861 -0.00470 20 2PZ 0.13176 -0.04100 0.08869 0.06097 -0.01942 21 3S -2.98556 0.29112 -0.55048 -0.35850 0.15332 22 3PX -0.51818 0.01622 -0.20633 -0.09576 0.01436 23 3PY -0.56413 -0.02867 0.05700 0.11433 -0.07330 24 3PZ 1.49669 -0.16224 0.28994 0.30991 -0.06348 25 4XX 0.19137 -0.03657 0.04945 0.01633 -0.01638 26 4YY 0.14178 0.00674 -0.04350 0.10194 -0.02395 27 4ZZ -0.31683 0.07780 0.04151 -0.10141 0.03026 28 4XY -0.17757 -0.01889 -0.14246 -0.00259 -0.00839 29 4XZ 0.08873 -0.00778 -0.02208 0.02964 0.00263 30 4YZ 0.04730 0.05942 0.03037 -0.04494 0.02835 31 3 C 1S -0.06141 -0.00200 -0.03633 -0.00859 -0.00696 32 2S -0.71461 -0.02028 -0.69361 -0.23878 -0.03829 33 2PX 0.09114 0.01408 0.01625 -0.00755 0.00015 34 2PY 0.00837 -0.02066 -0.09557 -0.01197 -0.01433 35 2PZ 0.07779 -0.05722 -0.03386 0.06628 -0.02103 36 3S 3.71136 -0.05129 1.82273 0.73351 0.16666 37 3PX 0.30026 0.05150 -0.25780 -0.09323 0.08933 38 3PY 1.68652 -0.05981 0.93248 0.35482 0.08069 39 3PZ 0.04738 -0.21175 0.13385 0.13913 -0.23551 40 4XX -0.04685 0.05623 0.13140 0.00865 0.02635 41 4YY 0.18332 -0.01410 0.00454 0.03831 -0.02702 42 4ZZ 0.07072 -0.06623 0.01646 0.06541 -0.01411 43 4XY 0.15333 0.04121 -0.13475 -0.04452 0.03980 44 4XZ -0.37435 0.02757 -0.04932 -0.01290 -0.01006 45 4YZ 0.12632 -0.08852 0.02999 0.09290 -0.06226 46 4 C 1S 0.04107 0.00381 0.02653 0.00789 0.00898 47 2S 0.30563 0.06484 0.18199 0.03317 0.08219 48 2PX 0.09181 -0.00981 0.04024 0.02267 -0.00201 49 2PY 0.10026 0.00974 -0.03296 -0.01449 0.02573 50 2PZ -0.12906 -0.00323 -0.02938 -0.00382 -0.01685 51 3S -2.30924 -0.15652 -1.41935 -0.41593 -0.29677 52 3PX 0.86207 0.11218 0.16102 -0.05252 0.17954 53 3PY -0.06827 0.03090 -0.48429 -0.12873 0.02565 54 3PZ -0.59048 -0.04389 -0.19870 -0.06249 -0.06542 55 4XX -0.10754 -0.00546 0.06037 0.00155 -0.02327 56 4YY 0.28577 0.01136 -0.13274 -0.03259 0.01687 57 4ZZ -0.18442 -0.03007 0.05830 0.04678 -0.00453 58 4XY -0.05986 -0.02089 -0.00153 0.00803 -0.02347 59 4XZ 0.23438 0.03206 -0.01063 -0.03172 0.03971 60 4YZ 0.06920 0.00252 -0.01770 -0.01269 0.00452 61 5 C 1S -0.04106 0.00380 -0.02654 -0.00786 0.00899 62 2S -0.30572 0.06476 -0.18194 -0.03287 0.08219 63 2PX -0.09180 -0.00981 -0.04026 -0.02268 -0.00195 64 2PY 0.10022 -0.00970 -0.03298 -0.01458 -0.02564 65 2PZ 0.12905 -0.00321 0.02938 0.00376 -0.01684 66 3S 2.30927 -0.15597 1.41940 0.41488 -0.29739 67 3PX -0.86222 0.11186 -0.16113 0.05313 0.17898 68 3PY -0.06835 -0.03095 -0.48430 -0.12884 -0.02528 69 3PZ 0.59016 -0.04366 0.19853 0.06223 -0.06536 70 4XX 0.10769 -0.00542 -0.06035 -0.00164 -0.02323 71 4YY -0.28577 0.01126 0.13271 0.03265 0.01668 72 4ZZ 0.18434 -0.03000 -0.05834 -0.04680 -0.00431 73 4XY -0.05977 0.02089 -0.00150 0.00812 0.02344 74 4XZ -0.23439 0.03203 0.01061 0.03188 0.03953 75 4YZ 0.06899 -0.00254 -0.01759 -0.01266 -0.00448 76 6 C 1S 0.06140 -0.00199 0.03633 0.00856 -0.00698 77 2S 0.71468 -0.02002 0.69369 0.23862 -0.03874 78 2PX -0.09115 0.01405 -0.01622 0.00757 0.00007 79 2PY 0.00832 0.02066 -0.09561 -0.01193 0.01432 80 2PZ -0.07775 -0.05726 0.03392 -0.06634 -0.02074 81 3S -3.71108 -0.05251 -1.82281 -0.73285 0.16824 82 3PX -0.30056 0.05145 0.25773 0.09350 0.08897 83 3PY 1.68617 0.06039 0.93248 0.35457 -0.08143 84 3PZ -0.04714 -0.21182 -0.13359 -0.13989 -0.23480 85 4XX 0.04667 0.05630 -0.13150 -0.00855 0.02633 86 4YY -0.18334 -0.01420 -0.00456 -0.03840 -0.02694 87 4ZZ -0.07054 -0.06628 -0.01634 -0.06544 -0.01388 88 4XY 0.15338 -0.04117 -0.13474 -0.04466 -0.03960 89 4XZ 0.37418 0.02763 0.04926 0.01284 -0.01007 90 4YZ 0.12635 0.08856 0.02988 0.09310 0.06181 91 7 H 1S -0.10428 0.00497 -0.00496 -0.00118 -0.00084 92 2S 0.36876 0.02766 0.07100 0.05307 0.00957 93 8 H 1S 0.10423 0.00500 0.00495 0.00118 -0.00085 94 2S -0.36885 0.02755 -0.07105 -0.05304 0.00970 95 9 H 1S -0.12086 -0.01524 0.00920 -0.01746 0.00372 96 2S 0.40311 -0.00150 0.13145 0.08986 0.03036 97 10 H 1S 0.04770 -0.00819 0.04932 0.04265 -0.00128 98 2S -0.04726 -0.02374 0.06041 0.05309 -0.04007 99 11 H 1S -0.04773 -0.00820 -0.04935 -0.04266 -0.00114 100 2S 0.04730 -0.02366 -0.06039 -0.05322 -0.03982 101 12 H 1S 0.12092 -0.01520 -0.00918 0.01745 0.00368 102 2S -0.40304 -0.00161 -0.13143 -0.08976 0.03058 103 13 H 1S -0.15925 0.03398 -0.04619 0.00628 0.03488 104 2S -0.02309 -0.04111 -0.01940 -0.03658 -0.02669 105 14 H 1S 0.15924 0.03406 0.04621 -0.00615 0.03498 106 2S 0.02298 -0.04120 0.01940 0.03649 -0.02689 107 15 C 1S 0.00000 0.02962 0.00001 -0.00012 -0.07565 108 2S 0.00003 -0.04880 0.00002 0.00038 0.24780 109 2PX 0.00002 -0.10815 -0.00001 0.00066 0.41035 110 2PY 0.32315 -0.00002 0.68845 -0.28764 0.00059 111 2PZ 0.00000 0.03151 0.00000 -0.00021 -0.13345 112 3S 0.00002 -0.80431 -0.00021 0.00342 2.09111 113 3PX -0.00001 -0.01684 -0.00005 0.00078 0.48097 114 3PY 0.36160 -0.00003 0.41814 -0.31155 0.00061 115 3PZ -0.00003 -0.00432 -0.00005 -0.00022 -0.13855 116 4XX 0.00000 0.49030 0.00006 -0.00024 -0.14626 117 4YY -0.00001 -0.73188 -0.00013 0.00093 0.57320 118 4ZZ 0.00000 0.30934 0.00007 -0.00073 -0.45037 119 4XY 0.37859 -0.00005 0.64690 -0.27613 0.00057 120 4XZ 0.00000 -0.07884 -0.00003 -0.00006 -0.03912 121 4YZ -0.21377 0.00003 -0.24198 -0.02176 -0.00005 122 16 C 1S -0.01741 0.02572 0.10053 0.00383 0.02890 123 2S 0.00408 -0.06326 0.63342 0.20419 -0.20236 124 2PX -0.02901 0.22949 0.24520 0.13340 0.32565 125 2PY 0.27679 0.17638 -0.24856 0.23403 0.09430 126 2PZ -0.02598 -0.18639 -0.01817 -0.07604 -0.23173 127 3S 0.62831 -0.64806 -5.68949 -0.65673 -0.96084 128 3PX 0.14713 0.23328 0.84042 0.12408 0.41077 129 3PY 0.66054 0.15157 -2.19801 -0.18122 0.30231 130 3PZ -0.16845 -0.24508 -1.97497 -0.39497 -0.33792 131 4XX -0.38271 0.02193 0.14738 -0.16440 -0.23910 132 4YY 0.60778 -0.04199 -0.44177 0.44597 0.21128 133 4ZZ -0.10288 0.01665 0.14850 -0.30437 -0.04819 134 4XY 0.04850 -0.21663 0.03088 0.44334 -0.14632 135 4XZ -0.09819 0.22502 0.35889 0.19113 0.38376 136 4YZ 0.21475 0.23325 -0.20314 -0.54156 0.09630 137 17 C 1S 0.01741 0.02571 -0.10054 -0.00373 0.02890 138 2S -0.00423 -0.06326 -0.63359 -0.20490 -0.20187 139 2PX 0.02894 0.22951 -0.24530 -0.13227 0.32612 140 2PY 0.27686 -0.17640 -0.24852 0.23370 -0.09514 141 2PZ 0.02602 -0.18638 0.01819 0.07524 -0.23201 142 3S -0.62796 -0.64793 5.68998 0.65350 -0.96213 143 3PX -0.14709 0.23322 -0.84062 -0.12270 0.41111 144 3PY 0.66053 -0.15149 -2.19790 -0.18222 -0.30207 145 3PZ 0.16855 -0.24502 1.97518 0.39383 -0.33889 146 4XX 0.38275 0.02194 -0.14728 0.16364 -0.23969 147 4YY -0.60773 -0.04202 0.44174 -0.44532 0.21280 148 4ZZ 0.10287 0.01664 -0.14849 0.30423 -0.04919 149 4XY 0.04840 0.21662 0.03093 0.44380 0.14493 150 4XZ 0.09811 0.22504 -0.35897 -0.18985 0.38437 151 4YZ 0.21478 -0.23312 -0.20311 -0.54188 -0.09460 152 18 H 1S 0.00000 -0.06414 -0.00001 0.00001 0.01026 153 2S 0.00000 0.18123 0.00005 -0.00028 -0.17272 154 19 H 1S -0.19048 -0.04268 0.15211 0.32104 0.04652 155 2S 0.17967 0.04743 -0.67137 -0.26535 0.01410 156 20 H 1S 0.19045 -0.04261 -0.15211 -0.32088 0.04755 157 2S -0.17966 0.04733 0.67134 0.26538 0.01329 158 21 H 1S 0.00000 -0.09590 0.00000 -0.00010 -0.05690 159 2S -0.00003 0.19046 -0.00001 -0.00021 -0.12888 160 22 O 1S 0.01466 -0.04985 0.04008 -0.02616 0.00115 161 2S 0.26041 -0.36224 0.94384 0.06589 -0.02141 162 2PX -0.01770 -0.00627 0.05329 0.03041 -0.04156 163 2PY 0.02374 -0.07157 -0.04089 -0.03670 -0.04487 164 2PZ 0.01770 -0.00743 -0.00702 -0.02093 0.02915 165 3S -0.82274 1.47232 -3.20369 0.03465 0.05262 166 3PX 0.14467 0.21229 -0.49510 -0.33192 1.16893 167 3PY 0.28250 -0.22318 1.09324 0.06723 0.40332 168 3PZ -0.00190 -0.21694 0.27029 0.14277 -0.74073 169 4XX 0.04773 0.43944 -0.08281 -0.00724 0.12977 170 4YY -0.17850 -0.49110 -0.28942 -0.16331 -0.29233 171 4ZZ 0.09552 -0.15923 0.39878 -0.01157 0.23172 172 4XY -0.21365 0.17148 -0.17604 0.45588 -0.72961 173 4XZ 0.04515 -0.50855 0.22183 -0.15648 -0.27744 174 4YZ -0.02088 -0.04603 0.02953 -0.26742 0.42544 175 23 O 1S -0.01465 -0.04984 -0.04008 0.02616 0.00106 176 2S -0.26032 -0.36227 -0.94383 -0.06604 -0.02136 177 2PX 0.01770 -0.00627 -0.05329 -0.03056 -0.04148 178 2PY 0.02373 0.07157 -0.04089 -0.03654 0.04500 179 2PZ -0.01769 -0.00744 0.00701 0.02104 0.02908 180 3S 0.82240 1.47234 3.20356 -0.03427 0.05330 181 3PX -0.14479 0.21238 0.49487 0.33583 1.16771 182 3PY 0.28242 0.22314 1.09327 0.06593 -0.40334 183 3PZ 0.00198 -0.21701 -0.27017 -0.14526 -0.74019 184 4XX -0.04780 0.43944 0.08279 0.00774 0.12976 185 4YY 0.17857 -0.49111 0.28944 0.16230 -0.29279 186 4ZZ -0.09550 -0.15917 -0.39880 0.01232 0.23161 187 4XY -0.21368 -0.17153 -0.17620 0.45828 0.72796 188 4XZ -0.04503 -0.50855 -0.22180 0.15548 -0.27797 189 4YZ -0.02087 0.04604 0.02958 -0.26885 -0.42449 176 177 178 179 180 V V V V V Eigenvalues -- 2.94339 3.13277 3.13758 4.01185 4.12435 1 1 C 1S -0.00194 -0.03551 0.04244 0.01052 -0.02511 2 2S 0.01618 0.24347 0.02673 -0.10492 0.30383 3 2PX 0.06395 0.00057 -0.00423 -0.01508 -0.03557 4 2PY 0.40659 -0.03716 0.05008 0.00433 0.02125 5 2PZ -0.24601 -0.10819 0.05034 0.02216 0.05303 6 3S 0.21715 1.38739 -1.17401 -0.05888 -0.98012 7 3PX 0.16117 0.34399 -0.13338 -0.01880 -0.10304 8 3PY 1.38273 -0.31175 0.32609 -0.00336 0.27424 9 3PZ -0.97329 -0.63089 0.45267 0.03588 0.48348 10 4XX 0.00476 -0.24496 0.22804 0.06127 -0.07130 11 4YY -0.64538 0.23536 -0.28314 0.04503 -0.22787 12 4ZZ 0.62289 -0.15410 0.09382 0.01928 -0.19459 13 4XY 0.13865 0.05713 -0.14528 0.01291 -0.00189 14 4XZ -0.18792 0.05274 -0.07169 0.02768 0.03254 15 4YZ -0.36680 -0.47089 0.54520 0.00454 0.02981 16 2 C 1S 0.00195 0.03552 -0.04245 0.01053 0.02344 17 2S -0.01620 -0.24348 -0.02673 -0.10486 -0.29234 18 2PX -0.06403 -0.00055 0.00422 -0.01509 0.03571 19 2PY 0.40654 -0.03713 0.05006 -0.00434 0.02174 20 2PZ 0.24605 0.10822 -0.05035 0.02218 -0.05312 21 3S -0.21728 -1.38756 1.17403 -0.05920 0.98388 22 3PX -0.16143 -0.34396 0.13329 -0.01873 0.10255 23 3PY 1.38270 -0.31185 0.32621 0.00327 0.27369 24 3PZ 0.97342 0.63095 -0.45267 0.03594 -0.48286 25 4XX -0.00480 0.24497 -0.22801 0.06129 0.06479 26 4YY 0.64550 -0.23527 0.28302 0.04500 0.22172 27 4ZZ -0.62295 0.15401 -0.09375 0.01926 0.18796 28 4XY 0.13847 0.05724 -0.14540 -0.01291 -0.00196 29 4XZ 0.18801 -0.05262 0.07157 0.02768 -0.03247 30 4YZ -0.36662 -0.47099 0.54527 -0.00453 0.02982 31 3 C 1S -0.00653 -0.05217 0.02002 0.02129 -0.00090 32 2S 0.09692 -0.35664 -0.32910 -0.35021 0.49136 33 2PX -0.12178 0.00970 0.02300 -0.00070 -0.00814 34 2PY 0.12835 0.00608 -0.09201 -0.01530 0.00373 35 2PZ 0.31020 0.10883 -0.17182 0.01102 -0.03387 36 3S 0.71208 2.19475 -0.31006 0.34444 -1.33192 37 3PX -0.58022 0.09679 -0.21515 0.02608 0.03097 38 3PY 0.20464 1.00359 -0.07067 0.22759 -0.79779 39 3PZ 1.32176 -0.06907 -0.12064 -0.14603 0.02927 40 4XX -0.20192 0.04282 0.10833 0.15658 -0.15651 41 4YY 0.06407 -0.29962 0.37301 0.12164 -0.12723 42 4ZZ 0.21663 0.32967 -0.32764 0.15175 -0.18121 43 4XY -0.24068 -0.02019 -0.00174 0.00230 0.00924 44 4XZ 0.06488 -0.27514 0.27214 -0.01696 0.08228 45 4YZ 0.56789 -0.01057 -0.00965 -0.02032 -0.01426 46 4 C 1S -0.00079 0.04249 -0.01456 -0.00347 0.01324 47 2S 0.02984 0.23133 0.15396 0.15350 -0.52528 48 2PX -0.07579 0.06210 -0.06461 0.01318 0.00690 49 2PY -0.12478 0.03608 -0.03849 0.02597 0.00348 50 2PZ 0.08794 -0.08299 0.04297 -0.02070 0.05046 51 3S 0.15513 -1.84698 0.02452 -0.26564 1.18768 52 3PX -0.49729 0.57156 0.12182 0.15418 -0.62644 53 3PY -0.75724 -0.29843 -0.13978 0.01246 0.38943 54 3PZ 0.25177 -0.29516 0.04149 -0.08371 0.13363 55 4XX 0.18931 -0.02239 0.00556 -0.07031 0.16806 56 4YY -0.36485 -0.03023 0.00692 -0.03270 0.20550 57 4ZZ 0.18383 0.05667 -0.13574 -0.05660 0.18593 58 4XY 0.07611 -0.15464 0.18475 -0.01806 0.00121 59 4XZ -0.22094 0.11102 -0.06736 0.04179 -0.05872 60 4YZ -0.09483 0.12366 -0.17071 0.00163 -0.00200 61 5 C 1S 0.00079 -0.04249 0.01455 -0.00348 -0.01484 62 2S -0.02979 -0.23138 -0.15398 0.15358 0.53552 63 2PX 0.07581 -0.06211 0.06462 0.01320 -0.00694 64 2PY -0.12477 0.03605 -0.03845 -0.02595 0.00323 65 2PZ -0.08794 0.08299 -0.04294 -0.02070 -0.05050 66 3S -0.15516 1.84705 -0.02432 -0.26565 -1.18347 67 3PX 0.49733 -0.57169 -0.12190 0.15406 0.62741 68 3PY -0.75714 -0.29845 -0.13974 -0.01254 0.38973 69 3PZ -0.25197 0.29487 -0.04153 -0.08373 -0.13375 70 4XX -0.18942 0.02249 -0.00561 -0.07038 -0.17458 71 4YY 0.36488 0.03019 -0.00685 -0.03275 -0.21109 72 4ZZ -0.18377 -0.05669 0.13571 -0.05663 -0.19232 73 4XY 0.07611 -0.15459 0.18475 0.01804 0.00111 74 4XZ 0.22098 -0.11103 0.06734 0.04178 0.05872 75 4YZ -0.09461 0.12365 -0.17072 -0.00162 -0.00192 76 6 C 1S 0.00653 0.05217 -0.02001 0.02127 -0.00008 77 2S -0.09695 0.35666 0.32913 -0.35008 -0.48534 78 2PX 0.12177 -0.00968 -0.02297 -0.00072 0.00831 79 2PY 0.12839 0.00607 -0.09203 0.01531 0.00330 80 2PZ -0.31019 -0.10880 0.17180 0.01101 0.03432 81 3S -0.71187 -2.19473 0.30977 0.34440 1.33421 82 3PX 0.58037 -0.09697 0.21516 0.02625 -0.03054 83 3PY 0.20480 1.00346 -0.07057 -0.22757 -0.79782 84 3PZ -1.32160 0.06926 0.12080 -0.14609 -0.03005 85 4XX 0.20203 -0.04293 -0.10827 0.15652 0.15312 86 4YY -0.06420 0.29962 -0.37298 0.12155 0.12333 87 4ZZ -0.21661 -0.32957 0.32756 0.15167 0.17838 88 4XY -0.24069 -0.02026 -0.00165 -0.00230 0.00893 89 4XZ -0.06496 0.27512 -0.27216 -0.01696 -0.08294 90 4YZ 0.56784 -0.01050 -0.00976 0.02033 -0.01427 91 7 H 1S -0.00506 0.21509 -0.21408 0.00766 0.02724 92 2S 0.02162 0.06656 0.00732 -0.00082 -0.14129 93 8 H 1S 0.00509 -0.21509 0.21409 0.00768 -0.02658 94 2S -0.02160 -0.06659 -0.00732 -0.00082 0.13958 95 9 H 1S -0.01991 0.12523 -0.16462 -0.01644 0.00078 96 2S 0.04838 0.11949 0.09089 0.10148 -0.20498 97 10 H 1S 0.01129 0.01644 0.00718 0.00451 -0.00922 98 2S 0.03330 -0.02621 -0.06466 -0.02363 0.18289 99 11 H 1S -0.01128 -0.01648 -0.00718 0.00454 0.00989 100 2S -0.03330 0.02626 0.06467 -0.02354 -0.18481 101 12 H 1S 0.01989 -0.12522 0.16463 -0.01641 -0.00022 102 2S -0.04837 -0.11946 -0.09089 0.10148 0.20407 103 13 H 1S 0.02203 -0.07011 -0.10062 0.03221 0.12442 104 2S 0.02851 -0.04645 0.10953 -0.02977 -0.03778 105 14 H 1S -0.02205 0.07012 0.10059 0.03223 -0.12376 106 2S -0.02856 0.04635 -0.10956 -0.02981 0.03646 107 15 C 1S -0.00001 -0.00001 -0.00001 -0.12393 0.00032 108 2S 0.00005 0.00001 0.00001 0.95546 -0.00124 109 2PX 0.00006 0.00001 0.00001 -0.16551 -0.00006 110 2PY 0.05136 -0.24399 -0.21450 0.00001 -0.05155 111 2PZ -0.00002 0.00000 0.00000 0.08558 0.00003 112 3S 0.00028 0.00013 0.00012 -2.06895 -0.00352 113 3PX 0.00006 0.00003 0.00001 -0.78684 -0.00088 114 3PY 0.04746 -0.62833 -0.54872 0.00003 -0.38792 115 3PZ -0.00002 -0.00002 -0.00002 0.18713 0.00073 116 4XX -0.00002 -0.00004 -0.00003 -0.59078 0.00094 117 4YY 0.00006 0.00005 0.00004 -0.37865 0.00113 118 4ZZ -0.00006 -0.00004 -0.00004 -0.54374 0.00109 119 4XY 0.03204 -0.31403 -0.27749 0.00001 0.11060 120 4XZ 0.00000 0.00001 0.00001 0.03176 0.00017 121 4YZ 0.00787 0.13857 0.12361 0.00000 -0.00782 122 16 C 1S 0.00367 0.05429 0.03789 0.00126 0.08428 123 2S 0.00770 0.11708 0.14672 0.15172 -0.85298 124 2PX -0.01485 0.28862 0.27663 0.06705 -0.15675 125 2PY -0.01925 0.18203 0.14702 0.04213 0.10607 126 2PZ 0.00814 -0.16412 -0.12569 0.02322 0.05897 127 3S -0.26696 -2.62250 -2.09370 -0.95618 2.92416 128 3PX 0.17787 0.84711 0.76647 0.33904 -1.42612 129 3PY -0.16178 -0.37624 -0.22387 0.07602 0.59848 130 3PZ -0.15787 -1.37878 -1.23583 -0.43863 1.69711 131 4XX 0.01330 -0.19900 -0.17181 0.01431 0.46654 132 4YY -0.04300 0.19516 0.14117 -0.01776 0.52604 133 4ZZ 0.02465 0.01159 -0.04010 0.01123 0.39602 134 4XY -0.08454 -0.33186 -0.31409 0.07760 -0.00824 135 4XZ -0.00126 0.36002 0.34595 0.05412 -0.15213 136 4YZ 0.10925 0.26977 0.22201 -0.06954 0.01166 137 17 C 1S -0.00367 -0.05429 -0.03789 0.00125 -0.08598 138 2S -0.00775 -0.11722 -0.14683 0.15181 0.86429 139 2PX 0.01494 -0.28865 -0.27664 0.06704 0.15730 140 2PY -0.01927 0.18206 0.14704 -0.04212 0.10537 141 2PZ -0.00820 0.16410 0.12567 0.02323 -0.05922 142 3S 0.26667 2.62262 2.09383 -0.95621 -2.92097 143 3PX -0.17781 -0.84706 -0.76643 0.33899 1.42612 144 3PY -0.16189 -0.37621 -0.22381 -0.07590 0.59862 145 3PZ 0.15782 1.37880 1.23588 -0.43860 -1.69776 146 4XX -0.01337 0.19903 0.17182 0.01427 -0.47362 147 4YY 0.04306 -0.19507 -0.14111 -0.01782 -0.53225 148 4ZZ -0.02466 -0.01159 0.04009 0.01119 -0.40288 149 4XY -0.08450 -0.33188 -0.31409 -0.07759 -0.00808 150 4XZ 0.00137 -0.35999 -0.34591 0.05412 0.15241 151 4YZ 0.10923 0.26978 0.22203 0.06952 0.01169 152 18 H 1S 0.00000 0.00000 0.00001 0.24395 0.00001 153 2S -0.00002 0.00000 0.00000 0.04130 0.00023 154 19 H 1S -0.08593 -0.13701 -0.10047 0.08417 -0.01836 155 2S -0.01987 -0.20322 -0.21292 -0.07806 0.50062 156 20 H 1S 0.08595 0.13700 0.10046 0.08417 0.01917 157 2S 0.01990 0.20321 0.21291 -0.07811 -0.50220 158 21 H 1S -0.00001 0.00000 -0.00001 0.21766 0.00011 159 2S -0.00002 -0.00001 -0.00002 -0.05427 0.00042 160 22 O 1S 0.00818 -0.00900 -0.00164 -0.39386 -0.40288 161 2S 0.02815 0.37895 0.31987 -0.40221 -0.63436 162 2PX -0.02231 0.01398 0.00490 -0.04677 -0.04903 163 2PY -0.00407 0.02347 0.02238 0.13945 0.16615 164 2PZ 0.00996 0.01889 0.01596 0.04423 0.03961 165 3S -0.23003 -1.26290 -1.14417 4.81445 5.56492 166 3PX 0.00853 -1.19380 -1.04642 0.11551 0.85420 167 3PY 0.05891 0.01989 0.00987 -0.97381 -0.87237 168 3PZ 0.01632 0.65490 0.58452 -0.16612 -0.61672 169 4XX -0.00290 -0.35150 -0.29799 -1.26869 -1.15546 170 4YY 0.03985 0.25925 0.24368 -1.17533 -1.26471 171 4ZZ 0.00589 -0.19237 -0.14302 -1.33763 -1.38042 172 4XY -0.03962 0.36770 0.32432 0.09148 -0.14436 173 4XZ 0.03674 0.33578 0.30795 -0.08599 -0.24469 174 4YZ 0.02822 -0.19776 -0.16621 -0.00697 0.11738 175 23 O 1S -0.00818 0.00900 0.00164 -0.39388 0.40259 176 2S -0.02816 -0.37891 -0.31984 -0.40223 0.63367 177 2PX 0.02229 -0.01398 -0.00490 -0.04678 0.04945 178 2PY -0.00405 0.02348 0.02239 -0.13946 0.16604 179 2PZ -0.00995 -0.01888 -0.01595 0.04424 -0.03975 180 3S 0.23003 1.26275 1.14402 4.81469 -5.56003 181 3PX -0.00821 1.19382 1.04643 0.11557 -0.85409 182 3PY 0.05877 0.01979 0.00978 0.97383 -0.87079 183 3PZ -0.01651 -0.65496 -0.58456 -0.16620 0.61610 184 4XX 0.00294 0.35147 0.29797 -1.26878 1.15500 185 4YY -0.03994 -0.25928 -0.24370 -1.17539 1.26380 186 4ZZ -0.00583 0.19242 0.14307 -1.33771 1.37973 187 4XY -0.03944 0.36772 0.32434 -0.09148 -0.14393 188 4XZ -0.03681 -0.33579 -0.30797 -0.08600 0.24396 189 4YZ 0.02811 -0.19778 -0.16623 0.00697 0.11696 181 182 183 184 185 V V V V V Eigenvalues -- 4.12774 4.22311 4.28838 4.36077 4.37992 1 1 C 1S -0.19020 0.18106 -0.13466 0.18637 0.20253 2 2S 1.30144 -0.98157 0.76655 -0.99205 -1.24523 3 2PX 0.01608 0.02948 0.00632 -0.02437 -0.02510 4 2PY -0.05787 0.05010 -0.03796 0.02344 -0.15013 5 2PZ -0.00272 -0.11867 0.06640 -0.06850 -0.03162 6 3S 0.43244 -0.86317 0.39934 -0.65930 -0.31043 7 3PX -0.04770 -0.03732 -0.01640 0.04634 0.23238 8 3PY 0.06352 -0.04975 -0.01278 0.00352 0.07487 9 3PZ 0.06252 0.23139 -0.07157 0.11526 -0.35725 10 4XX -0.74196 0.69637 -0.51557 0.70822 0.78057 11 4YY -0.70085 0.61152 -0.47291 0.63257 0.97483 12 4ZZ -0.76160 0.75277 -0.54273 0.71375 0.76644 13 4XY 0.00399 0.02522 0.00235 -0.01240 -0.02203 14 4XZ 0.00997 -0.01210 0.02128 -0.03392 0.00280 15 4YZ 0.00243 -0.04906 0.01558 0.00420 -0.01322 16 2 C 1S -0.19043 0.18103 -0.13467 0.18657 -0.20242 17 2S 1.30424 -0.98130 0.76657 -0.99323 1.24463 18 2PX 0.01574 0.02948 0.00634 -0.02437 0.02513 19 2PY 0.05767 -0.05011 0.03795 -0.02330 -0.15016 20 2PZ -0.00223 -0.11866 0.06638 -0.06855 0.03155 21 3S 0.42324 -0.86358 0.39964 -0.66037 0.31003 22 3PX -0.04867 -0.03744 -0.01644 0.04637 -0.23237 23 3PY -0.06613 0.04966 0.01280 -0.00383 0.07480 24 3PZ 0.06706 0.23172 -0.07166 0.11532 0.35734 25 4XX -0.74259 0.69628 -0.51562 0.70897 -0.78015 26 4YY -0.70298 0.61131 -0.47292 0.63352 -0.97446 27 4ZZ -0.76339 0.75262 -0.54274 0.71452 -0.76600 28 4XY -0.00399 -0.02519 -0.00237 0.01242 -0.02198 29 4XZ 0.01027 -0.01209 0.02127 -0.03392 -0.00282 30 4YZ -0.00271 0.04903 -0.01555 -0.00419 -0.01323 31 3 C 1S -0.10301 -0.11084 0.00690 0.03340 -0.19977 32 2S 0.63033 0.56280 -0.06303 -0.05384 0.75279 33 2PX 0.02048 0.05660 0.00891 0.00106 0.02358 34 2PY 0.04702 -0.03488 0.02491 -0.01995 -0.05246 35 2PZ 0.05387 -0.12198 0.04170 -0.05468 0.08297 36 3S 0.22149 0.58982 -0.18218 -0.07790 1.41551 37 3PX 0.02598 -0.18216 -0.07255 0.08903 0.07497 38 3PY 0.01637 0.05893 0.00180 -0.01331 0.65988 39 3PZ -0.05912 0.21457 0.05947 0.09833 0.04535 40 4XX -0.35744 -0.33480 0.04015 0.04455 -0.69452 41 4YY -0.40550 -0.44933 0.03324 0.12012 -0.64348 42 4ZZ -0.28521 -0.45919 0.10189 0.00883 -0.55296 43 4XY 0.03068 0.04268 -0.02454 0.02968 0.02059 44 4XZ -0.07345 -0.01762 -0.01907 -0.00584 -0.10661 45 4YZ 0.00653 -0.11337 0.04780 -0.03085 0.03352 46 4 C 1S -0.16674 -0.27398 -0.01256 0.03682 -0.14552 47 2S 1.06114 1.43502 0.08042 -0.21175 0.92147 48 2PX -0.00382 0.02896 0.00402 -0.03260 0.03210 49 2PY 0.02771 0.00367 0.00604 -0.00003 -0.04600 50 2PZ -0.00034 -0.01929 0.01524 -0.02701 -0.00130 51 3S 0.44626 1.16008 0.14625 -0.11253 0.17958 52 3PX 0.08963 -0.06487 -0.03723 0.07543 0.10575 53 3PY -0.04010 -0.08219 -0.05324 0.01176 -0.05392 54 3PZ -0.04895 0.02883 -0.03539 0.11944 -0.31035 55 4XX -0.67136 -1.04082 -0.04507 0.13856 -0.58026 56 4YY -0.57983 -0.90596 -0.04667 0.13116 -0.66264 57 4ZZ -0.66598 -1.02849 -0.05421 0.14412 -0.54396 58 4XY 0.00558 0.02545 0.00111 -0.01231 0.02345 59 4XZ 0.00001 -0.03209 0.01158 -0.01205 -0.02704 60 4YZ -0.00891 -0.00799 -0.00244 0.00570 -0.03010 61 5 C 1S -0.16659 -0.27396 -0.01258 0.03689 0.14558 62 2S 1.05603 1.43477 0.08068 -0.21233 -0.92183 63 2PX -0.00375 0.02894 0.00402 -0.03259 -0.03211 64 2PY -0.02775 -0.00366 -0.00605 0.00003 -0.04601 65 2PZ 0.00013 -0.01928 0.01523 -0.02699 0.00130 66 3S 0.45732 1.16046 0.14607 -0.11279 -0.18000 67 3PX 0.08368 -0.06496 -0.03713 0.07519 -0.10578 68 3PY 0.03640 0.08204 0.05344 -0.01189 -0.05403 69 3PZ -0.04778 0.02903 -0.03546 0.11946 0.31024 70 4XX -0.66968 -1.04068 -0.04519 0.13887 0.58053 71 4YY -0.57778 -0.90585 -0.04681 0.13153 0.66288 72 4ZZ -0.66414 -1.02840 -0.05432 0.14446 0.54423 73 4XY -0.00558 -0.02543 -0.00111 0.01231 0.02346 74 4XZ -0.00054 -0.03212 0.01160 -0.01208 0.02704 75 4YZ 0.00896 0.00803 0.00245 -0.00568 -0.03004 76 6 C 1S -0.10301 -0.11082 0.00693 0.03330 0.19973 77 2S 0.63483 0.56293 -0.06333 -0.05333 -0.75250 78 2PX 0.02040 0.05660 0.00893 0.00104 -0.02358 79 2PY -0.04705 0.03489 -0.02492 0.01996 -0.05243 80 2PZ 0.05355 -0.12199 0.04170 -0.05458 -0.08300 81 3S 0.20903 0.58917 -0.18203 -0.07765 -1.41512 82 3PX 0.02635 -0.18219 -0.07263 0.08900 -0.07499 83 3PY -0.00891 -0.05862 -0.00195 0.01333 0.65983 84 3PZ -0.05882 0.21445 0.05953 0.09840 -0.04536 85 4XX -0.35882 -0.33479 0.04031 0.04415 0.69430 86 4YY -0.40665 -0.44936 0.03342 0.11977 0.64333 87 4ZZ -0.28688 -0.45922 0.10205 0.00855 0.55274 88 4XY -0.03076 -0.04267 0.02454 -0.02965 0.02058 89 4XZ -0.07267 -0.01760 -0.01909 -0.00586 0.10663 90 4YZ -0.00644 0.11336 -0.04782 0.03078 0.03357 91 7 H 1S 0.07581 -0.05786 0.06028 -0.08987 -0.04491 92 2S -0.19314 0.08327 -0.09690 0.16675 0.26638 93 8 H 1S 0.07606 -0.05785 0.06027 -0.08993 0.04486 94 2S -0.19449 0.08316 -0.09692 0.16688 -0.26629 95 9 H 1S 0.05965 0.04749 0.00786 -0.02036 0.08244 96 2S -0.08606 -0.12396 0.01695 0.03341 0.05223 97 10 H 1S 0.06817 0.08772 -0.00117 -0.02109 0.08579 98 2S -0.19311 -0.25766 0.00883 -0.04895 -0.15903 99 11 H 1S 0.06810 0.08767 -0.00115 -0.02108 -0.08582 100 2S -0.19132 -0.25764 0.00878 -0.04880 0.15912 101 12 H 1S 0.05965 0.04748 0.00783 -0.02033 -0.08245 102 2S -0.08796 -0.12403 0.01702 0.03333 -0.05226 103 13 H 1S 0.06579 0.07179 -0.00419 0.00005 -0.02481 104 2S -0.15138 -0.27588 -0.06140 0.13378 0.20286 105 14 H 1S 0.06698 0.07180 -0.00422 0.00010 0.02481 106 2S -0.15170 -0.27595 -0.06134 0.13367 -0.20282 107 15 C 1S 0.06788 -0.06143 -0.42863 -0.17066 -0.00004 108 2S -0.26767 0.31267 2.39263 1.13120 0.00026 109 2PX -0.01370 -0.00854 -0.14975 -0.07005 -0.00003 110 2PY 0.00024 0.00001 -0.00001 0.00000 -0.00601 111 2PZ 0.00849 -0.01771 0.07124 0.00904 0.00000 112 3S -0.74269 0.52667 2.26364 0.82150 0.00010 113 3PX -0.18657 0.12158 0.01985 -0.02617 -0.00002 114 3PY 0.00178 0.00007 -0.00002 0.00006 -0.17737 115 3PZ 0.13629 0.02837 -0.14159 0.17704 0.00009 116 4XX 0.20206 -0.22629 -1.67880 -0.75737 -0.00018 117 4YY 0.24027 -0.23795 -1.86097 -0.78499 -0.00017 118 4ZZ 0.23540 -0.22912 -1.60923 -0.67903 -0.00016 119 4XY -0.00051 -0.00002 0.00000 -0.00001 0.03137 120 4XZ 0.03818 -0.01919 0.03399 0.05070 0.00001 121 4YZ 0.00003 0.00000 0.00001 0.00001 -0.01150 122 16 C 1S -0.18343 0.10058 0.09056 -0.27583 -0.12022 123 2S 1.21184 -0.54849 -0.32784 1.45142 0.95876 124 2PX 0.05643 -0.00609 -0.00603 0.02188 0.01399 125 2PY 0.07509 -0.05434 0.01797 0.04592 -0.08728 126 2PZ -0.02652 -0.00177 0.03049 -0.09480 -0.02035 127 3S 0.34052 -0.35536 -0.20556 1.13136 0.45552 128 3PX 0.01468 -0.20436 0.06652 0.03545 -0.26349 129 3PY -0.03036 0.09961 -0.20191 -0.04230 -0.02980 130 3PZ -0.08674 0.15619 -0.12808 0.19995 -0.05386 131 4XX -0.75965 0.37132 0.27073 -1.08534 -0.58672 132 4YY -0.66740 0.34404 0.26052 -0.94501 -0.65239 133 4ZZ -0.74089 0.40176 0.32013 -1.06034 -0.53434 134 4XY -0.02142 0.03176 0.01096 -0.03345 -0.03561 135 4XZ 0.03362 -0.05192 0.02879 0.05812 0.01299 136 4YZ -0.00124 -0.01905 0.02274 -0.00515 0.00503 137 17 C 1S -0.18264 0.10057 0.09056 -0.27586 0.12011 138 2S 1.20379 -0.54848 -0.32781 1.45172 -0.95813 139 2PX 0.05497 -0.00613 -0.00601 0.02187 -0.01396 140 2PY -0.07607 0.05434 -0.01796 -0.04590 -0.08728 141 2PZ -0.02598 -0.00176 0.03048 -0.09478 0.02030 142 3S 0.36777 -0.35440 -0.20585 1.13166 -0.45532 143 3PX 0.00131 -0.20483 0.06666 0.03530 0.26351 144 3PY 0.02479 -0.09969 0.20192 0.04238 -0.02992 145 3PZ -0.07077 0.15668 -0.12825 0.19992 0.05393 146 4XX -0.75524 0.37132 0.27072 -1.08551 0.58626 147 4YY -0.66246 0.34399 0.26050 -0.94521 0.65201 148 4ZZ -0.73714 0.40173 0.32012 -1.06049 0.53391 149 4XY 0.02149 -0.03176 -0.01096 0.03349 -0.03560 150 4XZ 0.03218 -0.05194 0.02880 0.05813 -0.01296 151 4YZ 0.00114 0.01905 -0.02274 0.00515 0.00503 152 18 H 1S 0.00288 -0.00859 0.09797 0.01491 0.00001 153 2S 0.05661 -0.11189 -0.43833 -0.26354 -0.00008 154 19 H 1S 0.08557 -0.01537 -0.08030 0.09935 0.05369 155 2S -0.18121 0.25286 -0.01530 -0.23737 -0.12459 156 20 H 1S 0.08542 -0.01536 -0.08031 0.09936 -0.05362 157 2S -0.17650 0.25294 -0.01532 -0.23746 0.12458 158 21 H 1S 0.02019 0.01064 0.05891 0.05654 0.00003 159 2S 0.08298 -0.03980 -0.53084 -0.14934 -0.00001 160 22 O 1S -0.02874 0.02757 0.08774 0.05964 -0.09841 161 2S -0.07411 0.07146 -0.03064 0.03478 -0.08406 162 2PX 0.04528 -0.03054 -0.04021 0.03317 -0.03982 163 2PY 0.01020 -0.00973 -0.06797 -0.05893 0.05578 164 2PZ -0.01382 0.00787 0.01263 -0.02925 0.01996 165 3S 0.49663 -0.50772 -0.92909 -0.87259 1.11759 166 3PX 0.01036 -0.04618 -0.04694 -0.07124 0.00098 167 3PY -0.16588 0.13656 -0.07221 0.02222 -0.12728 168 3PZ -0.07207 0.05814 0.05938 -0.04048 -0.01719 169 4XX -0.04022 0.05028 0.32265 0.29633 -0.36386 170 4YY -0.08904 0.09543 0.51936 0.26070 -0.33382 171 4ZZ -0.06250 0.06965 0.22715 0.23752 -0.36683 172 4XY -0.04538 0.04981 0.18212 0.03609 0.02548 173 4XZ -0.08106 0.05307 -0.02575 -0.12287 0.04386 174 4YZ 0.04584 -0.03491 -0.07187 0.03693 -0.02135 175 23 O 1S -0.03246 0.02743 0.08778 0.05956 0.09839 176 2S -0.08003 0.07125 -0.03057 0.03468 0.08401 177 2PX 0.04482 -0.03057 -0.04020 0.03314 0.03982 178 2PY -0.01173 0.00967 0.06798 0.05888 0.05579 179 2PZ -0.01345 0.00789 0.01262 -0.02925 -0.01997 180 3S 0.54826 -0.50583 -0.92969 -0.87164 -1.11742 181 3PX 0.01838 -0.04590 -0.04703 -0.07117 -0.00094 182 3PY 0.17397 -0.13629 0.07211 -0.02209 -0.12723 183 3PZ -0.07784 0.05795 0.05944 -0.04053 0.01711 184 4XX -0.05086 0.04987 0.32276 0.29603 0.36387 185 4YY -0.10072 0.09499 0.51951 0.26044 0.33378 186 4ZZ -0.07523 0.06916 0.22730 0.23723 0.36680 187 4XY 0.04673 -0.04977 -0.18212 -0.03609 0.02546 188 4XZ -0.08334 0.05302 -0.02571 -0.12287 -0.04392 189 4YZ -0.04693 0.03487 0.07187 -0.03693 -0.02137 186 187 188 189 V V V V Eigenvalues -- 4.44862 4.50900 4.60326 4.87097 1 1 C 1S 0.01479 -0.22779 0.18750 0.02364 2 2S -0.07461 1.10204 -0.87596 -0.19531 3 2PX 0.03170 -0.02201 0.00769 0.03079 4 2PY 0.08352 0.08458 -0.07764 0.04057 5 2PZ -0.11330 0.12294 -0.10412 -0.02168 6 3S -0.55740 2.39804 -1.65069 -2.53699 7 3PX -0.04405 0.12175 -0.00216 -0.46815 8 3PY -0.08345 -0.40546 0.52387 0.14012 9 3PZ 0.18052 -0.68163 0.22430 1.21920 10 4XX 0.06726 -0.82509 0.66250 0.08839 11 4YY 0.09228 -1.03253 0.86138 0.19237 12 4ZZ 0.16970 -0.87028 0.71314 0.20342 13 4XY 0.02655 -0.03944 -0.02523 0.04575 14 4XZ -0.03534 0.02942 -0.03319 -0.02864 15 4YZ -0.13440 0.09297 -0.08396 -0.13415 16 2 C 1S 0.01482 0.22769 -0.18753 -0.02367 17 2S -0.07479 -1.10163 0.87603 0.19543 18 2PX 0.03169 0.02200 -0.00766 -0.03083 19 2PY -0.08348 0.08457 -0.07767 0.04054 20 2PZ -0.11330 -0.12290 0.10412 0.02172 21 3S -0.55735 -2.39775 1.65083 2.53712 22 3PX -0.04397 -0.12163 0.00206 0.46821 23 3PY 0.08335 -0.40546 0.52393 0.14041 24 3PZ 0.18036 0.68146 -0.22435 -1.21934 25 4XX 0.06739 0.82475 -0.66258 -0.08852 26 4YY 0.09243 1.03220 -0.86145 -0.19245 27 4ZZ 0.16983 0.86996 -0.71321 -0.20356 28 4XY -0.02652 -0.03950 -0.02520 0.04576 29 4XZ -0.03535 -0.02944 0.03319 0.02865 30 4YZ 0.13439 0.09301 -0.08396 -0.13413 31 3 C 1S -0.32490 -0.08609 0.02299 0.39277 32 2S 1.72548 0.30514 -0.55039 -0.87375 33 2PX 0.00029 0.02471 -0.00171 -0.04535 34 2PY -0.10203 -0.06427 0.03232 0.21924 35 2PZ -0.01358 -0.08249 0.04366 0.00578 36 3S 2.16744 0.90248 -0.12142 -5.51950 37 3PX -0.01949 -0.15437 -0.31103 0.05254 38 3PY 0.23898 0.30453 -0.00230 -2.02354 39 3PZ -0.10248 0.27105 0.03778 -0.03714 40 4XX -1.23467 -0.21721 0.24279 1.19476 41 4YY -1.24388 -0.31265 0.19371 1.21156 42 4ZZ -1.34415 -0.40325 0.32814 1.30170 43 4XY -0.03541 0.04848 -0.05222 0.04597 44 4XZ 0.10949 -0.03192 -0.03955 -0.05684 45 4YZ -0.01717 -0.10896 0.02981 0.00119 46 4 C 1S 0.15494 -0.29137 -0.11658 -0.17102 47 2S -0.79139 1.32770 0.58119 0.43146 48 2PX -0.05394 0.05423 0.04241 -0.02027 49 2PY -0.02485 -0.05014 -0.01610 0.00945 50 2PZ 0.05704 -0.03210 -0.00605 -0.00108 51 3S -1.21285 2.29853 1.01367 3.92835 52 3PX 0.17613 -0.15602 -0.15128 -0.65363 53 3PY 0.10618 0.32364 0.04784 0.64185 54 3PZ -0.15409 -0.00262 -0.05632 0.74975 55 4XX 0.63475 -1.02460 -0.43288 -0.51979 56 4YY 0.53369 -1.17934 -0.50567 -0.59563 57 4ZZ 0.65555 -1.01236 -0.42336 -0.54988 58 4XY 0.08112 -0.00040 -0.03830 -0.09694 59 4XZ -0.08048 -0.02238 0.03038 0.06907 60 4YZ -0.07659 0.02100 -0.00170 0.09884 61 5 C 1S 0.15482 0.29139 0.11665 0.17100 62 2S -0.79079 -1.32781 -0.58153 -0.43138 63 2PX -0.05394 -0.05424 -0.04244 0.02026 64 2PY 0.02486 -0.05014 -0.01611 0.00946 65 2PZ 0.05702 0.03211 0.00605 0.00106 66 3S -1.21222 -2.29873 -1.01418 -3.92820 67 3PX 0.17618 0.15602 0.15133 0.65383 68 3PY -0.10621 0.32362 0.04776 0.64202 69 3PZ -0.15415 0.00262 0.05636 -0.74932 70 4XX 0.63441 1.02468 0.43319 0.51970 71 4YY 0.53317 1.17942 0.50591 0.59552 72 4ZZ 0.65511 1.01248 0.42366 0.54986 73 4XY -0.08113 -0.00042 -0.03830 -0.09696 74 4XZ -0.08051 0.02237 -0.03038 -0.06910 75 4YZ 0.07653 0.02108 -0.00166 0.09881 76 6 C 1S -0.32497 0.08601 -0.02303 -0.39277 77 2S 1.72563 -0.30481 0.55071 0.87365 78 2PX 0.00028 -0.02470 0.00172 0.04529 79 2PY 0.10205 -0.06426 0.03233 0.21923 80 2PZ -0.01357 0.08251 -0.04364 -0.00577 81 3S 2.16806 -0.90198 0.12161 5.51961 82 3PX -0.01954 0.15421 0.31113 -0.05237 83 3PY -0.23916 0.30460 -0.00214 -2.02339 84 3PZ -0.10244 -0.27110 -0.03783 0.03697 85 4XX -1.23488 0.21691 -0.24303 -1.19472 86 4YY -1.24408 0.31236 -0.19392 -1.21158 87 4ZZ -1.34430 0.40299 -0.32833 -1.30164 88 4XY 0.03541 0.04849 -0.05221 0.04596 89 4XZ 0.10945 0.03197 0.03955 0.05688 90 4YZ 0.01721 -0.10898 0.02981 0.00120 91 7 H 1S 0.02602 0.05787 -0.05289 -0.00951 92 2S 0.00582 -0.03007 0.10347 -0.20092 93 8 H 1S 0.02602 -0.05781 0.05290 0.00955 94 2S 0.00588 0.03005 -0.10345 0.20098 95 9 H 1S 0.06098 0.02978 -0.02733 -0.05777 96 2S -0.29862 -0.01818 0.01166 -0.08162 97 10 H 1S -0.00550 0.02202 0.00316 -0.13584 98 2S 0.14804 -0.27656 -0.04650 -0.15719 99 11 H 1S -0.00550 -0.02199 -0.00317 0.13588 100 2S 0.14796 0.27664 0.04659 0.15712 101 12 H 1S 0.06099 -0.02978 0.02734 0.05775 102 2S -0.29864 0.01805 -0.01177 0.08152 103 13 H 1S -0.01553 0.01868 0.01553 0.11006 104 2S 0.16926 0.32366 0.21113 0.09266 105 14 H 1S -0.01556 -0.01869 -0.01555 -0.11009 106 2S 0.16944 -0.32371 -0.21101 -0.09257 107 15 C 1S -0.04515 0.00003 -0.00001 -0.00001 108 2S 0.21436 -0.00017 0.00006 0.00002 109 2PX -0.05544 0.00000 0.00000 -0.00002 110 2PY 0.00000 -0.00104 0.02509 -0.05383 111 2PZ 0.00666 0.00001 0.00000 0.00000 112 3S -0.03231 -0.00025 0.00013 0.00006 113 3PX -0.02957 -0.00006 0.00003 0.00003 114 3PY 0.00000 0.06129 0.10472 -0.04679 115 3PZ 0.10198 -0.00006 -0.00002 0.00003 116 4XX -0.18205 0.00011 -0.00005 -0.00003 117 4YY -0.15445 0.00012 -0.00005 -0.00004 118 4ZZ -0.17172 0.00010 -0.00004 -0.00003 119 4XY 0.00000 0.00812 -0.02063 0.02149 120 4XZ -0.00265 -0.00001 0.00000 -0.00001 121 4YZ 0.00000 0.01137 -0.00287 -0.00292 122 16 C 1S 0.03353 0.04666 0.31063 -0.18577 123 2S 0.05334 -0.23201 -1.25869 0.07115 124 2PX 0.01412 0.00471 0.00588 -0.07540 125 2PY 0.01682 0.02111 0.14753 -0.04651 126 2PZ 0.00965 -0.02962 0.10663 -0.04506 127 3S -0.59208 -0.11390 -3.68973 4.80641 128 3PX 0.01169 -0.53466 0.13453 -0.43912 129 3PY 0.09410 0.21275 -0.93536 1.07456 130 3PZ -0.24072 0.51648 -0.73571 1.72971 131 4XX 0.03729 0.17822 1.10338 -0.39252 132 4YY 0.07324 0.23370 1.31691 -0.58789 133 4ZZ 0.07149 0.17591 1.09342 -0.47041 134 4XY 0.02966 0.01089 -0.00412 0.00301 135 4XZ -0.01268 -0.05355 -0.02104 -0.01956 136 4YZ 0.01693 -0.02536 -0.05677 0.02250 137 17 C 1S 0.03358 -0.04649 -0.31065 0.18585 138 2S 0.05319 0.23131 1.25879 -0.07134 139 2PX 0.01409 -0.00469 -0.00587 0.07540 140 2PY -0.01685 0.02111 0.14752 -0.04654 141 2PZ 0.00967 0.02969 -0.10665 0.04509 142 3S -0.59275 0.11294 3.68988 -4.80692 143 3PX 0.01167 0.53463 -0.13459 0.43909 144 3PY -0.09398 0.21269 -0.93531 1.07459 145 3PZ -0.24087 -0.51671 0.73574 -1.72985 146 4XX 0.03743 -0.17761 -1.10348 0.39277 147 4YY 0.07345 -0.23316 -1.31699 0.58810 148 4ZZ 0.07165 -0.17528 -1.09350 0.47068 149 4XY -0.02966 0.01087 -0.00412 0.00299 150 4XZ -0.01270 0.05353 0.02105 0.01953 151 4YZ -0.01693 -0.02537 -0.05677 0.02249 152 18 H 1S 0.01821 0.00001 0.00000 0.00000 153 2S -0.07044 0.00006 -0.00001 -0.00003 154 19 H 1S 0.02200 0.08368 -0.05170 -0.00400 155 2S -0.00233 0.33554 0.08723 0.23169 156 20 H 1S 0.02198 -0.08373 0.05170 0.00397 157 2S -0.00228 -0.33536 -0.08725 -0.23160 158 21 H 1S 0.04392 -0.00001 0.00000 0.00001 159 2S -0.00087 0.00000 -0.00002 0.00001 160 22 O 1S -0.05014 0.00619 0.07061 -0.14314 161 2S -0.11589 -0.04400 0.10896 -0.38788 162 2PX -0.01283 0.02066 0.03437 -0.04986 163 2PY 0.01933 -0.01532 -0.04153 0.05880 164 2PZ 0.01894 0.00465 -0.03699 0.02493 165 3S 0.80754 0.22444 -1.35918 2.85348 166 3PX 0.10594 0.10665 -0.14821 0.66253 167 3PY -0.15820 -0.03385 0.16456 -0.41694 168 3PZ -0.09110 -0.11106 0.05964 -0.29687 169 4XX -0.14931 0.06131 0.26268 -0.37547 170 4YY -0.12361 0.02453 0.25067 -0.46334 171 4ZZ -0.18358 0.04016 0.27996 -0.50521 172 4XY 0.01557 -0.02516 -0.05487 -0.03117 173 4XZ -0.01551 -0.02927 -0.11929 -0.01063 174 4YZ -0.00833 0.02744 0.03854 0.01413 175 23 O 1S -0.05015 -0.00624 -0.07060 0.14315 176 2S -0.11590 0.04390 -0.10894 0.38789 177 2PX -0.01284 -0.02069 -0.03437 0.04986 178 2PY -0.01934 -0.01535 -0.04152 0.05878 179 2PZ 0.01893 -0.00464 0.03698 -0.02493 180 3S 0.80752 -0.22350 1.35897 -2.85351 181 3PX 0.10595 -0.10655 0.14822 -0.66257 182 3PY 0.15821 -0.03371 0.16454 -0.41689 183 3PZ -0.09110 0.11109 -0.05964 0.29692 184 4XX -0.14932 -0.06152 -0.26263 0.37546 185 4YY -0.12364 -0.02470 -0.25062 0.46341 186 4ZZ -0.18361 -0.04038 -0.27993 0.50521 187 4XY -0.01555 -0.02516 -0.05486 -0.03119 188 4XZ -0.01553 0.02933 0.11928 0.01067 189 4YZ 0.00832 0.02747 0.03854 0.01416 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05282 2 2S -0.06255 0.32755 3 2PX -0.00140 0.00252 0.35516 4 2PY -0.00097 -0.00036 0.00138 0.41443 5 2PZ -0.00131 -0.00543 -0.03125 -0.00023 0.40211 6 3S -0.15830 0.24228 0.00292 -0.01317 0.04226 7 3PX 0.00113 -0.00315 0.21933 0.01073 0.03527 8 3PY -0.00251 0.01344 0.02697 0.13649 0.00084 9 3PZ -0.00982 0.03047 0.04209 0.01217 0.12273 10 4XX -0.01240 -0.01304 0.00071 0.00285 0.00347 11 4YY -0.01693 -0.00310 0.00128 -0.01322 0.00402 12 4ZZ -0.01781 -0.00166 -0.00664 0.01342 -0.00166 13 4XY 0.00134 -0.00254 0.00125 -0.00159 -0.00728 14 4XZ 0.00350 -0.00743 -0.00287 -0.00739 -0.00687 15 4YZ -0.00175 0.00281 -0.00873 0.00073 0.01435 16 2 C 1S 0.01657 -0.03200 -0.00532 0.07761 -0.00241 17 2S -0.03200 0.05429 0.00510 -0.16009 0.00889 18 2PX -0.00531 0.00507 0.15912 -0.00472 0.06116 19 2PY -0.07761 0.16009 0.00481 -0.31360 0.00715 20 2PZ -0.00242 0.00890 0.06116 -0.00717 0.03633 21 3S -0.00528 0.03318 0.06257 -0.12722 -0.01566 22 3PX -0.00336 0.00531 0.10962 0.00901 0.03495 23 3PY -0.01369 0.04242 0.01075 -0.09233 0.00475 24 3PZ 0.00238 -0.01063 0.02032 -0.02059 0.04579 25 4XX 0.00227 -0.00499 -0.00126 0.00696 0.00063 26 4YY -0.00698 0.01226 -0.00002 -0.00598 -0.00110 27 4ZZ 0.00297 -0.00672 -0.00035 0.01109 -0.00034 28 4XY 0.00005 -0.00010 0.01330 0.00062 -0.00048 29 4XZ -0.00043 0.00120 0.00055 -0.00204 0.00042 30 4YZ -0.00025 -0.00026 -0.00001 0.00122 0.01310 31 3 C 1S -0.00341 0.00805 0.00518 -0.01241 -0.00307 32 2S 0.00799 -0.01931 -0.01250 0.03302 0.00919 33 2PX -0.00013 -0.00049 -0.02109 0.00143 -0.00883 34 2PY 0.01143 -0.02691 -0.00684 0.03368 0.00518 35 2PZ 0.00945 -0.03038 -0.01522 0.03576 0.01473 36 3S 0.00706 -0.01922 -0.03005 0.02491 0.04787 37 3PX -0.00155 0.00072 -0.03301 -0.01268 -0.01350 38 3PY 0.00343 -0.00954 -0.01631 -0.00509 0.00176 39 3PZ 0.00614 -0.01691 -0.02829 0.02793 0.01867 40 4XX 0.00018 -0.00032 0.00004 0.00146 0.00054 41 4YY -0.00185 0.00428 -0.00018 -0.00989 -0.00142 42 4ZZ 0.00103 -0.00218 0.00229 0.00349 0.00131 43 4XY 0.00017 -0.00048 0.00264 0.00132 0.00153 44 4XZ -0.00043 0.00068 0.00707 -0.00076 0.00333 45 4YZ -0.00123 0.00226 0.00037 -0.00717 -0.00061 46 4 C 1S -0.00268 0.00518 0.00449 -0.00369 -0.00385 47 2S 0.00477 -0.00901 -0.01317 0.00692 0.00530 48 2PX -0.00575 0.00901 0.01476 -0.01710 -0.00024 49 2PY 0.00391 -0.00924 0.01092 -0.01170 0.02808 50 2PZ 0.00545 -0.01011 -0.01766 0.01847 -0.00079 51 3S 0.01276 -0.02471 -0.01194 0.02744 0.02149 52 3PX -0.00401 0.00652 0.00233 -0.02113 0.00157 53 3PY 0.00322 -0.00782 0.02237 -0.00754 0.02812 54 3PZ 0.00300 -0.00543 0.00003 0.01412 0.00024 55 4XX -0.00003 0.00016 0.00104 0.00096 0.00004 56 4YY -0.00013 0.00028 -0.00171 -0.00189 0.00034 57 4ZZ -0.00007 -0.00015 0.00005 0.00125 -0.00056 58 4XY -0.00012 0.00054 -0.00063 -0.00033 -0.00079 59 4XZ -0.00034 0.00061 0.00073 -0.00126 0.00051 60 4YZ 0.00016 -0.00069 -0.00022 -0.00093 0.00099 61 5 C 1S -0.00306 0.00583 0.00800 0.00177 -0.01006 62 2S 0.00645 -0.01548 -0.01869 -0.00611 0.02653 63 2PX -0.00665 0.01796 -0.01458 0.00155 -0.04035 64 2PY 0.00144 -0.00333 -0.00706 0.00385 0.00504 65 2PZ 0.01299 -0.03364 -0.02312 -0.01220 0.03949 66 3S 0.00807 -0.01543 -0.07164 0.00863 0.03253 67 3PX -0.00507 0.01254 -0.00726 -0.01112 -0.03982 68 3PY 0.00350 -0.00783 -0.01743 0.00438 0.01673 69 3PZ 0.00772 -0.01716 -0.00500 -0.00145 0.02930 70 4XX 0.00040 -0.00111 -0.00870 -0.00081 -0.00240 71 4YY 0.00066 -0.00161 -0.00031 -0.00172 0.00373 72 4ZZ -0.00193 0.00383 0.00968 0.00408 -0.00456 73 4XY -0.00036 0.00095 -0.00075 0.00158 -0.00273 74 4XZ 0.00028 -0.00057 -0.00043 -0.00099 0.00335 75 4YZ 0.00043 -0.00131 0.00132 -0.00070 0.00275 76 6 C 1S 0.01820 -0.03656 -0.01017 -0.03660 0.07343 77 2S -0.03387 0.06338 0.01982 0.07636 -0.14773 78 2PX 0.01248 -0.02889 0.18246 -0.00836 0.12423 79 2PY 0.03914 -0.07810 0.00827 -0.05067 0.15365 80 2PZ -0.06920 0.14401 0.15744 0.15692 -0.18241 81 3S -0.01204 0.03990 0.00230 0.05280 -0.16228 82 3PX -0.00123 0.00105 0.13402 0.00032 0.05752 83 3PY 0.01123 -0.02913 0.01795 -0.00611 0.06278 84 3PZ -0.01450 0.03845 0.08770 0.07192 -0.04940 85 4XX 0.00275 -0.00570 -0.00647 -0.00277 0.00709 86 4YY 0.00161 -0.00337 -0.00018 -0.01232 0.00173 87 4ZZ -0.00434 0.00759 0.00511 0.00900 0.00395 88 4XY -0.00115 0.00233 -0.00459 -0.00024 -0.00387 89 4XZ 0.00133 -0.00236 0.01199 -0.00174 0.00221 90 4YZ 0.00435 -0.00871 -0.00393 0.00305 0.00980 91 7 H 1S -0.06047 0.11437 -0.10772 0.13131 0.20428 92 2S -0.01307 0.02614 -0.10366 0.11573 0.18743 93 8 H 1S 0.01228 -0.02561 0.00302 0.04307 -0.02280 94 2S 0.01413 -0.02480 0.01687 0.08410 -0.04848 95 9 H 1S -0.00834 0.01854 0.00155 -0.03521 -0.00164 96 2S -0.01169 0.02553 -0.00346 -0.06911 -0.01170 97 10 H 1S -0.00129 0.00195 0.00672 0.00025 -0.00058 98 2S -0.00201 0.00358 0.02592 0.00482 0.00549 99 11 H 1S 0.00146 -0.00211 -0.03905 -0.00247 -0.01315 100 2S 0.00149 -0.00233 -0.03687 0.00132 -0.01423 101 12 H 1S 0.01202 -0.02505 0.00096 -0.03529 0.02659 102 2S 0.01331 -0.02557 0.00976 -0.07177 0.04539 103 13 H 1S -0.00765 0.01861 0.02815 0.01507 -0.01740 104 2S -0.01117 0.02682 0.07205 0.02255 -0.02835 105 14 H 1S -0.00054 0.00024 -0.00220 -0.00239 -0.00167 106 2S -0.00112 0.00003 0.00423 -0.00404 0.00328 107 15 C 1S -0.00021 0.00037 -0.00255 -0.00074 -0.00130 108 2S 0.00045 -0.00093 0.01070 0.00231 0.00345 109 2PX 0.00019 0.00090 0.00183 0.00183 -0.00043 110 2PY 0.00002 0.00104 -0.01262 -0.00063 -0.00513 111 2PZ 0.00044 0.00038 0.00406 -0.00065 -0.00103 112 3S 0.00163 -0.00175 0.00664 0.00142 0.00527 113 3PX 0.00074 -0.00010 -0.02493 -0.00075 -0.00664 114 3PY -0.00013 0.00005 -0.01588 -0.00148 -0.00358 115 3PZ 0.00020 -0.00051 0.00433 -0.00234 -0.00296 116 4XX -0.00009 -0.00044 -0.00044 -0.00025 -0.00041 117 4YY 0.00010 0.00015 -0.00024 0.00000 -0.00017 118 4ZZ -0.00004 0.00045 -0.00040 -0.00004 -0.00036 119 4XY -0.00002 -0.00011 0.00120 0.00009 0.00047 120 4XZ -0.00017 -0.00039 -0.00042 -0.00028 -0.00030 121 4YZ -0.00001 -0.00058 0.00206 -0.00005 0.00072 122 16 C 1S -0.00081 0.00203 -0.00961 -0.00215 -0.00592 123 2S 0.00108 -0.00181 0.02495 0.00412 0.01178 124 2PX 0.00283 -0.00628 0.07963 0.01587 0.04183 125 2PY 0.00030 -0.00018 -0.00869 -0.00476 -0.00047 126 2PZ 0.00256 -0.00486 0.07392 0.01329 0.03685 127 3S 0.00323 -0.01717 0.02582 0.00651 0.04043 128 3PX 0.00175 -0.00019 0.07630 0.02020 0.03054 129 3PY 0.00071 -0.00701 -0.03393 -0.00774 -0.00101 130 3PZ 0.00133 -0.00757 0.04357 0.00502 0.03447 131 4XX -0.00011 0.00030 0.00113 0.00025 0.00034 132 4YY -0.00013 0.00012 0.00060 -0.00051 0.00067 133 4ZZ -0.00033 0.00043 -0.00323 -0.00056 -0.00212 134 4XY 0.00019 -0.00064 0.00062 0.00022 0.00096 135 4XZ -0.00001 0.00032 -0.00079 0.00004 -0.00078 136 4YZ 0.00005 -0.00062 -0.00010 0.00000 0.00077 137 17 C 1S -0.00147 0.00122 -0.00411 -0.00076 -0.00342 138 2S 0.00106 -0.00455 0.01445 0.00061 0.01439 139 2PX 0.00434 -0.01454 0.01846 0.00451 0.02131 140 2PY 0.00049 -0.00143 0.00663 0.00325 0.00218 141 2PZ 0.00469 -0.01529 0.00156 0.00046 0.01566 142 3S 0.00628 0.00377 0.02071 0.00930 -0.00712 143 3PX 0.00386 -0.01646 0.02051 0.00477 0.03439 144 3PY 0.00121 -0.01053 -0.00788 -0.00273 0.01736 145 3PZ 0.00700 -0.00537 0.00983 0.00210 -0.00169 146 4XX -0.00017 0.00025 -0.00359 -0.00040 -0.00053 147 4YY -0.00029 -0.00008 0.00185 -0.00028 0.00138 148 4ZZ -0.00095 0.00042 -0.00117 -0.00018 -0.00156 149 4XY -0.00007 -0.00026 -0.00515 -0.00109 -0.00182 150 4XZ -0.00034 0.00041 -0.00639 -0.00051 -0.00303 151 4YZ 0.00007 -0.00025 -0.00503 -0.00085 -0.00227 152 18 H 1S 0.00050 0.00107 0.00436 0.00073 0.00111 153 2S 0.00031 0.00288 -0.01399 0.00266 -0.00045 154 19 H 1S -0.00026 -0.00090 -0.01476 -0.00167 -0.00642 155 2S -0.00046 -0.00318 -0.04093 -0.01070 -0.01043 156 20 H 1S -0.00109 0.00302 0.02316 0.00384 0.00499 157 2S -0.00149 0.00769 0.03343 0.00295 -0.00292 158 21 H 1S -0.00043 -0.00223 -0.00288 -0.00129 -0.00121 159 2S -0.00064 -0.00291 -0.02267 -0.00476 -0.01122 160 22 O 1S -0.00016 0.00196 -0.00628 0.00032 -0.00258 161 2S 0.00099 -0.00335 0.01491 -0.00049 0.00319 162 2PX 0.00076 -0.01201 0.02457 -0.00146 0.00916 163 2PY -0.00049 0.00001 -0.00757 -0.00366 -0.00455 164 2PZ -0.00063 -0.01549 0.01403 -0.00533 -0.00171 165 3S -0.00251 -0.00868 0.03776 -0.00003 0.02601 166 3PX -0.00043 -0.00850 0.01225 -0.00192 0.00782 167 3PY 0.00028 0.00156 -0.01626 -0.00301 -0.01028 168 3PZ -0.00024 -0.00918 0.00684 -0.00427 -0.00549 169 4XX 0.00010 -0.00042 -0.00075 -0.00008 -0.00040 170 4YY -0.00004 0.00018 0.00183 0.00015 -0.00016 171 4ZZ -0.00011 0.00126 -0.00155 0.00018 -0.00168 172 4XY 0.00000 0.00055 -0.00050 0.00025 -0.00059 173 4XZ -0.00013 0.00040 -0.00269 -0.00003 -0.00094 174 4YZ -0.00002 0.00061 -0.00133 0.00015 -0.00007 175 23 O 1S 0.00017 -0.00032 0.00064 -0.00007 0.00055 176 2S 0.00030 -0.00040 -0.00313 -0.00067 -0.00034 177 2PX -0.00062 -0.00051 -0.02006 -0.00058 -0.01189 178 2PY 0.00034 -0.00148 0.00167 0.00222 -0.00109 179 2PZ -0.00117 0.00069 -0.02971 -0.00332 -0.01574 180 3S -0.00277 0.00563 0.00737 0.00387 -0.00662 181 3PX -0.00096 0.00146 -0.01781 -0.00060 -0.01388 182 3PY -0.00088 0.00020 0.00990 0.00307 0.00115 183 3PZ -0.00122 0.00051 -0.03368 -0.00486 -0.01600 184 4XX 0.00038 -0.00036 0.00242 0.00028 0.00143 185 4YY 0.00014 -0.00032 0.00037 -0.00024 0.00065 186 4ZZ 0.00034 -0.00016 -0.00314 -0.00064 -0.00098 187 4XY -0.00004 0.00003 -0.00089 -0.00007 -0.00058 188 4XZ 0.00003 -0.00005 -0.00067 -0.00015 -0.00021 189 4YZ -0.00007 -0.00007 -0.00048 -0.00010 -0.00010 6 7 8 9 10 6 3S 0.23666 7 3PX 0.00653 0.14682 8 3PY -0.00804 0.02136 0.05806 9 3PZ 0.02201 0.04331 0.01312 0.05819 10 4XX -0.00857 0.00095 0.00047 0.00024 0.00073 11 4YY -0.00280 0.00122 -0.00303 0.00086 0.00012 12 4ZZ 0.00017 -0.00369 0.00273 -0.00117 0.00023 13 4XY -0.00508 -0.00039 0.00047 -0.00152 0.00013 14 4XZ -0.00603 -0.00244 -0.00263 -0.00329 0.00011 15 4YZ 0.00534 -0.00323 -0.00013 0.00261 0.00002 16 2 C 1S -0.00528 -0.00336 0.01369 0.00238 0.00227 17 2S 0.03319 0.00532 -0.04243 -0.01064 -0.00499 18 2PX 0.06256 0.10963 -0.01072 0.02031 -0.00125 19 2PY 0.12724 -0.00898 -0.09234 0.02058 -0.00696 20 2PZ -0.01565 0.03494 -0.00475 0.04579 0.00063 21 3S -0.00850 0.03447 -0.01714 0.00083 -0.00356 22 3PX 0.03448 0.07523 -0.00229 0.01982 -0.00081 23 3PY 0.01715 0.00230 -0.01732 0.01293 -0.00164 24 3PZ 0.00084 0.01982 -0.01293 0.01830 0.00021 25 4XX -0.00356 -0.00082 0.00164 0.00020 0.00030 26 4YY 0.01149 -0.00057 -0.00273 0.00085 -0.00045 27 4ZZ -0.00851 0.00037 0.00483 0.00041 0.00033 28 4XY -0.00173 0.00840 0.00185 0.00254 0.00007 29 4XZ 0.00212 0.00081 -0.00050 0.00078 0.00002 30 4YZ 0.00433 0.00212 -0.00016 0.00298 0.00010 31 3 C 1S -0.00220 -0.00079 -0.00504 0.00764 -0.00014 32 2S -0.01801 -0.00485 0.01555 -0.00396 0.00036 33 2PX 0.00517 -0.02906 -0.01320 -0.01656 -0.00090 34 2PY -0.08499 0.00004 0.04884 -0.00307 0.00028 35 2PZ 0.04252 0.00316 -0.01168 -0.04323 -0.00088 36 3S -0.00698 -0.00546 0.01195 0.00648 0.00071 37 3PX 0.02004 -0.02960 -0.02142 -0.02114 -0.00118 38 3PY -0.02322 -0.00540 0.00733 -0.00345 -0.00002 39 3PZ 0.02045 -0.01332 -0.00761 -0.02031 -0.00014 40 4XX -0.00182 0.00031 0.00178 0.00101 0.00010 41 4YY 0.00641 -0.00066 -0.00506 -0.00003 -0.00018 42 4ZZ -0.00234 0.00169 0.00134 -0.00003 0.00002 43 4XY -0.00039 0.00147 0.00022 0.00093 0.00005 44 4XZ 0.00340 0.00530 -0.00078 0.00191 -0.00005 45 4YZ 0.00410 0.00031 -0.00249 -0.00173 -0.00019 46 4 C 1S 0.01311 0.00380 -0.00348 -0.00236 -0.00035 47 2S -0.02268 -0.00985 0.00517 0.00299 0.00054 48 2PX 0.06530 0.02459 -0.01160 -0.01822 -0.00036 49 2PY -0.01718 0.01253 -0.00780 0.01601 -0.00008 50 2PZ -0.04683 -0.01384 0.02514 0.00413 0.00076 51 3S -0.06192 -0.01100 0.02380 0.01168 0.00171 52 3PX 0.03593 0.00872 -0.01072 -0.01061 -0.00035 53 3PY -0.01389 0.01969 0.00107 0.01567 0.00007 54 3PZ -0.02412 -0.00261 0.01506 0.00320 0.00046 55 4XX -0.00046 0.00163 0.00205 0.00065 0.00006 56 4YY 0.00085 -0.00143 -0.00180 0.00018 0.00000 57 4ZZ 0.00166 -0.00045 -0.00059 -0.00151 -0.00007 58 4XY -0.00174 -0.00133 0.00012 0.00093 -0.00001 59 4XZ 0.00292 0.00088 -0.00124 -0.00014 -0.00001 60 4YZ -0.00025 -0.00013 -0.00139 0.00026 0.00005 61 5 C 1S 0.00445 0.00641 0.00522 -0.00358 -0.00080 62 2S -0.01031 -0.01376 -0.00969 0.00673 0.00130 63 2PX -0.01306 -0.02221 0.01513 0.00044 -0.00055 64 2PY 0.01033 -0.00644 0.00586 -0.00698 0.00089 65 2PZ -0.02964 -0.01984 -0.03845 0.01134 0.00258 66 3S 0.01325 -0.04950 -0.02284 -0.00729 0.00150 67 3PX -0.00856 -0.01467 0.00355 -0.00516 -0.00067 68 3PY -0.00847 -0.01148 0.00722 -0.00017 0.00085 69 3PZ -0.00548 -0.00461 -0.01771 0.00544 0.00143 70 4XX -0.00076 -0.00586 -0.00178 -0.00163 -0.00001 71 4YY -0.00258 0.00027 -0.00013 0.00133 0.00005 72 4ZZ 0.00336 0.00567 0.00314 -0.00042 -0.00011 73 4XY -0.00144 -0.00151 0.00105 0.00007 -0.00001 74 4XZ -0.00060 0.00016 0.00100 0.00128 0.00005 75 4YZ -0.00064 0.00078 -0.00167 0.00106 0.00009 76 6 C 1S 0.00947 0.00716 -0.00664 0.00572 0.00197 77 2S 0.01598 -0.00750 0.01372 -0.03328 -0.00391 78 2PX -0.01394 0.12103 0.00595 0.06023 0.00460 79 2PY -0.09103 0.02349 0.00956 0.05156 0.00268 80 2PZ 0.06288 0.07217 0.08829 -0.01034 -0.00489 81 3S -0.02059 -0.01951 0.00712 -0.03123 -0.00338 82 3PX -0.00533 0.08766 0.01720 0.03953 0.00206 83 3PY -0.01665 0.01809 0.00191 0.01565 0.00127 84 3PZ 0.00408 0.04373 0.04173 0.00713 -0.00047 85 4XX -0.00163 -0.00328 -0.00219 0.00056 0.00031 86 4YY -0.00546 -0.00019 -0.00297 0.00071 -0.00004 87 4ZZ 0.00806 0.00416 0.00397 0.00238 -0.00013 88 4XY 0.00182 -0.00308 0.00027 -0.00168 -0.00014 89 4XZ -0.00125 0.00835 0.00080 0.00240 0.00008 90 4YZ -0.00542 -0.00080 -0.00012 0.00183 0.00041 91 7 H 1S 0.11163 -0.03753 0.03854 0.06087 -0.00203 92 2S 0.05136 -0.03642 0.02569 0.04161 0.00088 93 8 H 1S -0.06018 -0.00165 0.01990 0.00236 0.00081 94 2S -0.06560 0.00207 0.03592 0.00209 0.00146 95 9 H 1S 0.05321 -0.00062 -0.03275 0.00182 -0.00046 96 2S 0.05940 -0.00550 -0.04660 -0.00343 -0.00112 97 10 H 1S 0.02356 0.01370 0.00498 -0.00836 0.00027 98 2S 0.02297 0.02956 0.00938 0.00074 0.00023 99 11 H 1S -0.01503 -0.03448 -0.00227 -0.00079 0.00050 100 2S -0.01376 -0.02833 -0.00083 -0.00004 0.00001 101 12 H 1S -0.05395 0.00252 -0.00018 0.01405 -0.00034 102 2S -0.05132 0.00957 -0.00649 0.02119 0.00002 103 13 H 1S 0.02093 0.01981 0.02578 -0.00544 -0.00086 104 2S 0.02508 0.04659 0.03337 -0.00233 -0.00103 105 14 H 1S 0.01612 -0.00419 -0.01297 -0.00567 -0.00017 106 2S 0.02477 0.00013 -0.01711 -0.00733 -0.00038 107 15 C 1S 0.00095 -0.00300 -0.00022 -0.00183 -0.00009 108 2S 0.00127 0.01040 0.00173 0.00465 0.00005 109 2PX 0.00188 0.00523 0.00230 0.00312 0.00001 110 2PY 0.00091 -0.00693 -0.00236 -0.00256 -0.00017 111 2PZ -0.00741 0.00285 -0.00161 0.00213 0.00037 112 3S 0.00125 0.00937 0.00196 0.00541 0.00004 113 3PX 0.00035 -0.01784 -0.00140 -0.00728 0.00007 114 3PY 0.00330 -0.00999 -0.00366 -0.00533 -0.00030 115 3PZ 0.00190 -0.00053 -0.00216 -0.00404 0.00023 116 4XX 0.00161 -0.00123 -0.00034 -0.00156 0.00007 117 4YY -0.00058 0.00008 0.00009 0.00036 -0.00007 118 4ZZ -0.00114 0.00004 0.00003 0.00055 0.00000 119 4XY 0.00034 0.00088 -0.00002 0.00038 0.00005 120 4XZ 0.00144 -0.00114 -0.00035 -0.00147 0.00000 121 4YZ 0.00193 0.00131 -0.00034 -0.00071 0.00005 122 16 C 1S 0.00055 -0.00684 0.00000 -0.00510 -0.00014 123 2S 0.00015 0.01759 0.00211 0.00932 0.00020 124 2PX -0.01601 0.06941 0.02338 0.04611 0.00029 125 2PY -0.01388 -0.01267 -0.00347 -0.00076 0.00023 126 2PZ -0.01086 0.06698 0.02406 0.03744 0.00057 127 3S -0.01584 0.02582 0.00756 0.02020 0.00058 128 3PX -0.01134 0.06200 0.02275 0.03713 0.00019 129 3PY -0.00544 -0.02752 -0.00859 -0.01206 -0.00002 130 3PZ -0.00497 0.04224 0.01209 0.02569 0.00055 131 4XX -0.00046 0.00154 0.00065 0.00092 0.00000 132 4YY 0.00001 0.00039 -0.00041 0.00063 0.00001 133 4ZZ 0.00080 -0.00298 -0.00042 -0.00198 -0.00004 134 4XY 0.00111 0.00146 -0.00024 0.00013 -0.00005 135 4XZ -0.00195 -0.00054 0.00065 0.00062 0.00002 136 4YZ 0.00064 0.00051 -0.00063 0.00050 -0.00004 137 17 C 1S 0.00181 -0.00602 -0.00355 -0.00327 -0.00073 138 2S -0.00137 0.01485 0.00374 0.01038 0.00068 139 2PX 0.02214 0.02983 -0.00267 0.00667 -0.00075 140 2PY 0.01125 0.01357 0.00681 0.00129 0.00005 141 2PZ 0.00470 0.01379 -0.00870 0.01235 -0.00027 142 3S 0.00523 0.02070 0.00412 0.01027 0.00014 143 3PX 0.01597 0.02878 -0.00352 0.01177 0.00002 144 3PY -0.00057 0.00180 -0.00221 0.00331 0.00001 145 3PZ 0.00406 0.01374 -0.00166 0.00582 -0.00049 146 4XX -0.00201 -0.00155 -0.00031 0.00088 -0.00008 147 4YY -0.00025 0.00116 0.00011 0.00057 0.00000 148 4ZZ 0.00264 -0.00164 -0.00033 -0.00229 0.00003 149 4XY 0.00148 -0.00406 -0.00142 -0.00286 -0.00001 150 4XZ -0.00013 -0.00435 -0.00108 -0.00204 -0.00014 151 4YZ -0.00005 -0.00456 -0.00177 -0.00225 -0.00004 152 18 H 1S -0.00792 0.00601 0.00032 0.00599 0.00017 153 2S -0.01359 -0.00452 0.00105 0.00646 0.00001 154 19 H 1S 0.00977 -0.01278 -0.00787 -0.00834 -0.00030 155 2S 0.01501 -0.03174 -0.01640 -0.01834 -0.00041 156 20 H 1S 0.00797 0.01781 0.01075 0.00167 0.00048 157 2S 0.00758 0.02038 0.01380 0.00012 0.00043 158 21 H 1S 0.00699 -0.00700 -0.00194 -0.00765 0.00009 159 2S 0.01047 -0.02740 -0.00600 -0.02105 0.00027 160 22 O 1S 0.00144 -0.00170 0.00117 -0.00120 0.00003 161 2S -0.00728 0.00502 -0.00105 0.00429 0.00029 162 2PX 0.02297 0.00607 -0.00431 -0.01173 0.00189 163 2PY -0.00490 -0.01113 -0.00433 -0.00846 -0.00082 164 2PZ 0.05106 -0.00744 -0.01535 -0.03940 0.00109 165 3S -0.00297 0.01932 -0.00177 0.00850 0.00056 166 3PX 0.01867 -0.00006 -0.00418 -0.01154 0.00131 167 3PY -0.00434 -0.01578 -0.00375 -0.00898 -0.00067 168 3PZ 0.03327 -0.00943 -0.01008 -0.02902 0.00086 169 4XX 0.00091 -0.00020 -0.00041 -0.00044 -0.00003 170 4YY 0.00034 0.00150 0.00035 0.00067 0.00004 171 4ZZ -0.00145 -0.00106 0.00060 0.00020 -0.00004 172 4XY -0.00080 0.00012 0.00034 0.00044 -0.00009 173 4XZ 0.00037 -0.00183 -0.00029 -0.00077 -0.00007 174 4YZ -0.00217 -0.00051 0.00048 0.00129 -0.00002 175 23 O 1S -0.00149 0.00036 -0.00011 0.00205 0.00009 176 2S 0.00641 -0.00155 -0.00106 -0.00568 -0.00030 177 2PX 0.00855 -0.02170 -0.00218 -0.01804 0.00010 178 2PY 0.00835 0.00126 0.00103 -0.00503 -0.00007 179 2PZ -0.01133 -0.03542 0.00041 -0.01216 -0.00015 180 3S 0.00588 0.00152 0.00014 -0.00465 -0.00071 181 3PX 0.00559 -0.02050 -0.00227 -0.01530 0.00000 182 3PY 0.00722 0.00685 0.00142 -0.00110 -0.00011 183 3PZ -0.00619 -0.03489 -0.00288 -0.01450 -0.00016 184 4XX -0.00044 0.00213 0.00082 0.00124 0.00003 185 4YY 0.00061 0.00047 -0.00010 0.00001 0.00001 186 4ZZ -0.00002 -0.00210 -0.00084 -0.00107 -0.00001 187 4XY 0.00006 -0.00107 -0.00008 -0.00071 0.00001 188 4XZ -0.00034 -0.00041 0.00016 -0.00001 0.00000 189 4YZ -0.00041 -0.00051 0.00017 0.00003 -0.00001 11 12 13 14 15 11 4YY 0.00115 12 4ZZ -0.00055 0.00110 13 4XY 0.00010 -0.00021 0.00077 14 4XZ 0.00029 -0.00017 0.00002 0.00070 15 4YZ -0.00007 0.00015 -0.00032 -0.00039 0.00134 16 2 C 1S -0.00698 0.00297 -0.00004 -0.00043 0.00025 17 2S 0.01226 -0.00672 0.00009 0.00120 0.00026 18 2PX -0.00003 -0.00035 -0.01330 0.00055 0.00001 19 2PY 0.00598 -0.01109 0.00061 0.00205 0.00122 20 2PZ -0.00110 -0.00035 0.00048 0.00043 -0.01310 21 3S 0.01149 -0.00851 0.00172 0.00212 -0.00433 22 3PX -0.00057 0.00037 -0.00840 0.00081 -0.00212 23 3PY 0.00273 -0.00482 0.00184 0.00050 -0.00016 24 3PZ 0.00085 0.00041 -0.00254 0.00078 -0.00298 25 4XX -0.00045 0.00033 -0.00007 0.00002 -0.00010 26 4YY -0.00015 -0.00011 -0.00013 -0.00013 -0.00006 27 4ZZ -0.00011 0.00033 0.00030 -0.00007 0.00003 28 4XY 0.00013 -0.00030 0.00034 -0.00017 -0.00044 29 4XZ -0.00013 -0.00007 0.00017 0.00000 0.00026 30 4YZ 0.00006 -0.00003 -0.00044 -0.00026 0.00091 31 3 C 1S -0.00100 -0.00001 0.00018 0.00027 -0.00211 32 2S 0.00208 -0.00008 -0.00030 -0.00062 0.00444 33 2PX -0.00238 0.00204 -0.00905 0.00203 -0.00466 34 2PY 0.00428 -0.00059 0.00090 -0.00086 0.00633 35 2PZ 0.00262 0.00258 -0.00719 -0.00005 0.00605 36 3S 0.00177 0.00061 -0.00034 -0.00094 0.00699 37 3PX -0.00133 0.00192 -0.00702 0.00233 -0.00236 38 3PY 0.00120 0.00061 0.00063 -0.00008 0.00322 39 3PZ -0.00025 0.00243 -0.00475 -0.00025 0.00245 40 4XX -0.00014 0.00001 0.00025 -0.00002 -0.00016 41 4YY -0.00003 -0.00025 0.00002 0.00012 -0.00015 42 4ZZ 0.00017 0.00009 -0.00023 0.00001 -0.00012 43 4XY -0.00007 -0.00001 -0.00017 -0.00005 -0.00015 44 4XZ -0.00008 0.00001 -0.00047 0.00007 -0.00009 45 4YZ 0.00038 -0.00028 -0.00009 0.00005 0.00029 46 4 C 1S -0.00016 0.00006 -0.00019 0.00011 0.00014 47 2S 0.00029 -0.00012 0.00042 -0.00015 -0.00067 48 2PX 0.00029 -0.00036 0.00099 -0.00019 0.00117 49 2PY 0.00184 -0.00130 -0.00100 0.00036 0.00007 50 2PZ -0.00088 0.00025 0.00074 -0.00048 -0.00095 51 3S 0.00200 -0.00190 0.00316 -0.00126 -0.00103 52 3PX 0.00052 -0.00053 0.00054 -0.00016 0.00135 53 3PY 0.00223 -0.00173 -0.00070 0.00043 0.00022 54 3PZ -0.00037 -0.00022 0.00025 -0.00036 -0.00098 55 4XX 0.00001 -0.00005 0.00043 -0.00007 0.00011 56 4YY -0.00009 0.00003 -0.00006 0.00001 -0.00010 57 4ZZ 0.00003 0.00008 -0.00040 0.00004 0.00011 58 4XY 0.00007 -0.00016 -0.00004 0.00014 -0.00020 59 4XZ -0.00004 0.00002 0.00000 0.00002 -0.00009 60 4YZ -0.00002 0.00011 0.00006 -0.00013 0.00019 61 5 C 1S 0.00084 -0.00123 -0.00009 0.00097 -0.00088 62 2S -0.00166 0.00202 0.00010 -0.00212 0.00188 63 2PX 0.00297 -0.00498 -0.00083 0.00442 -0.00293 64 2PY -0.00122 0.00142 0.00141 -0.00173 0.00217 65 2PZ -0.00318 0.00489 0.00066 -0.00494 0.00269 66 3S -0.00463 0.00425 -0.00151 -0.00276 0.00347 67 3PX 0.00173 -0.00267 0.00010 0.00257 -0.00249 68 3PY 0.00016 0.00012 0.00119 -0.00113 0.00223 69 3PZ -0.00177 0.00200 -0.00006 -0.00265 0.00177 70 4XX -0.00013 0.00034 -0.00024 0.00028 0.00002 71 4YY 0.00035 -0.00027 0.00006 0.00006 -0.00004 72 4ZZ -0.00012 -0.00016 0.00026 -0.00023 -0.00020 73 4XY -0.00008 -0.00007 -0.00006 0.00010 -0.00004 74 4XZ 0.00025 -0.00033 -0.00008 0.00020 0.00006 75 4YZ 0.00006 0.00005 0.00005 -0.00018 0.00002 76 6 C 1S 0.00121 -0.00362 -0.00128 0.00125 0.00482 77 2S -0.00333 0.00683 0.00250 -0.00243 -0.00896 78 2PX 0.00045 -0.00425 0.00552 -0.00985 0.00406 79 2PY 0.01327 -0.00905 0.00056 0.00317 -0.00230 80 2PZ -0.00352 -0.00331 0.00434 -0.00244 -0.00890 81 3S -0.00244 0.00650 0.00289 0.00010 -0.01073 82 3PX 0.00142 -0.00442 0.00489 -0.00561 0.00132 83 3PY 0.00390 -0.00290 -0.00013 -0.00002 -0.00060 84 3PZ -0.00120 -0.00262 0.00337 -0.00236 -0.00332 85 4XX -0.00012 0.00007 -0.00022 0.00014 0.00052 86 4YY 0.00096 -0.00069 0.00013 0.00045 -0.00038 87 4ZZ -0.00047 0.00016 -0.00017 -0.00046 0.00038 88 4XY -0.00005 0.00003 0.00001 0.00021 0.00005 89 4XZ 0.00026 -0.00040 -0.00009 0.00017 -0.00030 90 4YZ -0.00008 0.00031 -0.00014 -0.00007 0.00039 91 7 H 1S -0.00398 0.00567 -0.00596 -0.00815 0.01197 92 2S -0.00348 0.00600 -0.00552 -0.00608 0.01152 93 8 H 1S 0.00187 0.00087 0.00413 0.00003 -0.00776 94 2S -0.00152 0.00200 0.00450 -0.00047 -0.00806 95 9 H 1S -0.00128 -0.00063 -0.00001 0.00045 -0.00187 96 2S -0.00111 -0.00081 -0.00060 0.00118 -0.00241 97 10 H 1S -0.00023 0.00005 0.00205 -0.00071 0.00073 98 2S -0.00044 0.00039 0.00214 -0.00074 0.00096 99 11 H 1S 0.00001 -0.00025 -0.00095 0.00152 -0.00018 100 2S 0.00008 0.00050 -0.00209 0.00261 -0.00057 101 12 H 1S 0.00812 -0.00390 0.00110 0.00251 -0.00540 102 2S 0.00887 -0.00647 0.00127 0.00294 -0.00315 103 13 H 1S 0.00025 -0.00164 0.00075 0.00061 -0.00052 104 2S 0.00042 -0.00286 0.00152 0.00015 -0.00176 105 14 H 1S 0.00009 0.00061 -0.00118 0.00007 0.00062 106 2S -0.00011 0.00099 -0.00307 0.00015 0.00105 107 15 C 1S 0.00001 -0.00012 0.00007 -0.00017 0.00003 108 2S -0.00008 0.00036 -0.00038 0.00037 -0.00012 109 2PX 0.00020 0.00074 -0.00013 0.00031 0.00002 110 2PY 0.00003 0.00072 -0.00085 0.00048 -0.00029 111 2PZ 0.00024 -0.00003 -0.00004 -0.00002 -0.00005 112 3S -0.00007 0.00060 -0.00040 0.00059 -0.00008 113 3PX -0.00005 0.00013 0.00075 -0.00012 0.00037 114 3PY -0.00019 0.00076 -0.00114 0.00051 -0.00010 115 3PZ -0.00008 -0.00071 0.00007 -0.00021 -0.00012 116 4XX -0.00006 -0.00019 0.00006 -0.00005 -0.00002 117 4YY 0.00001 0.00006 -0.00001 0.00003 0.00001 118 4ZZ 0.00006 0.00007 0.00001 0.00000 0.00002 119 4XY 0.00001 -0.00007 0.00009 -0.00002 0.00002 120 4XZ -0.00009 -0.00016 0.00003 -0.00003 -0.00001 121 4YZ -0.00002 -0.00013 0.00014 -0.00003 0.00003 122 16 C 1S -0.00010 0.00004 0.00000 -0.00007 -0.00005 123 2S 0.00011 -0.00016 -0.00028 0.00010 -0.00032 124 2PX -0.00035 0.00074 -0.00042 0.00113 0.00001 125 2PY 0.00051 -0.00118 0.00071 -0.00026 0.00007 126 2PZ -0.00016 0.00058 0.00046 0.00087 0.00003 127 3S 0.00130 -0.00033 -0.00078 0.00070 0.00103 128 3PX -0.00030 0.00036 -0.00031 0.00039 -0.00091 129 3PY 0.00056 -0.00039 -0.00069 0.00028 0.00071 130 3PZ 0.00012 0.00040 -0.00021 0.00058 0.00087 131 4XX 0.00004 0.00008 0.00016 -0.00003 0.00005 132 4YY 0.00000 0.00000 -0.00008 0.00003 -0.00004 133 4ZZ -0.00003 -0.00006 0.00002 -0.00005 0.00001 134 4XY -0.00008 0.00023 -0.00031 0.00019 -0.00002 135 4XZ 0.00006 -0.00007 0.00031 -0.00005 0.00011 136 4YZ -0.00008 0.00020 -0.00030 0.00021 -0.00004 137 17 C 1S -0.00019 -0.00079 0.00064 -0.00042 0.00008 138 2S -0.00014 0.00054 -0.00110 0.00088 -0.00014 139 2PX -0.00203 0.00379 -0.00483 0.00371 -0.00084 140 2PY -0.00055 0.00138 -0.00092 0.00057 -0.00005 141 2PZ -0.00171 0.00331 -0.00453 0.00410 -0.00075 142 3S -0.00167 0.00223 -0.00139 0.00138 -0.00157 143 3PX -0.00135 0.00275 -0.00429 0.00246 0.00007 144 3PY 0.00028 0.00112 -0.00220 0.00125 0.00037 145 3PZ -0.00116 0.00202 -0.00254 0.00261 -0.00142 146 4XX 0.00002 0.00034 -0.00016 0.00009 0.00004 147 4YY 0.00008 -0.00010 0.00001 -0.00003 -0.00002 148 4ZZ -0.00005 -0.00020 0.00016 -0.00007 0.00003 149 4XY 0.00003 -0.00001 -0.00002 0.00001 -0.00002 150 4XZ -0.00004 0.00024 -0.00009 0.00012 0.00001 151 4YZ -0.00001 -0.00005 -0.00005 0.00003 -0.00003 152 18 H 1S 0.00029 0.00050 -0.00017 0.00018 0.00001 153 2S 0.00042 0.00117 0.00023 0.00015 0.00039 154 19 H 1S -0.00033 0.00053 -0.00141 0.00031 -0.00024 155 2S -0.00052 0.00087 -0.00233 0.00077 0.00015 156 20 H 1S 0.00024 -0.00076 0.00114 -0.00097 0.00011 157 2S 0.00047 -0.00211 0.00285 -0.00166 -0.00013 158 21 H 1S -0.00041 -0.00097 0.00025 -0.00031 -0.00007 159 2S -0.00060 -0.00197 0.00113 -0.00088 0.00011 160 22 O 1S 0.00028 0.00067 -0.00020 0.00018 -0.00005 161 2S -0.00039 -0.00127 0.00052 -0.00032 -0.00006 162 2PX -0.00082 -0.00346 0.00192 -0.00084 0.00022 163 2PY -0.00040 -0.00045 -0.00018 -0.00034 -0.00009 164 2PZ -0.00148 -0.00451 0.00238 -0.00090 -0.00001 165 3S -0.00028 -0.00241 0.00047 -0.00121 0.00080 166 3PX -0.00044 -0.00271 0.00152 -0.00093 0.00048 167 3PY -0.00032 -0.00014 0.00013 -0.00014 -0.00010 168 3PZ -0.00085 -0.00364 0.00237 -0.00098 0.00000 169 4XX -0.00010 0.00012 -0.00017 0.00017 -0.00007 170 4YY 0.00003 0.00001 0.00003 0.00002 -0.00007 171 4ZZ 0.00006 0.00005 0.00013 -0.00009 0.00001 172 4XY 0.00003 0.00014 -0.00008 0.00003 -0.00004 173 4XZ -0.00002 0.00007 -0.00003 0.00004 0.00001 174 4YZ 0.00009 0.00013 -0.00005 -0.00001 0.00001 175 23 O 1S 0.00005 -0.00009 0.00039 0.00001 0.00016 176 2S -0.00012 0.00025 -0.00091 0.00006 -0.00020 177 2PX -0.00069 -0.00045 -0.00128 -0.00034 -0.00087 178 2PY -0.00036 0.00042 -0.00035 0.00013 -0.00017 179 2PZ -0.00070 -0.00152 -0.00076 -0.00058 -0.00064 180 3S -0.00058 0.00027 -0.00184 0.00001 -0.00139 181 3PX -0.00055 -0.00055 -0.00063 -0.00044 -0.00081 182 3PY -0.00039 0.00036 -0.00066 0.00009 -0.00040 183 3PZ -0.00043 -0.00104 -0.00052 -0.00047 -0.00035 184 4XX 0.00000 -0.00003 0.00005 0.00001 0.00004 185 4YY 0.00000 0.00003 -0.00008 0.00003 0.00002 186 4ZZ 0.00005 0.00005 0.00003 0.00001 0.00007 187 4XY -0.00002 -0.00004 -0.00002 -0.00001 -0.00004 188 4XZ 0.00001 -0.00003 0.00012 0.00000 0.00004 189 4YZ -0.00004 -0.00001 -0.00008 0.00002 -0.00002 16 17 18 19 20 16 2 C 1S 2.05282 17 2S -0.06255 0.32755 18 2PX -0.00140 0.00251 0.35515 19 2PY 0.00096 0.00036 -0.00139 0.41443 20 2PZ -0.00131 -0.00543 -0.03125 0.00023 0.40211 21 3S -0.15830 0.24228 0.00291 0.01317 0.04226 22 3PX 0.00113 -0.00315 0.21933 -0.01072 0.03527 23 3PY 0.00251 -0.01345 -0.02696 0.13648 -0.00083 24 3PZ -0.00982 0.03047 0.04209 -0.01216 0.12272 25 4XX -0.01240 -0.01304 0.00071 -0.00285 0.00347 26 4YY -0.01693 -0.00310 0.00128 0.01322 0.00403 27 4ZZ -0.01781 -0.00166 -0.00663 -0.01342 -0.00166 28 4XY -0.00134 0.00254 -0.00125 -0.00159 0.00728 29 4XZ 0.00350 -0.00743 -0.00287 0.00739 -0.00687 30 4YZ 0.00175 -0.00281 0.00873 0.00073 -0.01435 31 3 C 1S 0.01820 -0.03656 -0.01017 0.03659 0.07344 32 2S -0.03388 0.06338 0.01983 -0.07635 -0.14774 33 2PX 0.01248 -0.02889 0.18249 0.00838 0.12424 34 2PY -0.03914 0.07809 -0.00825 -0.05065 -0.15361 35 2PZ -0.06920 0.14402 0.15745 -0.15687 -0.18245 36 3S -0.01204 0.03990 0.00234 -0.05278 -0.16228 37 3PX -0.00123 0.00105 0.13404 -0.00030 0.05751 38 3PY -0.01122 0.02913 -0.01793 -0.00610 -0.06277 39 3PZ -0.01450 0.03845 0.08770 -0.07190 -0.04941 40 4XX 0.00274 -0.00570 -0.00647 0.00276 0.00709 41 4YY 0.00162 -0.00337 -0.00018 0.01232 0.00174 42 4ZZ -0.00434 0.00759 0.00511 -0.00900 0.00395 43 4XY 0.00115 -0.00233 0.00459 -0.00024 0.00387 44 4XZ 0.00133 -0.00236 0.01199 0.00174 0.00221 45 4YZ -0.00435 0.00871 0.00393 0.00305 -0.00980 46 4 C 1S -0.00306 0.00583 0.00800 -0.00176 -0.01006 47 2S 0.00645 -0.01548 -0.01868 0.00610 0.02653 48 2PX -0.00664 0.01796 -0.01458 -0.00155 -0.04034 49 2PY -0.00145 0.00334 0.00706 0.00385 -0.00505 50 2PZ 0.01299 -0.03365 -0.02311 0.01219 0.03950 51 3S 0.00807 -0.01543 -0.07166 -0.00866 0.03254 52 3PX -0.00507 0.01254 -0.00725 0.01113 -0.03981 53 3PY -0.00350 0.00783 0.01741 0.00438 -0.01674 54 3PZ 0.00772 -0.01717 -0.00501 0.00144 0.02931 55 4XX 0.00040 -0.00111 -0.00869 0.00080 -0.00240 56 4YY 0.00066 -0.00161 -0.00031 0.00172 0.00373 57 4ZZ -0.00193 0.00383 0.00968 -0.00408 -0.00456 58 4XY 0.00036 -0.00095 0.00075 0.00158 0.00273 59 4XZ 0.00028 -0.00057 -0.00042 0.00098 0.00335 60 4YZ -0.00043 0.00131 -0.00133 -0.00070 -0.00275 61 5 C 1S -0.00268 0.00519 0.00449 0.00369 -0.00385 62 2S 0.00477 -0.00902 -0.01318 -0.00692 0.00530 63 2PX -0.00575 0.00901 0.01475 0.01711 -0.00024 64 2PY -0.00392 0.00924 -0.01090 -0.01171 -0.02808 65 2PZ 0.00544 -0.01011 -0.01766 -0.01848 -0.00080 66 3S 0.01276 -0.02471 -0.01193 -0.02743 0.02149 67 3PX -0.00401 0.00652 0.00231 0.02113 0.00156 68 3PY -0.00322 0.00783 -0.02236 -0.00754 -0.02813 69 3PZ 0.00299 -0.00542 0.00005 -0.01411 0.00023 70 4XX -0.00003 0.00016 0.00104 -0.00096 0.00004 71 4YY -0.00013 0.00028 -0.00171 0.00189 0.00034 72 4ZZ -0.00007 -0.00015 0.00005 -0.00125 -0.00056 73 4XY 0.00012 -0.00054 0.00063 -0.00033 0.00079 74 4XZ -0.00034 0.00061 0.00073 0.00126 0.00052 75 4YZ -0.00016 0.00069 0.00022 -0.00093 -0.00099 76 6 C 1S -0.00341 0.00805 0.00518 0.01241 -0.00307 77 2S 0.00799 -0.01931 -0.01249 -0.03302 0.00919 78 2PX -0.00013 -0.00050 -0.02109 -0.00144 -0.00883 79 2PY -0.01143 0.02691 0.00683 0.03368 -0.00518 80 2PZ 0.00945 -0.03038 -0.01521 -0.03576 0.01473 81 3S 0.00707 -0.01923 -0.03008 -0.02492 0.04786 82 3PX -0.00155 0.00071 -0.03301 0.01268 -0.01350 83 3PY -0.00344 0.00954 0.01633 -0.00508 -0.00176 84 3PZ 0.00614 -0.01691 -0.02827 -0.02794 0.01867 85 4XX 0.00018 -0.00032 0.00004 -0.00146 0.00054 86 4YY -0.00185 0.00428 -0.00018 0.00989 -0.00142 87 4ZZ 0.00103 -0.00218 0.00230 -0.00349 0.00132 88 4XY -0.00017 0.00048 -0.00264 0.00132 -0.00153 89 4XZ -0.00043 0.00068 0.00707 0.00076 0.00333 90 4YZ 0.00123 -0.00226 -0.00037 -0.00717 0.00061 91 7 H 1S 0.01228 -0.02561 0.00303 -0.04306 -0.02281 92 2S 0.01413 -0.02480 0.01689 -0.08409 -0.04848 93 8 H 1S -0.06047 0.11437 -0.10769 -0.13135 0.20427 94 2S -0.01307 0.02613 -0.10363 -0.11577 0.18743 95 9 H 1S 0.01202 -0.02505 0.00095 0.03529 0.02659 96 2S 0.01331 -0.02557 0.00975 0.07177 0.04540 97 10 H 1S 0.00146 -0.00211 -0.03904 0.00246 -0.01316 98 2S 0.00149 -0.00232 -0.03686 -0.00134 -0.01425 99 11 H 1S -0.00129 0.00194 0.00672 -0.00025 -0.00058 100 2S -0.00202 0.00358 0.02594 -0.00482 0.00549 101 12 H 1S -0.00834 0.01853 0.00154 0.03521 -0.00164 102 2S -0.01169 0.02553 -0.00348 0.06911 -0.01169 103 13 H 1S -0.00055 0.00025 -0.00219 0.00239 -0.00167 104 2S -0.00112 0.00004 0.00426 0.00404 0.00328 105 14 H 1S -0.00765 0.01861 0.02816 -0.01506 -0.01740 106 2S -0.01117 0.02682 0.07207 -0.02254 -0.02834 107 15 C 1S -0.00021 0.00037 -0.00255 0.00074 -0.00130 108 2S 0.00045 -0.00093 0.01070 -0.00231 0.00345 109 2PX 0.00019 0.00090 0.00183 -0.00183 -0.00043 110 2PY -0.00002 -0.00104 0.01262 -0.00063 0.00513 111 2PZ 0.00044 0.00038 0.00406 0.00065 -0.00103 112 3S 0.00163 -0.00175 0.00663 -0.00142 0.00527 113 3PX 0.00074 -0.00010 -0.02492 0.00074 -0.00664 114 3PY 0.00013 -0.00005 0.01588 -0.00147 0.00357 115 3PZ 0.00020 -0.00051 0.00433 0.00234 -0.00296 116 4XX -0.00009 -0.00044 -0.00044 0.00025 -0.00041 117 4YY 0.00010 0.00015 -0.00024 0.00000 -0.00017 118 4ZZ -0.00004 0.00045 -0.00040 0.00004 -0.00036 119 4XY 0.00002 0.00011 -0.00120 0.00009 -0.00047 120 4XZ -0.00017 -0.00039 -0.00042 0.00028 -0.00030 121 4YZ 0.00001 0.00058 -0.00206 -0.00005 -0.00072 122 16 C 1S -0.00147 0.00122 -0.00411 0.00076 -0.00342 123 2S 0.00106 -0.00455 0.01445 -0.00061 0.01439 124 2PX 0.00434 -0.01454 0.01846 -0.00451 0.02131 125 2PY -0.00049 0.00143 -0.00663 0.00325 -0.00218 126 2PZ 0.00469 -0.01528 0.00157 -0.00047 0.01565 127 3S 0.00628 0.00377 0.02069 -0.00929 -0.00712 128 3PX 0.00386 -0.01646 0.02050 -0.00477 0.03438 129 3PY -0.00121 0.01053 0.00788 -0.00272 -0.01736 130 3PZ 0.00700 -0.00537 0.00982 -0.00210 -0.00169 131 4XX -0.00017 0.00025 -0.00359 0.00040 -0.00053 132 4YY -0.00029 -0.00008 0.00185 0.00028 0.00138 133 4ZZ -0.00095 0.00042 -0.00117 0.00018 -0.00156 134 4XY 0.00007 0.00026 0.00515 -0.00108 0.00182 135 4XZ -0.00034 0.00041 -0.00639 0.00051 -0.00302 136 4YZ -0.00007 0.00025 0.00503 -0.00085 0.00227 137 17 C 1S -0.00081 0.00203 -0.00961 0.00215 -0.00592 138 2S 0.00108 -0.00181 0.02494 -0.00412 0.01178 139 2PX 0.00283 -0.00628 0.07962 -0.01585 0.04182 140 2PY -0.00030 0.00018 0.00869 -0.00475 0.00047 141 2PZ 0.00256 -0.00486 0.07391 -0.01328 0.03684 142 3S 0.00322 -0.01718 0.02582 -0.00652 0.04043 143 3PX 0.00175 -0.00019 0.07629 -0.02019 0.03053 144 3PY -0.00071 0.00701 0.03392 -0.00773 0.00101 145 3PZ 0.00133 -0.00757 0.04357 -0.00501 0.03447 146 4XX -0.00011 0.00030 0.00113 -0.00025 0.00034 147 4YY -0.00013 0.00012 0.00060 0.00051 0.00067 148 4ZZ -0.00033 0.00043 -0.00323 0.00056 -0.00212 149 4XY -0.00019 0.00064 -0.00062 0.00022 -0.00096 150 4XZ -0.00001 0.00032 -0.00079 -0.00004 -0.00078 151 4YZ -0.00005 0.00062 0.00010 0.00000 -0.00077 152 18 H 1S 0.00050 0.00107 0.00436 -0.00073 0.00111 153 2S 0.00031 0.00288 -0.01399 -0.00266 -0.00045 154 19 H 1S -0.00109 0.00302 0.02316 -0.00384 0.00499 155 2S -0.00149 0.00769 0.03343 -0.00293 -0.00291 156 20 H 1S -0.00026 -0.00090 -0.01477 0.00167 -0.00642 157 2S -0.00046 -0.00318 -0.04093 0.01069 -0.01043 158 21 H 1S -0.00043 -0.00223 -0.00288 0.00129 -0.00121 159 2S -0.00064 -0.00291 -0.02267 0.00476 -0.01121 160 22 O 1S 0.00017 -0.00032 0.00064 0.00007 0.00055 161 2S 0.00030 -0.00040 -0.00313 0.00067 -0.00034 162 2PX -0.00062 -0.00050 -0.02006 0.00058 -0.01189 163 2PY -0.00034 0.00148 -0.00167 0.00222 0.00109 164 2PZ -0.00118 0.00070 -0.02970 0.00331 -0.01573 165 3S -0.00277 0.00563 0.00737 -0.00387 -0.00662 166 3PX -0.00096 0.00146 -0.01781 0.00060 -0.01388 167 3PY 0.00088 -0.00020 -0.00990 0.00307 -0.00115 168 3PZ -0.00123 0.00051 -0.03368 0.00485 -0.01599 169 4XX 0.00038 -0.00036 0.00242 -0.00028 0.00143 170 4YY 0.00014 -0.00032 0.00037 0.00024 0.00065 171 4ZZ 0.00034 -0.00016 -0.00314 0.00064 -0.00098 172 4XY 0.00004 -0.00003 0.00089 -0.00007 0.00058 173 4XZ 0.00003 -0.00005 -0.00067 0.00015 -0.00021 174 4YZ 0.00007 0.00007 0.00048 -0.00010 0.00010 175 23 O 1S -0.00016 0.00196 -0.00628 -0.00032 -0.00258 176 2S 0.00099 -0.00335 0.01491 0.00050 0.00319 177 2PX 0.00076 -0.01201 0.02456 0.00146 0.00916 178 2PY 0.00049 -0.00001 0.00757 -0.00365 0.00455 179 2PZ -0.00063 -0.01549 0.01403 0.00533 -0.00171 180 3S -0.00251 -0.00868 0.03776 0.00003 0.02601 181 3PX -0.00044 -0.00850 0.01225 0.00192 0.00782 182 3PY -0.00028 -0.00156 0.01626 -0.00301 0.01028 183 3PZ -0.00024 -0.00918 0.00683 0.00427 -0.00549 184 4XX 0.00010 -0.00042 -0.00076 0.00008 -0.00040 185 4YY -0.00004 0.00018 0.00183 -0.00015 -0.00016 186 4ZZ -0.00011 0.00126 -0.00155 -0.00018 -0.00168 187 4XY 0.00000 -0.00055 0.00050 0.00025 0.00059 188 4XZ -0.00013 0.00040 -0.00269 0.00003 -0.00094 189 4YZ 0.00002 -0.00061 0.00133 0.00015 0.00007 21 22 23 24 25 21 3S 0.23665 22 3PX 0.00652 0.14682 23 3PY 0.00804 -0.02134 0.05806 24 3PZ 0.02201 0.04331 -0.01311 0.05819 25 4XX -0.00857 0.00095 -0.00047 0.00024 0.00073 26 4YY -0.00280 0.00121 0.00303 0.00086 0.00012 27 4ZZ 0.00017 -0.00369 -0.00273 -0.00118 0.00023 28 4XY 0.00508 0.00039 0.00047 0.00152 -0.00013 29 4XZ -0.00603 -0.00244 0.00263 -0.00329 0.00011 30 4YZ -0.00535 0.00323 -0.00013 -0.00261 -0.00002 31 3 C 1S 0.00947 0.00716 0.00664 0.00572 0.00197 32 2S 0.01598 -0.00750 -0.01372 -0.03328 -0.00391 33 2PX -0.01396 0.12104 -0.00594 0.06024 0.00460 34 2PY 0.09103 -0.02348 0.00957 -0.05154 -0.00268 35 2PZ 0.06288 0.07217 -0.08827 -0.01035 -0.00488 36 3S -0.02057 -0.01948 -0.00712 -0.03123 -0.00338 37 3PX -0.00534 0.08766 -0.01719 0.03953 0.00206 38 3PY 0.01666 -0.01807 0.00191 -0.01564 -0.00127 39 3PZ 0.00407 0.04372 -0.04173 0.00713 -0.00047 40 4XX -0.00163 -0.00328 0.00219 0.00056 0.00031 41 4YY -0.00546 -0.00019 0.00297 0.00071 -0.00004 42 4ZZ 0.00806 0.00416 -0.00397 0.00238 -0.00013 43 4XY -0.00182 0.00308 0.00027 0.00168 0.00014 44 4XZ -0.00125 0.00835 -0.00080 0.00240 0.00008 45 4YZ 0.00542 0.00080 -0.00012 -0.00183 -0.00041 46 4 C 1S 0.00444 0.00641 -0.00522 -0.00358 -0.00080 47 2S -0.01030 -0.01376 0.00969 0.00673 0.00130 48 2PX -0.01306 -0.02221 -0.01513 0.00045 -0.00055 49 2PY -0.01032 0.00644 0.00586 0.00697 -0.00089 50 2PZ -0.02962 -0.01983 0.03845 0.01133 0.00258 51 3S 0.01325 -0.04951 0.02283 -0.00728 0.00150 52 3PX -0.00855 -0.01467 -0.00355 -0.00516 -0.00067 53 3PY 0.00847 0.01147 0.00722 0.00016 -0.00085 54 3PZ -0.00547 -0.00461 0.01771 0.00544 0.00143 55 4XX -0.00076 -0.00586 0.00178 -0.00163 -0.00001 56 4YY -0.00258 0.00026 0.00013 0.00133 0.00005 57 4ZZ 0.00336 0.00567 -0.00314 -0.00042 -0.00011 58 4XY 0.00144 0.00150 0.00105 -0.00007 0.00001 59 4XZ -0.00060 0.00016 -0.00100 0.00128 0.00005 60 4YZ 0.00064 -0.00078 -0.00167 -0.00106 -0.00009 61 5 C 1S 0.01311 0.00381 0.00348 -0.00236 -0.00035 62 2S -0.02268 -0.00986 -0.00517 0.00298 0.00054 63 2PX 0.06531 0.02460 0.01162 -0.01822 -0.00036 64 2PY 0.01718 -0.01251 -0.00780 -0.01600 0.00008 65 2PZ -0.04681 -0.01384 -0.02513 0.00412 0.00076 66 3S -0.06190 -0.01100 -0.02380 0.01167 0.00171 67 3PX 0.03593 0.00871 0.01073 -0.01062 -0.00035 68 3PY 0.01390 -0.01969 0.00106 -0.01567 -0.00006 69 3PZ -0.02410 -0.00260 -0.01505 0.00319 0.00046 70 4XX -0.00046 0.00163 -0.00205 0.00065 0.00006 71 4YY 0.00085 -0.00143 0.00180 0.00018 0.00000 72 4ZZ 0.00166 -0.00045 0.00058 -0.00151 -0.00007 73 4XY 0.00174 0.00133 0.00012 -0.00093 0.00001 74 4XZ 0.00292 0.00088 0.00124 -0.00014 -0.00001 75 4YZ 0.00025 0.00013 -0.00139 -0.00026 -0.00005 76 6 C 1S -0.00219 -0.00079 0.00504 0.00764 -0.00014 77 2S -0.01800 -0.00485 -0.01555 -0.00396 0.00036 78 2PX 0.00514 -0.02906 0.01318 -0.01654 -0.00090 79 2PY 0.08499 -0.00006 0.04883 0.00308 -0.00028 80 2PZ 0.04252 0.00316 0.01168 -0.04323 -0.00089 81 3S -0.00699 -0.00548 -0.01195 0.00647 0.00071 82 3PX 0.02002 -0.02960 0.02141 -0.02112 -0.00118 83 3PY 0.02323 0.00540 0.00733 0.00345 0.00002 84 3PZ 0.02045 -0.01332 0.00760 -0.02031 -0.00014 85 4XX -0.00182 0.00031 -0.00178 0.00101 0.00010 86 4YY 0.00642 -0.00066 0.00506 -0.00003 -0.00018 87 4ZZ -0.00234 0.00170 -0.00134 -0.00003 0.00002 88 4XY 0.00039 -0.00147 0.00021 -0.00093 -0.00005 89 4XZ 0.00340 0.00530 0.00078 0.00191 -0.00005 90 4YZ -0.00410 -0.00031 -0.00249 0.00173 0.00020 91 7 H 1S -0.06018 -0.00164 -0.01990 0.00236 0.00081 92 2S -0.06560 0.00208 -0.03591 0.00209 0.00147 93 8 H 1S 0.11162 -0.03752 -0.03856 0.06087 -0.00203 94 2S 0.05136 -0.03641 -0.02570 0.04161 0.00088 95 9 H 1S -0.05395 0.00252 0.00018 0.01405 -0.00033 96 2S -0.05132 0.00956 0.00649 0.02118 0.00003 97 10 H 1S -0.01502 -0.03447 0.00226 -0.00080 0.00050 98 2S -0.01376 -0.02833 0.00081 -0.00005 0.00001 99 11 H 1S 0.02356 0.01370 -0.00497 -0.00836 0.00027 100 2S 0.02297 0.02957 -0.00938 0.00074 0.00023 101 12 H 1S 0.05322 -0.00062 0.03275 0.00182 -0.00046 102 2S 0.05940 -0.00551 0.04659 -0.00343 -0.00112 103 13 H 1S 0.01612 -0.00418 0.01296 -0.00566 -0.00017 104 2S 0.02477 0.00015 0.01710 -0.00732 -0.00039 105 14 H 1S 0.02091 0.01982 -0.02578 -0.00543 -0.00086 106 2S 0.02507 0.04661 -0.03336 -0.00232 -0.00103 107 15 C 1S 0.00095 -0.00300 0.00022 -0.00183 -0.00009 108 2S 0.00127 0.01040 -0.00173 0.00465 0.00005 109 2PX 0.00187 0.00523 -0.00230 0.00312 0.00001 110 2PY -0.00091 0.00693 -0.00236 0.00256 0.00017 111 2PZ -0.00741 0.00285 0.00161 0.00213 0.00037 112 3S 0.00125 0.00936 -0.00196 0.00541 0.00004 113 3PX 0.00035 -0.01783 0.00139 -0.00728 0.00007 114 3PY -0.00330 0.00998 -0.00365 0.00533 0.00030 115 3PZ 0.00190 -0.00053 0.00216 -0.00403 0.00023 116 4XX 0.00161 -0.00123 0.00034 -0.00156 0.00007 117 4YY -0.00058 0.00008 -0.00009 0.00036 -0.00007 118 4ZZ -0.00114 0.00004 -0.00003 0.00055 0.00000 119 4XY -0.00034 -0.00088 -0.00002 -0.00038 -0.00005 120 4XZ 0.00144 -0.00114 0.00035 -0.00147 0.00000 121 4YZ -0.00193 -0.00131 -0.00034 0.00071 -0.00005 122 16 C 1S 0.00181 -0.00602 0.00355 -0.00327 -0.00073 123 2S -0.00137 0.01485 -0.00374 0.01038 0.00068 124 2PX 0.02215 0.02982 0.00269 0.00666 -0.00075 125 2PY -0.01123 -0.01357 0.00680 -0.00130 -0.00005 126 2PZ 0.00470 0.01379 0.00870 0.01235 -0.00027 127 3S 0.00523 0.02069 -0.00411 0.01026 0.00014 128 3PX 0.01597 0.02878 0.00353 0.01177 0.00002 129 3PY 0.00057 -0.00180 -0.00221 -0.00331 -0.00001 130 3PZ 0.00405 0.01373 0.00167 0.00582 -0.00049 131 4XX -0.00201 -0.00155 0.00031 0.00088 -0.00008 132 4YY -0.00025 0.00116 -0.00011 0.00057 0.00000 133 4ZZ 0.00264 -0.00164 0.00033 -0.00229 0.00003 134 4XY -0.00148 0.00405 -0.00142 0.00286 0.00001 135 4XZ -0.00013 -0.00435 0.00108 -0.00204 -0.00014 136 4YZ 0.00005 0.00456 -0.00177 0.00225 0.00004 137 17 C 1S 0.00054 -0.00684 0.00000 -0.00510 -0.00013 138 2S 0.00015 0.01759 -0.00211 0.00932 0.00020 139 2PX -0.01600 0.06941 -0.02336 0.04610 0.00029 140 2PY 0.01386 0.01266 -0.00347 0.00077 -0.00023 141 2PZ -0.01086 0.06698 -0.02404 0.03744 0.00057 142 3S -0.01583 0.02582 -0.00756 0.02020 0.00058 143 3PX -0.01134 0.06200 -0.02273 0.03712 0.00019 144 3PY 0.00543 0.02751 -0.00858 0.01205 0.00002 145 3PZ -0.00497 0.04224 -0.01208 0.02568 0.00055 146 4XX -0.00046 0.00154 -0.00065 0.00092 0.00000 147 4YY 0.00001 0.00039 0.00041 0.00063 0.00001 148 4ZZ 0.00080 -0.00298 0.00042 -0.00198 -0.00004 149 4XY -0.00111 -0.00146 -0.00024 -0.00013 0.00005 150 4XZ -0.00195 -0.00054 -0.00065 0.00062 0.00002 151 4YZ -0.00064 -0.00051 -0.00063 -0.00050 0.00004 152 18 H 1S -0.00791 0.00601 -0.00032 0.00599 0.00017 153 2S -0.01359 -0.00451 -0.00105 0.00646 0.00001 154 19 H 1S 0.00796 0.01781 -0.01074 0.00167 0.00048 155 2S 0.00757 0.02038 -0.01380 0.00013 0.00043 156 20 H 1S 0.00977 -0.01278 0.00786 -0.00834 -0.00030 157 2S 0.01500 -0.03174 0.01639 -0.01833 -0.00041 158 21 H 1S 0.00698 -0.00700 0.00193 -0.00765 0.00009 159 2S 0.01047 -0.02740 0.00599 -0.02104 0.00027 160 22 O 1S -0.00149 0.00036 0.00011 0.00205 0.00009 161 2S 0.00641 -0.00155 0.00105 -0.00568 -0.00030 162 2PX 0.00853 -0.02169 0.00217 -0.01802 0.00010 163 2PY -0.00834 -0.00126 0.00103 0.00503 0.00007 164 2PZ -0.01134 -0.03541 -0.00042 -0.01214 -0.00015 165 3S 0.00588 0.00152 -0.00014 -0.00464 -0.00071 166 3PX 0.00558 -0.02050 0.00226 -0.01529 0.00000 167 3PY -0.00721 -0.00685 0.00142 0.00110 0.00011 168 3PZ -0.00620 -0.03489 0.00287 -0.01449 -0.00016 169 4XX -0.00044 0.00213 -0.00082 0.00124 0.00003 170 4YY 0.00061 0.00047 0.00010 0.00001 0.00001 171 4ZZ -0.00001 -0.00210 0.00084 -0.00107 -0.00001 172 4XY -0.00006 0.00107 -0.00008 0.00071 -0.00001 173 4XZ -0.00034 -0.00041 -0.00016 -0.00001 0.00000 174 4YZ 0.00041 0.00051 0.00018 -0.00003 0.00001 175 23 O 1S 0.00144 -0.00170 -0.00117 -0.00120 0.00003 176 2S -0.00728 0.00501 0.00105 0.00429 0.00029 177 2PX 0.02295 0.00607 0.00431 -0.01172 0.00189 178 2PY 0.00489 0.01113 -0.00434 0.00846 0.00082 179 2PZ 0.05106 -0.00745 0.01535 -0.03939 0.00110 180 3S -0.00296 0.01932 0.00177 0.00850 0.00056 181 3PX 0.01867 -0.00007 0.00417 -0.01153 0.00131 182 3PY 0.00433 0.01578 -0.00375 0.00898 0.00067 183 3PZ 0.03327 -0.00944 0.01007 -0.02902 0.00086 184 4XX 0.00091 -0.00020 0.00041 -0.00044 -0.00003 185 4YY 0.00034 0.00150 -0.00035 0.00067 0.00004 186 4ZZ -0.00145 -0.00106 -0.00060 0.00020 -0.00004 187 4XY 0.00080 -0.00012 0.00034 -0.00044 0.00009 188 4XZ 0.00037 -0.00182 0.00029 -0.00077 -0.00007 189 4YZ 0.00217 0.00051 0.00048 -0.00129 0.00002 26 27 28 29 30 26 4YY 0.00115 27 4ZZ -0.00055 0.00110 28 4XY -0.00010 0.00021 0.00077 29 4XZ 0.00028 -0.00017 -0.00002 0.00070 30 4YZ 0.00006 -0.00015 -0.00032 0.00039 0.00134 31 3 C 1S 0.00121 -0.00362 0.00128 0.00125 -0.00482 32 2S -0.00333 0.00683 -0.00250 -0.00243 0.00896 33 2PX 0.00045 -0.00425 -0.00552 -0.00985 -0.00406 34 2PY -0.01327 0.00905 0.00056 -0.00317 -0.00230 35 2PZ -0.00353 -0.00331 -0.00434 -0.00244 0.00890 36 3S -0.00245 0.00650 -0.00289 0.00010 0.01073 37 3PX 0.00142 -0.00442 -0.00489 -0.00561 -0.00132 38 3PY -0.00390 0.00289 -0.00013 0.00002 -0.00060 39 3PZ -0.00120 -0.00262 -0.00337 -0.00237 0.00332 40 4XX -0.00012 0.00007 0.00022 0.00014 -0.00052 41 4YY 0.00096 -0.00069 -0.00013 0.00045 0.00038 42 4ZZ -0.00047 0.00016 0.00017 -0.00046 -0.00038 43 4XY 0.00005 -0.00002 0.00001 -0.00021 0.00005 44 4XZ 0.00026 -0.00040 0.00009 0.00017 0.00030 45 4YZ 0.00008 -0.00031 -0.00014 0.00007 0.00039 46 4 C 1S 0.00084 -0.00123 0.00009 0.00097 0.00088 47 2S -0.00166 0.00202 -0.00010 -0.00212 -0.00188 48 2PX 0.00297 -0.00498 0.00083 0.00441 0.00294 49 2PY 0.00122 -0.00142 0.00141 0.00173 0.00218 50 2PZ -0.00318 0.00489 -0.00066 -0.00494 -0.00269 51 3S -0.00463 0.00426 0.00151 -0.00276 -0.00347 52 3PX 0.00173 -0.00267 -0.00010 0.00257 0.00249 53 3PY -0.00016 -0.00012 0.00119 0.00113 0.00223 54 3PZ -0.00177 0.00201 0.00006 -0.00265 -0.00177 55 4XX -0.00013 0.00034 0.00024 0.00028 -0.00002 56 4YY 0.00035 -0.00027 -0.00006 0.00006 0.00004 57 4ZZ -0.00012 -0.00016 -0.00026 -0.00023 0.00020 58 4XY 0.00008 0.00007 -0.00006 -0.00010 -0.00004 59 4XZ 0.00025 -0.00033 0.00008 0.00020 -0.00006 60 4YZ -0.00006 -0.00005 0.00005 0.00018 0.00002 61 5 C 1S -0.00016 0.00006 0.00019 0.00011 -0.00014 62 2S 0.00029 -0.00012 -0.00042 -0.00015 0.00067 63 2PX 0.00029 -0.00036 -0.00099 -0.00019 -0.00117 64 2PY -0.00184 0.00130 -0.00100 -0.00036 0.00007 65 2PZ -0.00088 0.00025 -0.00074 -0.00048 0.00095 66 3S 0.00200 -0.00190 -0.00316 -0.00127 0.00103 67 3PX 0.00052 -0.00053 -0.00054 -0.00016 -0.00135 68 3PY -0.00223 0.00173 -0.00070 -0.00043 0.00022 69 3PZ -0.00037 -0.00022 -0.00025 -0.00036 0.00098 70 4XX 0.00001 -0.00005 -0.00043 -0.00007 -0.00011 71 4YY -0.00009 0.00003 0.00006 0.00001 0.00010 72 4ZZ 0.00003 0.00008 0.00040 0.00004 -0.00011 73 4XY -0.00007 0.00016 -0.00004 -0.00014 -0.00020 74 4XZ -0.00004 0.00002 0.00000 0.00002 0.00009 75 4YZ 0.00002 -0.00011 0.00006 0.00013 0.00019 76 6 C 1S -0.00101 -0.00001 -0.00018 0.00027 0.00211 77 2S 0.00208 -0.00008 0.00030 -0.00062 -0.00444 78 2PX -0.00238 0.00204 0.00905 0.00203 0.00466 79 2PY -0.00429 0.00059 0.00091 0.00086 0.00633 80 2PZ 0.00262 0.00258 0.00719 -0.00004 -0.00605 81 3S 0.00177 0.00061 0.00033 -0.00094 -0.00699 82 3PX -0.00133 0.00192 0.00702 0.00233 0.00236 83 3PY -0.00120 -0.00061 0.00063 0.00008 0.00322 84 3PZ -0.00025 0.00243 0.00475 -0.00025 -0.00245 85 4XX -0.00014 0.00001 -0.00025 -0.00002 0.00016 86 4YY -0.00003 -0.00025 -0.00002 0.00012 0.00015 87 4ZZ 0.00017 0.00009 0.00023 0.00001 0.00012 88 4XY 0.00007 0.00001 -0.00017 0.00005 -0.00015 89 4XZ -0.00008 0.00001 0.00047 0.00007 0.00009 90 4YZ -0.00038 0.00028 -0.00009 -0.00005 0.00029 91 7 H 1S 0.00186 0.00087 -0.00413 0.00003 0.00776 92 2S -0.00152 0.00200 -0.00450 -0.00047 0.00806 93 8 H 1S -0.00398 0.00567 0.00596 -0.00814 -0.01198 94 2S -0.00348 0.00600 0.00552 -0.00608 -0.01152 95 9 H 1S 0.00812 -0.00390 -0.00110 0.00251 0.00540 96 2S 0.00887 -0.00647 -0.00127 0.00294 0.00316 97 10 H 1S 0.00001 -0.00025 0.00095 0.00152 0.00018 98 2S 0.00008 0.00050 0.00208 0.00261 0.00057 99 11 H 1S -0.00023 0.00005 -0.00205 -0.00071 -0.00073 100 2S -0.00045 0.00039 -0.00214 -0.00074 -0.00096 101 12 H 1S -0.00128 -0.00063 0.00001 0.00045 0.00187 102 2S -0.00111 -0.00081 0.00060 0.00118 0.00241 103 13 H 1S 0.00009 0.00061 0.00118 0.00007 -0.00062 104 2S -0.00011 0.00099 0.00307 0.00015 -0.00105 105 14 H 1S 0.00025 -0.00164 -0.00076 0.00061 0.00052 106 2S 0.00042 -0.00286 -0.00152 0.00015 0.00176 107 15 C 1S 0.00002 -0.00012 -0.00007 -0.00017 -0.00003 108 2S -0.00008 0.00036 0.00038 0.00037 0.00012 109 2PX 0.00020 0.00074 0.00013 0.00031 -0.00002 110 2PY -0.00003 -0.00073 -0.00085 -0.00048 -0.00029 111 2PZ 0.00024 -0.00003 0.00004 -0.00002 0.00005 112 3S -0.00007 0.00060 0.00040 0.00059 0.00008 113 3PX -0.00005 0.00013 -0.00075 -0.00012 -0.00037 114 3PY 0.00019 -0.00076 -0.00114 -0.00051 -0.00010 115 3PZ -0.00008 -0.00071 -0.00007 -0.00021 0.00012 116 4XX -0.00006 -0.00019 -0.00006 -0.00005 0.00002 117 4YY 0.00001 0.00006 0.00001 0.00003 -0.00001 118 4ZZ 0.00006 0.00007 -0.00001 0.00000 -0.00002 119 4XY -0.00001 0.00007 0.00009 0.00002 0.00002 120 4XZ -0.00009 -0.00016 -0.00003 -0.00003 0.00001 121 4YZ 0.00002 0.00013 0.00014 0.00003 0.00003 122 16 C 1S -0.00019 -0.00079 -0.00064 -0.00042 -0.00008 123 2S -0.00014 0.00054 0.00110 0.00088 0.00014 124 2PX -0.00203 0.00379 0.00483 0.00371 0.00084 125 2PY 0.00055 -0.00138 -0.00092 -0.00057 -0.00005 126 2PZ -0.00171 0.00331 0.00453 0.00410 0.00075 127 3S -0.00167 0.00223 0.00139 0.00138 0.00157 128 3PX -0.00135 0.00275 0.00429 0.00247 -0.00006 129 3PY -0.00028 -0.00112 -0.00220 -0.00125 0.00037 130 3PZ -0.00116 0.00202 0.00254 0.00261 0.00142 131 4XX 0.00002 0.00034 0.00016 0.00009 -0.00004 132 4YY 0.00008 -0.00010 -0.00001 -0.00003 0.00002 133 4ZZ -0.00005 -0.00020 -0.00016 -0.00007 -0.00003 134 4XY -0.00003 0.00001 -0.00002 -0.00001 -0.00002 135 4XZ -0.00004 0.00024 0.00009 0.00012 -0.00001 136 4YZ 0.00001 0.00005 -0.00005 -0.00003 -0.00003 137 17 C 1S -0.00010 0.00004 0.00000 -0.00007 0.00005 138 2S 0.00011 -0.00016 0.00028 0.00010 0.00032 139 2PX -0.00035 0.00074 0.00042 0.00113 -0.00001 140 2PY -0.00051 0.00118 0.00071 0.00026 0.00007 141 2PZ -0.00016 0.00058 -0.00046 0.00087 -0.00003 142 3S 0.00130 -0.00033 0.00078 0.00070 -0.00103 143 3PX -0.00030 0.00036 0.00031 0.00039 0.00091 144 3PY -0.00056 0.00039 -0.00069 -0.00028 0.00071 145 3PZ 0.00012 0.00040 0.00021 0.00058 -0.00087 146 4XX 0.00004 0.00008 -0.00016 -0.00003 -0.00005 147 4YY 0.00000 0.00000 0.00008 0.00003 0.00004 148 4ZZ -0.00003 -0.00006 -0.00002 -0.00005 -0.00001 149 4XY 0.00008 -0.00023 -0.00031 -0.00019 -0.00002 150 4XZ 0.00006 -0.00007 -0.00031 -0.00005 -0.00011 151 4YZ 0.00008 -0.00020 -0.00030 -0.00021 -0.00004 152 18 H 1S 0.00029 0.00050 0.00017 0.00018 -0.00001 153 2S 0.00042 0.00117 -0.00023 0.00015 -0.00039 154 19 H 1S 0.00024 -0.00076 -0.00114 -0.00097 -0.00011 155 2S 0.00047 -0.00211 -0.00285 -0.00166 0.00013 156 20 H 1S -0.00033 0.00053 0.00141 0.00031 0.00024 157 2S -0.00052 0.00087 0.00233 0.00077 -0.00015 158 21 H 1S -0.00041 -0.00097 -0.00025 -0.00031 0.00007 159 2S -0.00060 -0.00197 -0.00113 -0.00088 -0.00011 160 22 O 1S 0.00005 -0.00009 -0.00039 0.00001 -0.00016 161 2S -0.00012 0.00025 0.00091 0.00006 0.00021 162 2PX -0.00069 -0.00045 0.00128 -0.00034 0.00087 163 2PY 0.00036 -0.00042 -0.00035 -0.00013 -0.00017 164 2PZ -0.00069 -0.00152 0.00076 -0.00058 0.00064 165 3S -0.00058 0.00027 0.00184 0.00001 0.00139 166 3PX -0.00055 -0.00055 0.00063 -0.00044 0.00081 167 3PY 0.00039 -0.00036 -0.00066 -0.00009 -0.00040 168 3PZ -0.00043 -0.00104 0.00052 -0.00047 0.00035 169 4XX 0.00000 -0.00003 -0.00005 0.00001 -0.00004 170 4YY 0.00000 0.00003 0.00008 0.00003 -0.00002 171 4ZZ 0.00005 0.00005 -0.00003 0.00001 -0.00007 172 4XY 0.00002 0.00004 -0.00002 0.00001 -0.00004 173 4XZ 0.00001 -0.00003 -0.00012 0.00000 -0.00004 174 4YZ 0.00004 0.00001 -0.00008 -0.00002 -0.00002 175 23 O 1S 0.00028 0.00067 0.00019 0.00018 0.00005 176 2S -0.00039 -0.00127 -0.00052 -0.00032 0.00006 177 2PX -0.00082 -0.00346 -0.00192 -0.00084 -0.00022 178 2PY 0.00040 0.00045 -0.00018 0.00034 -0.00009 179 2PZ -0.00148 -0.00451 -0.00238 -0.00090 0.00001 180 3S -0.00028 -0.00241 -0.00047 -0.00121 -0.00080 181 3PX -0.00044 -0.00271 -0.00152 -0.00093 -0.00048 182 3PY 0.00032 0.00014 0.00013 0.00014 -0.00010 183 3PZ -0.00085 -0.00364 -0.00237 -0.00098 0.00000 184 4XX -0.00010 0.00012 0.00017 0.00017 0.00007 185 4YY 0.00003 0.00001 -0.00003 0.00002 0.00007 186 4ZZ 0.00006 0.00005 -0.00013 -0.00009 -0.00001 187 4XY -0.00003 -0.00014 -0.00008 -0.00003 -0.00004 188 4XZ -0.00002 0.00007 0.00003 0.00004 -0.00001 189 4YZ -0.00009 -0.00013 -0.00005 0.00001 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 0.34895 34 2PY 0.00186 0.00372 0.01259 0.41139 35 2PZ -0.00409 0.00570 -0.03323 0.01965 0.39186 36 3S -0.19677 0.28869 -0.04142 -0.00160 0.00462 37 3PX 0.00513 -0.00814 0.20157 -0.02642 0.03981 38 3PY -0.00719 -0.00824 -0.02144 0.13270 0.01205 39 3PZ 0.00797 -0.01693 0.04362 -0.00315 0.16555 40 4XX -0.01165 -0.01268 -0.00008 0.00550 -0.00825 41 4YY -0.01845 0.00165 -0.00442 -0.02175 -0.00238 42 4ZZ -0.01376 -0.00746 0.00382 0.00996 0.00779 43 4XY -0.00144 0.00305 0.00713 -0.00232 -0.00298 44 4XZ 0.00268 -0.00572 0.00067 -0.00586 0.00628 45 4YZ -0.00106 0.00231 -0.00357 0.00095 0.01163 46 4 C 1S 0.01244 -0.02357 -0.03606 -0.02998 0.04416 47 2S -0.02396 0.03949 0.07419 0.05502 -0.09016 48 2PX 0.04790 -0.10348 -0.10578 -0.09324 0.15607 49 2PY 0.02375 -0.04949 -0.08846 -0.03188 0.07092 50 2PZ -0.04592 0.09406 0.13905 0.08293 -0.13093 51 3S 0.00574 0.02217 0.05713 0.11780 -0.11982 52 3PX 0.00940 -0.03226 -0.05668 -0.04712 0.07739 53 3PY 0.00508 -0.00884 -0.04983 0.00330 0.03350 54 3PZ -0.00844 0.03021 0.07258 0.04277 -0.05938 55 4XX -0.00124 0.00155 -0.00791 0.00281 -0.00507 56 4YY 0.00066 -0.00218 -0.00160 -0.00988 0.00164 57 4ZZ -0.00153 0.00225 0.00636 0.00273 0.00848 58 4XY -0.00307 0.00570 0.00321 -0.00243 -0.00650 59 4XZ 0.00455 -0.00898 -0.00379 -0.00623 0.00419 60 4YZ 0.00296 -0.00534 -0.00633 0.00254 0.00393 61 5 C 1S -0.00188 0.00452 0.00258 0.00947 -0.00507 62 2S 0.00482 -0.00915 -0.01152 -0.01815 0.01179 63 2PX -0.00233 0.01074 0.01516 0.00543 -0.01074 64 2PY -0.01008 0.02606 0.02638 0.03534 -0.01527 65 2PZ 0.00332 -0.00979 -0.00894 -0.00623 0.01169 66 3S -0.00250 -0.01275 0.02497 -0.07999 0.03943 67 3PX 0.00056 0.00525 0.01173 0.00078 -0.01385 68 3PY -0.00694 0.02183 0.01114 0.05358 -0.01822 69 3PZ -0.00008 -0.00677 -0.00007 -0.00805 0.01470 70 4XX 0.00016 -0.00042 0.00365 -0.00128 0.00196 71 4YY -0.00049 0.00081 -0.00065 0.00189 -0.00247 72 4ZZ -0.00026 0.00065 -0.00200 0.00081 -0.00116 73 4XY -0.00116 0.00266 0.00330 0.00360 -0.00442 74 4XZ -0.00026 0.00086 0.00015 0.00083 -0.00124 75 4YZ 0.00106 -0.00215 -0.00485 -0.00280 0.00362 76 6 C 1S -0.00459 0.00658 -0.00371 0.01012 -0.00313 77 2S 0.00658 -0.01954 0.00846 -0.02795 0.01041 78 2PX -0.00371 0.00845 -0.10394 0.02502 -0.03146 79 2PY -0.01012 0.02795 -0.02504 0.03608 -0.01683 80 2PZ -0.00313 0.01042 -0.03148 0.01683 -0.05690 81 3S 0.02760 -0.02935 0.01387 -0.03316 -0.02657 82 3PX -0.00343 0.00830 -0.09452 0.02860 -0.04063 83 3PY -0.01020 0.00626 -0.00785 -0.01048 0.02201 84 3PZ -0.00253 0.00977 -0.02867 0.01663 -0.04661 85 4XX -0.00044 -0.00028 0.00117 -0.00089 0.00130 86 4YY -0.00079 0.00055 -0.00141 0.00117 -0.00177 87 4ZZ -0.00044 -0.00001 -0.00073 -0.00036 0.00002 88 4XY -0.00018 0.00039 -0.00017 0.00082 -0.00109 89 4XZ -0.00002 -0.00048 -0.00135 -0.00009 -0.00096 90 4YZ -0.00037 0.00055 -0.00099 0.00066 0.00217 91 7 H 1S -0.00745 0.01733 0.00073 0.01536 0.03355 92 2S -0.01207 0.02472 0.00396 0.03065 0.06995 93 8 H 1S 0.01303 -0.02811 0.00993 -0.00381 -0.04387 94 2S 0.01856 -0.03297 0.02491 0.00037 -0.09600 95 9 H 1S -0.05974 0.11313 -0.03566 -0.26354 -0.01522 96 2S -0.01318 0.02654 -0.02582 -0.24292 0.00121 97 10 H 1S 0.00784 -0.02317 -0.02370 -0.00466 0.01467 98 2S 0.01198 -0.02844 -0.06285 -0.00792 0.01758 99 11 H 1S -0.00198 0.00839 0.02437 0.00437 -0.00381 100 2S -0.00264 0.00789 0.03233 0.01229 -0.00475 101 12 H 1S -0.00248 0.00754 -0.00733 0.00905 -0.00837 102 2S -0.00361 0.01354 -0.02065 0.02463 -0.02719 103 13 H 1S -0.00412 0.01082 0.00465 0.01090 -0.01587 104 2S -0.00541 0.01201 0.00032 0.02099 -0.02861 105 14 H 1S 0.00836 -0.01923 -0.00781 -0.00216 0.03479 106 2S 0.01324 -0.02578 0.00587 -0.01066 0.08286 107 15 C 1S 0.00027 0.00024 0.00299 -0.00030 0.00114 108 2S -0.00037 -0.00033 -0.00788 0.00138 -0.00188 109 2PX -0.00136 0.00248 -0.01145 0.00154 -0.00334 110 2PY 0.00231 -0.00451 0.02134 -0.00326 0.00770 111 2PZ -0.00019 0.00112 0.00274 -0.00073 0.00114 112 3S -0.00011 -0.00143 -0.01461 0.00083 -0.00543 113 3PX -0.00091 0.00222 -0.00299 0.00133 -0.00394 114 3PY 0.00177 -0.00297 0.02404 -0.00635 0.01166 115 3PZ 0.00031 -0.00114 0.01038 -0.00087 0.00566 116 4XX 0.00038 -0.00037 0.00278 -0.00051 0.00110 117 4YY -0.00008 0.00011 -0.00156 0.00022 -0.00039 118 4ZZ -0.00012 0.00031 -0.00053 0.00017 -0.00010 119 4XY -0.00018 0.00052 -0.00176 0.00062 -0.00084 120 4XZ 0.00032 -0.00043 0.00163 -0.00015 0.00077 121 4YZ -0.00046 0.00087 -0.00279 0.00053 -0.00119 122 16 C 1S -0.00178 0.00203 0.01015 -0.00432 0.00361 123 2S 0.00088 -0.01175 -0.01513 0.00318 -0.00713 124 2PX -0.00337 0.00217 -0.09619 0.03273 -0.05344 125 2PY -0.00036 0.00341 0.02837 -0.01781 0.01151 126 2PZ -0.00708 0.00896 -0.08499 0.02216 -0.05580 127 3S 0.01627 -0.00058 -0.03824 0.03810 0.00095 128 3PX 0.00364 -0.00783 -0.05825 0.02307 -0.04996 129 3PY 0.00002 0.00570 0.03775 0.00623 0.02707 130 3PZ 0.00155 0.00701 -0.05985 0.01612 -0.01994 131 4XX -0.00145 0.00260 -0.00450 0.00217 -0.00488 132 4YY -0.00025 -0.00060 0.00146 -0.00225 0.00099 133 4ZZ -0.00002 -0.00077 0.00198 -0.00006 0.00252 134 4XY 0.00060 -0.00158 0.00189 0.00082 0.00154 135 4XZ -0.00108 0.00262 -0.00601 0.00199 -0.00294 136 4YZ 0.00072 -0.00176 0.00142 0.00062 0.00120 137 17 C 1S -0.00087 0.00340 -0.00345 0.00462 -0.00223 138 2S 0.00284 -0.00361 0.00871 -0.00685 0.00600 139 2PX 0.00614 -0.01795 0.00239 -0.00664 0.00500 140 2PY -0.00131 0.00281 -0.01762 0.01472 -0.00875 141 2PZ 0.00598 -0.01530 0.01207 -0.00694 0.00835 142 3S -0.00273 -0.01790 0.00113 -0.04084 -0.00820 143 3PX 0.00469 -0.01285 0.00853 -0.00807 0.02081 144 3PY 0.00257 0.00144 0.01041 0.01209 0.01393 145 3PZ 0.00230 -0.01589 0.00856 -0.00736 -0.00722 146 4XX -0.00010 0.00008 0.00067 0.00035 0.00020 147 4YY 0.00014 -0.00011 -0.00040 -0.00008 -0.00049 148 4ZZ -0.00016 0.00093 0.00007 0.00083 -0.00005 149 4XY 0.00029 -0.00009 0.00546 -0.00217 0.00308 150 4XZ 0.00012 -0.00031 0.00234 -0.00092 0.00171 151 4YZ 0.00042 -0.00030 0.00522 -0.00158 0.00311 152 18 H 1S -0.00090 0.00132 -0.00531 0.00104 -0.00239 153 2S -0.00194 0.00386 -0.01246 0.00333 -0.00850 154 19 H 1S 0.00589 -0.01361 0.02038 -0.00124 0.02040 155 2S 0.00655 -0.01226 0.04793 -0.01064 0.04126 156 20 H 1S -0.00232 0.00538 -0.01953 0.00854 -0.01188 157 2S -0.00405 0.00722 -0.03565 0.01617 -0.03080 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 -0.00146 0.00291 -0.00133 0.00101 161 2S -0.00038 0.00284 -0.00861 0.00304 -0.00527 162 2PX -0.00122 0.00717 -0.00222 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 0.00418 165 3S 0.00101 0.00705 -0.01491 0.00945 0.00559 166 3PX -0.00035 0.00720 0.00158 0.00442 0.00312 167 3PY 0.00003 -0.00141 0.00584 -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 -0.00669 0.02196 -0.00203 0.00742 177 2PX 0.00889 -0.01757 0.06628 -0.01290 0.02472 178 2PY -0.00038 -0.00094 0.00086 -0.00424 0.00146 179 2PZ 0.00866 -0.01316 0.06209 -0.01558 0.02921 180 3S 0.00061 -0.01746 0.05592 -0.00874 0.00524 181 3PX 0.00484 -0.01409 0.05226 -0.01129 0.01698 182 3PY 0.00011 -0.00345 0.00651 -0.00475 0.00072 183 3PZ 0.00749 -0.00983 0.05298 -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 0.00037 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 0.29353 37 3PX -0.03134 0.13459 38 3PY 0.00441 -0.02086 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 -0.00167 0.00000 -0.00012 44 4XZ -0.00466 0.00247 -0.00207 0.00273 -0.00009 45 4YZ 0.00247 -0.00016 0.00083 0.00367 -0.00033 46 4 C 1S 0.00108 -0.00169 -0.00483 0.00524 -0.00217 47 2S 0.01380 0.01259 0.01502 -0.01805 0.00325 48 2PX -0.06879 -0.04388 -0.00853 0.05916 0.00835 49 2PY -0.03176 -0.03958 -0.01132 0.02975 -0.00373 50 2PZ 0.09340 0.03897 0.01734 -0.04188 0.00581 51 3S -0.00959 -0.01346 0.02719 -0.03146 0.00542 52 3PX -0.01393 -0.02374 -0.00357 0.02816 0.00303 53 3PY -0.00118 -0.02542 -0.00175 0.00868 -0.00205 54 3PZ 0.02438 0.02246 0.00471 -0.01695 0.00314 55 4XX 0.00362 -0.00668 0.00209 -0.00403 0.00072 56 4YY -0.00155 0.00045 -0.00350 0.00121 -0.00030 57 4ZZ -0.00028 0.00567 0.00007 0.00431 -0.00057 58 4XY 0.00384 0.00178 -0.00226 -0.00329 -0.00043 59 4XZ -0.00794 -0.00103 -0.00120 0.00202 0.00031 60 4YZ -0.00518 -0.00285 0.00178 0.00106 -0.00007 61 5 C 1S 0.00063 0.00005 0.00297 -0.00496 0.00045 62 2S -0.00690 -0.00391 -0.00873 0.00965 -0.00095 63 2PX -0.01495 0.01466 -0.02170 -0.02705 0.00047 64 2PY 0.02631 0.01499 0.01262 -0.01784 0.00243 65 2PZ -0.01131 -0.00689 0.01255 0.01018 -0.00109 66 3S -0.00945 0.02905 -0.02681 0.03636 -0.00264 67 3PX -0.01044 0.00962 -0.01197 -0.01674 -0.00002 68 3PY 0.01954 0.00004 0.01613 -0.01327 0.00159 69 3PZ -0.00765 -0.00018 0.00303 0.01048 -0.00061 70 4XX -0.00068 0.00402 0.00000 0.00059 -0.00003 71 4YY 0.00049 -0.00173 0.00037 -0.00042 0.00006 72 4ZZ 0.00034 -0.00215 -0.00033 -0.00125 0.00010 73 4XY 0.00074 0.00167 -0.00002 -0.00246 -0.00019 74 4XZ 0.00067 0.00003 -0.00076 -0.00127 0.00006 75 4YZ -0.00239 -0.00205 -0.00053 0.00114 -0.00022 76 6 C 1S 0.02760 -0.00343 0.01020 -0.00253 -0.00044 77 2S -0.02935 0.00831 -0.00626 0.00977 -0.00028 78 2PX 0.01389 -0.09451 0.00785 -0.02866 0.00117 79 2PY 0.03316 -0.02861 -0.01048 -0.01664 0.00089 80 2PZ -0.02655 -0.04064 -0.02200 -0.04662 0.00130 81 3S -0.04354 0.01186 -0.00696 -0.00803 0.00016 82 3PX 0.01188 -0.08214 0.00690 -0.03537 0.00162 83 3PY 0.00697 -0.00689 -0.01224 0.00961 -0.00008 84 3PZ -0.00803 -0.03537 -0.00961 -0.03040 0.00069 85 4XX 0.00016 0.00162 0.00008 0.00069 0.00004 86 4YY 0.00058 -0.00113 -0.00026 -0.00130 -0.00005 87 4ZZ 0.00039 -0.00100 -0.00042 0.00006 0.00011 88 4XY 0.00049 0.00039 0.00061 -0.00089 0.00008 89 4XZ -0.00045 -0.00136 -0.00046 -0.00148 0.00005 90 4YZ 0.00199 -0.00057 0.00084 0.00190 -0.00002 91 7 H 1S 0.03976 0.00069 0.00619 0.02891 -0.00008 92 2S 0.04599 0.00681 0.01434 0.04556 -0.00094 93 8 H 1S -0.05137 -0.00537 -0.00706 -0.01815 0.00274 94 2S -0.05570 -0.00627 -0.00967 -0.03605 0.00426 95 9 H 1S 0.11156 -0.00247 -0.08502 -0.01081 -0.00811 96 2S 0.03260 0.00816 -0.07297 0.00333 -0.00547 97 10 H 1S -0.01004 -0.02695 0.01210 0.00690 0.00852 98 2S -0.00441 -0.04469 0.01397 -0.00202 0.00744 99 11 H 1S -0.00716 0.02214 -0.00996 -0.01259 -0.00032 100 2S -0.00386 0.02882 -0.00252 -0.01209 -0.00043 101 12 H 1S 0.00683 -0.00885 -0.00887 -0.00707 0.00003 102 2S 0.01579 -0.02052 -0.00300 -0.01990 0.00000 103 13 H 1S 0.01435 -0.00147 -0.00439 -0.00935 0.00148 104 2S 0.01289 -0.01137 -0.00183 -0.01854 0.00239 105 14 H 1S -0.03973 0.00862 0.00045 0.01726 -0.00315 106 2S -0.04434 0.02829 -0.00504 0.03716 -0.00459 107 15 C 1S -0.00368 0.00194 -0.00126 0.00180 0.00012 108 2S 0.00582 -0.00377 0.00123 -0.00621 -0.00003 109 2PX 0.01153 -0.00373 0.00221 -0.01195 -0.00057 110 2PY -0.01393 0.01393 0.00028 0.01123 0.00046 111 2PZ 0.00543 0.00371 0.00570 0.00117 -0.00027 112 3S 0.00443 -0.00692 0.00086 -0.00892 0.00036 113 3PX 0.00017 -0.00163 -0.00249 -0.00282 -0.00001 114 3PY -0.00333 0.01833 -0.00133 0.01094 -0.00026 115 3PZ -0.00743 0.00652 -0.00362 0.00588 0.00012 116 4XX -0.00272 0.00166 -0.00214 0.00123 0.00011 117 4YY 0.00080 -0.00111 0.00083 -0.00030 -0.00008 118 4ZZ 0.00178 -0.00018 0.00125 -0.00035 -0.00006 119 4XY -0.00033 -0.00147 0.00048 -0.00065 0.00003 120 4XZ -0.00332 0.00067 -0.00188 0.00154 0.00013 121 4YZ 0.00359 -0.00202 0.00136 -0.00160 -0.00013 122 16 C 1S 0.00643 -0.00003 -0.00140 0.00539 -0.00117 123 2S -0.00116 -0.00216 0.00541 -0.00889 0.00203 124 2PX -0.00328 -0.06340 0.00957 -0.04567 0.00413 125 2PY 0.00310 0.01665 0.00035 0.02344 -0.00259 126 2PZ 0.03656 -0.06052 0.02168 -0.04284 0.00356 127 3S 0.01385 -0.01594 0.01742 -0.01386 0.00247 128 3PX -0.00397 -0.04197 0.00784 -0.03718 0.00353 129 3PY 0.00071 0.02790 -0.00033 0.02218 -0.00196 130 3PZ 0.01977 -0.03872 0.01251 -0.02313 0.00187 131 4XX 0.00638 -0.00377 0.00275 -0.00391 -0.00016 132 4YY -0.00161 0.00109 -0.00074 0.00119 -0.00007 133 4ZZ -0.00388 0.00145 -0.00224 0.00186 0.00014 134 4XY 0.00038 0.00156 0.00189 0.00098 0.00005 135 4XZ 0.00234 -0.00458 0.00115 -0.00211 -0.00007 136 4YZ -0.00168 0.00232 0.00026 -0.00021 0.00008 137 17 C 1S -0.00191 -0.00291 -0.00120 -0.00259 0.00024 138 2S -0.00263 0.00729 -0.00026 0.00498 -0.00030 139 2PX 0.00496 0.01484 0.01265 -0.00067 0.00127 140 2PY 0.00301 -0.01430 -0.00281 -0.01855 0.00119 141 2PZ -0.00919 0.02573 0.00904 -0.00177 0.00139 142 3S -0.00974 0.00297 -0.00290 -0.00038 0.00013 143 3PX 0.00119 0.01711 0.00774 0.00678 0.00033 144 3PY 0.00634 0.01234 0.00361 0.00139 -0.00014 145 3PZ -0.00802 0.01410 0.00453 -0.00697 0.00142 146 4XX 0.00043 0.00098 0.00086 -0.00015 -0.00003 147 4YY 0.00088 -0.00024 0.00030 -0.00009 0.00002 148 4ZZ -0.00051 -0.00054 -0.00100 -0.00011 0.00000 149 4XY 0.00001 0.00373 -0.00080 0.00275 -0.00022 150 4XZ 0.00077 0.00234 0.00078 0.00178 -0.00009 151 4YZ -0.00202 0.00404 -0.00121 0.00259 -0.00017 152 18 H 1S 0.01209 -0.00158 0.00876 -0.00401 -0.00031 153 2S 0.02083 -0.00650 0.01473 -0.00776 -0.00056 154 19 H 1S -0.02748 0.02254 -0.01069 0.00693 0.00073 155 2S -0.03275 0.04295 -0.01625 0.02356 -0.00068 156 20 H 1S 0.00796 -0.02138 -0.00249 -0.01045 0.00033 157 2S 0.00731 -0.03644 -0.00297 -0.02163 0.00129 158 21 H 1S -0.01619 0.00530 -0.01053 0.00920 0.00061 159 2S -0.02883 0.01288 -0.01947 0.01836 0.00067 160 22 O 1S 0.00457 0.00208 0.00260 0.00092 -0.00012 161 2S -0.01157 -0.00614 -0.00614 -0.00469 0.00034 162 2PX -0.01280 -0.00674 -0.01517 -0.00523 0.00028 163 2PY 0.00840 0.00805 -0.00076 0.00886 -0.00028 164 2PZ -0.00221 -0.00039 -0.01151 0.00887 -0.00064 165 3S -0.00784 -0.01130 -0.00440 0.00201 -0.00003 166 3PX -0.00780 -0.00336 -0.01144 0.00045 -0.00008 167 3PY 0.00525 0.00639 -0.00116 0.00584 -0.00023 168 3PZ -0.00101 -0.00407 -0.00955 0.00420 -0.00059 169 4XX -0.00078 0.00132 -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 0.00683 0.00694 0.01295 -0.00008 177 2PX -0.04866 0.04552 -0.02805 0.03115 0.00328 178 2PY 0.02109 0.01180 -0.00718 -0.01288 -0.00016 179 2PZ -0.09209 0.03826 -0.05302 0.04297 0.00250 180 3S -0.02043 0.02386 0.00110 0.02509 -0.00019 181 3PX -0.04104 0.03457 -0.02403 0.02364 0.00191 182 3PY 0.00960 0.01157 -0.00613 -0.00743 0.00012 183 3PZ -0.06527 0.03394 -0.03854 0.03638 0.00158 184 4XX 0.00033 -0.00301 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 0.00156 -0.00143 -0.00239 0.00437 0.00280 47 2S -0.00345 0.00169 0.00462 -0.00808 -0.00538 48 2PX 0.00282 -0.00375 -0.00337 0.00314 0.00632 49 2PY 0.00945 -0.00316 0.00344 0.00565 -0.00256 50 2PZ -0.00289 -0.00993 0.00554 -0.00345 -0.00441 51 3S -0.00724 0.00263 0.00422 -0.01029 -0.00641 52 3PX 0.00228 -0.00258 -0.00160 0.00109 0.00361 53 3PY 0.00365 -0.00115 0.00156 0.00312 -0.00078 54 3PZ -0.00214 -0.00367 0.00259 -0.00117 -0.00221 55 4XX -0.00025 -0.00050 -0.00023 -0.00024 0.00007 56 4YY 0.00084 -0.00035 0.00017 0.00032 -0.00012 57 4ZZ -0.00041 0.00080 -0.00011 0.00005 0.00032 58 4XY 0.00024 -0.00003 0.00014 -0.00001 -0.00019 59 4XZ 0.00014 0.00018 -0.00017 0.00018 0.00010 60 4YZ -0.00018 0.00051 -0.00025 -0.00001 0.00011 61 5 C 1S -0.00142 0.00046 -0.00079 -0.00011 0.00080 62 2S 0.00319 -0.00115 0.00142 0.00021 -0.00154 63 2PX -0.00069 0.00134 -0.00048 0.00108 0.00075 64 2PY -0.00808 0.00239 -0.00547 -0.00207 0.00493 65 2PZ 0.00084 -0.00022 0.00059 -0.00078 -0.00059 66 3S 0.00575 -0.00201 0.00197 0.00035 -0.00156 67 3PX 0.00022 0.00031 -0.00015 0.00028 0.00036 68 3PY -0.00556 0.00155 -0.00250 -0.00257 0.00195 69 3PZ 0.00032 0.00032 0.00042 -0.00025 -0.00007 70 4XX -0.00010 0.00014 -0.00020 0.00013 0.00011 71 4YY 0.00009 -0.00005 0.00026 -0.00024 -0.00023 72 4ZZ -0.00023 0.00002 -0.00012 -0.00004 0.00014 73 4XY -0.00016 0.00019 0.00005 -0.00006 -0.00017 74 4XZ -0.00006 0.00004 -0.00001 0.00006 0.00001 75 4YZ 0.00012 0.00025 -0.00011 0.00007 0.00011 76 6 C 1S -0.00079 -0.00044 0.00018 -0.00002 0.00037 77 2S 0.00055 -0.00001 -0.00039 -0.00047 -0.00055 78 2PX -0.00141 -0.00073 0.00017 -0.00135 0.00098 79 2PY -0.00117 0.00036 0.00082 0.00009 0.00066 80 2PZ -0.00177 0.00002 0.00109 -0.00096 -0.00217 81 3S 0.00058 0.00039 -0.00050 -0.00045 -0.00199 82 3PX -0.00113 -0.00100 -0.00039 -0.00136 0.00057 83 3PY 0.00026 0.00042 0.00061 0.00046 0.00084 84 3PZ -0.00130 0.00006 0.00089 -0.00148 -0.00190 85 4XX -0.00005 0.00011 -0.00008 0.00005 0.00002 86 4YY 0.00037 -0.00018 0.00010 0.00001 0.00011 87 4ZZ -0.00018 0.00007 0.00000 0.00011 -0.00007 88 4XY -0.00010 0.00000 -0.00018 -0.00011 0.00008 89 4XZ 0.00001 0.00011 0.00011 0.00039 -0.00003 90 4YZ -0.00011 0.00007 0.00008 0.00003 -0.00021 91 7 H 1S -0.00252 0.00052 0.00010 0.00007 -0.00104 92 2S -0.00366 0.00154 0.00001 0.00003 -0.00036 93 8 H 1S -0.00556 0.00659 0.00010 -0.00402 -0.00406 94 2S -0.00527 0.00408 0.00095 -0.00382 -0.00629 95 9 H 1S 0.01662 -0.01016 0.00237 0.00185 0.00063 96 2S 0.01575 -0.00812 0.00162 0.00344 0.00082 97 10 H 1S -0.00239 -0.00292 -0.00078 -0.00298 0.00156 98 2S -0.00166 -0.00322 -0.00206 -0.00037 0.00201 99 11 H 1S -0.00102 0.00150 -0.00086 0.00039 0.00054 100 2S -0.00202 0.00253 -0.00114 0.00120 0.00035 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 H 1S -0.00152 -0.00049 -0.00075 -0.00039 0.00062 104 2S -0.00248 -0.00055 -0.00054 -0.00038 0.00067 105 14 H 1S -0.00269 0.00875 -0.00196 -0.00197 0.00112 106 2S -0.00207 0.00871 -0.00230 0.00141 0.00287 107 15 C 1S 0.00016 0.00000 0.00009 -0.00028 0.00002 108 2S -0.00029 0.00021 -0.00009 0.00103 -0.00011 109 2PX 0.00007 0.00019 -0.00001 0.00039 -0.00014 110 2PY -0.00011 0.00036 0.00032 0.00031 0.00006 111 2PZ 0.00020 0.00013 0.00026 -0.00035 0.00013 112 3S -0.00018 0.00015 -0.00023 0.00132 -0.00028 113 3PX 0.00014 -0.00032 -0.00004 -0.00112 -0.00004 114 3PY 0.00009 0.00034 0.00020 0.00033 0.00009 115 3PZ 0.00009 0.00010 0.00030 -0.00019 0.00027 116 4XX 0.00000 -0.00001 0.00007 -0.00008 0.00004 117 4YY 0.00002 0.00000 -0.00007 0.00004 -0.00001 118 4ZZ 0.00000 -0.00003 0.00001 -0.00008 0.00002 119 4XY 0.00001 -0.00002 0.00002 -0.00005 0.00001 120 4XZ -0.00001 0.00001 0.00000 0.00002 0.00003 121 4YZ 0.00004 -0.00006 0.00000 -0.00017 0.00001 122 16 C 1S 0.00008 -0.00041 0.00011 -0.00101 0.00033 123 2S -0.00132 0.00005 -0.00072 0.00281 -0.00076 124 2PX -0.00200 0.00061 -0.00214 0.00601 -0.00200 125 2PY 0.00199 -0.00069 -0.00057 -0.00293 -0.00008 126 2PZ -0.00090 -0.00119 -0.00182 0.00182 -0.00168 127 3S -0.00286 0.00019 -0.00121 0.00361 -0.00034 128 3PX -0.00204 0.00070 -0.00115 0.00414 -0.00204 129 3PY -0.00003 0.00085 0.00007 -0.00154 0.00065 130 3PZ -0.00072 -0.00039 -0.00128 0.00210 -0.00043 131 4XX 0.00001 -0.00010 0.00002 -0.00029 -0.00009 132 4YY 0.00015 0.00002 0.00001 0.00009 0.00000 133 4ZZ -0.00003 0.00004 0.00003 -0.00001 0.00010 134 4XY -0.00011 0.00014 -0.00001 0.00024 -0.00002 135 4XZ 0.00007 -0.00016 -0.00011 -0.00027 -0.00001 136 4YZ -0.00014 0.00021 -0.00003 0.00044 -0.00005 137 17 C 1S -0.00007 0.00001 0.00027 -0.00049 0.00025 138 2S 0.00036 0.00038 -0.00025 0.00107 -0.00040 139 2PX -0.00064 0.00194 -0.00123 0.00619 -0.00130 140 2PY -0.00103 0.00083 0.00074 0.00141 0.00016 141 2PZ -0.00063 0.00185 -0.00073 0.00555 -0.00105 142 3S 0.00170 0.00004 -0.00048 0.00209 -0.00116 143 3PX -0.00053 0.00198 -0.00048 0.00506 -0.00053 144 3PY -0.00098 0.00133 0.00017 0.00188 0.00013 145 3PZ -0.00051 0.00116 -0.00049 0.00352 -0.00100 146 4XX -0.00004 0.00004 0.00002 0.00011 -0.00003 147 4YY -0.00001 -0.00003 -0.00003 0.00004 -0.00003 148 4ZZ 0.00001 -0.00004 0.00007 -0.00023 0.00008 149 4XY 0.00012 -0.00002 0.00009 -0.00026 0.00010 150 4XZ 0.00006 -0.00003 -0.00008 -0.00006 0.00001 151 4YZ 0.00007 0.00005 0.00009 -0.00011 0.00008 152 18 H 1S -0.00002 0.00003 0.00004 0.00001 -0.00002 153 2S -0.00005 -0.00026 -0.00022 -0.00094 -0.00021 154 19 H 1S -0.00119 0.00145 0.00043 0.00289 0.00033 155 2S -0.00045 0.00205 0.00066 0.00206 0.00100 156 20 H 1S -0.00020 -0.00034 0.00021 -0.00086 0.00012 157 2S -0.00042 -0.00109 0.00013 -0.00196 0.00006 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 0.00056 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 0.00087 -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 2.05093 47 2S -0.05356 0.30675 48 2PX -0.00216 0.00247 0.39946 49 2PY 0.00197 -0.00049 -0.00273 0.38112 50 2PZ 0.00106 -0.00015 0.00826 0.00398 0.40014 51 3S -0.18822 0.28344 -0.02739 0.00449 0.02951 52 3PX 0.00084 0.00408 0.18488 -0.00135 -0.00023 53 3PY -0.00045 -0.00297 -0.00883 0.17478 0.00087 54 3PZ 0.00065 -0.00479 -0.00274 0.00166 0.17903 55 4XX -0.01716 -0.00165 0.01424 -0.00838 0.01102 56 4YY -0.01550 -0.00526 -0.00118 0.01525 0.00028 57 4ZZ -0.01720 -0.00155 -0.00941 -0.01006 -0.01441 58 4XY 0.00095 -0.00184 -0.01373 0.00048 -0.00100 59 4XZ -0.00087 0.00221 0.01147 -0.00052 -0.00894 60 4YZ -0.00108 0.00202 -0.00121 -0.00052 -0.01458 61 5 C 1S 0.01005 -0.01959 0.00333 -0.06220 -0.00196 62 2S -0.01959 0.03093 -0.00747 0.12851 0.00419 63 2PX 0.00333 -0.00748 0.00232 -0.00261 -0.00518 64 2PY 0.06220 -0.12852 0.00259 -0.31517 0.00029 65 2PZ -0.00194 0.00415 -0.00518 -0.00039 0.00448 66 3S 0.00743 0.01043 -0.00699 0.12405 0.00174 67 3PX 0.00123 -0.00547 -0.00955 0.00029 0.00001 68 3PY 0.01339 -0.04076 -0.01499 -0.14739 0.00991 69 3PZ -0.00140 0.00468 0.00255 -0.00430 -0.00657 70 4XX 0.00213 -0.00499 -0.00014 -0.00739 -0.00084 71 4YY -0.00691 0.01194 0.00050 0.00832 -0.00005 72 4ZZ 0.00191 -0.00471 0.00083 -0.00779 -0.00006 73 4XY 0.00027 -0.00034 -0.01106 -0.00012 -0.00061 74 4XZ 0.00003 -0.00021 -0.00041 0.00087 0.00033 75 4YZ -0.00016 0.00014 -0.00058 -0.00013 -0.01102 76 6 C 1S -0.00188 0.00482 -0.00233 0.01008 0.00332 77 2S 0.00452 -0.00915 0.01074 -0.02605 -0.00980 78 2PX 0.00258 -0.01152 0.01517 -0.02638 -0.00895 79 2PY -0.00947 0.01815 -0.00543 0.03533 0.00623 80 2PZ -0.00507 0.01179 -0.01074 0.01527 0.01170 81 3S 0.00063 -0.00690 -0.01493 -0.02630 -0.01128 82 3PX 0.00005 -0.00390 0.01467 -0.01498 -0.00689 83 3PY -0.00297 0.00873 0.02169 0.01261 -0.01257 84 3PZ -0.00497 0.00965 -0.02705 0.01784 0.01018 85 4XX 0.00045 -0.00095 0.00047 -0.00244 -0.00109 86 4YY -0.00142 0.00319 -0.00069 0.00808 0.00084 87 4ZZ 0.00046 -0.00115 0.00134 -0.00239 -0.00022 88 4XY 0.00079 -0.00142 0.00048 -0.00547 -0.00059 89 4XZ -0.00011 0.00021 0.00108 0.00207 -0.00078 90 4YZ -0.00080 0.00154 -0.00075 0.00493 0.00059 91 7 H 1S -0.00076 0.00121 -0.00236 0.00106 0.00145 92 2S -0.00031 0.00002 0.00181 0.00122 -0.00429 93 8 H 1S -0.00724 0.01592 -0.02366 -0.01142 0.02600 94 2S -0.00969 0.02215 -0.04596 -0.01668 0.05317 95 9 H 1S 0.01192 -0.02350 0.02590 0.03151 -0.02255 96 2S 0.01495 -0.02651 0.05280 0.05873 -0.04427 97 10 H 1S -0.05287 0.10266 0.24469 -0.08050 0.06949 98 2S -0.00681 0.02188 0.21797 -0.06589 0.06408 99 11 H 1S 0.00849 -0.02092 -0.02233 -0.02680 -0.00814 100 2S 0.01082 -0.02314 -0.03250 -0.05105 -0.01881 101 12 H 1S -0.00735 0.01455 -0.00327 0.03619 0.00280 102 2S -0.00920 0.01851 -0.01493 0.05934 0.01380 103 13 H 1S 0.00750 -0.01927 0.00768 -0.02963 0.02137 104 2S 0.00828 -0.01896 0.02006 -0.05421 0.03577 105 14 H 1S -0.05232 0.10153 -0.05702 -0.09041 -0.24610 106 2S -0.00563 0.02059 -0.05731 -0.07742 -0.22661 107 15 C 1S -0.00054 0.00085 -0.00145 -0.00079 0.00008 108 2S 0.00146 -0.00316 0.00494 0.00162 -0.00042 109 2PX 0.00150 -0.00258 0.00379 0.00212 0.00053 110 2PY -0.00098 0.00131 -0.00601 -0.00249 -0.00263 111 2PZ -0.00051 0.00143 -0.00241 -0.00040 -0.00197 112 3S 0.00214 -0.00368 0.00726 0.00446 -0.00090 113 3PX -0.00085 0.00244 -0.00254 0.00088 0.00502 114 3PY -0.00014 0.00061 -0.00593 -0.00186 -0.00317 115 3PZ -0.00081 0.00134 -0.00148 -0.00002 0.00105 116 4XX -0.00030 0.00069 -0.00092 0.00011 0.00026 117 4YY 0.00022 -0.00059 0.00083 -0.00006 -0.00003 118 4ZZ -0.00011 0.00020 -0.00015 -0.00007 -0.00029 119 4XY -0.00013 -0.00007 0.00021 0.00007 0.00022 120 4XZ -0.00006 0.00001 -0.00004 -0.00004 0.00048 121 4YZ -0.00009 0.00026 0.00002 0.00008 -0.00009 122 16 C 1S -0.00252 0.00388 -0.00833 -0.00135 -0.00374 123 2S 0.00480 -0.00790 0.01839 0.00289 0.00643 124 2PX 0.00742 -0.02077 0.02875 0.00193 0.00451 125 2PY -0.00329 0.00691 -0.01257 -0.00483 -0.00858 126 2PZ 0.00118 -0.00214 0.00752 -0.00437 -0.00897 127 3S 0.00751 -0.01862 0.03651 0.00836 0.02679 128 3PX 0.00620 -0.00786 0.01115 -0.00189 0.00121 129 3PY -0.00413 0.00703 -0.02235 -0.00382 -0.01032 130 3PZ 0.00045 -0.00999 0.01893 -0.00286 -0.00720 131 4XX -0.00102 0.00157 -0.00369 -0.00007 -0.00053 132 4YY 0.00005 -0.00062 0.00094 0.00025 -0.00026 133 4ZZ -0.00016 -0.00009 0.00063 0.00044 0.00031 134 4XY 0.00019 -0.00037 0.00065 -0.00021 -0.00053 135 4XZ 0.00002 -0.00007 -0.00012 0.00013 0.00085 136 4YZ 0.00076 -0.00131 0.00182 -0.00009 0.00048 137 17 C 1S -0.00111 0.00217 -0.00250 0.00146 0.00247 138 2S 0.00181 -0.00414 0.00432 -0.00201 -0.00326 139 2PX 0.00869 -0.01777 0.02088 -0.00592 -0.01049 140 2PY 0.00054 -0.00136 -0.00079 0.00077 0.00034 141 2PZ 0.00636 -0.01399 0.01474 -0.00442 -0.01052 142 3S 0.00591 -0.00784 0.01472 -0.00701 -0.01729 143 3PX 0.00659 -0.01730 0.01932 -0.00217 -0.01183 144 3PY 0.00087 -0.00302 -0.00355 0.00163 -0.00358 145 3PZ 0.00573 -0.00704 0.00955 -0.00872 -0.00538 146 4XX -0.00012 0.00019 -0.00068 0.00028 -0.00014 147 4YY 0.00005 0.00008 0.00046 0.00026 0.00027 148 4ZZ -0.00043 0.00076 -0.00081 0.00015 0.00080 149 4XY -0.00017 0.00072 -0.00117 -0.00033 -0.00008 150 4XZ 0.00013 -0.00013 0.00000 -0.00030 0.00001 151 4YZ -0.00020 0.00039 -0.00086 0.00029 0.00017 152 18 H 1S 0.00011 0.00011 0.00003 -0.00019 -0.00255 153 2S -0.00052 0.00168 -0.00245 -0.00261 -0.00161 154 19 H 1S 0.00421 -0.00921 0.01301 0.00258 0.00493 155 2S 0.00015 -0.00447 -0.00105 -0.00321 -0.01332 156 20 H 1S -0.00055 0.00176 -0.00018 -0.00125 0.00333 157 2S -0.00210 0.00548 -0.00031 -0.00297 0.01127 158 21 H 1S -0.00114 0.00218 -0.00313 0.00017 0.00208 159 2S -0.00344 0.00717 -0.01062 -0.00033 0.00672 160 22 O 1S 0.00015 0.00042 -0.00037 -0.00041 -0.00059 161 2S -0.00021 -0.00070 0.00066 0.00025 0.00108 162 2PX -0.00393 0.00729 -0.00858 0.00459 0.00520 163 2PY 0.00083 0.00074 0.00008 -0.00242 -0.00214 164 2PZ -0.00361 0.00760 -0.00807 0.00167 0.00525 165 3S -0.00063 -0.00499 0.00698 0.00507 0.00339 166 3PX -0.00366 0.00589 -0.00780 0.00547 0.00518 167 3PY 0.00033 0.00159 -0.00074 -0.00191 -0.00125 168 3PZ -0.00369 0.00831 -0.00906 0.00125 0.00448 169 4XX 0.00027 -0.00037 0.00026 -0.00051 -0.00048 170 4YY 0.00008 0.00010 -0.00004 -0.00005 -0.00014 171 4ZZ -0.00004 0.00041 -0.00041 -0.00037 0.00005 172 4XY 0.00015 -0.00024 0.00029 -0.00001 -0.00011 173 4XZ 0.00001 0.00003 0.00002 -0.00014 0.00009 174 4YZ 0.00000 -0.00006 -0.00011 0.00004 -0.00009 175 23 O 1S 0.00044 -0.00157 0.00371 0.00109 0.00111 176 2S -0.00137 0.00300 -0.00679 -0.00234 -0.00124 177 2PX -0.00296 0.01008 -0.01532 -0.00093 -0.00048 178 2PY 0.00165 0.00188 0.00018 0.00206 -0.00205 179 2PZ 0.00004 -0.00152 -0.00340 0.00211 0.00841 180 3S -0.00055 0.01055 -0.02855 -0.00687 -0.01185 181 3PX -0.00206 0.00959 -0.01531 0.00032 -0.00167 182 3PY 0.00172 0.00105 -0.00127 0.00053 -0.00238 183 3PZ -0.00059 -0.00081 -0.00060 0.00217 0.00828 184 4XX 0.00012 -0.00090 0.00191 0.00015 0.00081 185 4YY -0.00010 -0.00042 0.00058 0.00020 0.00036 186 4ZZ -0.00034 -0.00011 0.00008 -0.00015 0.00070 187 4XY -0.00009 0.00065 -0.00087 -0.00031 -0.00007 188 4XZ -0.00013 -0.00010 0.00037 0.00003 0.00006 189 4YZ 0.00005 -0.00045 0.00045 0.00006 0.00042 51 52 53 54 55 51 3S 0.31661 52 3PX -0.01343 0.08894 53 3PY 0.00454 -0.00399 0.08740 54 3PZ 0.01442 -0.00470 0.00054 0.08364 55 4XX 0.00061 0.00655 -0.00340 0.00441 0.00161 56 4YY -0.00513 -0.00060 0.00600 0.00026 -0.00038 57 4ZZ -0.00144 -0.00412 -0.00421 -0.00604 -0.00066 58 4XY -0.00145 -0.00648 0.00089 -0.00022 -0.00053 59 4XZ 0.00055 0.00512 -0.00077 -0.00403 0.00012 60 4YZ 0.00172 -0.00046 -0.00034 -0.00671 -0.00036 61 5 C 1S 0.00743 0.00123 -0.01339 -0.00141 0.00213 62 2S 0.01043 -0.00546 0.04076 0.00469 -0.00499 63 2PX -0.00699 -0.00956 0.01498 0.00257 -0.00014 64 2PY -0.12406 -0.00030 -0.14739 0.00425 0.00739 65 2PZ 0.00171 0.00000 -0.00995 -0.00656 -0.00084 66 3S -0.02347 -0.00318 0.02728 0.00286 -0.00733 67 3PX -0.00318 -0.00936 0.00757 0.00270 -0.00053 68 3PY -0.02728 -0.00758 -0.06679 0.00690 0.00364 69 3PZ 0.00286 0.00269 -0.00692 -0.00628 -0.00072 70 4XX -0.00733 -0.00053 -0.00364 -0.00072 0.00003 71 4YY 0.01334 0.00060 0.00464 -0.00028 -0.00009 72 4ZZ -0.00345 0.00042 -0.00364 0.00061 0.00031 73 4XY -0.00013 -0.00558 0.00026 0.00008 -0.00041 74 4XZ 0.00019 -0.00055 0.00122 0.00054 0.00002 75 4YZ 0.00030 -0.00002 0.00018 -0.00516 -0.00030 76 6 C 1S -0.00250 0.00056 0.00694 -0.00008 0.00016 77 2S -0.01274 0.00525 -0.02183 -0.00678 -0.00041 78 2PX 0.02495 0.01176 -0.01115 -0.00009 0.00365 79 2PY 0.07999 -0.00077 0.05357 0.00807 0.00128 80 2PZ 0.03944 -0.01383 0.01823 0.01469 0.00196 81 3S -0.00944 -0.01044 -0.01954 -0.00763 -0.00068 82 3PX 0.02904 0.00964 -0.00004 -0.00019 0.00403 83 3PY 0.02681 0.01197 0.01613 -0.00304 0.00000 84 3PZ 0.03637 -0.01673 0.01327 0.01047 0.00058 85 4XX -0.00265 -0.00002 -0.00159 -0.00061 -0.00003 86 4YY 0.00575 0.00023 0.00556 0.00032 -0.00010 87 4ZZ -0.00201 0.00032 -0.00155 0.00032 0.00014 88 4XY -0.00198 0.00015 -0.00250 -0.00042 0.00020 89 4XZ 0.00035 0.00028 0.00257 -0.00025 0.00013 90 4YZ 0.00156 -0.00036 0.00195 0.00007 -0.00011 91 7 H 1S 0.00394 -0.00101 0.00013 -0.00072 -0.00012 92 2S 0.00086 0.00221 -0.00083 -0.00433 -0.00076 93 8 H 1S 0.04112 -0.02444 -0.01411 0.01728 0.00073 94 2S 0.05161 -0.03546 -0.01672 0.03123 0.00122 95 9 H 1S -0.07034 0.02243 0.00898 -0.01991 -0.00107 96 2S -0.07135 0.03188 0.01737 -0.02753 -0.00228 97 10 H 1S 0.08698 0.11388 -0.04156 0.02492 0.01312 98 2S 0.00976 0.09997 -0.03171 0.02280 0.01314 99 11 H 1S -0.03329 -0.01772 -0.01206 -0.00087 -0.00159 100 2S -0.03855 -0.02212 -0.01847 -0.00802 -0.00111 101 12 H 1S 0.04866 0.00062 0.03681 0.00267 -0.00016 102 2S 0.05329 -0.00390 0.04916 0.00734 0.00001 103 13 H 1S -0.02030 0.00206 -0.01691 0.01668 0.00167 104 2S -0.01041 0.00787 -0.02235 0.02285 0.00396 105 14 H 1S 0.07881 -0.02312 -0.04110 -0.11026 -0.00782 106 2S -0.00346 -0.02450 -0.03433 -0.09887 -0.00873 107 15 C 1S 0.00408 -0.00122 -0.00091 0.00031 -0.00031 108 2S -0.01164 0.00217 0.00357 -0.00057 0.00073 109 2PX -0.01697 0.00153 0.00550 -0.00191 0.00097 110 2PY 0.00749 -0.00584 -0.00294 -0.00001 -0.00138 111 2PZ 0.00016 -0.00061 -0.00067 -0.00484 -0.00043 112 3S -0.01288 0.00264 0.00542 -0.00071 0.00106 113 3PX 0.00459 -0.00042 -0.00044 0.00326 0.00011 114 3PY -0.00563 -0.00172 -0.00378 -0.00148 -0.00129 115 3PZ 0.00580 0.00013 -0.00114 0.00192 -0.00064 116 4XX 0.00219 0.00009 -0.00032 0.00110 -0.00020 117 4YY -0.00108 -0.00010 0.00016 -0.00035 0.00015 118 4ZZ -0.00025 0.00010 -0.00011 -0.00077 -0.00003 119 4XY 0.00194 -0.00061 0.00048 -0.00010 0.00004 120 4XZ 0.00197 -0.00010 -0.00035 0.00125 -0.00006 121 4YZ -0.00025 0.00042 0.00011 -0.00107 0.00010 122 16 C 1S 0.01272 -0.00698 -0.00303 -0.00322 -0.00136 123 2S -0.02730 0.01248 0.00508 0.00394 0.00219 124 2PX -0.02700 0.00066 0.01966 0.00523 0.00744 125 2PY 0.02356 -0.00632 -0.00940 -0.00968 -0.00215 126 2PZ -0.01478 0.00748 0.00327 -0.01192 0.00482 127 3S -0.03283 0.01724 0.01615 0.01053 0.00463 128 3PX -0.01694 -0.00040 0.01069 0.00267 0.00475 129 3PY 0.01115 -0.00820 -0.00503 -0.00539 -0.00286 130 3PZ -0.01681 0.00773 0.00600 -0.00718 0.00364 131 4XX 0.00053 -0.00120 0.00009 -0.00164 0.00008 132 4YY 0.00010 -0.00021 0.00016 -0.00010 -0.00005 133 4ZZ 0.00097 0.00054 -0.00022 0.00151 -0.00012 134 4XY -0.00252 0.00016 -0.00030 -0.00096 -0.00002 135 4XZ 0.00241 -0.00067 0.00049 -0.00008 0.00026 136 4YZ -0.00406 0.00018 0.00080 0.00020 0.00012 137 17 C 1S 0.00507 -0.00016 0.00059 0.00228 -0.00016 138 2S -0.00646 -0.00019 0.00054 -0.00320 0.00025 139 2PX -0.06639 0.00532 0.00025 -0.01255 0.00239 140 2PY -0.01067 -0.00062 0.00521 0.00324 0.00105 141 2PZ -0.04806 -0.00111 0.00525 -0.01129 0.00074 142 3S -0.02351 0.00234 -0.00615 -0.01199 0.00063 143 3PX -0.04974 0.00344 0.00337 -0.01093 0.00100 144 3PY -0.01821 -0.00168 0.00512 -0.00280 -0.00021 145 3PZ -0.03324 0.00065 -0.00081 -0.00580 0.00097 146 4XX -0.00132 -0.00064 0.00024 -0.00021 -0.00006 147 4YY -0.00051 0.00060 0.00012 -0.00002 0.00007 148 4ZZ 0.00260 -0.00021 -0.00006 0.00076 -0.00007 149 4XY 0.00093 -0.00002 -0.00104 -0.00008 -0.00035 150 4XZ -0.00190 0.00029 -0.00101 -0.00045 -0.00009 151 4YZ 0.00113 -0.00053 -0.00020 0.00033 -0.00034 152 18 H 1S -0.00593 0.00051 0.00054 -0.00587 0.00010 153 2S -0.00470 -0.00074 -0.00161 -0.00808 0.00038 154 19 H 1S -0.02193 0.00374 0.00555 0.01039 -0.00003 155 2S -0.01602 -0.00225 -0.00098 0.00217 -0.00259 156 20 H 1S 0.00835 0.00247 -0.00017 0.00378 0.00117 157 2S 0.02173 0.00375 -0.00075 0.00921 0.00199 158 21 H 1S 0.01395 -0.00033 -0.00267 0.00684 -0.00083 159 2S 0.03203 -0.00213 -0.00669 0.01307 -0.00196 160 22 O 1S -0.00489 0.00123 -0.00170 -0.00039 -0.00012 161 2S 0.01225 -0.00373 0.00436 0.00091 0.00034 162 2PX 0.03589 -0.00293 0.00522 0.00686 -0.00105 163 2PY -0.01185 0.00707 -0.00814 -0.00425 -0.00003 164 2PZ 0.03072 0.00086 -0.00401 0.00183 -0.00118 165 3S 0.01358 -0.00142 0.00753 0.00147 0.00070 166 3PX 0.02873 -0.00211 0.00357 0.00616 -0.00108 167 3PY -0.00689 0.00480 -0.00663 -0.00281 -0.00013 168 3PZ 0.03047 -0.00029 -0.00307 0.00229 -0.00099 169 4XX -0.00159 -0.00004 -0.00025 -0.00035 0.00000 170 4YY 0.00021 -0.00025 0.00046 0.00005 0.00003 171 4ZZ 0.00074 0.00005 -0.00043 0.00006 0.00003 172 4XY -0.00152 0.00009 -0.00002 -0.00013 0.00007 173 4XZ -0.00053 0.00008 -0.00030 0.00008 -0.00001 174 4YZ -0.00006 -0.00024 0.00008 0.00010 -0.00005 175 23 O 1S -0.00155 0.00042 0.00367 -0.00071 0.00051 176 2S -0.00300 0.00191 -0.00816 0.00097 -0.00101 177 2PX 0.01341 0.00448 -0.01166 0.01571 -0.00386 178 2PY -0.03549 0.01304 0.00111 -0.00289 0.00036 179 2PZ 0.03273 -0.00614 -0.00409 0.03341 -0.00241 180 3S 0.01108 -0.01174 -0.01352 -0.00007 -0.00312 181 3PX 0.01574 -0.00003 -0.00815 0.01212 -0.00320 182 3PY -0.02545 0.00761 0.00039 -0.00169 0.00004 183 3PZ 0.02358 -0.00190 -0.00476 0.02471 -0.00227 184 4XX -0.00072 0.00083 0.00053 0.00058 0.00032 185 4YY -0.00274 0.00091 0.00032 -0.00001 0.00003 186 4ZZ -0.00033 0.00005 -0.00009 -0.00031 -0.00004 187 4XY 0.00087 0.00015 -0.00069 0.00047 -0.00017 188 4XZ 0.00093 -0.00011 0.00013 -0.00010 0.00010 189 4YZ 0.00078 -0.00027 0.00010 0.00133 0.00000 56 57 58 59 60 56 4YY 0.00123 57 4ZZ -0.00029 0.00156 58 4XY 0.00020 0.00031 0.00089 59 4XZ -0.00003 -0.00001 -0.00040 0.00065 60 4YZ -0.00016 0.00052 -0.00001 0.00032 0.00095 61 5 C 1S -0.00691 0.00191 -0.00027 0.00003 0.00016 62 2S 0.01194 -0.00471 0.00034 -0.00021 -0.00014 63 2PX 0.00050 0.00084 0.01106 -0.00040 0.00058 64 2PY -0.00832 0.00779 -0.00012 -0.00087 -0.00014 65 2PZ -0.00006 -0.00005 0.00061 0.00033 0.01102 66 3S 0.01334 -0.00345 0.00013 0.00019 -0.00029 67 3PX 0.00060 0.00042 0.00558 -0.00054 0.00002 68 3PY -0.00464 0.00364 0.00026 -0.00122 0.00018 69 3PZ -0.00028 0.00062 -0.00008 0.00054 0.00516 70 4XX -0.00009 0.00031 0.00041 0.00002 0.00030 71 4YY -0.00007 -0.00023 -0.00008 0.00008 0.00007 72 4ZZ -0.00023 0.00014 -0.00029 -0.00004 -0.00041 73 4XY 0.00008 0.00029 0.00073 -0.00033 0.00011 74 4XZ 0.00008 -0.00004 0.00033 -0.00005 -0.00025 75 4YZ -0.00007 0.00041 0.00011 0.00025 0.00079 76 6 C 1S -0.00049 -0.00026 0.00116 -0.00026 -0.00106 77 2S 0.00081 0.00065 -0.00266 0.00086 0.00215 78 2PX -0.00065 -0.00200 -0.00330 0.00015 0.00485 79 2PY -0.00189 -0.00081 0.00360 -0.00083 -0.00279 80 2PZ -0.00247 -0.00116 0.00442 -0.00124 -0.00362 81 3S 0.00049 0.00034 -0.00074 0.00067 0.00238 82 3PX -0.00173 -0.00215 -0.00167 0.00002 0.00205 83 3PY -0.00037 0.00033 -0.00002 0.00076 -0.00053 84 3PZ -0.00042 -0.00125 0.00246 -0.00127 -0.00114 85 4XX 0.00006 0.00010 0.00019 0.00006 0.00022 86 4YY 0.00009 -0.00023 0.00017 -0.00006 -0.00012 87 4ZZ -0.00005 0.00001 -0.00019 0.00004 -0.00025 88 4XY -0.00026 0.00012 0.00005 0.00001 -0.00011 89 4XZ -0.00024 -0.00004 0.00006 0.00006 -0.00007 90 4YZ 0.00023 -0.00014 -0.00017 -0.00001 0.00011 91 7 H 1S -0.00007 0.00081 -0.00086 -0.00019 0.00072 92 2S -0.00031 0.00188 -0.00188 -0.00024 0.00174 93 8 H 1S 0.00006 -0.00217 0.00056 0.00042 -0.00069 94 2S -0.00009 -0.00316 0.00134 -0.00063 -0.00166 95 9 H 1S 0.00654 -0.00226 0.00353 0.00070 -0.00328 96 2S 0.00714 -0.00258 0.00143 0.00284 -0.00149 97 10 H 1S -0.00578 -0.00706 -0.00990 0.00625 -0.00220 98 2S -0.00444 -0.00742 -0.00889 0.00503 -0.00252 99 11 H 1S 0.00270 0.00161 0.00756 -0.00077 0.00233 100 2S -0.00044 0.00325 0.00705 -0.00066 0.00265 101 12 H 1S -0.00012 -0.00079 0.00163 -0.00031 -0.00123 102 2S 0.00026 -0.00199 0.00254 -0.00110 -0.00177 103 13 H 1S 0.00191 -0.00098 -0.00207 -0.00076 -0.00760 104 2S -0.00144 -0.00103 -0.00259 -0.00071 -0.00746 105 14 H 1S -0.00511 0.01314 0.00170 0.00471 0.01046 106 2S -0.00338 0.01365 0.00232 0.00364 0.00945 107 15 C 1S 0.00000 0.00011 -0.00001 -0.00012 0.00000 108 2S -0.00023 -0.00036 0.00000 0.00023 0.00009 109 2PX -0.00021 -0.00065 0.00000 0.00023 0.00020 110 2PY 0.00013 0.00087 0.00032 -0.00014 0.00001 111 2PZ 0.00010 0.00016 0.00004 -0.00011 0.00009 112 3S -0.00024 -0.00076 0.00002 0.00033 0.00014 113 3PX 0.00020 -0.00032 0.00003 -0.00014 0.00003 114 3PY 0.00032 0.00110 0.00037 -0.00001 0.00000 115 3PZ 0.00019 0.00051 -0.00001 -0.00010 -0.00010 116 4XX 0.00009 0.00017 0.00000 -0.00003 -0.00004 117 4YY -0.00006 -0.00011 -0.00001 0.00003 0.00001 118 4ZZ 0.00001 -0.00001 0.00001 -0.00002 0.00002 119 4XY -0.00004 -0.00009 -0.00002 -0.00003 0.00001 120 4XZ 0.00001 0.00008 -0.00001 -0.00001 -0.00004 121 4YZ -0.00003 -0.00009 0.00000 -0.00001 0.00003 122 16 C 1S 0.00003 0.00050 0.00038 -0.00042 0.00008 123 2S -0.00022 -0.00107 -0.00071 0.00107 -0.00035 124 2PX -0.00283 -0.00457 -0.00066 0.00080 0.00036 125 2PY 0.00071 0.00135 0.00040 -0.00036 -0.00022 126 2PZ -0.00169 -0.00251 -0.00003 -0.00008 0.00084 127 3S -0.00125 -0.00270 -0.00136 0.00062 -0.00098 128 3PX -0.00209 -0.00276 -0.00007 0.00061 0.00028 129 3PY 0.00033 0.00257 0.00068 -0.00055 0.00030 130 3PZ -0.00131 -0.00178 -0.00051 0.00031 0.00062 131 4XX -0.00006 -0.00011 0.00012 -0.00013 0.00010 132 4YY 0.00005 0.00000 -0.00001 0.00004 -0.00003 133 4ZZ 0.00008 0.00012 -0.00004 0.00001 -0.00002 134 4XY -0.00005 0.00006 -0.00003 0.00005 0.00003 135 4XZ -0.00009 -0.00026 0.00001 -0.00010 0.00002 136 4YZ -0.00007 -0.00005 -0.00007 0.00011 -0.00001 137 17 C 1S 0.00001 -0.00016 0.00002 -0.00023 -0.00005 138 2S -0.00008 0.00035 0.00012 0.00039 0.00009 139 2PX -0.00133 -0.00044 -0.00015 0.00156 0.00041 140 2PY -0.00075 -0.00031 0.00039 -0.00014 0.00071 141 2PZ -0.00048 -0.00004 -0.00053 0.00103 0.00021 142 3S -0.00002 -0.00020 0.00068 0.00133 0.00091 143 3PX -0.00068 0.00017 -0.00054 0.00122 0.00033 144 3PY -0.00047 0.00081 0.00060 0.00003 0.00057 145 3PZ -0.00066 -0.00019 0.00011 0.00086 0.00004 146 4XX 0.00003 -0.00002 -0.00007 -0.00001 0.00002 147 4YY -0.00001 -0.00004 0.00001 0.00003 -0.00003 148 4ZZ 0.00001 0.00003 0.00004 -0.00007 -0.00001 149 4XY 0.00013 0.00023 0.00004 -0.00002 -0.00005 150 4XZ 0.00005 0.00006 0.00000 0.00002 0.00000 151 4YZ 0.00013 0.00018 -0.00001 -0.00001 -0.00007 152 18 H 1S -0.00005 -0.00019 0.00003 0.00000 0.00018 153 2S -0.00008 -0.00057 0.00004 -0.00012 0.00031 154 19 H 1S 0.00008 0.00030 -0.00049 0.00093 -0.00025 155 2S 0.00051 0.00254 0.00004 0.00077 0.00041 156 20 H 1S -0.00054 -0.00040 0.00033 -0.00018 0.00017 157 2S -0.00065 -0.00129 -0.00003 -0.00048 -0.00043 158 21 H 1S 0.00030 0.00070 0.00000 -0.00015 -0.00026 159 2S 0.00080 0.00139 0.00004 -0.00051 -0.00047 160 22 O 1S 0.00003 0.00011 0.00017 0.00006 0.00003 161 2S -0.00012 -0.00034 -0.00034 -0.00013 0.00002 162 2PX 0.00047 0.00047 -0.00025 -0.00064 -0.00013 163 2PY 0.00019 0.00049 0.00005 0.00020 -0.00009 164 2PZ 0.00025 0.00073 0.00016 -0.00038 -0.00034 165 3S -0.00016 -0.00058 -0.00126 -0.00016 -0.00041 166 3PX 0.00051 0.00048 -0.00023 -0.00058 -0.00025 167 3PY 0.00027 0.00030 0.00013 0.00013 -0.00005 168 3PZ 0.00025 0.00052 0.00030 -0.00046 -0.00017 169 4XX -0.00003 0.00005 0.00004 0.00004 0.00003 170 4YY -0.00003 -0.00003 0.00002 0.00001 0.00003 171 4ZZ 0.00000 -0.00004 0.00003 -0.00002 0.00004 172 4XY -0.00004 -0.00004 0.00002 0.00002 0.00001 173 4XZ 0.00001 0.00001 0.00001 0.00001 -0.00001 174 4YZ 0.00003 0.00001 -0.00001 -0.00001 -0.00001 175 23 O 1S -0.00008 -0.00048 -0.00014 0.00004 0.00009 176 2S 0.00029 0.00113 0.00024 0.00002 -0.00023 177 2PX 0.00161 0.00363 0.00018 -0.00019 -0.00050 178 2PY 0.00047 0.00057 0.00002 0.00045 0.00027 179 2PZ 0.00108 0.00235 -0.00008 -0.00013 -0.00117 180 3S 0.00022 0.00269 0.00112 -0.00008 -0.00005 181 3PX 0.00123 0.00273 0.00027 -0.00015 -0.00031 182 3PY 0.00027 0.00060 0.00008 0.00037 0.00016 183 3PZ 0.00116 0.00196 -0.00018 -0.00011 -0.00101 184 4XX -0.00008 -0.00019 -0.00006 0.00002 -0.00002 185 4YY 0.00004 0.00003 -0.00001 0.00002 -0.00002 186 4ZZ 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 187 4XY 0.00006 0.00016 0.00001 -0.00001 -0.00002 188 4XZ -0.00002 -0.00010 -0.00001 -0.00002 0.00002 189 4YZ -0.00001 0.00003 -0.00002 0.00000 -0.00003 61 62 63 64 65 61 5 C 1S 2.05093 62 2S -0.05356 0.30675 63 2PX -0.00216 0.00247 0.39946 64 2PY -0.00197 0.00049 0.00273 0.38112 65 2PZ 0.00106 -0.00015 0.00826 -0.00399 0.40015 66 3S -0.18821 0.28344 -0.02740 -0.00449 0.02950 67 3PX 0.00084 0.00408 0.18488 0.00135 -0.00022 68 3PY 0.00045 0.00297 0.00883 0.17478 -0.00087 69 3PZ 0.00065 -0.00479 -0.00273 -0.00166 0.17902 70 4XX -0.01716 -0.00165 0.01423 0.00838 0.01104 71 4YY -0.01550 -0.00526 -0.00118 -0.01525 0.00027 72 4ZZ -0.01720 -0.00155 -0.00940 0.01006 -0.01441 73 4XY -0.00095 0.00184 0.01373 0.00047 0.00100 74 4XZ -0.00087 0.00221 0.01149 0.00052 -0.00892 75 4YZ 0.00108 -0.00202 0.00121 -0.00054 0.01458 76 6 C 1S 0.01244 -0.02396 0.04791 -0.02374 -0.04591 77 2S -0.02357 0.03949 -0.10350 0.04947 0.09404 78 2PX -0.03608 0.07422 -0.10587 0.08844 0.13906 79 2PY 0.02997 -0.05500 0.09324 -0.03184 -0.08287 80 2PZ 0.04415 -0.09015 0.15610 -0.07088 -0.13089 81 3S 0.00108 0.01380 -0.06882 0.03173 0.09339 82 3PX -0.00170 0.01260 -0.04391 0.03957 0.03898 83 3PY 0.00483 -0.01501 0.00852 -0.01130 -0.01734 84 3PZ 0.00524 -0.01805 0.05917 -0.02974 -0.04186 85 4XX -0.00217 0.00325 0.00835 0.00374 0.00582 86 4YY 0.00156 -0.00345 0.00282 -0.00944 -0.00290 87 4ZZ -0.00143 0.00169 -0.00375 0.00316 -0.00993 88 4XY 0.00238 -0.00462 0.00337 0.00344 -0.00553 89 4XZ 0.00437 -0.00809 0.00315 -0.00565 -0.00345 90 4YZ -0.00280 0.00538 -0.00632 -0.00256 0.00441 91 7 H 1S -0.00724 0.01592 -0.02367 0.01141 0.02600 92 2S -0.00969 0.02215 -0.04597 0.01667 0.05316 93 8 H 1S -0.00076 0.00122 -0.00236 -0.00106 0.00145 94 2S -0.00031 0.00002 0.00181 -0.00123 -0.00429 95 9 H 1S -0.00735 0.01455 -0.00327 -0.03619 0.00279 96 2S -0.00920 0.01851 -0.01493 -0.05935 0.01378 97 10 H 1S 0.00849 -0.02092 -0.02233 0.02680 -0.00813 98 2S 0.01082 -0.02314 -0.03249 0.05106 -0.01877 99 11 H 1S -0.05287 0.10266 0.24468 0.08046 0.06960 100 2S -0.00681 0.02188 0.21795 0.06585 0.06417 101 12 H 1S 0.01192 -0.02350 0.02591 -0.03151 -0.02254 102 2S 0.01495 -0.02651 0.05281 -0.05872 -0.04426 103 13 H 1S -0.05232 0.10153 -0.05692 0.09049 -0.24609 104 2S -0.00563 0.02059 -0.05722 0.07750 -0.22660 105 14 H 1S 0.00750 -0.01927 0.00769 0.02962 0.02139 106 2S 0.00827 -0.01896 0.02008 0.05419 0.03579 107 15 C 1S -0.00054 0.00085 -0.00145 0.00079 0.00008 108 2S 0.00146 -0.00316 0.00494 -0.00162 -0.00043 109 2PX 0.00150 -0.00258 0.00379 -0.00213 0.00052 110 2PY 0.00098 -0.00132 0.00601 -0.00249 0.00262 111 2PZ -0.00051 0.00143 -0.00241 0.00040 -0.00197 112 3S 0.00214 -0.00368 0.00726 -0.00447 -0.00090 113 3PX -0.00085 0.00244 -0.00254 -0.00088 0.00502 114 3PY 0.00014 -0.00061 0.00593 -0.00186 0.00317 115 3PZ -0.00081 0.00134 -0.00148 0.00003 0.00104 116 4XX -0.00030 0.00069 -0.00092 -0.00011 0.00026 117 4YY 0.00022 -0.00059 0.00083 0.00006 -0.00003 118 4ZZ -0.00011 0.00020 -0.00015 0.00007 -0.00029 119 4XY 0.00013 0.00007 -0.00021 0.00007 -0.00022 120 4XZ -0.00006 0.00001 -0.00004 0.00004 0.00048 121 4YZ 0.00009 -0.00026 -0.00002 0.00008 0.00009 122 16 C 1S -0.00111 0.00217 -0.00249 -0.00146 0.00247 123 2S 0.00181 -0.00414 0.00431 0.00201 -0.00326 124 2PX 0.00869 -0.01776 0.02088 0.00592 -0.01050 125 2PY -0.00054 0.00136 0.00079 0.00078 -0.00034 126 2PZ 0.00636 -0.01399 0.01474 0.00442 -0.01052 127 3S 0.00590 -0.00783 0.01472 0.00700 -0.01729 128 3PX 0.00658 -0.01730 0.01932 0.00217 -0.01182 129 3PY -0.00087 0.00302 0.00355 0.00163 0.00358 130 3PZ 0.00574 -0.00704 0.00955 0.00872 -0.00538 131 4XX -0.00012 0.00019 -0.00068 -0.00028 -0.00014 132 4YY 0.00005 0.00008 0.00046 -0.00026 0.00027 133 4ZZ -0.00043 0.00076 -0.00081 -0.00015 0.00080 134 4XY 0.00017 -0.00072 0.00117 -0.00033 0.00008 135 4XZ 0.00013 -0.00013 -0.00001 0.00030 0.00001 136 4YZ 0.00020 -0.00039 0.00086 0.00029 -0.00017 137 17 C 1S -0.00252 0.00388 -0.00833 0.00134 -0.00374 138 2S 0.00480 -0.00790 0.01838 -0.00288 0.00642 139 2PX 0.00742 -0.02077 0.02875 -0.00193 0.00451 140 2PY 0.00329 -0.00691 0.01257 -0.00484 0.00858 141 2PZ 0.00118 -0.00214 0.00753 0.00437 -0.00896 142 3S 0.00752 -0.01862 0.03650 -0.00836 0.02678 143 3PX 0.00620 -0.00786 0.01116 0.00189 0.00121 144 3PY 0.00413 -0.00703 0.02234 -0.00381 0.01032 145 3PZ 0.00045 -0.00999 0.01893 0.00287 -0.00721 146 4XX -0.00102 0.00157 -0.00369 0.00007 -0.00053 147 4YY 0.00005 -0.00062 0.00094 -0.00025 -0.00026 148 4ZZ -0.00016 -0.00010 0.00063 -0.00044 0.00031 149 4XY -0.00019 0.00037 -0.00065 -0.00021 0.00053 150 4XZ 0.00002 -0.00007 -0.00012 -0.00013 0.00085 151 4YZ -0.00076 0.00131 -0.00182 -0.00009 -0.00048 152 18 H 1S 0.00011 0.00011 0.00003 0.00019 -0.00255 153 2S -0.00052 0.00168 -0.00245 0.00261 -0.00161 154 19 H 1S -0.00055 0.00176 -0.00018 0.00124 0.00333 155 2S -0.00210 0.00548 -0.00031 0.00297 0.01127 156 20 H 1S 0.00421 -0.00920 0.01301 -0.00258 0.00493 157 2S 0.00015 -0.00447 -0.00105 0.00321 -0.01333 158 21 H 1S -0.00114 0.00218 -0.00313 -0.00017 0.00208 159 2S -0.00345 0.00717 -0.01062 0.00033 0.00672 160 22 O 1S 0.00044 -0.00157 0.00371 -0.00109 0.00111 161 2S -0.00137 0.00300 -0.00679 0.00234 -0.00124 162 2PX -0.00296 0.01007 -0.01532 0.00093 -0.00048 163 2PY -0.00165 -0.00188 -0.00018 0.00206 0.00205 164 2PZ 0.00003 -0.00152 -0.00341 -0.00210 0.00841 165 3S -0.00054 0.01055 -0.02854 0.00687 -0.01185 166 3PX -0.00206 0.00958 -0.01531 -0.00032 -0.00167 167 3PY -0.00172 -0.00105 0.00127 0.00054 0.00238 168 3PZ -0.00059 -0.00081 -0.00060 -0.00217 0.00828 169 4XX 0.00012 -0.00090 0.00191 -0.00015 0.00081 170 4YY -0.00010 -0.00042 0.00058 -0.00020 0.00036 171 4ZZ -0.00034 -0.00011 0.00008 0.00015 0.00070 172 4XY 0.00009 -0.00065 0.00087 -0.00031 0.00007 173 4XZ -0.00013 -0.00010 0.00037 -0.00003 0.00006 174 4YZ -0.00005 0.00045 -0.00045 0.00006 -0.00042 175 23 O 1S 0.00015 0.00042 -0.00037 0.00041 -0.00059 176 2S -0.00020 -0.00070 0.00066 -0.00025 0.00108 177 2PX -0.00393 0.00729 -0.00858 -0.00458 0.00520 178 2PY -0.00083 -0.00074 -0.00008 -0.00242 0.00214 179 2PZ -0.00361 0.00759 -0.00808 -0.00167 0.00525 180 3S -0.00062 -0.00499 0.00698 -0.00506 0.00339 181 3PX -0.00366 0.00588 -0.00780 -0.00547 0.00518 182 3PY -0.00033 -0.00159 0.00074 -0.00191 0.00125 183 3PZ -0.00369 0.00831 -0.00906 -0.00125 0.00447 184 4XX 0.00027 -0.00037 0.00026 0.00051 -0.00048 185 4YY 0.00008 0.00010 -0.00004 0.00005 -0.00014 186 4ZZ -0.00004 0.00041 -0.00041 0.00037 0.00005 187 4XY -0.00015 0.00024 -0.00029 -0.00001 0.00011 188 4XZ 0.00001 0.00003 0.00002 0.00013 0.00009 189 4YZ 0.00000 0.00006 0.00011 0.00004 0.00009 66 67 68 69 70 66 3S 0.31661 67 3PX -0.01344 0.08895 68 3PY -0.00453 0.00399 0.08740 69 3PZ 0.01442 -0.00470 -0.00053 0.08364 70 4XX 0.00061 0.00654 0.00339 0.00441 0.00161 71 4YY -0.00513 -0.00060 -0.00600 0.00025 -0.00038 72 4ZZ -0.00144 -0.00411 0.00421 -0.00604 -0.00066 73 4XY 0.00145 0.00647 0.00089 0.00022 0.00053 74 4XZ 0.00055 0.00513 0.00077 -0.00402 0.00012 75 4YZ -0.00172 0.00046 -0.00034 0.00672 0.00036 76 6 C 1S 0.00574 0.00940 -0.00508 -0.00844 -0.00124 77 2S 0.02216 -0.03227 0.00884 0.03020 0.00156 78 2PX 0.05719 -0.05673 0.04981 0.07259 -0.00790 79 2PY -0.11777 0.04712 0.00332 -0.04274 -0.00282 80 2PZ -0.11980 0.07740 -0.03348 -0.05935 -0.00508 81 3S -0.00960 -0.01393 0.00117 0.02437 0.00363 82 3PX -0.01344 -0.02375 0.02541 0.02247 -0.00668 83 3PY -0.02718 0.00356 -0.00174 -0.00470 -0.00209 84 3PZ -0.03145 0.02816 -0.00868 -0.01694 -0.00403 85 4XX 0.00542 0.00302 0.00205 0.00314 0.00072 86 4YY -0.00724 0.00228 -0.00365 -0.00214 -0.00025 87 4ZZ 0.00263 -0.00258 0.00115 -0.00367 -0.00050 88 4XY -0.00421 0.00160 0.00156 -0.00259 0.00023 89 4XZ -0.01029 0.00109 -0.00311 -0.00117 -0.00024 90 4YZ 0.00641 -0.00361 -0.00078 0.00221 -0.00007 91 7 H 1S 0.04111 -0.02444 0.01411 0.01727 0.00073 92 2S 0.05160 -0.03546 0.01672 0.03122 0.00122 93 8 H 1S 0.00393 -0.00100 -0.00013 -0.00072 -0.00012 94 2S 0.00086 0.00222 0.00083 -0.00434 -0.00076 95 9 H 1S 0.04866 0.00061 -0.03681 0.00265 -0.00016 96 2S 0.05328 -0.00391 -0.04916 0.00732 0.00001 97 10 H 1S -0.03330 -0.01771 0.01206 -0.00088 -0.00159 98 2S -0.03856 -0.02211 0.01847 -0.00802 -0.00110 99 11 H 1S 0.08698 0.11387 0.04154 0.02498 0.01312 100 2S 0.00976 0.09997 0.03169 0.02284 0.01314 101 12 H 1S -0.07034 0.02244 -0.00897 -0.01990 -0.00107 102 2S -0.07134 0.03189 -0.01736 -0.02752 -0.00228 103 13 H 1S 0.07881 -0.02308 0.04113 -0.11026 -0.00783 104 2S -0.00344 -0.02446 0.03436 -0.09887 -0.00873 105 14 H 1S -0.02028 0.00205 0.01691 0.01670 0.00168 106 2S -0.01039 0.00787 0.02234 0.02287 0.00396 107 15 C 1S 0.00408 -0.00122 0.00091 0.00032 -0.00031 108 2S -0.01164 0.00217 -0.00357 -0.00058 0.00073 109 2PX -0.01698 0.00153 -0.00551 -0.00192 0.00097 110 2PY -0.00750 0.00584 -0.00294 0.00001 0.00138 111 2PZ 0.00015 -0.00060 0.00067 -0.00484 -0.00043 112 3S -0.01289 0.00265 -0.00542 -0.00071 0.00106 113 3PX 0.00460 -0.00042 0.00044 0.00325 0.00011 114 3PY 0.00563 0.00172 -0.00378 0.00148 0.00129 115 3PZ 0.00581 0.00012 0.00114 0.00192 -0.00064 116 4XX 0.00219 0.00008 0.00031 0.00111 -0.00020 117 4YY -0.00108 -0.00010 -0.00016 -0.00035 0.00015 118 4ZZ -0.00025 0.00010 0.00011 -0.00077 -0.00003 119 4XY -0.00194 0.00061 0.00048 0.00010 -0.00004 120 4XZ 0.00198 -0.00010 0.00035 0.00125 -0.00006 121 4YZ 0.00025 -0.00042 0.00011 0.00107 -0.00010 122 16 C 1S 0.00506 -0.00016 -0.00059 0.00228 -0.00015 123 2S -0.00646 -0.00019 -0.00054 -0.00321 0.00025 124 2PX -0.06641 0.00534 -0.00025 -0.01257 0.00239 125 2PY 0.01066 0.00063 0.00522 -0.00323 -0.00105 126 2PZ -0.04808 -0.00110 -0.00526 -0.01130 0.00074 127 3S -0.02351 0.00235 0.00615 -0.01200 0.00063 128 3PX -0.04975 0.00345 -0.00337 -0.01094 0.00100 129 3PY 0.01821 0.00167 0.00513 0.00281 0.00021 130 3PZ -0.03325 0.00066 0.00081 -0.00581 0.00096 131 4XX -0.00132 -0.00064 -0.00024 -0.00021 -0.00006 132 4YY -0.00051 0.00060 -0.00012 -0.00002 0.00007 133 4ZZ 0.00260 -0.00021 0.00006 0.00076 -0.00007 134 4XY -0.00093 0.00002 -0.00104 0.00008 0.00035 135 4XZ -0.00191 0.00029 0.00101 -0.00045 -0.00009 136 4YZ -0.00113 0.00053 -0.00020 -0.00033 0.00034 137 17 C 1S 0.01272 -0.00698 0.00303 -0.00322 -0.00136 138 2S -0.02731 0.01247 -0.00508 0.00393 0.00219 139 2PX -0.02702 0.00067 -0.01965 0.00521 0.00744 140 2PY -0.02354 0.00632 -0.00941 0.00968 0.00215 141 2PZ -0.01481 0.00750 -0.00327 -0.01192 0.00482 142 3S -0.03285 0.01725 -0.01615 0.01052 0.00463 143 3PX -0.01696 -0.00039 -0.01069 0.00266 0.00475 144 3PY -0.01115 0.00820 -0.00503 0.00539 0.00286 145 3PZ -0.01682 0.00773 -0.00600 -0.00719 0.00364 146 4XX 0.00053 -0.00120 -0.00009 -0.00164 0.00008 147 4YY 0.00010 -0.00021 -0.00016 -0.00010 -0.00005 148 4ZZ 0.00097 0.00054 0.00021 0.00151 -0.00012 149 4XY 0.00252 -0.00016 -0.00030 0.00096 0.00002 150 4XZ 0.00241 -0.00067 -0.00049 -0.00008 0.00026 151 4YZ 0.00406 -0.00018 0.00080 -0.00020 -0.00012 152 18 H 1S -0.00594 0.00052 -0.00054 -0.00587 0.00010 153 2S -0.00471 -0.00072 0.00162 -0.00809 0.00038 154 19 H 1S 0.00836 0.00246 0.00016 0.00378 0.00117 155 2S 0.02174 0.00374 0.00075 0.00922 0.00199 156 20 H 1S -0.02191 0.00374 -0.00556 0.01038 -0.00003 157 2S -0.01600 -0.00226 0.00098 0.00217 -0.00259 158 21 H 1S 0.01396 -0.00034 0.00267 0.00685 -0.00083 159 2S 0.03206 -0.00215 0.00669 0.01309 -0.00196 160 22 O 1S -0.00155 0.00042 -0.00367 -0.00071 0.00051 161 2S -0.00300 0.00191 0.00816 0.00098 -0.00101 162 2PX 0.01345 0.00445 0.01165 0.01573 -0.00387 163 2PY 0.03549 -0.01304 0.00112 0.00289 -0.00036 164 2PZ 0.03277 -0.00617 0.00409 0.03342 -0.00241 165 3S 0.01108 -0.01174 0.01352 -0.00006 -0.00312 166 3PX 0.01576 -0.00005 0.00814 0.01214 -0.00320 167 3PY 0.02545 -0.00761 0.00040 0.00169 -0.00004 168 3PZ 0.02361 -0.00192 0.00476 0.02472 -0.00227 169 4XX -0.00072 0.00083 -0.00053 0.00058 0.00032 170 4YY -0.00274 0.00091 -0.00032 -0.00001 0.00003 171 4ZZ -0.00033 0.00005 0.00009 -0.00031 -0.00004 172 4XY -0.00088 -0.00015 -0.00069 -0.00047 0.00017 173 4XZ 0.00093 -0.00011 -0.00013 -0.00010 0.00010 174 4YZ -0.00078 0.00027 0.00010 -0.00133 0.00000 175 23 O 1S -0.00489 0.00124 0.00170 -0.00039 -0.00013 176 2S 0.01225 -0.00373 -0.00436 0.00091 0.00034 177 2PX 0.03591 -0.00296 -0.00522 0.00688 -0.00105 178 2PY 0.01186 -0.00708 -0.00815 0.00425 0.00003 179 2PZ 0.03074 0.00084 0.00401 0.00184 -0.00118 180 3S 0.01358 -0.00142 -0.00753 0.00147 0.00070 181 3PX 0.02874 -0.00213 -0.00357 0.00617 -0.00108 182 3PY 0.00690 -0.00480 -0.00664 0.00280 0.00013 183 3PZ 0.03049 -0.00031 0.00307 0.00230 -0.00099 184 4XX -0.00159 -0.00004 0.00025 -0.00035 0.00000 185 4YY 0.00021 -0.00025 -0.00046 0.00005 0.00003 186 4ZZ 0.00074 0.00005 0.00043 0.00006 0.00003 187 4XY 0.00152 -0.00010 -0.00002 0.00013 -0.00007 188 4XZ -0.00053 0.00008 0.00030 0.00008 -0.00001 189 4YZ 0.00006 0.00024 0.00008 -0.00010 0.00005 71 72 73 74 75 71 4YY 0.00123 72 4ZZ -0.00029 0.00156 73 4XY -0.00020 -0.00031 0.00089 74 4XZ -0.00003 -0.00001 0.00040 0.00065 75 4YZ 0.00016 -0.00052 -0.00001 -0.00032 0.00095 76 6 C 1S 0.00066 -0.00153 0.00307 0.00456 -0.00296 77 2S -0.00218 0.00225 -0.00570 -0.00898 0.00534 78 2PX -0.00160 0.00636 -0.00321 -0.00380 0.00633 79 2PY 0.00988 -0.00273 -0.00243 0.00623 0.00254 80 2PZ 0.00164 0.00848 0.00650 0.00419 -0.00393 81 3S -0.00155 -0.00028 -0.00384 -0.00794 0.00518 82 3PX 0.00045 0.00567 -0.00178 -0.00103 0.00284 83 3PY 0.00350 -0.00006 -0.00226 0.00120 0.00179 84 3PZ 0.00122 0.00431 0.00329 0.00202 -0.00106 85 4XX -0.00030 -0.00057 0.00043 0.00031 0.00007 86 4YY 0.00084 -0.00041 -0.00024 0.00014 0.00018 87 4ZZ -0.00035 0.00080 0.00003 0.00018 -0.00051 88 4XY -0.00017 0.00011 0.00014 0.00017 -0.00025 89 4XZ 0.00032 0.00005 0.00001 0.00018 0.00001 90 4YZ 0.00012 -0.00032 -0.00019 -0.00010 0.00011 91 7 H 1S 0.00006 -0.00217 -0.00056 0.00043 0.00069 92 2S -0.00009 -0.00316 -0.00134 -0.00063 0.00166 93 8 H 1S -0.00007 0.00081 0.00086 -0.00019 -0.00072 94 2S -0.00031 0.00187 0.00188 -0.00024 -0.00174 95 9 H 1S -0.00012 -0.00079 -0.00162 -0.00031 0.00123 96 2S 0.00025 -0.00199 -0.00254 -0.00110 0.00178 97 10 H 1S 0.00270 0.00160 -0.00756 -0.00078 -0.00233 98 2S -0.00043 0.00324 -0.00705 -0.00067 -0.00265 99 11 H 1S -0.00578 -0.00705 0.00990 0.00627 0.00221 100 2S -0.00444 -0.00741 0.00888 0.00504 0.00252 101 12 H 1S 0.00654 -0.00226 -0.00353 0.00070 0.00328 102 2S 0.00714 -0.00258 -0.00143 0.00284 0.00149 103 13 H 1S -0.00511 0.01314 -0.00169 0.00470 -0.01047 104 2S -0.00337 0.01364 -0.00232 0.00363 -0.00946 105 14 H 1S 0.00190 -0.00097 0.00208 -0.00076 0.00760 106 2S -0.00145 -0.00102 0.00260 -0.00070 0.00746 107 15 C 1S 0.00000 0.00011 0.00001 -0.00012 0.00000 108 2S -0.00023 -0.00036 0.00000 0.00023 -0.00009 109 2PX -0.00021 -0.00065 0.00000 0.00023 -0.00020 110 2PY -0.00013 -0.00087 0.00032 0.00014 0.00001 111 2PZ 0.00010 0.00016 -0.00004 -0.00011 -0.00009 112 3S -0.00024 -0.00076 -0.00002 0.00033 -0.00014 113 3PX 0.00020 -0.00032 -0.00003 -0.00014 -0.00003 114 3PY -0.00032 -0.00110 0.00037 0.00001 0.00000 115 3PZ 0.00019 0.00051 0.00001 -0.00010 0.00010 116 4XX 0.00009 0.00017 0.00000 -0.00003 0.00004 117 4YY -0.00006 -0.00011 0.00001 0.00003 -0.00001 118 4ZZ 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 119 4XY 0.00004 0.00009 -0.00002 0.00003 0.00001 120 4XZ 0.00001 0.00008 0.00001 -0.00001 0.00004 121 4YZ 0.00003 0.00009 0.00000 0.00001 0.00003 122 16 C 1S 0.00001 -0.00016 -0.00002 -0.00023 0.00005 123 2S -0.00008 0.00035 -0.00012 0.00039 -0.00009 124 2PX -0.00133 -0.00044 0.00015 0.00156 -0.00041 125 2PY 0.00075 0.00031 0.00039 0.00014 0.00071 126 2PZ -0.00048 -0.00004 0.00053 0.00103 -0.00021 127 3S -0.00002 -0.00020 -0.00068 0.00133 -0.00091 128 3PX -0.00067 0.00017 0.00054 0.00122 -0.00033 129 3PY 0.00047 -0.00081 0.00060 -0.00003 0.00057 130 3PZ -0.00066 -0.00019 -0.00011 0.00086 -0.00004 131 4XX 0.00003 -0.00002 0.00007 -0.00001 -0.00002 132 4YY -0.00001 -0.00003 -0.00001 0.00003 0.00003 133 4ZZ 0.00001 0.00003 -0.00004 -0.00007 0.00001 134 4XY -0.00013 -0.00023 0.00004 0.00002 -0.00005 135 4XZ 0.00005 0.00006 0.00000 0.00002 0.00000 136 4YZ -0.00013 -0.00018 -0.00001 0.00002 -0.00007 137 17 C 1S 0.00003 0.00050 -0.00038 -0.00042 -0.00008 138 2S -0.00022 -0.00107 0.00071 0.00107 0.00035 139 2PX -0.00284 -0.00457 0.00066 0.00081 -0.00036 140 2PY -0.00071 -0.00135 0.00040 0.00036 -0.00022 141 2PZ -0.00169 -0.00251 0.00003 -0.00008 -0.00084 142 3S -0.00125 -0.00270 0.00136 0.00062 0.00098 143 3PX -0.00209 -0.00276 0.00007 0.00061 -0.00028 144 3PY -0.00033 -0.00257 0.00068 0.00055 0.00030 145 3PZ -0.00131 -0.00177 0.00051 0.00031 -0.00062 146 4XX -0.00006 -0.00011 -0.00012 -0.00013 -0.00010 147 4YY 0.00005 0.00000 0.00001 0.00004 0.00003 148 4ZZ 0.00008 0.00012 0.00004 0.00001 0.00002 149 4XY 0.00005 -0.00006 -0.00003 -0.00005 0.00003 150 4XZ -0.00009 -0.00026 -0.00001 -0.00010 -0.00002 151 4YZ 0.00007 0.00005 -0.00007 -0.00011 -0.00001 152 18 H 1S -0.00005 -0.00019 -0.00003 0.00000 -0.00018 153 2S -0.00008 -0.00058 -0.00004 -0.00012 -0.00031 154 19 H 1S -0.00054 -0.00040 -0.00033 -0.00018 -0.00017 155 2S -0.00065 -0.00129 0.00003 -0.00048 0.00043 156 20 H 1S 0.00008 0.00030 0.00049 0.00093 0.00025 157 2S 0.00051 0.00254 -0.00004 0.00077 -0.00041 158 21 H 1S 0.00030 0.00070 0.00000 -0.00015 0.00026 159 2S 0.00080 0.00139 -0.00004 -0.00051 0.00047 160 22 O 1S -0.00008 -0.00048 0.00014 0.00004 -0.00009 161 2S 0.00029 0.00113 -0.00024 0.00001 0.00023 162 2PX 0.00161 0.00363 -0.00018 -0.00019 0.00050 163 2PY -0.00047 -0.00057 0.00002 -0.00045 0.00027 164 2PZ 0.00108 0.00235 0.00008 -0.00013 0.00117 165 3S 0.00022 0.00269 -0.00112 -0.00009 0.00005 166 3PX 0.00123 0.00273 -0.00027 -0.00016 0.00031 167 3PY -0.00027 -0.00060 0.00008 -0.00037 0.00016 168 3PZ 0.00116 0.00196 0.00018 -0.00011 0.00101 169 4XX -0.00008 -0.00019 0.00006 0.00002 0.00002 170 4YY 0.00004 0.00003 0.00001 0.00002 0.00002 171 4ZZ 0.00002 -0.00001 0.00001 -0.00003 0.00001 172 4XY -0.00006 -0.00016 0.00001 0.00001 -0.00002 173 4XZ -0.00002 -0.00010 0.00001 -0.00002 -0.00002 174 4YZ 0.00001 -0.00003 -0.00002 0.00000 -0.00003 175 23 O 1S 0.00003 0.00011 -0.00017 0.00006 -0.00003 176 2S -0.00012 -0.00034 0.00034 -0.00013 -0.00002 177 2PX 0.00047 0.00047 0.00025 -0.00064 0.00013 178 2PY -0.00019 -0.00049 0.00005 -0.00020 -0.00009 179 2PZ 0.00025 0.00073 -0.00016 -0.00038 0.00034 180 3S -0.00016 -0.00058 0.00126 -0.00016 0.00041 181 3PX 0.00051 0.00048 0.00023 -0.00058 0.00025 182 3PY -0.00027 -0.00030 0.00013 -0.00013 -0.00005 183 3PZ 0.00025 0.00052 -0.00030 -0.00046 0.00017 184 4XX -0.00003 0.00005 -0.00004 0.00004 -0.00003 185 4YY -0.00003 -0.00003 -0.00002 0.00001 -0.00003 186 4ZZ 0.00000 -0.00004 -0.00003 -0.00002 -0.00004 187 4XY 0.00004 0.00004 0.00002 -0.00002 0.00001 188 4XZ 0.00001 0.00001 -0.00001 0.00001 0.00001 189 4YZ -0.00003 -0.00001 -0.00001 0.00001 -0.00001 76 77 78 79 80 76 6 C 1S 2.05494 77 2S -0.06108 0.32600 78 2PX 0.00137 0.00135 0.34896 79 2PY -0.00186 -0.00372 -0.01260 0.41139 80 2PZ -0.00409 0.00570 -0.03323 -0.01966 0.39185 81 3S -0.19678 0.28869 -0.04144 0.00159 0.00460 82 3PX 0.00513 -0.00814 0.20155 0.02642 0.03981 83 3PY 0.00719 0.00824 0.02146 0.13271 -0.01204 84 3PZ 0.00797 -0.01693 0.04362 0.00316 0.16556 85 4XX -0.01165 -0.01268 -0.00007 -0.00550 -0.00826 86 4YY -0.01845 0.00165 -0.00442 0.02175 -0.00237 87 4ZZ -0.01376 -0.00746 0.00382 -0.00996 0.00779 88 4XY 0.00144 -0.00305 -0.00713 -0.00233 0.00297 89 4XZ 0.00268 -0.00572 0.00067 0.00586 0.00628 90 4YZ 0.00106 -0.00231 0.00357 0.00096 -0.01163 91 7 H 1S 0.01303 -0.02811 0.00994 0.00382 -0.04387 92 2S 0.01856 -0.03297 0.02492 -0.00036 -0.09600 93 8 H 1S -0.00745 0.01733 0.00072 -0.01537 0.03355 94 2S -0.01207 0.02472 0.00395 -0.03066 0.06994 95 9 H 1S -0.00248 0.00754 -0.00732 -0.00905 -0.00837 96 2S -0.00361 0.01354 -0.02063 -0.02463 -0.02720 97 10 H 1S -0.00199 0.00840 0.02438 -0.00437 -0.00382 98 2S -0.00265 0.00791 0.03234 -0.01230 -0.00477 99 11 H 1S 0.00784 -0.02317 -0.02371 0.00466 0.01466 100 2S 0.01198 -0.02844 -0.06286 0.00793 0.01756 101 12 H 1S -0.05974 0.11313 -0.03570 0.26354 -0.01520 102 2S -0.01318 0.02654 -0.02585 0.24291 0.00122 103 13 H 1S 0.00836 -0.01923 -0.00782 0.00215 0.03479 104 2S 0.01324 -0.02578 0.00584 0.01064 0.08285 105 14 H 1S -0.00412 0.01081 0.00464 -0.01089 -0.01587 106 2S -0.00540 0.01200 0.00029 -0.02097 -0.02861 107 15 C 1S 0.00027 0.00024 0.00298 0.00030 0.00114 108 2S -0.00037 -0.00033 -0.00788 -0.00138 -0.00188 109 2PX -0.00136 0.00248 -0.01145 -0.00154 -0.00334 110 2PY -0.00231 0.00451 -0.02134 -0.00326 -0.00771 111 2PZ -0.00019 0.00112 0.00274 0.00073 0.00114 112 3S -0.00011 -0.00143 -0.01460 -0.00082 -0.00543 113 3PX -0.00091 0.00222 -0.00299 -0.00133 -0.00394 114 3PY -0.00177 0.00298 -0.02404 -0.00635 -0.01166 115 3PZ 0.00031 -0.00114 0.01039 0.00087 0.00566 116 4XX 0.00038 -0.00037 0.00278 0.00051 0.00110 117 4YY -0.00008 0.00011 -0.00156 -0.00022 -0.00039 118 4ZZ -0.00012 0.00031 -0.00053 -0.00017 -0.00010 119 4XY 0.00018 -0.00052 0.00176 0.00062 0.00084 120 4XZ 0.00032 -0.00043 0.00163 0.00015 0.00077 121 4YZ 0.00046 -0.00087 0.00279 0.00053 0.00119 122 16 C 1S -0.00087 0.00340 -0.00345 -0.00462 -0.00223 123 2S 0.00284 -0.00361 0.00871 0.00685 0.00600 124 2PX 0.00614 -0.01796 0.00239 0.00664 0.00500 125 2PY 0.00131 -0.00281 0.01762 0.01473 0.00876 126 2PZ 0.00598 -0.01530 0.01206 0.00694 0.00835 127 3S -0.00273 -0.01790 0.00114 0.04084 -0.00820 128 3PX 0.00469 -0.01285 0.00854 0.00807 0.02081 129 3PY -0.00257 -0.00144 -0.01041 0.01209 -0.01394 130 3PZ 0.00230 -0.01589 0.00856 0.00736 -0.00722 131 4XX -0.00010 0.00008 0.00067 -0.00035 0.00020 132 4YY 0.00014 -0.00011 -0.00040 0.00009 -0.00049 133 4ZZ -0.00016 0.00093 0.00007 -0.00083 -0.00005 134 4XY -0.00029 0.00009 -0.00546 -0.00217 -0.00308 135 4XZ 0.00012 -0.00031 0.00234 0.00092 0.00171 136 4YZ -0.00042 0.00030 -0.00522 -0.00158 -0.00311 137 17 C 1S -0.00178 0.00203 0.01015 0.00432 0.00361 138 2S 0.00088 -0.01176 -0.01513 -0.00319 -0.00713 139 2PX -0.00337 0.00217 -0.09618 -0.03275 -0.05346 140 2PY 0.00036 -0.00341 -0.02838 -0.01781 -0.01152 141 2PZ -0.00708 0.00896 -0.08499 -0.02217 -0.05581 142 3S 0.01627 -0.00058 -0.03824 -0.03810 0.00095 143 3PX 0.00364 -0.00783 -0.05824 -0.02308 -0.04997 144 3PY -0.00003 -0.00570 -0.03774 0.00624 -0.02708 145 3PZ 0.00155 0.00702 -0.05985 -0.01613 -0.01994 146 4XX -0.00145 0.00260 -0.00449 -0.00217 -0.00488 147 4YY -0.00025 -0.00060 0.00146 0.00225 0.00099 148 4ZZ -0.00002 -0.00077 0.00198 0.00006 0.00252 149 4XY -0.00061 0.00158 -0.00189 0.00082 -0.00154 150 4XZ -0.00108 0.00262 -0.00601 -0.00200 -0.00294 151 4YZ -0.00072 0.00176 -0.00142 0.00062 -0.00120 152 18 H 1S -0.00090 0.00132 -0.00531 -0.00104 -0.00239 153 2S -0.00194 0.00386 -0.01247 -0.00334 -0.00851 154 19 H 1S -0.00232 0.00538 -0.01953 -0.00855 -0.01188 155 2S -0.00405 0.00722 -0.03565 -0.01618 -0.03080 156 20 H 1S 0.00590 -0.01362 0.02038 0.00124 0.02040 157 2S 0.00655 -0.01226 0.04792 0.01064 0.04127 158 21 H 1S 0.00153 -0.00249 0.01279 0.00197 0.00486 159 2S 0.00193 -0.00161 0.02778 0.00339 0.00985 160 22 O 1S -0.00086 0.00338 -0.01008 -0.00120 -0.00238 161 2S 0.00268 -0.00669 0.02196 0.00203 0.00742 162 2PX 0.00889 -0.01757 0.06628 0.01291 0.02473 163 2PY 0.00038 0.00094 -0.00086 -0.00425 -0.00146 164 2PZ 0.00866 -0.01317 0.06208 0.01558 0.02921 165 3S 0.00062 -0.01747 0.05593 0.00874 0.00524 166 3PX 0.00485 -0.01410 0.05226 0.01129 0.01698 167 3PY -0.00011 0.00345 -0.00651 -0.00475 -0.00072 168 3PZ 0.00749 -0.00983 0.05297 0.01508 0.02888 169 4XX -0.00003 0.00044 -0.00442 -0.00134 -0.00169 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 -0.00146 0.00291 0.00133 0.00101 176 2S -0.00038 0.00284 -0.00860 -0.00304 -0.00527 177 2PX -0.00122 0.00717 -0.00222 -0.00519 -0.00201 178 2PY -0.00050 0.00170 -0.00768 -0.00657 -0.00397 179 2PZ -0.00102 0.00620 0.00801 0.00390 0.00418 180 3S 0.00101 0.00705 -0.01490 -0.00945 0.00559 181 3PX -0.00035 0.00720 0.00158 -0.00442 0.00312 182 3PY -0.00003 0.00141 -0.00584 -0.00675 -0.00124 183 3PZ -0.00184 0.00706 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 81 82 83 84 85 81 3S 0.29356 82 3PX -0.03135 0.13457 83 3PY -0.00442 0.02086 0.05436 84 3PZ -0.02129 0.05105 0.00139 0.08689 85 4XX -0.01007 -0.00215 -0.00209 -0.00293 0.00127 86 4YY 0.00408 -0.00070 0.00642 -0.00124 -0.00040 87 4ZZ -0.00795 0.00300 -0.00273 0.00383 0.00022 88 4XY -0.00191 -0.00336 -0.00167 -0.00001 0.00012 89 4XZ -0.00466 0.00247 0.00207 0.00273 -0.00009 90 4YZ -0.00247 0.00016 0.00083 -0.00367 0.00033 91 7 H 1S -0.05137 -0.00536 0.00706 -0.01816 0.00274 92 2S -0.05570 -0.00626 0.00967 -0.03605 0.00426 93 8 H 1S 0.03976 0.00069 -0.00619 0.02891 -0.00008 94 2S 0.04600 0.00681 -0.01435 0.04555 -0.00094 95 9 H 1S 0.00684 -0.00885 0.00887 -0.00707 0.00003 96 2S 0.01579 -0.02051 0.00299 -0.01989 0.00000 97 10 H 1S -0.00713 0.02216 0.00996 -0.01260 -0.00032 98 2S -0.00383 0.02883 0.00250 -0.01211 -0.00043 99 11 H 1S -0.01004 -0.02696 -0.01210 0.00690 0.00852 100 2S -0.00441 -0.04470 -0.01397 -0.00204 0.00744 101 12 H 1S 0.11157 -0.00249 0.08502 -0.01080 -0.00811 102 2S 0.03260 0.00815 0.07297 0.00334 -0.00547 103 13 H 1S -0.03973 0.00861 -0.00045 0.01725 -0.00315 104 2S -0.04434 0.02826 0.00503 0.03714 -0.00458 105 14 H 1S 0.01432 -0.00149 0.00440 -0.00933 0.00148 106 2S 0.01286 -0.01141 0.00185 -0.01853 0.00239 107 15 C 1S -0.00368 0.00194 0.00126 0.00180 0.00012 108 2S 0.00582 -0.00377 -0.00123 -0.00621 -0.00003 109 2PX 0.01153 -0.00372 -0.00221 -0.01195 -0.00057 110 2PY 0.01393 -0.01393 0.00028 -0.01123 -0.00046 111 2PZ 0.00543 0.00371 -0.00570 0.00117 -0.00027 112 3S 0.00443 -0.00691 -0.00086 -0.00892 0.00036 113 3PX 0.00018 -0.00163 0.00249 -0.00283 -0.00001 114 3PY 0.00333 -0.01833 -0.00134 -0.01094 0.00026 115 3PZ -0.00744 0.00652 0.00363 0.00588 0.00012 116 4XX -0.00272 0.00165 0.00215 0.00123 0.00011 117 4YY 0.00080 -0.00111 -0.00083 -0.00030 -0.00009 118 4ZZ 0.00178 -0.00018 -0.00126 -0.00035 -0.00006 119 4XY 0.00033 0.00147 0.00048 0.00065 -0.00003 120 4XZ -0.00332 0.00067 0.00188 0.00154 0.00013 121 4YZ -0.00359 0.00202 0.00136 0.00160 0.00013 122 16 C 1S -0.00191 -0.00291 0.00120 -0.00260 0.00024 123 2S -0.00263 0.00729 0.00026 0.00499 -0.00030 124 2PX 0.00497 0.01486 -0.01266 -0.00067 0.00127 125 2PY -0.00300 0.01430 -0.00282 0.01855 -0.00119 126 2PZ -0.00920 0.02575 -0.00904 -0.00178 0.00139 127 3S -0.00973 0.00299 0.00289 -0.00039 0.00013 128 3PX 0.00119 0.01713 -0.00775 0.00678 0.00033 129 3PY -0.00634 -0.01235 0.00361 -0.00139 0.00014 130 3PZ -0.00801 0.01411 -0.00454 -0.00698 0.00142 131 4XX 0.00043 0.00098 -0.00086 -0.00015 -0.00003 132 4YY 0.00088 -0.00024 -0.00030 -0.00009 0.00002 133 4ZZ -0.00051 -0.00054 0.00100 -0.00011 0.00000 134 4XY -0.00001 -0.00373 -0.00080 -0.00275 0.00022 135 4XZ 0.00077 0.00234 -0.00078 0.00178 -0.00009 136 4YZ 0.00202 -0.00404 -0.00121 -0.00259 0.00017 137 17 C 1S 0.00643 -0.00004 0.00140 0.00539 -0.00117 138 2S -0.00116 -0.00216 -0.00541 -0.00890 0.00203 139 2PX -0.00327 -0.06339 -0.00959 -0.04568 0.00413 140 2PY -0.00311 -0.01664 0.00035 -0.02345 0.00259 141 2PZ 0.03657 -0.06050 -0.02169 -0.04286 0.00356 142 3S 0.01385 -0.01593 -0.01742 -0.01386 0.00247 143 3PX -0.00397 -0.04195 -0.00784 -0.03718 0.00353 144 3PY -0.00071 -0.02788 -0.00033 -0.02219 0.00196 145 3PZ 0.01978 -0.03870 -0.01252 -0.02313 0.00187 146 4XX 0.00639 -0.00377 -0.00275 -0.00391 -0.00016 147 4YY -0.00161 0.00109 0.00074 0.00119 -0.00007 148 4ZZ -0.00389 0.00145 0.00224 0.00186 0.00014 149 4XY -0.00038 -0.00156 0.00189 -0.00098 -0.00005 150 4XZ 0.00235 -0.00458 -0.00115 -0.00211 -0.00007 151 4YZ 0.00168 -0.00232 0.00026 0.00021 -0.00008 152 18 H 1S 0.01209 -0.00158 -0.00876 -0.00402 -0.00031 153 2S 0.02084 -0.00650 -0.01474 -0.00777 -0.00056 154 19 H 1S 0.00796 -0.02138 0.00249 -0.01045 0.00033 155 2S 0.00730 -0.03645 0.00298 -0.02163 0.00129 156 20 H 1S -0.02749 0.02254 0.01069 0.00693 0.00073 157 2S -0.03277 0.04294 0.01626 0.02357 -0.00068 158 21 H 1S -0.01620 0.00529 0.01053 0.00920 0.00061 159 2S -0.02885 0.01286 0.01948 0.01837 0.00067 160 22 O 1S 0.00144 -0.00263 0.00207 -0.00641 0.00006 161 2S 0.00390 0.00682 -0.00694 0.01295 -0.00007 162 2PX -0.04870 0.04551 0.02807 0.03116 0.00328 163 2PY -0.02110 -0.01180 -0.00720 0.01288 0.00016 164 2PZ -0.09213 0.03823 0.05303 0.04299 0.00251 165 3S -0.02044 0.02386 -0.00110 0.02509 -0.00018 166 3PX -0.04107 0.03456 0.02404 0.02365 0.00192 167 3PY -0.00960 -0.01158 -0.00614 0.00743 -0.00012 168 3PZ -0.06530 0.03392 0.03855 0.03639 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 -0.00097 -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 -0.00614 0.00614 -0.00469 0.00034 177 2PX -0.01283 -0.00674 0.01518 -0.00522 0.00028 178 2PY -0.00841 -0.00804 -0.00076 -0.00886 0.00028 179 2PZ -0.00223 -0.00040 0.01152 0.00888 -0.00064 180 3S -0.00785 -0.01130 0.00441 0.00201 -0.00003 181 3PX -0.00782 -0.00337 0.01145 0.00046 -0.00008 182 3PY -0.00527 -0.00638 -0.00116 -0.00584 0.00023 183 3PZ -0.00103 -0.00407 0.00956 0.00421 -0.00059 184 4XX -0.00078 0.00132 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 86 87 88 89 90 86 4YY 0.00185 87 4ZZ -0.00083 0.00134 88 4XY -0.00016 0.00014 0.00038 89 4XZ 0.00034 0.00007 -0.00002 0.00090 90 4YZ -0.00008 -0.00006 -0.00024 -0.00012 0.00071 91 7 H 1S -0.00556 0.00659 -0.00010 -0.00402 0.00406 92 2S -0.00527 0.00408 -0.00095 -0.00382 0.00629 93 8 H 1S -0.00253 0.00052 -0.00010 0.00007 0.00104 94 2S -0.00367 0.00154 -0.00001 0.00002 0.00036 95 9 H 1S 0.00087 -0.00035 -0.00061 0.00011 -0.00036 96 2S 0.00156 -0.00131 -0.00078 -0.00002 -0.00046 97 10 H 1S -0.00102 0.00149 0.00087 0.00039 -0.00054 98 2S -0.00202 0.00252 0.00114 0.00119 -0.00035 99 11 H 1S -0.00238 -0.00292 0.00078 -0.00297 -0.00156 100 2S -0.00166 -0.00322 0.00206 -0.00037 -0.00201 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 H 1S -0.00269 0.00875 0.00196 -0.00197 -0.00112 104 2S -0.00207 0.00871 0.00230 0.00141 -0.00287 105 14 H 1S -0.00152 -0.00049 0.00075 -0.00039 -0.00062 106 2S -0.00248 -0.00056 0.00054 -0.00038 -0.00067 107 15 C 1S 0.00016 0.00000 -0.00009 -0.00028 -0.00002 108 2S -0.00029 0.00021 0.00009 0.00103 0.00011 109 2PX 0.00007 0.00019 0.00001 0.00039 0.00014 110 2PY 0.00011 -0.00036 0.00032 -0.00031 0.00006 111 2PZ 0.00020 0.00013 -0.00026 -0.00035 -0.00013 112 3S -0.00018 0.00015 0.00023 0.00132 0.00028 113 3PX 0.00014 -0.00032 0.00005 -0.00112 0.00004 114 3PY -0.00009 -0.00034 0.00020 -0.00033 0.00009 115 3PZ 0.00009 0.00010 -0.00030 -0.00019 -0.00027 116 4XX 0.00000 -0.00001 -0.00007 -0.00008 -0.00004 117 4YY 0.00002 0.00000 0.00007 0.00004 0.00001 118 4ZZ 0.00000 -0.00003 -0.00001 -0.00008 -0.00002 119 4XY -0.00001 0.00002 0.00002 0.00005 0.00001 120 4XZ -0.00001 0.00001 0.00000 0.00002 -0.00003 121 4YZ -0.00004 0.00006 0.00000 0.00017 0.00001 122 16 C 1S -0.00007 0.00001 -0.00027 -0.00049 -0.00025 123 2S 0.00036 0.00038 0.00025 0.00107 0.00040 124 2PX -0.00064 0.00194 0.00123 0.00619 0.00130 125 2PY 0.00103 -0.00083 0.00074 -0.00141 0.00016 126 2PZ -0.00063 0.00185 0.00073 0.00555 0.00105 127 3S 0.00170 0.00004 0.00048 0.00208 0.00116 128 3PX -0.00053 0.00198 0.00048 0.00506 0.00053 129 3PY 0.00098 -0.00133 0.00017 -0.00188 0.00013 130 3PZ -0.00051 0.00116 0.00049 0.00352 0.00100 131 4XX -0.00004 0.00004 -0.00002 0.00011 0.00003 132 4YY -0.00001 -0.00003 0.00003 0.00004 0.00003 133 4ZZ 0.00001 -0.00004 -0.00007 -0.00023 -0.00008 134 4XY -0.00012 0.00003 0.00009 0.00026 0.00010 135 4XZ 0.00006 -0.00003 0.00008 -0.00006 -0.00001 136 4YZ -0.00007 -0.00005 0.00009 0.00011 0.00008 137 17 C 1S 0.00008 -0.00041 -0.00011 -0.00101 -0.00033 138 2S -0.00132 0.00005 0.00072 0.00281 0.00076 139 2PX -0.00200 0.00061 0.00214 0.00601 0.00200 140 2PY -0.00199 0.00069 -0.00057 0.00293 -0.00008 141 2PZ -0.00090 -0.00119 0.00182 0.00182 0.00168 142 3S -0.00286 0.00019 0.00121 0.00361 0.00034 143 3PX -0.00204 0.00070 0.00115 0.00414 0.00204 144 3PY 0.00003 -0.00085 0.00007 0.00154 0.00065 145 3PZ -0.00072 -0.00039 0.00128 0.00210 0.00043 146 4XX 0.00001 -0.00010 -0.00002 -0.00029 0.00009 147 4YY 0.00015 0.00002 -0.00001 0.00009 0.00000 148 4ZZ -0.00003 0.00004 -0.00003 -0.00001 -0.00010 149 4XY 0.00011 -0.00014 -0.00001 -0.00024 -0.00002 150 4XZ 0.00007 -0.00016 0.00011 -0.00027 0.00001 151 4YZ 0.00014 -0.00021 -0.00003 -0.00044 -0.00005 152 18 H 1S -0.00002 0.00003 -0.00004 0.00001 0.00002 153 2S -0.00005 -0.00026 0.00022 -0.00094 0.00021 154 19 H 1S -0.00020 -0.00034 -0.00021 -0.00086 -0.00012 155 2S -0.00042 -0.00109 -0.00013 -0.00196 -0.00006 156 20 H 1S -0.00119 0.00145 -0.00043 0.00289 -0.00033 157 2S -0.00045 0.00205 -0.00066 0.00206 -0.00100 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 0.00046 0.00033 166 3PX -0.00033 0.00043 -0.00084 0.00008 -0.00012 167 3PY 0.00010 -0.00035 0.00010 -0.00087 -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 -0.00291 -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 91 92 93 94 95 91 7 H 1S 0.21724 92 2S 0.17508 0.16428 93 8 H 1S -0.02200 -0.02493 0.21724 94 2S -0.02493 -0.03127 0.17508 0.16428 95 9 H 1S -0.00954 -0.01804 -0.02322 -0.02695 0.21689 96 2S -0.02017 -0.02680 -0.02780 -0.03281 0.17480 97 10 H 1S -0.00040 0.00019 0.00019 -0.00468 -0.00866 98 2S 0.00029 -0.00059 0.00012 -0.00455 -0.00561 99 11 H 1S 0.00019 -0.00467 -0.00040 0.00018 -0.00553 100 2S 0.00013 -0.00454 0.00028 -0.00060 -0.01238 101 12 H 1S -0.02322 -0.02695 -0.00954 -0.01804 0.00167 102 2S -0.02780 -0.03281 -0.02017 -0.02680 -0.00097 103 13 H 1S -0.00920 -0.02129 0.00337 0.00973 -0.00710 104 2S -0.02202 -0.03594 0.00687 0.01666 -0.01349 105 14 H 1S 0.00337 0.00973 -0.00920 -0.02129 -0.01313 106 2S 0.00687 0.01666 -0.02202 -0.03595 -0.01111 107 15 C 1S -0.00011 0.00008 -0.00011 0.00008 0.00010 108 2S -0.00046 -0.00106 -0.00046 -0.00106 -0.00067 109 2PX 0.00046 -0.00132 0.00046 -0.00132 0.00114 110 2PY 0.00125 0.00019 -0.00125 -0.00019 -0.00163 111 2PZ -0.00164 0.00139 -0.00164 0.00139 0.00106 112 3S 0.00059 -0.00065 0.00059 -0.00064 -0.00023 113 3PX 0.00268 0.00264 0.00267 0.00264 0.00044 114 3PY 0.00270 0.00379 -0.00270 -0.00379 0.00108 115 3PZ -0.00340 -0.00048 -0.00340 -0.00048 -0.00048 116 4XX -0.00036 -0.00001 -0.00036 -0.00001 -0.00008 117 4YY 0.00005 -0.00008 0.00005 -0.00008 0.00007 118 4ZZ 0.00009 -0.00007 0.00009 -0.00007 0.00010 119 4XY -0.00016 -0.00016 0.00016 0.00016 -0.00008 120 4XZ -0.00029 0.00016 -0.00029 0.00016 -0.00028 121 4YZ -0.00048 0.00036 0.00048 -0.00036 0.00034 122 16 C 1S 0.00002 -0.00006 -0.00021 -0.00032 0.00351 123 2S -0.00081 -0.00124 0.00178 0.00115 -0.00613 124 2PX 0.00140 -0.00782 0.00448 0.01194 -0.01582 125 2PY -0.00105 -0.00046 -0.00132 -0.00115 0.01298 126 2PZ -0.00024 -0.00694 0.00415 0.00745 -0.00548 127 3S 0.00819 0.01022 -0.00487 -0.00908 -0.02333 128 3PX -0.00087 -0.00998 0.01026 0.01681 -0.01586 129 3PY 0.00425 0.00992 -0.00725 -0.01081 -0.00394 130 3PZ 0.00481 0.00221 -0.00468 -0.00448 -0.00445 131 4XX 0.00001 -0.00018 0.00094 0.00039 0.00013 132 4YY 0.00001 -0.00014 -0.00008 -0.00004 0.00115 133 4ZZ -0.00010 0.00003 -0.00042 0.00006 -0.00051 134 4XY 0.00040 0.00092 -0.00001 -0.00063 -0.00129 135 4XZ -0.00019 -0.00060 0.00034 0.00061 0.00029 136 4YZ 0.00037 0.00057 0.00014 -0.00044 -0.00132 137 17 C 1S -0.00021 -0.00032 0.00002 -0.00007 -0.00158 138 2S 0.00178 0.00115 -0.00081 -0.00124 0.00237 139 2PX 0.00449 0.01194 0.00140 -0.00782 -0.00430 140 2PY 0.00132 0.00115 0.00105 0.00046 -0.00874 141 2PZ 0.00415 0.00745 -0.00024 -0.00694 -0.00434 142 3S -0.00487 -0.00909 0.00819 0.01022 0.01882 143 3PX 0.01027 0.01681 -0.00087 -0.00998 -0.00227 144 3PY 0.00725 0.01081 -0.00425 -0.00992 -0.00882 145 3PZ -0.00468 -0.00448 0.00481 0.00221 -0.00334 146 4XX 0.00094 0.00039 0.00001 -0.00018 -0.00027 147 4YY -0.00008 -0.00004 0.00001 -0.00014 0.00011 148 4ZZ -0.00042 0.00006 -0.00010 0.00003 -0.00015 149 4XY 0.00001 0.00063 -0.00040 -0.00092 0.00109 150 4XZ 0.00034 0.00061 -0.00019 -0.00060 0.00042 151 4YZ -0.00014 0.00044 -0.00037 -0.00057 0.00054 152 18 H 1S 0.00013 0.00040 0.00014 0.00040 0.00047 153 2S 0.00523 0.00336 0.00523 0.00336 0.00051 154 19 H 1S 0.00125 0.00342 -0.00203 -0.00328 -0.00755 155 2S 0.00406 0.00957 -0.00887 -0.01223 -0.00284 156 20 H 1S -0.00203 -0.00328 0.00125 0.00342 -0.00200 157 2S -0.00887 -0.01223 0.00406 0.00957 -0.00474 158 21 H 1S -0.00125 0.00030 -0.00125 0.00030 -0.00109 159 2S -0.00258 0.00182 -0.00258 0.00181 -0.00069 160 22 O 1S 0.00130 -0.00057 -0.00024 -0.00051 0.00034 161 2S -0.00406 -0.00093 0.00104 0.00232 -0.00088 162 2PX -0.00787 0.00138 -0.00036 0.00181 -0.00065 163 2PY -0.00129 0.00570 0.00029 -0.00247 0.00349 164 2PZ -0.01335 0.00827 -0.00078 -0.00436 0.00569 165 3S 0.00047 0.00859 -0.00178 -0.00258 -0.00296 166 3PX -0.00364 0.00378 -0.00173 -0.00070 -0.00011 167 3PY -0.00134 0.00262 0.00055 -0.00096 0.00390 168 3PZ -0.01085 0.00333 -0.00012 -0.00156 0.00487 169 4XX -0.00012 0.00019 0.00000 -0.00020 -0.00010 170 4YY -0.00052 -0.00103 0.00012 0.00029 0.00003 171 4ZZ 0.00005 -0.00066 0.00016 0.00056 0.00005 172 4XY 0.00015 -0.00023 0.00010 0.00003 -0.00015 173 4XZ 0.00039 0.00027 -0.00005 -0.00015 -0.00001 174 4YZ 0.00060 -0.00033 -0.00007 0.00010 0.00004 175 23 O 1S -0.00024 -0.00051 0.00130 -0.00056 0.00125 176 2S 0.00104 0.00232 -0.00406 -0.00093 -0.00261 177 2PX -0.00036 0.00181 -0.00787 0.00138 -0.00526 178 2PY -0.00029 0.00247 0.00129 -0.00569 0.00239 179 2PZ -0.00078 -0.00436 -0.01335 0.00826 -0.00184 180 3S -0.00178 -0.00258 0.00047 0.00858 -0.00516 181 3PX -0.00173 -0.00069 -0.00364 0.00378 -0.00310 182 3PY -0.00055 0.00096 0.00134 -0.00262 0.00103 183 3PZ -0.00012 -0.00156 -0.01084 0.00333 0.00062 184 4XX 0.00000 -0.00020 -0.00012 0.00019 -0.00048 185 4YY 0.00012 0.00029 -0.00052 -0.00103 0.00063 186 4ZZ 0.00016 0.00056 0.00005 -0.00066 0.00014 187 4XY -0.00010 -0.00003 -0.00015 0.00023 -0.00034 188 4XZ -0.00005 -0.00015 0.00039 0.00027 0.00032 189 4YZ 0.00007 -0.00010 -0.00060 0.00033 -0.00055 96 97 98 99 100 96 2S 0.16312 97 10 H 1S -0.00364 0.21519 98 2S -0.00187 0.17214 0.15965 99 11 H 1S -0.01300 -0.03097 -0.03287 0.21519 100 2S -0.01780 -0.03287 -0.03048 0.17214 0.15964 101 12 H 1S -0.00097 -0.00554 -0.01239 -0.00865 -0.00560 102 2S -0.00327 -0.01301 -0.01782 -0.00363 -0.00186 103 13 H 1S -0.01833 0.01641 0.02853 -0.02461 -0.05110 104 2S -0.02634 0.03287 0.04381 -0.05553 -0.06291 105 14 H 1S -0.00817 -0.02461 -0.05111 0.01643 0.02856 106 2S -0.00322 -0.05553 -0.06291 0.03290 0.04385 107 15 C 1S 0.00086 -0.00085 -0.00217 -0.00085 -0.00217 108 2S -0.00313 0.00272 0.00712 0.00272 0.00712 109 2PX -0.00343 0.00323 0.00980 0.00322 0.00980 110 2PY 0.00631 -0.00622 -0.00907 0.00622 0.00907 111 2PZ 0.00331 -0.00156 -0.00118 -0.00156 -0.00119 112 3S -0.00303 0.00387 0.00946 0.00387 0.00946 113 3PX -0.00209 -0.00003 -0.00267 -0.00003 -0.00267 114 3PY 0.00436 -0.00695 -0.01008 0.00696 0.01009 115 3PZ 0.00068 -0.00187 -0.00586 -0.00187 -0.00586 116 4XX -0.00033 -0.00081 -0.00244 -0.00081 -0.00244 117 4YY 0.00029 0.00063 0.00159 0.00063 0.00159 118 4ZZ 0.00030 -0.00004 0.00007 -0.00004 0.00007 119 4XY 0.00018 0.00036 0.00069 -0.00036 -0.00069 120 4XZ -0.00021 -0.00022 -0.00119 -0.00022 -0.00119 121 4YZ -0.00030 0.00038 0.00057 -0.00038 -0.00057 122 16 C 1S 0.00299 -0.00569 -0.00774 -0.00017 -0.00101 123 2S -0.00426 0.01142 0.01691 -0.00011 0.00165 124 2PX -0.02177 0.02670 0.06151 0.00824 0.02949 125 2PY 0.01746 -0.00982 -0.01884 -0.00090 -0.00628 126 2PZ -0.01239 0.01420 0.03321 0.00462 0.02402 127 3S -0.02506 0.02483 0.03965 0.00309 0.00910 128 3PX -0.01979 0.01504 0.03712 0.00533 0.02228 129 3PY -0.00221 -0.01742 -0.02693 0.00560 0.00153 130 3PZ -0.00895 0.01523 0.03099 0.00481 0.01616 131 4XX -0.00085 -0.00108 -0.00018 -0.00021 0.00068 132 4YY 0.00170 0.00009 0.00024 0.00033 0.00028 133 4ZZ -0.00047 -0.00012 -0.00138 -0.00032 -0.00144 134 4XY -0.00010 0.00011 0.00081 0.00129 0.00305 135 4XZ -0.00036 0.00077 0.00156 -0.00034 -0.00062 136 4YZ -0.00092 0.00087 0.00221 0.00108 0.00220 137 17 C 1S -0.00290 -0.00017 -0.00101 -0.00569 -0.00774 138 2S 0.00461 -0.00010 0.00166 0.01142 0.01691 139 2PX 0.00196 0.00825 0.02950 0.02669 0.06151 140 2PY -0.01591 0.00090 0.00627 0.00982 0.01884 141 2PZ 0.00488 0.00462 0.02402 0.01420 0.03321 142 3S 0.02528 0.00310 0.00912 0.02483 0.03965 143 3PX 0.00329 0.00534 0.02229 0.01504 0.03713 144 3PY -0.00984 -0.00559 -0.00152 0.01742 0.02693 145 3PZ 0.00171 0.00481 0.01616 0.01523 0.03098 146 4XX 0.00021 -0.00021 0.00068 -0.00108 -0.00018 147 4YY 0.00003 0.00033 0.00028 0.00009 0.00024 148 4ZZ -0.00073 -0.00032 -0.00144 -0.00012 -0.00138 149 4XY 0.00139 -0.00128 -0.00305 -0.00011 -0.00081 150 4XZ 0.00109 -0.00034 -0.00062 0.00077 0.00156 151 4YZ 0.00106 -0.00108 -0.00220 -0.00087 -0.00221 152 18 H 1S 0.00154 0.00041 0.00365 0.00041 0.00365 153 2S 0.00166 0.00112 0.00549 0.00113 0.00549 154 19 H 1S -0.00513 0.00330 0.00436 0.00274 0.00043 155 2S 0.00157 -0.00995 -0.01571 0.00831 0.00475 156 20 H 1S -0.00900 0.00274 0.00043 0.00330 0.00435 157 2S -0.01453 0.00830 0.00474 -0.00996 -0.01571 158 21 H 1S -0.00100 -0.00321 -0.01108 -0.00321 -0.01108 159 2S -0.00061 -0.00781 -0.02543 -0.00781 -0.02543 160 22 O 1S 0.00124 -0.00084 -0.00168 0.00282 0.00487 161 2S -0.00302 0.00221 0.00459 -0.00546 -0.01002 162 2PX -0.00815 -0.00346 -0.01451 -0.01672 -0.04161 163 2PY 0.00103 -0.00090 -0.00447 0.00082 0.00279 164 2PZ -0.00003 -0.00468 -0.02097 -0.00972 -0.02837 165 3S -0.00582 0.00626 0.01140 -0.02004 -0.02791 166 3PX -0.00565 -0.00397 -0.01389 -0.01460 -0.03392 167 3PY 0.00233 -0.00110 -0.00490 0.00186 0.00266 168 3PZ -0.00050 -0.00449 -0.01876 -0.00719 -0.02417 169 4XX 0.00025 -0.00013 0.00012 0.00151 0.00237 170 4YY -0.00002 0.00009 0.00034 0.00015 0.00023 171 4ZZ -0.00007 0.00004 -0.00022 0.00007 -0.00001 172 4XY -0.00003 0.00016 0.00071 0.00072 0.00189 173 4XZ 0.00015 -0.00004 -0.00016 0.00045 0.00068 174 4YZ 0.00035 -0.00015 0.00001 -0.00006 0.00009 175 23 O 1S -0.00309 0.00282 0.00487 -0.00084 -0.00168 176 2S 0.00678 -0.00546 -0.01002 0.00221 0.00460 177 2PX -0.00002 -0.01672 -0.04162 -0.00346 -0.01450 178 2PY -0.01304 -0.00082 -0.00280 0.00090 0.00448 179 2PZ 0.00161 -0.00972 -0.02837 -0.00468 -0.02097 180 3S 0.01142 -0.02005 -0.02791 0.00626 0.01140 181 3PX 0.00016 -0.01460 -0.03392 -0.00396 -0.01388 182 3PY -0.00824 -0.00186 -0.00266 0.00110 0.00491 183 3PZ 0.00427 -0.00719 -0.02417 -0.00449 -0.01876 184 4XX -0.00078 0.00151 0.00237 -0.00013 0.00012 185 4YY -0.00041 0.00015 0.00023 0.00009 0.00034 186 4ZZ 0.00015 0.00007 -0.00001 0.00004 -0.00022 187 4XY -0.00006 -0.00072 -0.00189 -0.00016 -0.00071 188 4XZ -0.00008 0.00045 0.00068 -0.00004 -0.00016 189 4YZ -0.00024 0.00006 -0.00009 0.00015 -0.00001 101 102 103 104 105 101 12 H 1S 0.21689 102 2S 0.17480 0.16312 103 13 H 1S -0.01313 -0.00818 0.21677 104 2S -0.01112 -0.00324 0.17930 0.17240 105 14 H 1S -0.00709 -0.01833 -0.02802 -0.03300 0.21677 106 2S -0.01348 -0.02633 -0.03301 -0.03951 0.17930 107 15 C 1S 0.00010 0.00086 0.00065 0.00001 0.00065 108 2S -0.00066 -0.00313 -0.00191 0.00067 -0.00191 109 2PX 0.00114 -0.00343 -0.00270 -0.00041 -0.00270 110 2PY 0.00164 -0.00631 -0.00507 -0.00585 0.00507 111 2PZ 0.00106 0.00331 0.00138 -0.00251 0.00138 112 3S -0.00023 -0.00303 -0.00317 -0.00050 -0.00318 113 3PX 0.00044 -0.00209 -0.00186 -0.00212 -0.00186 114 3PY -0.00108 -0.00436 -0.00537 -0.00796 0.00537 115 3PZ -0.00048 0.00068 0.00103 0.00150 0.00103 116 4XX -0.00008 -0.00033 0.00052 0.00096 0.00052 117 4YY 0.00007 0.00029 -0.00043 -0.00048 -0.00043 118 4ZZ 0.00010 0.00030 0.00012 -0.00048 0.00012 119 4XY 0.00008 -0.00018 0.00038 0.00090 -0.00038 120 4XZ -0.00028 -0.00021 0.00003 0.00060 0.00003 121 4YZ -0.00034 0.00030 0.00021 0.00118 -0.00021 122 16 C 1S -0.00158 -0.00291 -0.00089 -0.00225 0.00527 123 2S 0.00237 0.00462 0.00093 0.00354 -0.00989 124 2PX -0.00430 0.00196 -0.00030 0.01051 -0.02034 125 2PY 0.00874 0.01591 -0.00055 -0.00519 0.00879 126 2PZ -0.00434 0.00488 0.00171 0.00986 -0.00529 127 3S 0.01882 0.02529 0.00695 0.00816 -0.03049 128 3PX -0.00227 0.00329 0.00101 0.01119 -0.00988 129 3PY 0.00882 0.00984 -0.00437 -0.01101 0.01592 130 3PZ -0.00334 0.00171 0.00150 0.00609 -0.00563 131 4XX -0.00027 0.00021 0.00022 0.00037 0.00064 132 4YY 0.00011 0.00003 -0.00037 -0.00044 -0.00016 133 4ZZ -0.00015 -0.00073 -0.00001 -0.00021 0.00013 134 4XY -0.00109 -0.00139 -0.00092 -0.00096 0.00028 135 4XZ 0.00042 0.00109 0.00021 0.00034 -0.00112 136 4YZ -0.00054 -0.00106 -0.00054 -0.00087 -0.00061 137 17 C 1S 0.00351 0.00300 0.00527 0.00153 -0.00089 138 2S -0.00613 -0.00426 -0.00988 -0.00350 0.00093 139 2PX -0.01583 -0.02177 -0.02033 -0.01467 -0.00030 140 2PY -0.01298 -0.01747 -0.00878 -0.00001 0.00055 141 2PZ -0.00548 -0.01240 -0.00529 -0.01674 0.00171 142 3S -0.02333 -0.02507 -0.03048 -0.02128 0.00694 143 3PX -0.01586 -0.01980 -0.00988 -0.00873 0.00100 144 3PY 0.00394 0.00221 -0.01591 -0.01603 0.00437 145 3PZ -0.00445 -0.00895 -0.00562 -0.00795 0.00150 146 4XX 0.00013 -0.00085 0.00064 -0.00125 0.00022 147 4YY 0.00115 0.00170 -0.00016 0.00008 -0.00038 148 4ZZ -0.00051 -0.00047 0.00013 0.00120 -0.00001 149 4XY 0.00130 0.00010 -0.00028 -0.00041 0.00092 150 4XZ 0.00029 -0.00036 -0.00112 -0.00224 0.00021 151 4YZ 0.00132 0.00092 0.00061 -0.00075 0.00054 152 18 H 1S 0.00047 0.00154 0.00038 -0.00304 0.00038 153 2S 0.00051 0.00165 0.00003 -0.00685 0.00004 154 19 H 1S -0.00200 -0.00900 -0.00222 -0.00346 -0.00266 155 2S -0.00474 -0.01453 -0.00825 -0.01426 0.01601 156 20 H 1S -0.00756 -0.00513 -0.00266 0.01259 -0.00222 157 2S -0.00284 0.00157 0.01601 0.03127 -0.00824 158 21 H 1S -0.00109 -0.00100 0.00165 0.00413 0.00165 159 2S -0.00069 -0.00061 0.00327 0.00566 0.00327 160 22 O 1S 0.00125 -0.00309 -0.00258 -0.00236 0.00093 161 2S -0.00261 0.00678 0.00478 0.00442 -0.00183 162 2PX -0.00526 -0.00002 0.01275 0.02354 0.00018 163 2PY -0.00239 0.01305 -0.00189 -0.00792 0.00170 164 2PZ -0.00185 0.00161 0.00315 0.02458 0.00091 165 3S -0.00517 0.01143 0.01924 0.01852 -0.00731 166 3PX -0.00311 0.00016 0.01150 0.01922 -0.00047 167 3PY -0.00103 0.00825 -0.00251 -0.00761 0.00153 168 3PZ 0.00062 0.00427 0.00139 0.01706 0.00141 169 4XX -0.00048 -0.00078 -0.00134 -0.00120 0.00042 170 4YY 0.00063 -0.00041 -0.00040 0.00027 0.00010 171 4ZZ 0.00014 0.00015 -0.00038 -0.00064 0.00013 172 4XY 0.00034 0.00006 -0.00065 -0.00086 -0.00007 173 4XZ 0.00032 -0.00008 -0.00033 -0.00069 0.00006 174 4YZ 0.00055 0.00024 0.00017 -0.00077 0.00006 175 23 O 1S 0.00034 0.00124 0.00093 0.00141 -0.00258 176 2S -0.00088 -0.00302 -0.00183 -0.00309 0.00478 177 2PX -0.00065 -0.00815 0.00017 -0.00321 0.01275 178 2PY -0.00349 -0.00103 -0.00170 -0.00048 0.00189 179 2PZ 0.00569 -0.00002 0.00091 -0.00475 0.00315 180 3S -0.00296 -0.00582 -0.00731 -0.00846 0.01925 181 3PX -0.00011 -0.00565 -0.00048 -0.00270 0.01151 182 3PY -0.00390 -0.00233 -0.00153 -0.00017 0.00251 183 3PZ 0.00487 -0.00050 0.00141 -0.00447 0.00139 184 4XX -0.00010 0.00025 0.00042 0.00082 -0.00134 185 4YY 0.00003 -0.00002 0.00010 0.00013 -0.00040 186 4ZZ 0.00005 -0.00007 0.00013 -0.00029 -0.00038 187 4XY 0.00015 0.00003 0.00007 -0.00013 0.00065 188 4XZ -0.00001 0.00015 0.00006 0.00020 -0.00033 189 4YZ -0.00004 -0.00035 -0.00006 -0.00020 -0.00017 106 107 108 109 110 106 2S 0.17241 107 15 C 1S 0.00001 2.04988 108 2S 0.00066 -0.06565 0.34507 109 2PX -0.00041 0.01935 -0.03141 0.38990 110 2PY 0.00586 0.00000 0.00000 0.00000 0.29480 111 2PZ -0.00251 -0.00690 0.01462 0.02501 0.00000 112 3S -0.00051 -0.14933 0.26010 -0.06914 0.00000 113 3PX -0.00211 0.01725 -0.03493 0.12988 0.00000 114 3PY 0.00796 0.00000 0.00000 0.00000 0.07132 115 3PZ 0.00150 -0.00161 0.00463 0.00309 0.00000 116 4XX 0.00096 -0.01697 -0.00181 -0.00428 0.00000 117 4YY -0.00048 -0.01319 -0.01006 0.02121 0.00000 118 4ZZ -0.00048 -0.01826 0.00097 -0.01467 0.00000 119 4XY -0.00090 0.00000 0.00000 0.00000 0.02765 120 4XZ 0.00060 -0.00017 -0.00018 -0.01749 0.00000 121 4YZ -0.00118 0.00000 0.00000 0.00000 -0.01017 122 16 C 1S 0.00154 -0.00314 0.00673 0.01268 -0.00315 123 2S -0.00351 0.00638 -0.01754 -0.03068 0.00785 124 2PX -0.01468 -0.01152 0.03151 0.02353 -0.03051 125 2PY 0.00001 0.00990 -0.03287 -0.02100 -0.02359 126 2PZ -0.01676 0.00088 0.00093 -0.02323 0.03727 127 3S -0.02130 0.00659 -0.00918 -0.04601 -0.01697 128 3PX -0.00874 -0.00869 0.01919 0.02153 -0.02818 129 3PY 0.01604 0.00707 -0.01699 -0.00387 -0.02953 130 3PZ -0.00796 -0.00110 0.00907 -0.00787 0.02186 131 4XX -0.00125 -0.00090 0.00265 0.00613 -0.00294 132 4YY 0.00008 0.00096 -0.00239 -0.00374 0.00283 133 4ZZ 0.00120 -0.00057 0.00111 0.00264 -0.00156 134 4XY 0.00041 0.00137 -0.00301 -0.00532 0.00802 135 4XZ -0.00224 -0.00004 -0.00068 -0.00384 -0.00057 136 4YZ 0.00075 -0.00181 0.00437 0.00547 -0.00723 137 17 C 1S -0.00225 -0.00314 0.00673 0.01268 0.00315 138 2S 0.00354 0.00638 -0.01754 -0.03068 -0.00785 139 2PX 0.01051 -0.01153 0.03151 0.02354 0.03051 140 2PY 0.00519 -0.00990 0.03286 0.02099 -0.02359 141 2PZ 0.00986 0.00088 0.00093 -0.02323 -0.03727 142 3S 0.00815 0.00659 -0.00918 -0.04601 0.01697 143 3PX 0.01119 -0.00869 0.01920 0.02154 0.02817 144 3PY 0.01101 -0.00707 0.01699 0.00387 -0.02954 145 3PZ 0.00609 -0.00110 0.00906 -0.00788 -0.02186 146 4XX 0.00037 -0.00090 0.00265 0.00613 0.00294 147 4YY -0.00044 0.00096 -0.00239 -0.00375 -0.00283 148 4ZZ -0.00021 -0.00057 0.00111 0.00264 0.00156 149 4XY 0.00096 -0.00137 0.00301 0.00532 0.00802 150 4XZ 0.00034 -0.00004 -0.00068 -0.00384 0.00057 151 4YZ 0.00087 0.00181 -0.00437 -0.00547 -0.00723 152 18 H 1S -0.00304 -0.06049 0.12724 -0.05005 0.00000 153 2S -0.00685 -0.01310 0.03867 -0.02105 0.00000 154 19 H 1S 0.01259 -0.00639 0.01742 0.02347 -0.02367 155 2S 0.03128 -0.00664 0.01862 0.03204 -0.02340 156 20 H 1S -0.00346 -0.00639 0.01742 0.02347 0.02367 157 2S -0.01426 -0.00664 0.01862 0.03204 0.02339 158 21 H 1S 0.00413 -0.05869 0.11885 -0.21459 0.00000 159 2S 0.00566 -0.00827 0.02348 -0.17714 0.00000 160 22 O 1S 0.00142 0.00368 -0.00203 -0.02027 -0.02801 161 2S -0.00309 -0.00672 0.00298 0.04949 0.06706 162 2PX -0.00322 0.03471 -0.07273 -0.09691 -0.17475 163 2PY 0.00048 0.05992 -0.13212 -0.18921 -0.22060 164 2PZ -0.00475 -0.01054 0.01805 0.03497 0.06332 165 3S -0.00847 0.01957 -0.05251 0.03486 0.03408 166 3PX -0.00270 0.01125 -0.02667 -0.05641 -0.07989 167 3PY 0.00017 0.03577 -0.07755 -0.11136 -0.13353 168 3PZ -0.00447 -0.00084 -0.00024 0.00519 0.02258 169 4XX 0.00082 -0.00075 0.00110 -0.00914 -0.00066 170 4YY 0.00013 -0.00707 0.01324 0.01503 0.01035 171 4ZZ -0.00029 0.00146 -0.00268 -0.00327 -0.00276 172 4XY 0.00013 -0.00478 0.00902 0.00118 0.00633 173 4XZ 0.00020 0.00071 -0.00063 0.00111 0.00043 174 4YZ 0.00020 0.00109 -0.00217 -0.00148 0.00047 175 23 O 1S -0.00236 0.00368 -0.00203 -0.02027 0.02801 176 2S 0.00442 -0.00672 0.00297 0.04949 -0.06706 177 2PX 0.02355 0.03471 -0.07272 -0.09690 0.17475 178 2PY 0.00792 -0.05992 0.13211 0.18920 -0.22063 179 2PZ 0.02459 -0.01054 0.01804 0.03496 -0.06331 180 3S 0.01853 0.01957 -0.05251 0.03486 -0.03408 181 3PX 0.01923 0.01125 -0.02667 -0.05640 0.07989 182 3PY 0.00761 -0.03577 0.07755 0.11135 -0.13355 183 3PZ 0.01707 -0.00084 -0.00024 0.00518 -0.02258 184 4XX -0.00120 -0.00075 0.00110 -0.00914 0.00066 185 4YY 0.00027 -0.00707 0.01324 0.01503 -0.01035 186 4ZZ -0.00064 0.00146 -0.00268 -0.00327 0.00276 187 4XY 0.00086 0.00478 -0.00902 -0.00118 0.00633 188 4XZ -0.00069 0.00071 -0.00063 0.00111 -0.00043 189 4YZ 0.00077 -0.00108 0.00217 0.00148 0.00047 111 112 113 114 115 111 2PZ 0.46074 112 3S 0.01017 0.23162 113 3PX -0.00347 -0.03446 0.05548 114 3PY 0.00000 0.00000 0.00000 0.02777 115 3PZ 0.16105 -0.00047 0.00131 0.00000 0.06559 116 4XX -0.01504 -0.00001 0.00078 0.00000 -0.00236 117 4YY -0.00791 -0.01252 0.00632 0.00000 -0.00359 118 4ZZ 0.02222 0.00474 -0.00612 0.00000 0.00601 119 4XY 0.00000 0.00000 0.00000 0.00411 0.00000 120 4XZ -0.01530 0.00242 -0.00337 0.00000 -0.00256 121 4YZ 0.00000 0.00000 0.00000 -0.00225 0.00000 122 16 C 1S -0.00738 0.01015 0.01056 -0.00295 -0.00561 123 2S 0.01915 -0.01295 -0.01965 0.00741 0.00942 124 2PX -0.02701 0.04936 -0.00273 -0.03168 -0.01388 125 2PY 0.00820 -0.04940 -0.01597 -0.00309 0.00427 126 2PZ -0.00102 -0.00081 -0.03446 0.02777 -0.00634 127 3S 0.03497 0.00518 -0.02794 -0.00490 0.00687 128 3PX -0.02188 0.02303 -0.00701 -0.01051 -0.01224 129 3PY -0.00446 -0.02300 0.00175 0.00031 0.00257 130 3PZ -0.00484 0.01583 -0.01562 0.00461 -0.00742 131 4XX -0.00296 0.00059 0.00036 0.00021 -0.00345 132 4YY 0.00195 -0.00173 -0.00157 -0.00093 0.00071 133 4ZZ -0.00165 0.00098 0.00328 0.00015 0.00177 134 4XY 0.00251 -0.00263 -0.00344 0.00334 0.00021 135 4XZ 0.00166 0.00112 -0.00084 -0.00257 -0.00038 136 4YZ -0.00160 0.00502 0.00130 -0.00314 -0.00124 137 17 C 1S -0.00738 0.01015 0.01057 0.00295 -0.00561 138 2S 0.01915 -0.01295 -0.01966 -0.00741 0.00942 139 2PX -0.02701 0.04936 -0.00273 0.03168 -0.01388 140 2PY -0.00820 0.04940 0.01597 -0.00310 -0.00427 141 2PZ -0.00102 -0.00081 -0.03446 -0.02777 -0.00634 142 3S 0.03497 0.00518 -0.02795 0.00490 0.00687 143 3PX -0.02188 0.02303 -0.00701 0.01050 -0.01224 144 3PY 0.00446 0.02300 -0.00175 0.00031 -0.00257 145 3PZ -0.00484 0.01582 -0.01562 -0.00461 -0.00742 146 4XX -0.00296 0.00059 0.00036 -0.00021 -0.00345 147 4YY 0.00195 -0.00173 -0.00157 0.00093 0.00071 148 4ZZ -0.00165 0.00098 0.00328 -0.00015 0.00177 149 4XY -0.00251 0.00263 0.00344 0.00334 -0.00021 150 4XZ 0.00166 0.00112 -0.00084 0.00257 -0.00038 151 4YZ 0.00160 -0.00502 -0.00130 -0.00314 0.00124 152 18 H 1S 0.27567 0.10520 -0.03677 0.00000 0.08871 153 2S 0.22748 0.03138 -0.02458 0.00000 0.06330 154 19 H 1S -0.00881 0.02692 0.01896 -0.01604 0.00208 155 2S -0.02333 0.02466 0.02622 -0.01284 0.00067 156 20 H 1S -0.00881 0.02692 0.01896 0.01604 0.00208 157 2S -0.02333 0.02466 0.02622 0.01284 0.00067 158 21 H 1S -0.17364 0.11412 -0.06665 0.00000 -0.04683 159 2S -0.16455 0.03154 -0.03655 0.00000 -0.02966 160 22 O 1S 0.00806 0.02965 0.00241 -0.00259 -0.00277 161 2S -0.01879 -0.07504 -0.00617 0.00242 0.00519 162 2PX 0.03591 -0.04358 -0.01035 -0.07795 0.04615 163 2PY 0.06957 -0.09851 -0.06250 -0.01593 0.02572 164 2PZ -0.01034 0.00491 0.04481 0.01977 0.04519 165 3S -0.01698 -0.13434 -0.01247 -0.00765 0.01191 166 3PX 0.00576 -0.01209 -0.00014 -0.04106 0.02741 167 3PY 0.03801 -0.05908 -0.03572 -0.00584 0.01360 168 3PZ -0.02125 -0.00684 0.02734 0.00583 0.02750 169 4XX -0.00076 0.00254 -0.00327 0.00023 0.00008 170 4YY -0.00494 0.00995 0.00460 0.00088 -0.00198 171 4ZZ 0.00639 -0.00062 -0.00084 -0.00006 0.00090 172 4XY -0.00327 0.00667 -0.00074 0.00320 -0.00251 173 4XZ -0.00699 0.00039 0.00116 0.00090 -0.00266 174 4YZ -0.00679 -0.00166 -0.00140 -0.00067 -0.00418 175 23 O 1S 0.00806 0.02965 0.00241 0.00259 -0.00277 176 2S -0.01879 -0.07504 -0.00617 -0.00242 0.00519 177 2PX 0.03591 -0.04358 -0.01034 0.07796 0.04614 178 2PY -0.06956 0.09851 0.06251 -0.01594 -0.02572 179 2PZ -0.01034 0.00490 0.04481 -0.01977 0.04519 180 3S -0.01698 -0.13434 -0.01247 0.00766 0.01191 181 3PX 0.00575 -0.01209 -0.00013 0.04106 0.02740 182 3PY -0.03800 0.05908 0.03572 -0.00585 -0.01360 183 3PZ -0.02125 -0.00684 0.02735 -0.00583 0.02749 184 4XX -0.00076 0.00254 -0.00327 -0.00023 0.00008 185 4YY -0.00494 0.00995 0.00460 -0.00088 -0.00198 186 4ZZ 0.00638 -0.00062 -0.00084 0.00006 0.00090 187 4XY 0.00326 -0.00667 0.00074 0.00320 0.00251 188 4XZ -0.00699 0.00039 0.00116 -0.00090 -0.00266 189 4YZ 0.00679 0.00166 0.00140 -0.00067 0.00418 116 117 118 119 120 116 4XX 0.00243 117 4YY -0.00114 0.00355 118 4ZZ -0.00063 -0.00161 0.00259 119 4XY 0.00000 0.00000 0.00000 0.00351 120 4XZ 0.00114 -0.00048 -0.00084 0.00000 0.00234 121 4YZ 0.00000 0.00000 0.00000 -0.00055 0.00000 122 16 C 1S -0.00080 0.00216 -0.00173 0.00068 0.00080 123 2S 0.00210 -0.00472 0.00371 -0.00166 -0.00198 124 2PX -0.00733 0.00926 -0.00745 0.00086 0.00588 125 2PY -0.00190 0.00494 -0.00112 -0.00201 -0.00055 126 2PZ 0.00471 -0.00647 0.00216 -0.00227 -0.00268 127 3S -0.00284 -0.00306 0.00512 -0.00068 -0.00164 128 3PX -0.00316 0.00456 -0.00388 -0.00386 0.00126 129 3PY 0.00097 0.00140 -0.00126 -0.00347 0.00087 130 3PZ 0.00061 -0.00241 0.00064 0.00208 -0.00070 131 4XX -0.00048 0.00034 0.00021 -0.00027 -0.00104 132 4YY -0.00031 0.00017 0.00013 0.00068 0.00015 133 4ZZ 0.00078 -0.00013 -0.00067 -0.00053 0.00079 134 4XY -0.00045 0.00018 0.00033 0.00051 -0.00003 135 4XZ -0.00076 0.00039 0.00018 0.00063 0.00020 136 4YZ -0.00012 0.00003 -0.00020 -0.00023 -0.00020 137 17 C 1S -0.00080 0.00216 -0.00173 -0.00068 0.00080 138 2S 0.00210 -0.00472 0.00371 0.00166 -0.00198 139 2PX -0.00733 0.00926 -0.00745 -0.00086 0.00588 140 2PY 0.00190 -0.00494 0.00112 -0.00201 0.00055 141 2PZ 0.00471 -0.00647 0.00216 0.00226 -0.00268 142 3S -0.00284 -0.00306 0.00512 0.00068 -0.00164 143 3PX -0.00316 0.00456 -0.00388 0.00386 0.00126 144 3PY -0.00097 -0.00140 0.00126 -0.00347 -0.00087 145 3PZ 0.00061 -0.00241 0.00064 -0.00208 -0.00070 146 4XX -0.00048 0.00034 0.00021 0.00027 -0.00104 147 4YY -0.00031 0.00018 0.00013 -0.00068 0.00015 148 4ZZ 0.00078 -0.00013 -0.00067 0.00053 0.00079 149 4XY 0.00045 -0.00018 -0.00033 0.00051 0.00003 150 4XZ -0.00076 0.00039 0.00018 -0.00063 0.00020 151 4YZ 0.00012 -0.00003 0.00020 -0.00023 0.00020 152 18 H 1S -0.01009 -0.01175 0.01845 0.00000 -0.00998 153 2S -0.01136 -0.00629 0.01676 0.00000 -0.01245 154 19 H 1S 0.00020 -0.00001 -0.00167 -0.00039 0.00197 155 2S 0.00292 -0.00055 -0.00352 -0.00063 0.00320 156 20 H 1S 0.00020 -0.00001 -0.00167 0.00039 0.00197 157 2S 0.00292 -0.00055 -0.00352 0.00063 0.00320 158 21 H 1S 0.01187 -0.01320 -0.00197 0.00000 0.01733 159 2S 0.01580 -0.01025 -0.00598 0.00000 0.01985 160 22 O 1S 0.00099 -0.00619 0.00364 -0.00596 0.00064 161 2S -0.00186 0.01488 -0.00782 0.01406 -0.00192 162 2PX 0.02081 -0.02164 0.00451 -0.00417 0.00781 163 2PY -0.00949 0.00440 0.00733 -0.02791 0.00847 164 2PZ 0.01054 0.00453 -0.01649 0.01232 0.01796 165 3S -0.00485 0.02277 -0.01118 0.01301 0.00159 166 3PX 0.01458 -0.01357 0.00075 0.00047 0.00694 167 3PY -0.00613 0.00340 0.00409 -0.01783 0.00506 168 3PZ 0.00906 0.00146 -0.01069 0.00717 0.01304 169 4XX 0.00018 -0.00055 0.00024 -0.00004 0.00057 170 4YY 0.00064 -0.00033 -0.00056 0.00123 -0.00071 171 4ZZ -0.00056 -0.00034 0.00092 -0.00065 -0.00050 172 4XY -0.00093 0.00083 -0.00020 0.00007 -0.00009 173 4XZ 0.00004 0.00034 -0.00049 -0.00026 0.00035 174 4YZ 0.00001 -0.00022 0.00038 -0.00008 -0.00059 175 23 O 1S 0.00099 -0.00619 0.00364 0.00596 0.00064 176 2S -0.00186 0.01488 -0.00782 -0.01406 -0.00192 177 2PX 0.02081 -0.02164 0.00451 0.00417 0.00781 178 2PY 0.00949 -0.00439 -0.00733 -0.02791 -0.00847 179 2PZ 0.01053 0.00453 -0.01648 -0.01232 0.01796 180 3S -0.00485 0.02277 -0.01118 -0.01301 0.00159 181 3PX 0.01458 -0.01357 0.00075 -0.00047 0.00694 182 3PY 0.00613 -0.00339 -0.00409 -0.01783 -0.00506 183 3PZ 0.00906 0.00146 -0.01069 -0.00717 0.01304 184 4XX 0.00018 -0.00055 0.00024 0.00004 0.00057 185 4YY 0.00064 -0.00033 -0.00056 -0.00123 -0.00071 186 4ZZ -0.00056 -0.00034 0.00092 0.00065 -0.00050 187 4XY 0.00093 -0.00083 0.00020 0.00007 0.00009 188 4XZ 0.00004 0.00034 -0.00049 0.00026 0.00035 189 4YZ -0.00001 0.00022 -0.00038 -0.00008 0.00059 121 122 123 124 125 121 4YZ 0.00183 122 16 C 1S -0.00033 2.05261 123 2S 0.00056 -0.06335 0.33257 124 2PX -0.00624 -0.01175 0.01998 0.35371 125 2PY 0.00076 -0.00634 0.01501 -0.03630 0.42805 126 2PZ -0.00037 0.01404 -0.02170 0.01906 0.02886 127 3S 0.00114 -0.17198 0.27274 0.08758 -0.01081 128 3PX -0.00306 -0.02120 0.04291 0.18179 -0.03494 129 3PY 0.00150 -0.00657 0.00325 -0.04956 0.11867 130 3PZ -0.00113 0.00675 -0.02186 0.07208 -0.00935 131 4XX 0.00104 -0.01239 -0.01159 -0.01052 -0.00768 132 4YY -0.00032 -0.01714 -0.00125 0.00616 0.01253 133 4ZZ -0.00065 -0.01510 -0.00556 0.00140 -0.01278 134 4XY 0.00033 0.00069 -0.00120 -0.00172 -0.00375 135 4XZ -0.00006 0.00382 -0.00899 0.00965 0.01029 136 4YZ 0.00012 -0.00389 0.00798 0.01323 -0.00743 137 17 C 1S 0.00033 0.01932 -0.04074 -0.01094 -0.08149 138 2S -0.00056 -0.04074 0.07597 0.02250 0.16744 139 2PX 0.00624 -0.01093 0.02248 0.16291 -0.01404 140 2PY 0.00076 0.08149 -0.16745 0.01402 -0.32253 141 2PZ 0.00037 -0.00945 0.01923 0.10688 -0.03102 142 3S -0.00114 0.00367 0.02478 0.04730 0.13773 143 3PX 0.00306 -0.00176 0.00269 0.10792 -0.01351 144 3PY 0.00150 0.00213 -0.01919 0.01646 -0.09538 145 3PZ 0.00113 -0.00504 0.01675 0.06605 -0.03741 146 4XX -0.00104 0.00306 -0.00698 0.00153 -0.01249 147 4YY 0.00032 -0.00652 0.01196 -0.00050 0.00768 148 4ZZ 0.00065 0.00376 -0.00871 -0.00354 -0.01074 149 4XY 0.00033 0.00011 -0.00072 -0.01305 0.00508 150 4XZ 0.00006 -0.00126 0.00299 -0.00134 0.00510 151 4YZ 0.00012 -0.00093 0.00176 -0.00411 -0.00039 152 18 H 1S 0.00000 -0.00640 0.01541 -0.02378 -0.00702 153 2S 0.00000 -0.00610 0.01494 -0.04144 0.00542 154 19 H 1S -0.00185 -0.06712 0.13219 0.07496 -0.16957 155 2S -0.00225 -0.01673 0.03913 0.03834 -0.14225 156 20 H 1S 0.00185 0.01685 -0.03778 -0.01256 -0.04264 157 2S 0.00225 0.02111 -0.04292 -0.02474 -0.07153 158 21 H 1S 0.00000 -0.00128 0.00251 -0.00525 -0.00494 159 2S 0.00000 0.00095 -0.00188 -0.03557 0.00678 160 22 O 1S 0.00161 -0.00167 0.00506 -0.00606 0.00188 161 2S -0.00408 0.00707 -0.01595 0.01455 -0.01745 162 2PX 0.01288 0.00948 -0.02371 -0.05405 -0.04110 163 2PY 0.00886 -0.02371 0.05641 -0.02194 0.05732 164 2PZ 0.02082 0.00043 -0.00377 -0.05069 0.04293 165 3S -0.00066 -0.00448 -0.00280 0.04409 0.02609 166 3PX 0.00860 0.00713 -0.01771 -0.04782 -0.02586 167 3PY 0.00510 -0.01440 0.03755 -0.02403 0.04145 168 3PZ 0.01493 0.00259 -0.00728 -0.05534 0.03221 169 4XX 0.00022 0.00035 -0.00011 0.00296 -0.00359 170 4YY -0.00036 0.00145 -0.00240 0.00041 -0.00269 171 4ZZ -0.00039 0.00100 -0.00105 -0.00402 -0.00273 172 4XY -0.00046 0.00095 -0.00216 0.00302 -0.00611 173 4XZ -0.00001 0.00014 -0.00039 0.00122 -0.00119 174 4YZ -0.00096 -0.00075 0.00153 -0.00079 0.00423 175 23 O 1S -0.00161 0.00575 -0.00817 0.02660 0.00953 176 2S 0.00408 -0.01014 0.01260 -0.06255 -0.03255 177 2PX -0.01288 -0.05526 0.11974 -0.16218 -0.10593 178 2PY 0.00886 -0.02649 0.05513 -0.08197 -0.03445 179 2PZ -0.02082 0.03854 -0.07486 0.18838 0.07734 180 3S 0.00066 0.00859 -0.01458 -0.03691 0.02899 181 3PX -0.00860 -0.02442 0.05738 -0.09466 -0.05562 182 3PY 0.00510 -0.02158 0.04411 -0.05063 -0.03049 183 3PZ -0.01493 0.01945 -0.03658 0.09282 0.04358 184 4XX -0.00022 -0.00264 0.00396 0.00732 -0.00643 185 4YY 0.00036 -0.00114 0.00121 -0.00361 -0.00068 186 4ZZ 0.00039 -0.00134 0.00154 -0.00647 -0.00547 187 4XY -0.00046 -0.00424 0.00848 -0.00830 0.00376 188 4XZ 0.00001 0.00528 -0.00877 0.00426 0.00366 189 4YZ -0.00096 0.00346 -0.00613 0.01220 -0.00314 126 127 128 129 130 126 2PZ 0.37249 127 3S -0.02660 0.29974 128 3PX 0.08694 0.06707 0.12474 129 3PY -0.01996 0.00400 -0.03310 0.05431 130 3PZ 0.15202 0.00051 0.06146 -0.02262 0.08173 131 4XX 0.01099 -0.00903 -0.00247 -0.00219 0.00351 132 4YY -0.00529 -0.00021 -0.00008 0.00157 -0.00049 133 4ZZ -0.00454 -0.00500 0.00044 -0.00161 -0.00234 134 4XY 0.01206 -0.00208 0.00129 -0.00261 0.00470 135 4XZ -0.00676 -0.00357 0.00042 0.00122 0.00012 136 4YZ -0.00864 0.01236 0.00582 -0.00152 -0.00033 137 17 C 1S -0.00945 0.00368 -0.00177 -0.00213 -0.00504 138 2S 0.01923 0.02478 0.00270 0.01918 0.01675 139 2PX 0.10689 0.04728 0.10792 -0.01647 0.06605 140 2PY 0.03102 -0.13774 0.01351 -0.09537 0.03741 141 2PZ 0.12971 0.06412 0.06752 -0.01934 0.08652 142 3S 0.06414 -0.03679 0.02456 -0.00691 0.03436 143 3PX 0.06753 0.02455 0.06259 -0.01792 0.05315 144 3PY 0.01934 0.00690 0.01792 -0.01861 0.01742 145 3PZ 0.08652 0.03435 0.05315 -0.01742 0.04910 146 4XX 0.00060 -0.00353 0.00135 -0.00402 0.00175 147 4YY 0.00132 0.01095 0.00199 0.00317 -0.00132 148 4ZZ -0.00492 -0.00908 -0.00425 -0.00188 -0.00196 149 4XY -0.00442 -0.00647 -0.00819 0.00235 -0.00436 150 4XZ -0.00098 0.00359 0.00003 0.00294 -0.00229 151 4YZ -0.01358 0.00473 -0.00509 0.00302 -0.00620 152 18 H 1S 0.01456 0.03114 -0.01290 -0.01181 0.00640 153 2S 0.01429 0.02964 -0.01986 -0.00733 0.00350 154 19 H 1S -0.18397 0.13428 0.02269 -0.03640 -0.06120 155 2S -0.16121 0.04263 -0.00485 -0.02193 -0.05495 156 20 H 1S -0.00218 -0.07012 -0.00642 -0.02494 -0.00022 157 2S 0.00607 -0.06765 -0.00799 -0.02647 -0.00149 158 21 H 1S 0.00591 -0.00401 -0.00738 0.00321 0.00178 159 2S -0.02528 -0.02482 -0.03243 0.01793 -0.02143 160 22 O 1S 0.00720 -0.02204 0.00010 -0.00839 -0.00190 161 2S -0.01528 0.04462 -0.00142 0.01356 0.00723 162 2PX -0.03137 -0.03900 -0.06129 -0.00425 -0.00347 163 2PY 0.01760 0.12850 0.02258 0.07207 -0.02405 164 2PZ -0.05473 -0.01854 -0.06051 0.04181 -0.03842 165 3S -0.04175 0.08732 0.00887 0.03795 -0.00346 166 3PX -0.03640 -0.03136 -0.05161 0.00043 -0.01115 167 3PY 0.00843 0.08186 0.00997 0.05021 -0.01958 168 3PZ -0.04923 -0.02233 -0.05505 0.03131 -0.03403 169 4XX 0.00422 0.00069 0.00177 -0.00133 0.00260 170 4YY 0.00110 -0.00732 -0.00045 -0.00374 0.00171 171 4ZZ -0.00165 -0.00196 -0.00144 -0.00125 -0.00161 172 4XY 0.00029 0.00006 0.00314 -0.00169 0.00009 173 4XZ -0.00038 -0.00026 0.00114 0.00043 -0.00069 174 4YZ -0.00014 -0.00025 -0.00006 -0.00031 0.00022 175 23 O 1S -0.02436 0.03492 -0.00475 0.01020 0.00953 176 2S 0.05495 -0.08913 0.01373 -0.02120 -0.02437 177 2PX 0.18094 0.03540 -0.03146 -0.01151 0.03241 178 2PY 0.07954 0.06759 0.02145 0.04808 0.00629 179 2PZ -0.08638 -0.08964 0.07252 0.03328 -0.03093 180 3S 0.05864 -0.13468 0.02485 -0.01207 -0.02986 181 3PX 0.08461 0.00258 -0.02166 0.00067 0.00691 182 3PY 0.06484 0.05256 0.01953 0.02863 0.00930 183 3PZ -0.06404 -0.05651 0.03127 0.02423 -0.02964 184 4XX 0.00497 0.00520 0.00493 -0.00303 0.00340 185 4YY 0.00434 0.00233 0.00108 0.00265 0.00113 186 4ZZ -0.00850 0.00370 -0.00568 -0.00102 -0.00309 187 4XY 0.00942 0.00425 -0.00179 0.00214 0.00152 188 4XZ -0.00104 -0.00578 0.00025 0.00086 0.00111 189 4YZ -0.00307 -0.00522 0.00470 -0.00169 0.00029 131 132 133 134 135 131 4XX 0.00257 132 4YY -0.00066 0.00122 133 4ZZ -0.00051 -0.00036 0.00177 134 4XY 0.00076 -0.00008 -0.00055 0.00157 135 4XZ -0.00029 0.00086 -0.00049 -0.00038 0.00159 136 4YZ -0.00050 0.00004 0.00000 -0.00056 0.00008 137 17 C 1S 0.00306 -0.00652 0.00376 -0.00011 -0.00126 138 2S -0.00698 0.01196 -0.00871 0.00072 0.00299 139 2PX 0.00153 -0.00050 -0.00354 0.01305 -0.00134 140 2PY 0.01249 -0.00768 0.01074 0.00508 -0.00510 141 2PZ 0.00060 0.00132 -0.00492 0.00442 -0.00098 142 3S -0.00353 0.01095 -0.00908 0.00648 0.00359 143 3PX 0.00135 0.00199 -0.00425 0.00819 0.00003 144 3PY 0.00402 -0.00317 0.00188 0.00235 -0.00294 145 3PZ 0.00175 -0.00132 -0.00196 0.00436 -0.00229 146 4XX 0.00068 -0.00030 0.00019 -0.00013 -0.00006 147 4YY -0.00030 -0.00012 -0.00031 0.00009 -0.00025 148 4ZZ 0.00019 -0.00031 0.00079 0.00000 -0.00011 149 4XY 0.00013 -0.00009 0.00000 0.00003 -0.00031 150 4XZ -0.00006 -0.00025 -0.00011 0.00031 0.00001 151 4YZ -0.00048 0.00008 0.00019 -0.00058 0.00019 152 18 H 1S 0.00094 0.00056 -0.00334 0.00174 0.00116 153 2S 0.00366 0.00073 -0.00572 0.00256 0.00167 154 19 H 1S -0.00934 -0.00167 0.00676 -0.00634 -0.00355 155 2S -0.00724 -0.00147 0.00844 -0.00604 -0.00266 156 20 H 1S 0.00263 0.00051 0.00228 0.00243 -0.00114 157 2S 0.00349 -0.00296 0.00487 0.00041 -0.00217 158 21 H 1S -0.00398 -0.00002 0.00291 -0.00086 -0.00022 159 2S -0.00782 0.00013 0.00705 -0.00259 -0.00116 160 22 O 1S 0.00001 -0.00112 -0.00027 0.00006 -0.00024 161 2S 0.00037 0.00166 0.00067 0.00010 0.00049 162 2PX -0.00316 0.00309 0.00288 -0.00582 0.00024 163 2PY 0.00010 -0.00537 0.00049 0.00300 -0.00140 164 2PZ -0.00257 -0.00238 0.00310 0.00420 -0.00091 165 3S -0.00164 0.00285 -0.00035 0.00067 0.00291 166 3PX -0.00260 0.00146 0.00278 -0.00413 0.00006 167 3PY 0.00019 -0.00403 0.00066 0.00134 -0.00124 168 3PZ -0.00153 -0.00135 0.00229 0.00166 -0.00035 169 4XX -0.00003 0.00007 -0.00004 0.00054 -0.00008 170 4YY 0.00023 0.00005 -0.00002 -0.00036 -0.00014 171 4ZZ 0.00020 -0.00008 0.00005 -0.00011 0.00004 172 4XY 0.00042 -0.00039 0.00016 0.00033 -0.00011 173 4XZ 0.00002 -0.00029 0.00022 0.00000 -0.00009 174 4YZ -0.00011 0.00036 -0.00031 -0.00040 0.00015 175 23 O 1S -0.00322 0.00182 -0.00090 -0.00469 0.00505 176 2S 0.00839 -0.00409 0.00235 0.01079 -0.01161 177 2PX -0.00944 -0.00918 0.01399 0.00448 -0.02005 178 2PY 0.01046 -0.01653 0.00639 -0.01261 -0.01476 179 2PZ -0.02940 0.00565 0.02477 -0.01651 0.00340 180 3S 0.00468 -0.00025 0.00267 0.01469 -0.00972 181 3PX -0.00783 -0.00558 0.01124 -0.00028 -0.01187 182 3PY 0.00632 -0.01096 0.00436 -0.00711 -0.01042 183 3PZ -0.02040 0.00316 0.01746 -0.01091 0.00065 184 4XX -0.00032 -0.00004 0.00019 0.00022 -0.00006 185 4YY 0.00061 -0.00085 0.00032 -0.00094 -0.00074 186 4ZZ 0.00039 0.00003 -0.00048 0.00014 0.00023 187 4XY -0.00057 -0.00024 0.00030 0.00006 -0.00079 188 4XZ 0.00006 0.00022 -0.00002 -0.00024 0.00065 189 4YZ -0.00114 0.00030 0.00107 -0.00033 0.00029 136 137 138 139 140 136 4YZ 0.00181 137 17 C 1S 0.00093 2.05261 138 2S -0.00176 -0.06334 0.33256 139 2PX 0.00411 -0.01176 0.01998 0.35371 140 2PY -0.00039 0.00634 -0.01501 0.03630 0.42804 141 2PZ 0.01358 0.01404 -0.02170 0.01905 -0.02886 142 3S -0.00473 -0.17199 0.27274 0.08759 0.01081 143 3PX 0.00509 -0.02120 0.04292 0.18179 0.03494 144 3PY 0.00302 0.00657 -0.00325 0.04956 0.11867 145 3PZ 0.00620 0.00674 -0.02185 0.07208 0.00935 146 4XX 0.00048 -0.01239 -0.01159 -0.01053 0.00768 147 4YY -0.00008 -0.01714 -0.00125 0.00616 -0.01253 148 4ZZ -0.00019 -0.01510 -0.00556 0.00141 0.01278 149 4XY -0.00058 -0.00069 0.00120 0.00172 -0.00375 150 4XZ -0.00019 0.00382 -0.00899 0.00965 -0.01029 151 4YZ 0.00061 0.00389 -0.00798 -0.01323 -0.00743 152 18 H 1S 0.00005 -0.00640 0.01541 -0.02378 0.00702 153 2S -0.00088 -0.00610 0.01494 -0.04144 -0.00542 154 19 H 1S 0.01346 0.01686 -0.03778 -0.01256 0.04264 155 2S 0.01024 0.02111 -0.04292 -0.02474 0.07154 156 20 H 1S -0.00701 -0.06712 0.13219 0.07496 0.16956 157 2S -0.00665 -0.01673 0.03913 0.03835 0.14224 158 21 H 1S -0.00136 -0.00128 0.00251 -0.00526 0.00494 159 2S -0.00381 0.00095 -0.00188 -0.03558 -0.00677 160 22 O 1S -0.00031 0.00575 -0.00817 0.02660 -0.00953 161 2S 0.00054 -0.01014 0.01261 -0.06256 0.03255 162 2PX 0.00542 -0.05526 0.11974 -0.16219 0.10594 163 2PY -0.00364 0.02649 -0.05513 0.08198 -0.03446 164 2PZ -0.00347 0.03854 -0.07485 0.18836 -0.07734 165 3S 0.00097 0.00859 -0.01458 -0.03691 -0.02899 166 3PX 0.00252 -0.02442 0.05738 -0.09467 0.05562 167 3PY -0.00270 0.02158 -0.04411 0.05063 -0.03050 168 3PZ -0.00313 0.01944 -0.03657 0.09280 -0.04358 169 4XX 0.00008 -0.00264 0.00396 0.00732 0.00643 170 4YY 0.00034 -0.00114 0.00121 -0.00361 0.00068 171 4ZZ -0.00041 -0.00134 0.00154 -0.00647 0.00547 172 4XY -0.00019 0.00424 -0.00849 0.00830 0.00376 173 4XZ 0.00008 0.00528 -0.00877 0.00426 -0.00366 174 4YZ 0.00004 -0.00346 0.00613 -0.01220 -0.00314 175 23 O 1S 0.00413 -0.00167 0.00506 -0.00606 -0.00187 176 2S -0.00922 0.00707 -0.01595 0.01455 0.01745 177 2PX -0.01220 0.00948 -0.02371 -0.05405 0.04110 178 2PY 0.00927 0.02371 -0.05641 0.02195 0.05732 179 2PZ 0.00084 0.00043 -0.00377 -0.05069 -0.04293 180 3S -0.01448 -0.00448 -0.00280 0.04409 -0.02609 181 3PX -0.00699 0.00713 -0.01771 -0.04781 0.02587 182 3PY 0.00564 0.01439 -0.03755 0.02403 0.04145 183 3PZ -0.00083 0.00260 -0.00728 -0.05535 -0.03220 184 4XX 0.00013 0.00035 -0.00011 0.00296 0.00359 185 4YY 0.00074 0.00145 -0.00240 0.00041 0.00269 186 4ZZ 0.00017 0.00100 -0.00105 -0.00402 0.00273 187 4XY -0.00053 -0.00095 0.00216 -0.00302 -0.00611 188 4XZ 0.00001 0.00014 -0.00039 0.00122 0.00119 189 4YZ 0.00010 0.00075 -0.00153 0.00079 0.00423 141 142 143 144 145 141 2PZ 0.37249 142 3S -0.02659 0.29975 143 3PX 0.08694 0.06708 0.12474 144 3PY 0.01996 -0.00400 0.03310 0.05431 145 3PZ 0.15201 0.00052 0.06146 0.02262 0.08173 146 4XX 0.01099 -0.00903 -0.00247 0.00219 0.00351 147 4YY -0.00529 -0.00021 -0.00008 -0.00157 -0.00049 148 4ZZ -0.00455 -0.00500 0.00044 0.00161 -0.00234 149 4XY -0.01206 0.00208 -0.00129 -0.00261 -0.00470 150 4XZ -0.00675 -0.00357 0.00042 -0.00122 0.00012 151 4YZ 0.00865 -0.01236 -0.00582 -0.00152 0.00033 152 18 H 1S 0.01456 0.03114 -0.01290 0.01181 0.00640 153 2S 0.01429 0.02964 -0.01986 0.00734 0.00349 154 19 H 1S -0.00218 -0.07012 -0.00642 0.02494 -0.00021 155 2S 0.00608 -0.06766 -0.00799 0.02647 -0.00149 156 20 H 1S -0.18398 0.13428 0.02268 0.03640 -0.06120 157 2S -0.16122 0.04263 -0.00485 0.02193 -0.05495 158 21 H 1S 0.00591 -0.00402 -0.00738 -0.00321 0.00178 159 2S -0.02528 -0.02482 -0.03243 -0.01793 -0.02142 160 22 O 1S -0.02436 0.03492 -0.00475 -0.01020 0.00953 161 2S 0.05495 -0.08913 0.01373 0.02120 -0.02438 162 2PX 0.18093 0.03540 -0.03147 0.01151 0.03241 163 2PY -0.07954 -0.06759 -0.02144 0.04808 -0.00629 164 2PZ -0.08637 -0.08964 0.07251 -0.03329 -0.03092 165 3S 0.05865 -0.13468 0.02485 0.01206 -0.02986 166 3PX 0.08460 0.00258 -0.02167 -0.00067 0.00691 167 3PY -0.06484 -0.05257 -0.01953 0.02862 -0.00931 168 3PZ -0.06404 -0.05651 0.03126 -0.02424 -0.02964 169 4XX 0.00497 0.00520 0.00493 0.00303 0.00340 170 4YY 0.00434 0.00233 0.00108 -0.00265 0.00113 171 4ZZ -0.00850 0.00370 -0.00568 0.00102 -0.00309 172 4XY -0.00941 -0.00425 0.00179 0.00214 -0.00152 173 4XZ -0.00104 -0.00578 0.00025 -0.00086 0.00111 174 4YZ 0.00307 0.00522 -0.00470 -0.00169 -0.00029 175 23 O 1S 0.00720 -0.02204 0.00010 0.00840 -0.00190 176 2S -0.01528 0.04462 -0.00143 -0.01356 0.00723 177 2PX -0.03137 -0.03900 -0.06130 0.00426 -0.00346 178 2PY -0.01760 -0.12850 -0.02257 0.07208 0.02405 179 2PZ -0.05473 -0.01854 -0.06052 -0.04181 -0.03841 180 3S -0.04175 0.08733 0.00886 -0.03795 -0.00346 181 3PX -0.03640 -0.03136 -0.05162 -0.00043 -0.01115 182 3PY -0.00843 -0.08186 -0.00997 0.05021 0.01958 183 3PZ -0.04923 -0.02234 -0.05506 -0.03131 -0.03402 184 4XX 0.00422 0.00069 0.00177 0.00133 0.00260 185 4YY 0.00110 -0.00732 -0.00045 0.00374 0.00171 186 4ZZ -0.00165 -0.00196 -0.00144 0.00125 -0.00161 187 4XY -0.00029 -0.00006 -0.00314 -0.00169 -0.00009 188 4XZ -0.00038 -0.00026 0.00114 -0.00043 -0.00069 189 4YZ 0.00014 0.00025 0.00006 -0.00031 -0.00022 146 147 148 149 150 146 4XX 0.00257 147 4YY -0.00066 0.00122 148 4ZZ -0.00051 -0.00036 0.00177 149 4XY -0.00076 0.00008 0.00055 0.00157 150 4XZ -0.00029 0.00086 -0.00049 0.00038 0.00159 151 4YZ 0.00050 -0.00004 0.00000 -0.00056 -0.00008 152 18 H 1S 0.00094 0.00056 -0.00334 -0.00174 0.00116 153 2S 0.00366 0.00073 -0.00572 -0.00256 0.00167 154 19 H 1S 0.00263 0.00051 0.00228 -0.00243 -0.00114 155 2S 0.00349 -0.00296 0.00487 -0.00041 -0.00216 156 20 H 1S -0.00934 -0.00167 0.00676 0.00634 -0.00355 157 2S -0.00724 -0.00147 0.00845 0.00604 -0.00266 158 21 H 1S -0.00398 -0.00002 0.00291 0.00086 -0.00022 159 2S -0.00782 0.00013 0.00705 0.00259 -0.00116 160 22 O 1S -0.00322 0.00182 -0.00090 0.00470 0.00505 161 2S 0.00839 -0.00409 0.00235 -0.01079 -0.01161 162 2PX -0.00944 -0.00918 0.01398 -0.00448 -0.02005 163 2PY -0.01046 0.01653 -0.00638 -0.01261 0.01476 164 2PZ -0.02940 0.00565 0.02477 0.01651 0.00340 165 3S 0.00468 -0.00024 0.00267 -0.01469 -0.00972 166 3PX -0.00783 -0.00558 0.01124 0.00028 -0.01187 167 3PY -0.00632 0.01096 -0.00436 -0.00711 0.01042 168 3PZ -0.02040 0.00316 0.01746 0.01091 0.00065 169 4XX -0.00032 -0.00004 0.00019 -0.00022 -0.00006 170 4YY 0.00061 -0.00085 0.00032 0.00094 -0.00074 171 4ZZ 0.00039 0.00003 -0.00048 -0.00014 0.00023 172 4XY 0.00057 0.00024 -0.00030 0.00006 0.00079 173 4XZ 0.00006 0.00022 -0.00002 0.00024 0.00065 174 4YZ 0.00114 -0.00030 -0.00107 -0.00033 -0.00029 175 23 O 1S 0.00001 -0.00112 -0.00027 -0.00006 -0.00024 176 2S 0.00037 0.00166 0.00067 -0.00010 0.00049 177 2PX -0.00316 0.00309 0.00288 0.00582 0.00024 178 2PY -0.00010 0.00537 -0.00049 0.00299 0.00140 179 2PZ -0.00257 -0.00238 0.00310 -0.00420 -0.00091 180 3S -0.00164 0.00285 -0.00035 -0.00067 0.00291 181 3PX -0.00260 0.00146 0.00278 0.00413 0.00006 182 3PY -0.00019 0.00403 -0.00066 0.00134 0.00124 183 3PZ -0.00153 -0.00135 0.00229 -0.00166 -0.00035 184 4XX -0.00003 0.00007 -0.00004 -0.00054 -0.00008 185 4YY 0.00023 0.00005 -0.00002 0.00036 -0.00014 186 4ZZ 0.00020 -0.00008 0.00005 0.00011 0.00004 187 4XY -0.00042 0.00039 -0.00016 0.00033 0.00011 188 4XZ 0.00002 -0.00029 0.00022 0.00000 -0.00009 189 4YZ 0.00011 -0.00036 0.00031 -0.00040 -0.00015 151 152 153 154 155 151 4YZ 0.00181 152 18 H 1S -0.00005 0.22384 153 2S 0.00088 0.16995 0.15546 154 19 H 1S 0.00701 -0.00859 -0.01971 0.21512 155 2S 0.00665 -0.02133 -0.03375 0.15897 0.14253 156 20 H 1S -0.01345 -0.00859 -0.01971 -0.00991 -0.00501 157 2S -0.01024 -0.02133 -0.03375 -0.00501 -0.00014 158 21 H 1S 0.00136 -0.04284 -0.07925 0.00315 0.01187 159 2S 0.00381 -0.08779 -0.11042 0.00885 0.02652 160 22 O 1S -0.00413 0.01124 0.00725 -0.00279 -0.00197 161 2S 0.00922 -0.02518 -0.01492 0.00879 0.00720 162 2PX 0.01220 -0.00183 -0.02326 0.02792 0.05716 163 2PY 0.00926 0.01429 0.03433 -0.02038 -0.04583 164 2PZ -0.00084 -0.06396 -0.11724 -0.00864 0.00700 165 3S 0.01448 -0.05215 -0.03217 0.01003 -0.00120 166 3PX 0.00699 -0.01061 -0.03137 0.02086 0.04128 167 3PY 0.00564 0.00657 0.02008 -0.01409 -0.02974 168 3PZ 0.00083 -0.05253 -0.08472 -0.00677 0.00660 169 4XX -0.00013 0.00088 -0.00049 -0.00019 0.00011 170 4YY -0.00074 0.00015 -0.00212 0.00068 0.00223 171 4ZZ -0.00017 0.00490 0.00625 -0.00004 -0.00076 172 4XY -0.00053 0.00129 0.00065 0.00091 -0.00028 173 4XZ -0.00001 -0.00491 -0.00411 0.00087 0.00097 174 4YZ 0.00010 -0.00201 0.00132 -0.00058 -0.00074 175 23 O 1S 0.00031 0.01124 0.00725 0.01282 0.01379 176 2S -0.00054 -0.02518 -0.01492 -0.02690 -0.02820 177 2PX -0.00542 -0.00183 -0.02325 -0.01029 -0.00388 178 2PY -0.00364 -0.01430 -0.03434 0.02051 0.02784 179 2PZ 0.00347 -0.06395 -0.11723 0.05199 0.09371 180 3S -0.00097 -0.05215 -0.03217 -0.06287 -0.05495 181 3PX -0.00252 -0.01061 -0.03136 0.00200 0.01335 182 3PY -0.00270 -0.00658 -0.02009 0.01345 0.01587 183 3PZ 0.00313 -0.05252 -0.08471 0.04015 0.06766 184 4XX -0.00008 0.00088 -0.00049 0.00263 0.00065 185 4YY -0.00034 0.00015 -0.00212 0.00078 0.00208 186 4ZZ 0.00041 0.00490 0.00625 0.00410 0.00237 187 4XY -0.00019 -0.00129 -0.00065 -0.00297 -0.00282 188 4XZ -0.00008 -0.00491 -0.00411 -0.00342 -0.00108 189 4YZ 0.00004 0.00201 -0.00132 0.00327 0.00477 156 157 158 159 160 156 20 H 1S 0.21512 157 2S 0.15898 0.14253 158 21 H 1S 0.00315 0.01187 0.22402 159 2S 0.00886 0.02652 0.19018 0.21158 160 22 O 1S 0.01282 0.01379 0.00801 0.00100 2.07561 161 2S -0.02690 -0.02820 -0.02061 -0.00590 -0.17780 162 2PX -0.01029 -0.00387 0.06403 0.12384 0.00635 163 2PY -0.02051 -0.02784 0.01287 0.03427 -0.03934 164 2PZ 0.05199 0.09372 0.05216 0.13128 -0.01474 165 3S -0.06287 -0.05495 -0.03251 0.00356 -0.24635 166 3PX 0.00200 0.01335 0.05656 0.09830 0.00455 167 3PY -0.01345 -0.01587 0.00786 0.02122 -0.02576 168 3PZ 0.04015 0.06767 0.04856 0.10796 -0.01067 169 4XX 0.00263 0.00065 0.00535 0.00405 -0.01619 170 4YY 0.00078 0.00208 -0.00056 -0.00324 -0.01262 171 4ZZ 0.00410 0.00237 -0.00300 -0.00390 -0.01277 172 4XY 0.00297 0.00282 0.00115 -0.00318 -0.00166 173 4XZ -0.00342 -0.00108 0.00171 0.00188 0.00340 174 4YZ -0.00327 -0.00477 0.00049 -0.00198 0.00109 175 23 O 1S -0.00279 -0.00197 0.00801 0.00100 0.00077 176 2S 0.00879 0.00720 -0.02060 -0.00590 -0.00160 177 2PX 0.02792 0.05717 0.06403 0.12383 0.00910 178 2PY 0.02038 0.04583 -0.01287 -0.03427 0.01112 179 2PZ -0.00863 0.00700 0.05216 0.13128 -0.00309 180 3S 0.01003 -0.00120 -0.03250 0.00356 -0.01102 181 3PX 0.02086 0.04128 0.05656 0.09830 0.01177 182 3PY 0.01408 0.02973 -0.00786 -0.02122 0.00498 183 3PZ -0.00677 0.00661 0.04856 0.10795 -0.00396 184 4XX -0.00019 0.00011 0.00535 0.00405 0.00000 185 4YY 0.00068 0.00223 -0.00056 -0.00325 0.00031 186 4ZZ -0.00004 -0.00076 -0.00300 -0.00390 -0.00004 187 4XY -0.00091 0.00028 -0.00115 0.00318 0.00099 188 4XZ 0.00087 0.00097 0.00171 0.00188 -0.00039 189 4YZ 0.00058 0.00074 -0.00049 0.00198 -0.00056 161 162 163 164 165 161 2S 0.50274 162 2PX -0.01602 0.61891 163 2PY 0.07419 -0.05185 0.66751 164 2PZ 0.02196 0.12921 0.00019 0.74389 165 3S 0.59440 -0.01666 0.21223 0.11216 0.76070 166 3PX -0.01073 0.37209 -0.06150 0.14986 -0.01067 167 3PY 0.04951 -0.05986 0.42595 0.00049 0.13518 168 3PZ 0.01635 0.13509 0.00838 0.49385 0.07656 169 4XX -0.00080 0.00624 0.00495 0.00255 -0.00067 170 4YY -0.00841 0.00036 -0.04101 0.00096 -0.01783 171 4ZZ -0.00781 -0.00492 0.00627 -0.01861 -0.01080 172 4XY 0.00377 -0.02715 0.00460 -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 -0.00309 -0.01101 176 2S 0.00452 -0.01813 0.02883 0.00328 0.02308 177 2PX -0.01813 0.00973 0.00656 0.01635 -0.07521 178 2PY -0.02882 -0.00655 0.13503 -0.00429 -0.06164 179 2PZ 0.00329 0.01636 0.00428 -0.01313 0.01885 180 3S 0.02308 -0.07519 0.06164 0.01886 0.06982 181 3PX -0.02562 0.02101 0.00494 0.01557 -0.06315 182 3PY -0.01321 -0.01229 0.10395 -0.00627 -0.03227 183 3PZ 0.00692 0.01000 0.00410 -0.01052 0.01403 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 0.00079 -0.00135 0.00033 187 4XY -0.00234 0.00159 0.00245 0.00155 -0.00364 188 4XZ 0.00093 0.00036 -0.00260 0.00269 0.00163 189 4YZ 0.00137 0.00055 -0.00314 -0.00084 0.00165 166 167 168 169 170 166 3PX 0.23554 167 3PY -0.05354 0.27450 168 3PZ 0.12926 0.00432 0.33563 169 4XX 0.00334 0.00251 0.00185 0.00074 170 4YY 0.00225 -0.02579 -0.00021 -0.00028 0.00293 171 4ZZ -0.00471 0.00415 -0.01188 0.00002 -0.00029 172 4XY -0.01606 0.00408 -0.00536 -0.00009 -0.00013 173 4XZ -0.00439 0.00133 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 -0.00396 0.00000 0.00031 176 2S -0.02562 0.01321 0.00692 0.00009 -0.00108 177 2PX 0.02100 0.01230 0.01000 0.00255 -0.00115 178 2PY -0.00494 0.10394 -0.00411 -0.00359 0.00255 179 2PZ 0.01557 0.00627 -0.01052 -0.00261 -0.00063 180 3S -0.06314 0.03228 0.01404 0.00030 -0.00505 181 3PX 0.02451 0.00922 0.01261 0.00108 -0.00019 182 3PY -0.00922 0.07744 -0.00649 -0.00177 0.00042 183 3PZ 0.01261 0.00649 -0.00574 -0.00182 -0.00090 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 -0.17780 177 2PX 0.00203 -0.00159 0.00036 -0.00055 0.00635 178 2PY -0.00079 0.00245 0.00260 -0.00314 0.03934 179 2PZ -0.00134 -0.00155 0.00269 0.00084 -0.01474 180 3S 0.00033 0.00364 0.00163 -0.00165 -0.24635 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 -0.01067 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 -0.01602 0.61891 178 2PY -0.07419 0.05186 0.66750 179 2PZ 0.02197 0.12920 -0.00019 0.74388 180 3S 0.59441 -0.01666 -0.21223 0.11217 0.76071 181 3PX -0.01074 0.37209 0.06151 0.14985 -0.01067 182 3PY -0.04951 0.05986 0.42594 -0.00049 -0.13517 183 3PZ 0.01635 0.13508 -0.00838 0.49384 0.07657 184 4XX -0.00080 0.00624 -0.00495 0.00255 -0.00067 185 4YY -0.00841 0.00035 0.04101 0.00096 -0.01783 186 4ZZ -0.00781 -0.00492 -0.00627 -0.01861 -0.01080 187 4XY -0.00377 0.02715 0.00460 0.00501 -0.00352 188 4XZ -0.00727 -0.00844 -0.00122 0.00375 -0.00700 189 4YZ 0.00217 0.00342 -0.00832 0.02954 0.00677 181 182 183 184 185 181 3PX 0.23555 182 3PY 0.05354 0.27450 183 3PZ 0.12925 -0.00432 0.33562 184 4XX 0.00334 -0.00251 0.00185 0.00074 185 4YY 0.00225 0.02579 -0.00021 -0.00028 0.00293 186 4ZZ -0.00471 -0.00415 -0.01188 0.00002 -0.00029 187 4XY 0.01606 0.00408 0.00536 0.00009 0.00013 188 4XZ -0.00439 -0.00133 0.00179 -0.00011 0.00005 189 4YZ 0.00422 -0.00517 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 2.05282 2 2S -0.01370 0.32755 3 2PX 0.00000 0.00000 0.35516 4 2PY 0.00000 0.00000 0.00000 0.41443 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40211 6 3S -0.02917 0.19680 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12496 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07776 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06992 10 4XX -0.00098 -0.00926 0.00000 0.00000 0.00000 11 4YY -0.00134 -0.00220 0.00000 0.00000 0.00000 12 4ZZ -0.00141 -0.00118 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00046 0.00000 -0.00253 0.00000 17 2S -0.00046 0.00935 0.00000 0.03966 0.00000 18 2PX 0.00000 0.00000 0.01518 0.00000 0.00000 19 2PY -0.00253 0.03966 0.00000 0.09673 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00347 21 3S -0.00031 0.01098 0.00000 0.03106 0.00000 22 3PX 0.00000 0.00000 0.02443 0.00000 0.00000 23 3PY -0.00167 0.02306 0.00000 0.01798 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.01021 25 4XX 0.00000 -0.00038 0.00000 -0.00084 0.00000 26 4YY -0.00026 0.00361 0.00000 0.00229 0.00000 27 4ZZ 0.00000 -0.00051 0.00000 -0.00133 0.00000 28 4XY 0.00000 0.00000 0.00204 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 0.00201 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00002 -0.00030 -0.00005 33 2PX 0.00000 0.00000 -0.00004 0.00000 -0.00001 34 2PY 0.00000 -0.00024 -0.00002 -0.00052 -0.00005 35 2PZ 0.00000 -0.00016 -0.00002 -0.00036 -0.00005 36 3S 0.00005 -0.00115 -0.00026 -0.00152 -0.00166 37 3PX 0.00000 -0.00001 -0.00115 -0.00027 -0.00016 38 3PY 0.00007 -0.00138 -0.00035 0.00058 -0.00015 39 3PZ 0.00007 -0.00140 -0.00034 -0.00242 -0.00021 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00003 0.00000 0.00014 0.00001 42 4ZZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 43 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00000 0.00009 0.00000 46 4 C 1S 0.00000 0.00000 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 -0.00001 0.00000 49 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 50 2PZ 0.00000 -0.00001 -0.00001 -0.00002 0.00000 51 3S 0.00002 -0.00042 -0.00012 -0.00033 -0.00038 52 3PX 0.00001 -0.00016 -0.00001 -0.00039 0.00004 53 3PY 0.00001 -0.00023 0.00041 0.00008 -0.00088 54 3PZ 0.00001 -0.00023 0.00000 -0.00044 -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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00014 63 2PX 0.00000 -0.00006 0.00004 0.00000 -0.00026 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00018 -0.00015 0.00000 -0.00039 66 3S 0.00004 -0.00071 -0.00205 0.00001 -0.00159 67 3PX 0.00004 -0.00086 0.00011 0.00003 -0.00298 68 3PY 0.00000 0.00003 0.00004 0.00013 0.00007 69 3PZ 0.00012 -0.00201 -0.00037 -0.00001 -0.00290 70 4XX 0.00000 0.00000 -0.00001 0.00000 0.00001 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00002 0.00006 0.00000 0.00004 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00060 -0.00008 -0.00064 -0.00230 77 2S -0.00055 0.01175 0.00109 0.00958 0.03309 78 2PX -0.00010 0.00159 0.01557 0.00035 0.00939 79 2PY -0.00069 0.00980 -0.00035 -0.00036 0.02654 80 2PZ -0.00217 0.03226 0.01190 0.02710 0.03730 81 3S -0.00073 0.01369 0.00012 0.00627 0.03439 82 3PX 0.00003 -0.00012 0.02857 -0.00001 0.00427 83 3PY -0.00067 0.00769 -0.00075 -0.00083 0.01065 84 3PZ -0.00155 0.01811 0.00651 0.01220 0.00354 85 4XX 0.00001 -0.00053 0.00006 -0.00020 -0.00091 86 4YY 0.00002 -0.00045 -0.00001 -0.00025 -0.00035 87 4ZZ -0.00014 0.00189 0.00050 0.00199 -0.00092 88 4XY -0.00001 0.00009 0.00029 0.00000 0.00026 89 4XZ -0.00002 0.00017 0.00134 0.00012 0.00019 90 4YZ -0.00013 0.00141 0.00027 -0.00004 0.00193 91 7 H 1S -0.00201 0.03151 0.01631 0.02419 0.05811 92 2S -0.00121 0.01248 0.01124 0.01527 0.03818 93 8 H 1S 0.00000 -0.00017 -0.00001 -0.00057 -0.00013 94 2S 0.00019 -0.00255 -0.00037 -0.00816 -0.00201 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00013 0.00000 0.00052 0.00003 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00010 -0.00001 -0.00002 99 11 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 100 2S 0.00000 -0.00004 -0.00059 0.00000 0.00019 101 12 H 1S 0.00000 -0.00019 0.00000 -0.00048 -0.00026 102 2S 0.00019 -0.00279 0.00008 -0.00661 -0.00295 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00014 0.00018 0.00002 0.00021 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00023 0.00000 0.00003 114 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 115 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 -0.00001 0.00000 -0.00001 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 127 3S 0.00000 -0.00015 -0.00017 -0.00004 -0.00040 128 3PX 0.00000 0.00000 -0.00053 -0.00022 -0.00056 129 3PY 0.00000 -0.00010 0.00037 0.00003 0.00002 130 3PZ 0.00000 -0.00019 -0.00080 -0.00008 -0.00077 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 139 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00004 142 3S 0.00001 0.00008 -0.00034 0.00000 0.00017 143 3PX 0.00002 -0.00065 -0.00035 0.00000 -0.00158 144 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00001 145 3PZ 0.00004 -0.00032 -0.00045 0.00000 0.00009 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00004 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00002 0.00001 0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00003 -0.00008 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 0.00000 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 -0.00002 -0.00015 0.00000 -0.00006 166 3PX 0.00000 -0.00007 -0.00015 0.00000 -0.00006 167 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 168 3PZ 0.00000 -0.00004 -0.00005 -0.00001 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 0.00003 0.00000 0.00001 182 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00003 0.00000 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 6 7 8 9 10 6 3S 0.23666 7 3PX 0.00000 0.14682 8 3PY 0.00000 0.00000 0.05806 9 3PZ 0.00000 0.00000 0.00000 0.05819 10 4XX -0.00540 0.00000 0.00000 0.00000 0.00073 11 4YY -0.00177 0.00000 0.00000 0.00000 0.00004 12 4ZZ 0.00010 0.00000 0.00000 0.00000 0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00031 0.00000 -0.00167 0.00000 0.00000 17 2S 0.01099 0.00000 0.02306 0.00000 -0.00038 18 2PX 0.00000 0.02443 0.00000 0.00000 0.00000 19 2PY 0.03106 0.00000 0.01798 0.00000 -0.00084 20 2PZ 0.00000 0.00000 0.00000 0.01021 0.00000 21 3S -0.00467 0.00000 0.01031 0.00000 -0.00083 22 3PX 0.00000 0.04128 0.00000 0.00000 0.00000 23 3PY 0.01031 0.00000 0.00190 0.00000 -0.00069 24 3PZ 0.00000 0.00000 0.00000 0.01004 0.00000 25 4XX -0.00083 0.00000 -0.00069 0.00000 0.00002 26 4YY 0.00381 0.00000 0.00115 0.00000 -0.00006 27 4ZZ -0.00199 0.00000 -0.00204 0.00000 0.00001 28 4XY 0.00000 0.00130 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 0.00046 0.00000 31 3 C 1S -0.00001 0.00000 0.00010 -0.00009 0.00000 32 2S -0.00108 -0.00010 -0.00226 0.00033 0.00000 33 2PX -0.00004 -0.00102 -0.00028 -0.00020 0.00000 34 2PY -0.00519 0.00000 -0.00558 0.00027 0.00000 35 2PZ 0.00148 0.00004 0.00101 0.00049 0.00000 36 3S -0.00123 -0.00022 -0.00338 -0.00104 0.00003 37 3PX -0.00079 -0.00494 -0.00136 -0.00076 0.00001 38 3PY -0.00657 -0.00034 -0.00205 0.00089 0.00000 39 3PZ 0.00329 -0.00048 0.00197 -0.00058 -0.00001 40 4XX -0.00007 0.00000 -0.00017 -0.00006 0.00000 41 4YY 0.00044 -0.00002 0.00071 0.00000 0.00000 42 4ZZ -0.00011 0.00003 -0.00016 0.00000 0.00000 43 4XY 0.00000 0.00005 0.00000 0.00001 0.00000 44 4XZ -0.00002 0.00010 -0.00001 0.00000 0.00000 45 4YZ 0.00013 0.00000 0.00016 0.00002 0.00000 46 4 C 1S 0.00002 0.00001 0.00001 0.00001 0.00000 47 2S -0.00038 -0.00025 -0.00015 -0.00013 0.00000 48 2PX -0.00067 -0.00013 -0.00021 -0.00049 0.00000 49 2PY -0.00021 0.00023 0.00009 -0.00050 0.00000 50 2PZ -0.00082 -0.00037 -0.00079 -0.00015 0.00000 51 3S -0.00472 -0.00083 -0.00209 -0.00150 0.00002 52 3PX -0.00270 0.00002 -0.00093 -0.00135 0.00000 53 3PY -0.00122 0.00171 -0.00003 -0.00233 0.00000 54 3PZ -0.00311 -0.00033 -0.00223 -0.00045 0.00002 55 4XX -0.00001 0.00002 -0.00005 -0.00002 0.00000 56 4YY 0.00001 -0.00003 0.00003 -0.00001 0.00000 57 4ZZ 0.00003 -0.00001 0.00002 0.00006 0.00000 58 4XY 0.00001 0.00000 0.00000 0.00002 0.00000 59 4XZ -0.00003 0.00000 -0.00002 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00002 -0.00001 0.00000 61 5 C 1S 0.00002 0.00006 0.00000 0.00005 0.00000 62 2S -0.00047 -0.00094 -0.00004 -0.00079 0.00000 63 2PX 0.00037 0.00033 -0.00004 0.00003 0.00000 64 2PY -0.00002 0.00002 0.00017 -0.00003 0.00000 65 2PZ -0.00145 -0.00148 -0.00017 -0.00112 0.00001 66 3S 0.00196 -0.00722 -0.00019 0.00182 0.00005 67 3PX 0.00125 -0.00006 -0.00003 -0.00127 0.00003 68 3PY 0.00007 0.00010 0.00106 0.00000 0.00000 69 3PZ -0.00137 -0.00113 -0.00025 -0.00149 0.00014 70 4XX -0.00003 -0.00023 -0.00001 0.00016 0.00000 71 4YY -0.00007 0.00001 0.00000 -0.00010 0.00000 72 4ZZ 0.00018 0.00049 0.00002 0.00005 0.00000 73 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 74 4XZ 0.00002 0.00000 0.00000 0.00008 0.00000 75 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 76 6 C 1S 0.00057 0.00019 -0.00040 -0.00061 0.00001 77 2S 0.00548 -0.00087 0.00362 0.01568 -0.00036 78 2PX 0.00072 0.02580 -0.00025 0.00447 0.00004 79 2PY 0.01080 -0.00098 0.00130 0.00875 -0.00019 80 2PZ 0.01332 0.00536 0.01498 0.00074 -0.00062 81 3S -0.01158 -0.00246 0.00205 0.01608 -0.00084 82 3PX 0.00067 0.04679 -0.00111 0.00457 -0.00011 83 3PY 0.00480 -0.00117 0.00079 0.00413 -0.00027 84 3PZ 0.00210 0.00505 0.01102 0.00065 -0.00018 85 4XX -0.00040 -0.00018 -0.00046 -0.00021 0.00002 86 4YY -0.00145 -0.00002 -0.00041 -0.00028 0.00000 87 4ZZ 0.00253 0.00049 0.00106 -0.00076 -0.00002 88 4XY 0.00003 0.00021 -0.00001 0.00004 0.00000 89 4XZ 0.00004 0.00103 -0.00002 0.00003 0.00000 90 4YZ 0.00037 0.00002 -0.00001 0.00005 -0.00004 91 7 H 1S 0.04222 0.00789 0.00986 0.02403 -0.00036 92 2S 0.03625 0.00865 0.00742 0.01857 0.00032 93 8 H 1S -0.00414 0.00006 -0.00333 0.00017 0.00000 94 2S -0.01645 -0.00017 -0.01333 0.00033 0.00010 95 9 H 1S 0.00014 0.00000 0.00034 -0.00001 0.00000 96 2S 0.00203 -0.00002 0.00381 0.00011 0.00000 97 10 H 1S 0.00004 0.00007 -0.00002 0.00004 0.00000 98 2S 0.00062 0.00138 -0.00036 -0.00003 0.00000 99 11 H 1S -0.00013 -0.00083 -0.00001 0.00002 0.00000 100 2S -0.00096 -0.00342 -0.00002 0.00000 0.00000 101 12 H 1S -0.00397 0.00003 -0.00003 -0.00158 0.00000 102 2S -0.01341 0.00028 -0.00224 -0.00516 0.00000 103 13 H 1S 0.00005 0.00007 0.00004 0.00006 0.00000 104 2S 0.00085 0.00129 0.00040 0.00019 0.00000 105 14 H 1S 0.00001 0.00000 0.00002 0.00001 0.00000 106 2S 0.00032 0.00000 0.00031 0.00023 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00007 0.00000 -0.00001 0.00000 109 2PX 0.00000 -0.00005 0.00000 -0.00001 0.00000 110 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 111 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 112 3S 0.00002 -0.00040 -0.00002 -0.00009 0.00000 113 3PX 0.00002 0.00174 0.00003 0.00031 0.00000 114 3PY 0.00003 0.00024 -0.00004 0.00005 0.00000 115 3PZ 0.00003 0.00002 0.00002 0.00000 0.00000 116 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 123 2S 0.00000 -0.00029 -0.00003 -0.00023 0.00000 124 2PX -0.00010 -0.00048 -0.00026 -0.00085 0.00000 125 2PY -0.00008 0.00014 0.00002 0.00001 0.00000 126 2PZ -0.00011 -0.00123 -0.00039 -0.00084 0.00000 127 3S -0.00079 -0.00156 -0.00041 -0.00183 0.00000 128 3PX -0.00069 -0.00149 -0.00149 -0.00411 0.00000 129 3PY -0.00029 0.00180 0.00008 0.00119 0.00000 130 3PZ -0.00045 -0.00467 -0.00119 -0.00299 0.00001 131 4XX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 132 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 133 4ZZ 0.00001 0.00006 0.00001 0.00005 0.00000 134 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 136 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 137 17 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 138 2S -0.00003 -0.00059 0.00000 -0.00062 0.00000 139 2PX 0.00036 -0.00051 0.00000 -0.00031 0.00000 140 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 141 2PZ 0.00011 -0.00063 0.00000 -0.00069 0.00000 142 3S 0.00047 -0.00225 0.00000 -0.00168 0.00000 143 3PX 0.00174 -0.00124 0.00000 -0.00234 0.00000 144 3PY 0.00000 0.00000 -0.00020 -0.00001 0.00000 145 3PZ 0.00066 -0.00274 0.00000 -0.00122 -0.00003 146 4XX -0.00004 0.00004 0.00000 -0.00005 0.00000 147 4YY 0.00000 -0.00003 0.00000 -0.00002 0.00000 148 4ZZ 0.00007 0.00008 0.00000 0.00014 0.00000 149 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 150 4XZ 0.00000 0.00008 0.00000 0.00008 0.00000 151 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 152 18 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 153 2S -0.00022 0.00020 -0.00001 -0.00002 0.00000 154 19 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 155 2S 0.00014 0.00029 0.00024 0.00042 0.00000 156 20 H 1S 0.00002 -0.00006 0.00002 -0.00001 0.00000 157 2S 0.00022 -0.00057 0.00020 -0.00001 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00001 0.00011 0.00000 0.00004 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S -0.00004 -0.00009 0.00000 -0.00004 0.00000 162 2PX 0.00012 -0.00009 -0.00001 0.00012 0.00000 163 2PY 0.00000 -0.00003 -0.00001 -0.00001 0.00000 164 2PZ 0.00015 0.00008 -0.00003 0.00015 0.00000 165 3S -0.00009 -0.00141 -0.00002 -0.00037 0.00000 166 3PX 0.00108 0.00001 -0.00010 0.00099 0.00001 167 3PY 0.00004 -0.00038 -0.00009 -0.00013 0.00000 168 3PZ 0.00114 0.00081 -0.00014 0.00065 0.00001 169 4XX 0.00001 0.00001 0.00000 0.00001 0.00000 170 4YY 0.00000 -0.00003 0.00000 -0.00001 0.00000 171 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00004 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 0.00001 0.00001 0.00000 0.00001 0.00000 177 2PX 0.00001 0.00006 0.00001 0.00004 0.00000 178 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 179 2PZ -0.00001 0.00007 0.00000 0.00001 0.00000 180 3S 0.00005 -0.00003 0.00000 0.00006 0.00000 181 3PX 0.00010 0.00072 0.00007 0.00040 0.00000 182 3PY 0.00009 -0.00021 -0.00002 0.00002 0.00000 183 3PZ -0.00006 0.00090 0.00005 0.00010 0.00000 184 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00001 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 11 12 13 14 15 11 4YY 0.00115 12 4ZZ -0.00018 0.00110 13 4XY 0.00000 0.00000 0.00077 14 4XZ 0.00000 0.00000 0.00000 0.00070 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 16 2 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 17 2S 0.00361 -0.00051 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00204 0.00000 0.00000 19 2PY 0.00229 -0.00133 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00201 21 3S 0.00381 -0.00199 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00130 0.00000 0.00000 23 3PY 0.00115 -0.00204 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00046 25 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 26 4YY -0.00007 -0.00001 0.00000 0.00000 0.00000 27 4ZZ -0.00001 0.00002 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00009 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 -0.00025 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00000 0.00000 0.00003 33 2PX 0.00001 0.00000 0.00002 0.00000 0.00001 34 2PY 0.00006 0.00000 0.00000 0.00000 0.00008 35 2PZ 0.00003 0.00001 0.00001 0.00000 0.00003 36 3S 0.00012 0.00003 0.00000 0.00000 0.00022 37 3PX 0.00003 -0.00003 0.00022 -0.00004 0.00003 38 3PY 0.00017 0.00007 -0.00001 0.00000 0.00021 39 3PZ -0.00003 0.00011 0.00006 0.00000 0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 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 0.00003 -0.00003 -0.00002 0.00001 -0.00001 52 3PX -0.00001 0.00002 0.00000 0.00000 -0.00002 53 3PY 0.00004 -0.00006 0.00000 -0.00001 0.00000 54 3PZ -0.00001 -0.00001 0.00000 0.00001 -0.00002 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00001 0.00000 63 2PX 0.00000 0.00003 0.00000 0.00002 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00004 0.00000 0.00004 0.00000 66 3S -0.00012 0.00023 0.00000 0.00007 -0.00001 67 3PX -0.00008 0.00023 0.00000 0.00004 -0.00001 68 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 69 3PZ -0.00013 0.00024 0.00000 0.00016 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 -0.00012 -0.00001 -0.00002 -0.00014 77 2S -0.00045 0.00170 0.00010 0.00017 0.00145 78 2PX -0.00002 0.00041 0.00035 0.00110 0.00028 79 2PY -0.00027 0.00200 0.00000 0.00021 -0.00003 80 2PZ -0.00070 -0.00077 0.00029 0.00021 0.00176 81 3S -0.00065 0.00204 0.00005 0.00000 0.00074 82 3PX -0.00014 0.00052 0.00034 0.00069 0.00003 83 3PY -0.00054 0.00077 0.00000 0.00000 0.00005 84 3PZ -0.00048 -0.00084 0.00009 0.00003 0.00010 85 4XX -0.00001 0.00001 0.00000 0.00000 -0.00005 86 4YY 0.00004 -0.00017 0.00000 -0.00004 0.00001 87 4ZZ -0.00012 0.00004 -0.00002 0.00005 -0.00009 88 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 89 4XZ -0.00002 0.00004 -0.00001 -0.00003 -0.00003 90 4YZ 0.00000 -0.00008 0.00000 -0.00001 0.00002 91 7 H 1S -0.00081 0.00181 0.00071 0.00150 0.00268 92 2S -0.00130 0.00240 0.00016 0.00026 0.00061 93 8 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 94 2S -0.00017 0.00015 0.00009 0.00000 0.00029 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 101 12 H 1S 0.00009 -0.00003 0.00000 0.00000 0.00006 102 2S 0.00098 -0.00058 0.00001 -0.00001 0.00016 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 0.00000 0.00000 0.00000 0.00001 128 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 129 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00001 0.00000 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 142 3S -0.00002 0.00006 0.00000 0.00002 0.00000 143 3PX -0.00003 0.00014 0.00000 0.00005 0.00000 144 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 145 3PZ -0.00004 0.00012 0.00000 0.00010 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 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 0.00000 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 -0.00002 0.00000 -0.00001 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 -0.00001 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 16 17 18 19 20 16 2 C 1S 2.05282 17 2S -0.01370 0.32755 18 2PX 0.00000 0.00000 0.35515 19 2PY 0.00000 0.00000 0.00000 0.41443 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40211 21 3S -0.02917 0.19680 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.12496 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07776 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.06992 25 4XX -0.00098 -0.00926 0.00000 0.00000 0.00000 26 4YY -0.00134 -0.00220 0.00000 0.00000 0.00000 27 4ZZ -0.00141 -0.00118 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 -0.00060 -0.00008 -0.00064 -0.00230 32 2S -0.00055 0.01175 0.00109 0.00958 0.03309 33 2PX -0.00010 0.00159 0.01557 0.00035 0.00939 34 2PY -0.00069 0.00979 -0.00035 -0.00036 0.02653 35 2PZ -0.00217 0.03226 0.01191 0.02709 0.03732 36 3S -0.00073 0.01370 0.00012 0.00626 0.03439 37 3PX 0.00003 -0.00012 0.02858 -0.00001 0.00427 38 3PY -0.00067 0.00768 -0.00075 -0.00083 0.01065 39 3PZ -0.00155 0.01812 0.00651 0.01220 0.00354 40 4XX 0.00001 -0.00053 0.00006 -0.00020 -0.00091 41 4YY 0.00002 -0.00046 -0.00001 -0.00025 -0.00035 42 4ZZ -0.00014 0.00189 0.00050 0.00199 -0.00092 43 4XY -0.00001 0.00009 0.00029 0.00000 0.00026 44 4XZ -0.00002 0.00017 0.00134 0.00012 0.00019 45 4YZ -0.00013 0.00141 0.00027 -0.00004 0.00193 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00014 48 2PX 0.00000 -0.00006 0.00004 0.00000 -0.00026 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 -0.00018 -0.00015 0.00000 -0.00039 51 3S 0.00004 -0.00071 -0.00205 0.00001 -0.00159 52 3PX 0.00004 -0.00086 0.00011 0.00003 -0.00298 53 3PY 0.00000 0.00003 0.00004 0.00013 0.00007 54 3PZ 0.00012 -0.00201 -0.00037 -0.00001 -0.00290 55 4XX 0.00000 0.00000 -0.00001 0.00000 0.00001 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00002 0.00006 0.00000 0.00004 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 64 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 65 2PZ 0.00000 -0.00001 -0.00001 -0.00002 0.00000 66 3S 0.00002 -0.00042 -0.00012 -0.00033 -0.00038 67 3PX 0.00001 -0.00016 -0.00001 -0.00039 0.00004 68 3PY 0.00001 -0.00023 0.00041 0.00008 -0.00088 69 3PZ 0.00001 -0.00023 0.00000 -0.00044 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 -0.00002 -0.00030 -0.00005 78 2PX 0.00000 0.00000 -0.00004 0.00000 -0.00001 79 2PY 0.00000 -0.00024 -0.00002 -0.00052 -0.00005 80 2PZ 0.00000 -0.00016 -0.00002 -0.00036 -0.00005 81 3S 0.00005 -0.00115 -0.00026 -0.00152 -0.00166 82 3PX 0.00000 -0.00001 -0.00115 -0.00027 -0.00016 83 3PY 0.00007 -0.00138 -0.00035 0.00058 -0.00015 84 3PZ 0.00007 -0.00140 -0.00034 -0.00242 -0.00021 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00003 0.00000 0.00014 0.00001 87 4ZZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 88 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 90 4YZ 0.00000 0.00001 0.00000 0.00009 0.00000 91 7 H 1S 0.00000 -0.00017 -0.00001 -0.00057 -0.00013 92 2S 0.00019 -0.00255 -0.00037 -0.00815 -0.00201 93 8 H 1S -0.00201 0.03151 0.01630 0.02421 0.05811 94 2S -0.00121 0.01248 0.01123 0.01528 0.03818 95 9 H 1S 0.00000 -0.00019 0.00000 -0.00048 -0.00026 96 2S 0.00019 -0.00279 0.00008 -0.00661 -0.00295 97 10 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 98 2S 0.00000 -0.00004 -0.00059 0.00000 0.00019 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00001 0.00010 -0.00001 -0.00002 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00000 0.00052 0.00003 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00014 0.00018 0.00002 0.00021 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00023 0.00000 0.00003 114 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 115 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 -0.00001 0.00000 -0.00002 124 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00004 127 3S 0.00001 0.00008 -0.00033 0.00000 0.00017 128 3PX 0.00002 -0.00065 -0.00035 0.00000 -0.00157 129 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00001 130 3PZ 0.00004 -0.00032 -0.00045 0.00000 0.00009 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 0.00001 0.00000 0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 142 3S 0.00000 -0.00015 -0.00017 -0.00004 -0.00040 143 3PX 0.00000 0.00000 -0.00053 -0.00022 -0.00056 144 3PY 0.00000 -0.00010 0.00037 0.00003 0.00002 145 3PZ 0.00000 -0.00019 -0.00080 -0.00008 -0.00077 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00004 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00003 -0.00008 0.00000 0.00002 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00002 0.00001 0.00001 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 0.00000 0.00000 0.00003 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 0.00001 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 0.00000 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 -0.00002 -0.00015 0.00000 -0.00006 181 3PX 0.00000 -0.00007 -0.00015 0.00000 -0.00006 182 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 183 3PZ 0.00000 -0.00004 -0.00005 -0.00001 0.00002 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 0.23665 22 3PX 0.00000 0.14682 23 3PY 0.00000 0.00000 0.05806 24 3PZ 0.00000 0.00000 0.00000 0.05819 25 4XX -0.00540 0.00000 0.00000 0.00000 0.00073 26 4YY -0.00177 0.00000 0.00000 0.00000 0.00004 27 4ZZ 0.00010 0.00000 0.00000 0.00000 0.00008 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 0.00057 0.00019 -0.00040 -0.00061 0.00001 32 2S 0.00549 -0.00087 0.00362 0.01568 -0.00036 33 2PX 0.00073 0.02581 -0.00025 0.00448 0.00004 34 2PY 0.01080 -0.00098 0.00130 0.00875 -0.00019 35 2PZ 0.01333 0.00536 0.01498 0.00074 -0.00062 36 3S -0.01156 -0.00246 0.00205 0.01608 -0.00084 37 3PX 0.00067 0.04680 -0.00111 0.00457 -0.00011 38 3PY 0.00480 -0.00117 0.00079 0.00413 -0.00027 39 3PZ 0.00210 0.00505 0.01101 0.00065 -0.00018 40 4XX -0.00040 -0.00018 -0.00046 -0.00021 0.00002 41 4YY -0.00145 -0.00002 -0.00041 -0.00028 0.00000 42 4ZZ 0.00253 0.00049 0.00106 -0.00076 -0.00002 43 4XY 0.00003 0.00021 -0.00001 0.00004 0.00000 44 4XZ 0.00004 0.00103 -0.00002 0.00003 0.00000 45 4YZ 0.00037 0.00002 -0.00001 0.00005 -0.00004 46 4 C 1S 0.00002 0.00006 0.00000 0.00005 0.00000 47 2S -0.00047 -0.00094 -0.00004 -0.00079 0.00000 48 2PX 0.00037 0.00032 -0.00004 0.00003 0.00000 49 2PY -0.00002 0.00002 0.00017 -0.00003 0.00000 50 2PZ -0.00145 -0.00148 -0.00017 -0.00112 0.00001 51 3S 0.00196 -0.00722 -0.00019 0.00182 0.00005 52 3PX 0.00125 -0.00006 -0.00003 -0.00127 0.00003 53 3PY 0.00007 0.00009 0.00106 0.00000 0.00000 54 3PZ -0.00137 -0.00113 -0.00025 -0.00149 0.00014 55 4XX -0.00003 -0.00023 -0.00001 0.00016 0.00000 56 4YY -0.00007 0.00001 0.00000 -0.00010 0.00000 57 4ZZ 0.00018 0.00049 0.00002 0.00005 0.00000 58 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 59 4XZ 0.00002 0.00000 0.00000 0.00008 0.00000 60 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 61 5 C 1S 0.00002 0.00001 0.00001 0.00001 0.00000 62 2S -0.00038 -0.00025 -0.00015 -0.00013 0.00000 63 2PX -0.00067 -0.00013 -0.00021 -0.00049 0.00000 64 2PY -0.00021 0.00023 0.00009 -0.00050 0.00000 65 2PZ -0.00082 -0.00037 -0.00079 -0.00015 0.00000 66 3S -0.00472 -0.00083 -0.00209 -0.00150 0.00002 67 3PX -0.00270 0.00002 -0.00093 -0.00135 0.00000 68 3PY -0.00122 0.00171 -0.00003 -0.00233 0.00000 69 3PZ -0.00310 -0.00033 -0.00223 -0.00045 0.00002 70 4XX -0.00001 0.00002 -0.00005 -0.00002 0.00000 71 4YY 0.00001 -0.00003 0.00003 -0.00001 0.00000 72 4ZZ 0.00003 -0.00001 0.00002 0.00006 0.00000 73 4XY 0.00001 0.00001 0.00000 0.00002 0.00000 74 4XZ -0.00003 0.00000 -0.00002 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00002 -0.00001 0.00000 76 6 C 1S -0.00001 0.00000 0.00010 -0.00009 0.00000 77 2S -0.00108 -0.00010 -0.00226 0.00033 0.00000 78 2PX -0.00004 -0.00102 -0.00028 -0.00020 0.00000 79 2PY -0.00519 0.00000 -0.00558 0.00027 0.00000 80 2PZ 0.00148 0.00004 0.00101 0.00049 0.00000 81 3S -0.00123 -0.00022 -0.00338 -0.00104 0.00003 82 3PX -0.00079 -0.00494 -0.00136 -0.00076 0.00001 83 3PY -0.00657 -0.00034 -0.00205 0.00089 0.00000 84 3PZ 0.00329 -0.00048 0.00197 -0.00058 -0.00001 85 4XX -0.00007 0.00000 -0.00017 -0.00006 0.00000 86 4YY 0.00044 -0.00002 0.00071 0.00000 0.00000 87 4ZZ -0.00011 0.00003 -0.00016 0.00000 0.00000 88 4XY 0.00000 0.00005 0.00000 0.00001 0.00000 89 4XZ -0.00002 0.00010 -0.00001 0.00000 0.00000 90 4YZ 0.00013 0.00000 0.00016 0.00002 0.00000 91 7 H 1S -0.00414 0.00006 -0.00333 0.00017 0.00000 92 2S -0.01645 -0.00018 -0.01333 0.00033 0.00010 93 8 H 1S 0.04222 0.00788 0.00986 0.02403 -0.00036 94 2S 0.03625 0.00864 0.00743 0.01856 0.00032 95 9 H 1S -0.00397 0.00003 -0.00003 -0.00158 0.00000 96 2S -0.01341 0.00029 -0.00224 -0.00516 0.00000 97 10 H 1S -0.00013 -0.00083 -0.00001 0.00002 0.00000 98 2S -0.00096 -0.00342 -0.00002 0.00000 0.00000 99 11 H 1S 0.00004 0.00007 -0.00002 0.00004 0.00000 100 2S 0.00062 0.00139 -0.00036 -0.00003 0.00000 101 12 H 1S 0.00014 0.00000 0.00034 -0.00001 0.00000 102 2S 0.00203 -0.00002 0.00381 0.00011 0.00000 103 13 H 1S 0.00001 0.00000 0.00002 0.00001 0.00000 104 2S 0.00032 0.00000 0.00031 0.00023 0.00000 105 14 H 1S 0.00005 0.00007 0.00004 0.00006 0.00000 106 2S 0.00085 0.00129 0.00040 0.00019 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00007 0.00000 -0.00001 0.00000 109 2PX 0.00000 -0.00005 0.00000 -0.00001 0.00000 110 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 111 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 112 3S 0.00002 -0.00040 -0.00002 -0.00009 0.00000 113 3PX 0.00002 0.00174 0.00003 0.00031 0.00000 114 3PY 0.00003 0.00024 -0.00004 0.00005 0.00000 115 3PZ 0.00003 0.00002 0.00002 0.00000 0.00000 116 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 123 2S -0.00003 -0.00059 0.00000 -0.00062 0.00000 124 2PX 0.00036 -0.00051 0.00000 -0.00031 0.00000 125 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 126 2PZ 0.00011 -0.00063 0.00000 -0.00069 0.00000 127 3S 0.00047 -0.00225 0.00000 -0.00168 0.00000 128 3PX 0.00174 -0.00125 0.00000 -0.00234 0.00000 129 3PY 0.00000 0.00000 -0.00020 -0.00001 0.00000 130 3PZ 0.00066 -0.00273 0.00000 -0.00122 -0.00003 131 4XX -0.00004 0.00004 0.00000 -0.00005 0.00000 132 4YY 0.00000 -0.00003 0.00000 -0.00002 0.00000 133 4ZZ 0.00007 0.00008 0.00000 0.00014 0.00000 134 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 135 4XZ 0.00000 0.00008 0.00000 0.00008 0.00000 136 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 137 17 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 138 2S 0.00000 -0.00029 -0.00003 -0.00023 0.00000 139 2PX -0.00010 -0.00048 -0.00026 -0.00085 0.00000 140 2PY -0.00008 0.00014 0.00002 0.00001 0.00000 141 2PZ -0.00011 -0.00123 -0.00039 -0.00083 0.00000 142 3S -0.00079 -0.00156 -0.00041 -0.00183 0.00000 143 3PX -0.00069 -0.00149 -0.00149 -0.00410 0.00000 144 3PY -0.00029 0.00180 0.00008 0.00119 0.00000 145 3PZ -0.00045 -0.00467 -0.00119 -0.00299 0.00001 146 4XX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 147 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 148 4ZZ 0.00001 0.00006 0.00001 0.00005 0.00000 149 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 150 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 151 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 152 18 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 153 2S -0.00022 0.00020 -0.00001 -0.00002 0.00000 154 19 H 1S 0.00002 -0.00006 0.00002 -0.00001 0.00000 155 2S 0.00022 -0.00057 0.00020 -0.00001 0.00000 156 20 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 157 2S 0.00014 0.00029 0.00024 0.00042 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00001 0.00011 0.00000 0.00004 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00001 0.00001 0.00000 0.00001 0.00000 162 2PX 0.00001 0.00006 0.00001 0.00003 0.00000 163 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 164 2PZ -0.00001 0.00007 0.00000 0.00001 0.00000 165 3S 0.00005 -0.00003 0.00000 0.00006 0.00000 166 3PX 0.00010 0.00072 0.00007 0.00039 0.00000 167 3PY 0.00009 -0.00021 -0.00002 0.00002 0.00000 168 3PZ -0.00006 0.00090 0.00005 0.00010 0.00000 169 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 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 -0.00004 -0.00009 0.00000 -0.00004 0.00000 177 2PX 0.00012 -0.00009 -0.00001 0.00012 0.00000 178 2PY 0.00000 -0.00003 -0.00001 -0.00001 0.00000 179 2PZ 0.00015 0.00008 -0.00003 0.00015 0.00000 180 3S -0.00009 -0.00141 -0.00002 -0.00037 0.00000 181 3PX 0.00108 0.00001 -0.00010 0.00099 0.00001 182 3PY 0.00004 -0.00038 -0.00009 -0.00013 0.00000 183 3PZ 0.00114 0.00081 -0.00014 0.00065 0.00001 184 4XX 0.00001 0.00001 0.00000 0.00001 0.00000 185 4YY 0.00000 -0.00003 0.00000 -0.00001 0.00000 186 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00004 0.00000 0.00001 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00115 27 4ZZ -0.00018 0.00110 28 4XY 0.00000 0.00000 0.00077 29 4XZ 0.00000 0.00000 0.00000 0.00070 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 31 3 C 1S 0.00001 -0.00012 -0.00001 -0.00002 -0.00014 32 2S -0.00045 0.00170 0.00010 0.00017 0.00145 33 2PX -0.00002 0.00041 0.00035 0.00110 0.00028 34 2PY -0.00027 0.00200 0.00000 0.00021 -0.00003 35 2PZ -0.00070 -0.00077 0.00029 0.00021 0.00176 36 3S -0.00065 0.00204 0.00005 0.00000 0.00074 37 3PX -0.00014 0.00052 0.00034 0.00069 0.00003 38 3PY -0.00054 0.00077 0.00000 0.00000 0.00005 39 3PZ -0.00048 -0.00084 0.00009 0.00003 0.00010 40 4XX -0.00001 0.00001 0.00000 0.00000 -0.00005 41 4YY 0.00004 -0.00017 0.00000 -0.00004 0.00001 42 4ZZ -0.00012 0.00004 -0.00002 0.00005 -0.00009 43 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 44 4XZ -0.00002 0.00004 -0.00001 -0.00003 -0.00003 45 4YZ 0.00000 -0.00008 0.00000 -0.00001 0.00002 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00001 0.00000 0.00001 0.00000 48 2PX 0.00000 0.00003 0.00000 0.00002 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00004 0.00000 0.00004 0.00000 51 3S -0.00012 0.00023 0.00000 0.00007 -0.00001 52 3PX -0.00008 0.00023 0.00000 0.00004 -0.00001 53 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 54 3PZ -0.00013 0.00024 0.00000 0.00016 -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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00003 -0.00003 -0.00002 0.00001 -0.00001 67 3PX -0.00001 0.00002 0.00000 0.00000 -0.00002 68 3PY 0.00004 -0.00006 0.00000 -0.00001 0.00000 69 3PZ -0.00001 -0.00001 0.00000 0.00001 -0.00002 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00002 0.00000 0.00000 0.00000 0.00003 78 2PX 0.00001 0.00000 0.00002 0.00000 0.00001 79 2PY 0.00006 0.00000 0.00000 0.00000 0.00008 80 2PZ 0.00003 0.00001 0.00001 0.00000 0.00003 81 3S 0.00012 0.00003 0.00000 0.00000 0.00022 82 3PX 0.00003 -0.00003 0.00022 -0.00004 0.00003 83 3PY 0.00017 0.00007 -0.00001 0.00000 0.00021 84 3PZ -0.00003 0.00011 0.00006 0.00000 0.00003 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 92 2S -0.00017 0.00015 0.00009 0.00000 0.00029 93 8 H 1S -0.00080 0.00180 0.00071 0.00150 0.00268 94 2S -0.00129 0.00240 0.00016 0.00026 0.00061 95 9 H 1S 0.00009 -0.00003 0.00000 0.00000 0.00006 96 2S 0.00098 -0.00058 0.00001 -0.00001 0.00016 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 0.00001 0.00000 0.00001 0.00000 127 3S -0.00002 0.00006 0.00000 0.00002 0.00000 128 3PX -0.00003 0.00014 0.00000 0.00005 0.00000 129 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 130 3PZ -0.00004 0.00012 0.00000 0.00010 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00001 0.00000 0.00000 0.00000 0.00001 143 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 144 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00001 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 -0.00002 0.00000 -0.00001 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 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 31 32 33 34 35 31 3 C 1S 2.05493 32 2S -0.01338 0.32601 33 2PX 0.00000 0.00000 0.34895 34 2PY 0.00000 0.00000 0.00000 0.41139 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39186 36 3S -0.03626 0.23449 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11485 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07561 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09432 40 4XX -0.00092 -0.00901 0.00000 0.00000 0.00000 41 4YY -0.00146 0.00117 0.00000 0.00000 0.00000 42 4ZZ -0.00109 -0.00530 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00020 -0.00048 -0.00024 -0.00060 47 2S -0.00020 0.00515 0.00949 0.00422 0.01170 48 2PX -0.00064 0.01323 0.00745 0.00782 0.02213 49 2PY -0.00019 0.00380 0.00741 -0.00061 0.00603 50 2PZ -0.00062 0.01221 0.01972 0.00705 0.00976 51 3S 0.00028 0.00640 0.00840 0.01039 0.01788 52 3PX -0.00067 0.01063 -0.00107 0.00493 0.01370 53 3PY -0.00022 0.00175 0.00522 0.00043 0.00356 54 3PZ -0.00061 0.01010 0.01285 0.00454 -0.00081 55 4XX -0.00001 0.00020 -0.00058 0.00027 0.00081 56 4YY 0.00000 -0.00018 -0.00015 -0.00006 -0.00016 57 4ZZ -0.00001 0.00030 0.00102 0.00026 -0.00066 58 4XY -0.00003 0.00045 0.00019 0.00003 0.00068 59 4XZ -0.00007 0.00120 0.00038 0.00065 0.00044 60 4YZ -0.00003 0.00043 0.00066 0.00003 0.00025 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00002 -0.00002 -0.00008 -0.00002 63 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 64 2PY 0.00000 -0.00011 -0.00011 -0.00027 -0.00006 65 2PZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 66 3S -0.00001 -0.00053 0.00050 -0.00351 -0.00080 67 3PX 0.00000 -0.00025 0.00003 -0.00004 -0.00033 68 3PY 0.00009 -0.00230 -0.00058 -0.00465 -0.00096 69 3PZ 0.00000 -0.00033 0.00000 -0.00042 0.00003 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00000 0.00002 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00001 0.00001 0.00001 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00002 0.00000 -0.00006 0.00000 78 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 79 2PY 0.00000 -0.00006 0.00000 -0.00019 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 81 3S 0.00007 -0.00081 0.00000 -0.00121 0.00000 82 3PX 0.00000 0.00000 -0.00162 0.00000 0.00000 83 3PY 0.00010 -0.00055 0.00000 0.00107 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00080 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 93 8 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 94 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 95 9 H 1S -0.00197 0.03104 0.00168 0.09663 0.00025 96 2S -0.00122 0.01265 0.00087 0.06397 -0.00001 97 10 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 98 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00006 0.00021 0.00010 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00008 0.00000 0.00015 0.00016 105 14 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 106 2S 0.00018 -0.00271 0.00023 -0.00011 -0.00843 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00002 0.00000 0.00000 113 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 -0.00009 0.00020 0.00001 0.00006 124 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 125 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 126 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 127 3S 0.00014 -0.00004 0.00261 0.00094 -0.00004 128 3PX 0.00009 -0.00126 0.00616 0.00128 0.00484 129 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 130 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 131 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 132 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 133 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 134 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 135 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 136 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 143 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 144 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00025 145 3PZ 0.00000 -0.00029 -0.00014 -0.00013 0.00002 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 155 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00193 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00005 0.00004 0.00005 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 0.29353 37 3PX 0.00000 0.13459 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 -0.00012 -0.00021 -0.00038 -0.00002 47 2S 0.00398 0.00415 0.00297 0.00604 0.00042 48 2PX 0.01012 -0.00083 0.00089 0.01048 -0.00061 49 2PY 0.00280 0.00414 -0.00148 0.00316 0.00035 50 2PZ 0.01394 0.00690 0.00184 -0.00057 0.00093 51 3S -0.00481 -0.00513 0.00621 0.01217 0.00131 52 3PX 0.00531 -0.00501 0.00062 0.00828 -0.00060 53 3PY 0.00027 0.00442 -0.00069 0.00153 0.00037 54 3PZ 0.00943 0.00661 0.00083 -0.00343 0.00097 55 4XX 0.00088 -0.00132 0.00038 0.00124 0.00005 56 4YY -0.00033 0.00012 -0.00035 -0.00033 -0.00003 57 4ZZ -0.00007 0.00173 0.00001 -0.00087 -0.00010 58 4XY 0.00016 0.00000 0.00014 0.00018 -0.00003 59 4XZ 0.00057 0.00000 0.00006 0.00000 -0.00003 60 4YZ 0.00022 0.00015 0.00011 0.00000 0.00001 61 5 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 62 2S -0.00029 -0.00019 -0.00092 -0.00047 0.00000 63 2PX 0.00030 0.00004 0.00112 -0.00065 0.00000 64 2PY -0.00115 -0.00077 -0.00110 -0.00094 -0.00001 65 2PZ -0.00023 -0.00017 0.00066 0.00002 0.00000 66 3S -0.00131 0.00307 -0.00621 -0.00390 -0.00008 67 3PX 0.00110 0.00056 0.00211 -0.00137 0.00000 68 3PY -0.00452 -0.00001 -0.00398 -0.00237 -0.00013 69 3PZ -0.00082 -0.00001 0.00054 0.00059 -0.00002 70 4XX -0.00002 0.00010 0.00000 -0.00002 0.00000 71 4YY 0.00002 -0.00010 0.00004 0.00003 0.00000 72 4ZZ 0.00001 -0.00008 -0.00003 0.00003 0.00000 73 4XY 0.00001 0.00000 0.00000 0.00006 0.00000 74 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 75 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 76 6 C 1S 0.00007 0.00000 0.00010 0.00000 0.00000 77 2S -0.00081 0.00000 -0.00055 0.00000 0.00000 78 2PX 0.00000 -0.00162 0.00000 0.00000 0.00000 79 2PY -0.00121 0.00000 0.00107 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00080 0.00000 81 3S -0.00459 0.00000 -0.00156 0.00000 0.00000 82 3PX 0.00000 -0.00866 0.00000 0.00000 0.00000 83 3PY -0.00156 0.00000 0.00452 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00320 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00002 0.00000 -0.00003 0.00000 0.00000 87 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 88 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 91 7 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 92 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 93 8 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 94 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 95 9 H 1S 0.04211 0.00016 0.04339 0.00025 -0.00100 96 2S 0.02299 -0.00061 0.04211 -0.00009 -0.00193 97 10 H 1S -0.00075 -0.00496 0.00025 -0.00047 0.00013 98 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 99 11 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 100 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 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 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 104 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 105 14 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 106 2S -0.01128 0.00426 -0.00019 -0.01435 -0.00034 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 0.00000 0.00000 109 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00004 0.00019 0.00001 0.00001 0.00000 113 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 114 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 115 3PZ 0.00000 -0.00001 0.00000 0.00006 0.00000 116 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 123 2S -0.00009 0.00035 0.00032 0.00091 0.00002 124 2PX -0.00022 0.00670 0.00053 0.00442 0.00007 125 2PY -0.00008 0.00092 0.00001 0.00082 0.00002 126 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 127 3S 0.00281 0.00467 0.00185 0.00257 0.00019 128 3PX -0.00116 0.00921 0.00120 0.00994 0.00050 129 3PY -0.00008 0.00428 -0.00005 0.00215 0.00013 130 3PZ 0.00366 0.01035 0.00121 -0.00078 0.00022 131 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 132 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 133 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 134 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 135 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 136 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 138 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 139 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 140 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 141 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 142 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 143 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 144 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 145 3PZ -0.00048 -0.00121 0.00043 -0.00008 0.00003 146 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 147 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 148 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 149 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 150 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 151 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 154 19 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 155 2S -0.00506 -0.00782 -0.00004 -0.00547 -0.00003 156 20 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 157 2S 0.00013 0.00076 -0.00011 0.00058 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 0.00001 -0.00001 -0.00002 -0.00007 -0.00003 47 2S -0.00028 0.00022 0.00037 0.00108 0.00043 48 2PX -0.00027 0.00060 0.00020 0.00032 0.00066 49 2PY -0.00006 0.00030 0.00004 0.00059 0.00003 50 2PZ -0.00028 -0.00077 0.00058 0.00036 0.00028 51 3S -0.00156 0.00064 0.00018 0.00073 0.00027 52 3PX -0.00062 0.00079 0.00000 0.00000 0.00019 53 3PY -0.00036 0.00021 0.00009 0.00017 0.00005 54 3PZ -0.00059 -0.00074 0.00014 0.00000 0.00000 55 4XX -0.00002 -0.00009 -0.00001 0.00003 -0.00001 56 4YY 0.00002 -0.00003 0.00000 -0.00004 0.00000 57 4ZZ -0.00004 0.00005 -0.00002 -0.00001 -0.00002 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ -0.00002 -0.00002 0.00002 0.00002 0.00001 60 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00005 -0.00001 0.00003 -0.00001 0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00027 -0.00006 0.00004 0.00000 0.00003 67 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 68 3PY 0.00057 -0.00012 0.00010 -0.00006 0.00008 69 3PZ 0.00002 0.00001 0.00001 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00002 0.00001 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 83 3PY -0.00003 -0.00002 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00002 0.00001 0.00000 0.00000 0.00000 93 8 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 94 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 95 9 H 1S 0.00749 -0.00121 0.00018 0.00001 0.00002 96 2S 0.00678 -0.00286 0.00003 0.00000 0.00001 97 10 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 98 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 106 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 0.00003 0.00000 124 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 125 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 126 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 127 3S -0.00014 0.00001 0.00002 0.00013 0.00000 128 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 129 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 130 3PZ -0.00005 -0.00002 0.00004 0.00003 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00002 0.00000 0.00000 0.00001 0.00001 143 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 144 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 145 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 155 2S -0.00001 0.00011 0.00000 0.00006 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 2.05093 47 2S -0.01173 0.30675 48 2PX 0.00000 0.00000 0.39946 49 2PY 0.00000 0.00000 0.00000 0.38112 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40014 51 3S -0.03468 0.23023 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10533 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09958 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10200 55 4XX -0.00136 -0.00117 0.00000 0.00000 0.00000 56 4YY -0.00123 -0.00373 0.00000 0.00000 0.00000 57 4ZZ -0.00136 -0.00110 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 C 1S 0.00000 -0.00013 0.00000 -0.00105 0.00000 62 2S -0.00013 0.00357 0.00000 0.02296 0.00000 63 2PX 0.00000 0.00000 0.00014 0.00000 0.00000 64 2PY -0.00105 0.02296 0.00000 0.07743 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00027 66 3S 0.00033 0.00284 0.00000 0.02725 0.00000 67 3PX 0.00000 0.00000 -0.00173 0.00000 0.00000 68 3PY -0.00140 0.02012 0.00000 0.03429 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00119 70 4XX 0.00000 -0.00023 0.00000 -0.00059 0.00000 71 4YY -0.00011 0.00253 0.00000 0.00253 0.00000 72 4ZZ 0.00000 -0.00022 0.00000 -0.00062 0.00000 73 4XY 0.00000 0.00000 0.00109 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00109 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00002 -0.00002 -0.00011 -0.00002 78 2PX 0.00000 -0.00002 -0.00001 -0.00011 -0.00002 79 2PY 0.00000 -0.00008 -0.00002 -0.00027 -0.00003 80 2PZ 0.00000 -0.00002 -0.00002 -0.00006 -0.00001 81 3S 0.00000 -0.00029 0.00030 -0.00115 -0.00023 82 3PX 0.00000 -0.00019 0.00004 -0.00077 -0.00017 83 3PY 0.00004 -0.00092 0.00112 -0.00109 0.00066 84 3PZ 0.00003 -0.00047 -0.00065 -0.00094 0.00002 85 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 86 4YY 0.00000 0.00001 0.00000 0.00005 0.00000 87 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00008 0.00013 0.00001 0.00027 95 9 H 1S 0.00000 -0.00012 -0.00015 -0.00028 -0.00011 96 2S 0.00017 -0.00247 -0.00265 -0.00439 -0.00188 97 10 H 1S -0.00167 0.02754 0.08144 0.00963 0.00594 98 2S -0.00062 0.01033 0.05295 0.00575 0.00400 99 11 H 1S 0.00000 -0.00013 -0.00014 -0.00033 -0.00001 100 2S 0.00014 -0.00231 -0.00158 -0.00474 -0.00024 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00006 0.00002 0.00028 0.00002 103 13 H 1S 0.00000 -0.00011 -0.00001 -0.00033 -0.00012 104 2S 0.00010 -0.00182 -0.00019 -0.00489 -0.00166 105 14 H 1S -0.00165 0.02726 0.00378 0.01177 0.08207 106 2S -0.00051 0.00973 0.00277 0.00735 0.05512 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 -0.00002 0.00000 0.00000 124 2PX 0.00000 -0.00003 -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 0.00001 -0.00039 -0.00103 0.00001 -0.00005 128 3PX 0.00004 -0.00054 -0.00093 -0.00001 -0.00001 129 3PY 0.00000 -0.00001 -0.00007 -0.00005 0.00000 130 3PZ 0.00000 -0.00004 -0.00012 0.00000 -0.00009 131 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00006 -0.00015 -0.00004 0.00001 143 3PX 0.00001 -0.00045 -0.00059 -0.00004 0.00003 144 3PY 0.00000 0.00004 -0.00006 -0.00001 0.00000 145 3PZ 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 155 2S 0.00000 -0.00012 0.00003 0.00002 0.00017 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00002 0.00000 -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 0.00000 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 0.00001 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 51 52 53 54 55 51 3S 0.31661 52 3PX 0.00000 0.08894 53 3PY 0.00000 0.00000 0.08740 54 3PZ 0.00000 0.00000 0.00000 0.08364 55 4XX 0.00038 0.00000 0.00000 0.00000 0.00161 56 4YY -0.00323 0.00000 0.00000 0.00000 -0.00013 57 4ZZ -0.00091 0.00000 0.00000 0.00000 -0.00022 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 C 1S 0.00033 0.00000 -0.00140 0.00000 0.00000 62 2S 0.00284 0.00000 0.02012 0.00000 -0.00023 63 2PX 0.00000 -0.00174 0.00000 0.00000 0.00000 64 2PY 0.02725 0.00000 0.03429 0.00000 -0.00059 65 2PZ 0.00000 0.00000 0.00000 -0.00119 0.00000 66 3S -0.01130 0.00000 0.01588 0.00000 -0.00138 67 3PX 0.00000 -0.00450 0.00000 0.00000 0.00000 68 3PY 0.01588 0.00000 0.01485 0.00000 -0.00137 69 3PZ 0.00000 0.00000 0.00000 -0.00302 0.00000 70 4XX -0.00138 0.00000 -0.00137 0.00000 0.00000 71 4YY 0.00379 0.00000 0.00190 0.00000 -0.00001 72 4ZZ -0.00065 0.00000 -0.00137 0.00000 0.00000 73 4XY 0.00000 0.00077 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00071 0.00000 76 6 C 1S -0.00001 0.00000 0.00009 0.00000 0.00000 77 2S -0.00053 -0.00025 -0.00230 -0.00033 0.00000 78 2PX 0.00050 0.00003 -0.00058 0.00000 0.00000 79 2PY -0.00351 -0.00004 -0.00465 -0.00042 0.00000 80 2PZ -0.00080 -0.00033 -0.00096 0.00003 0.00000 81 3S -0.00131 0.00110 -0.00452 -0.00082 -0.00002 82 3PX 0.00307 0.00056 -0.00001 -0.00002 0.00010 83 3PY -0.00620 0.00211 -0.00397 0.00054 0.00000 84 3PZ -0.00390 -0.00137 -0.00237 0.00059 -0.00002 85 4XX -0.00008 0.00000 -0.00013 -0.00002 0.00000 86 4YY 0.00027 -0.00001 0.00057 0.00002 0.00000 87 4ZZ -0.00006 -0.00001 -0.00012 0.00001 0.00000 88 4XY 0.00004 0.00000 0.00010 0.00001 0.00000 89 4XZ 0.00000 0.00000 -0.00006 0.00000 0.00000 90 4YZ 0.00003 0.00001 0.00008 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 -0.00003 -0.00001 -0.00009 0.00000 93 8 H 1S 0.00008 0.00010 0.00002 0.00012 0.00000 94 2S 0.00142 0.00127 0.00016 0.00197 0.00000 95 9 H 1S -0.00433 -0.00193 -0.00115 -0.00145 0.00000 96 2S -0.01673 -0.00635 -0.00515 -0.00463 -0.00017 97 10 H 1S 0.03249 0.05358 0.00703 0.00301 0.00518 98 2S 0.00684 0.05341 0.00609 0.00313 0.00547 99 11 H 1S -0.00222 -0.00148 -0.00193 -0.00002 -0.00001 100 2S -0.00949 -0.00415 -0.00662 -0.00039 -0.00008 101 12 H 1S 0.00008 0.00000 0.00023 0.00000 0.00000 102 2S 0.00133 0.00008 0.00299 0.00013 0.00000 103 13 H 1S -0.00129 -0.00003 -0.00262 -0.00133 0.00000 104 2S -0.00249 -0.00029 -0.00791 -0.00417 0.00024 105 14 H 1S 0.02945 0.00217 0.00756 0.05195 -0.00099 106 2S -0.00242 0.00261 0.00717 0.05288 -0.00306 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00001 -0.00001 0.00000 0.00000 0.00000 113 3PX 0.00002 0.00000 0.00000 0.00001 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00002 0.00005 0.00000 0.00000 0.00000 123 2S -0.00057 -0.00086 0.00001 -0.00002 0.00000 124 2PX -0.00076 -0.00005 0.00006 -0.00003 0.00002 125 2PY -0.00002 -0.00002 -0.00012 0.00000 0.00000 126 2PZ -0.00003 -0.00005 0.00000 -0.00015 0.00000 127 3S -0.00286 -0.00331 0.00010 -0.00013 0.00014 128 3PX -0.00325 0.00013 0.00014 -0.00007 0.00044 129 3PY -0.00007 -0.00011 -0.00044 0.00000 0.00001 130 3PZ -0.00021 -0.00021 0.00001 -0.00061 0.00003 131 4XX 0.00002 0.00011 0.00000 0.00001 0.00000 132 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00001 -0.00002 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00005 0.00000 0.00001 0.00001 0.00000 139 2PX -0.00069 -0.00016 0.00000 0.00003 0.00000 140 2PY 0.00006 -0.00001 -0.00002 0.00000 0.00000 141 2PZ -0.00003 0.00000 0.00001 -0.00005 0.00000 142 3S -0.00107 -0.00023 -0.00032 0.00008 0.00001 143 3PX -0.00499 -0.00060 0.00039 0.00016 0.00003 144 3PY 0.00095 -0.00019 -0.00007 -0.00002 0.00000 145 3PZ -0.00021 -0.00001 -0.00001 -0.00026 0.00000 146 4XX -0.00001 0.00002 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 148 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY -0.00001 0.00000 0.00001 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00035 -0.00019 -0.00006 -0.00020 0.00000 155 2S -0.00165 0.00045 0.00004 -0.00017 -0.00009 156 20 H 1S 0.00002 -0.00002 0.00000 -0.00001 0.00000 157 2S 0.00065 -0.00022 -0.00004 -0.00021 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 0.00001 0.00000 0.00001 0.00000 0.00000 166 3PX 0.00007 0.00002 0.00002 0.00001 0.00000 167 3PY 0.00001 0.00002 0.00001 0.00000 0.00000 168 3PZ -0.00001 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 -0.00001 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 0.00003 0.00013 0.00001 0.00000 0.00000 181 3PX 0.00014 0.00000 0.00002 0.00006 0.00000 182 3PY -0.00002 -0.00002 0.00000 0.00000 0.00000 183 3PZ -0.00003 -0.00001 0.00000 0.00005 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 56 57 58 59 60 56 4YY 0.00123 57 4ZZ -0.00010 0.00156 58 4XY 0.00000 0.00000 0.00089 59 4XZ 0.00000 0.00000 0.00000 0.00065 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 61 5 C 1S -0.00011 0.00000 0.00000 0.00000 0.00000 62 2S 0.00253 -0.00022 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00109 0.00000 0.00000 64 2PY 0.00253 -0.00062 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00109 66 3S 0.00379 -0.00065 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00077 0.00000 0.00000 68 3PY 0.00190 -0.00137 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00071 70 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 71 4YY -0.00003 -0.00002 0.00000 0.00000 0.00000 72 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00014 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00015 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00001 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 79 2PY 0.00001 0.00000 0.00002 0.00000 0.00001 80 2PZ 0.00001 0.00000 0.00001 0.00000 0.00001 81 3S 0.00002 0.00001 0.00001 -0.00001 0.00004 82 3PX -0.00010 -0.00008 0.00000 0.00000 0.00005 83 3PY 0.00004 -0.00003 0.00000 0.00002 0.00002 84 3PZ 0.00003 0.00003 0.00006 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 95 9 H 1S 0.00004 -0.00001 0.00002 0.00000 0.00002 96 2S 0.00064 -0.00018 0.00005 -0.00006 0.00005 97 10 H 1S -0.00087 -0.00094 0.00172 0.00078 0.00010 98 2S -0.00158 -0.00262 0.00038 0.00015 0.00003 99 11 H 1S 0.00003 0.00000 0.00006 0.00000 0.00001 100 2S -0.00005 0.00021 0.00029 0.00000 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 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 104 2S -0.00015 -0.00007 0.00002 0.00000 0.00030 105 14 H 1S -0.00081 0.00520 0.00006 0.00046 0.00199 106 2S -0.00121 0.00568 0.00002 0.00009 0.00044 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00001 -0.00003 0.00000 0.00000 0.00000 128 3PX -0.00009 -0.00011 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 144 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00001 0.00005 0.00000 0.00001 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 61 62 63 64 65 61 5 C 1S 2.05093 62 2S -0.01173 0.30675 63 2PX 0.00000 0.00000 0.39946 64 2PY 0.00000 0.00000 0.00000 0.38112 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.40015 66 3S -0.03468 0.23023 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10534 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09958 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10200 70 4XX -0.00136 -0.00117 0.00000 0.00000 0.00000 71 4YY -0.00123 -0.00373 0.00000 0.00000 0.00000 72 4ZZ -0.00136 -0.00110 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00020 -0.00064 -0.00019 -0.00062 77 2S -0.00020 0.00515 0.01324 0.00379 0.01221 78 2PX -0.00048 0.00950 0.00746 0.00741 0.01972 79 2PY -0.00024 0.00422 0.00781 -0.00061 0.00705 80 2PZ -0.00060 0.01170 0.02214 0.00603 0.00976 81 3S 0.00005 0.00399 0.01012 0.00280 0.01394 82 3PX -0.00012 0.00415 -0.00082 0.00414 0.00690 83 3PY -0.00021 0.00297 0.00089 -0.00148 0.00184 84 3PZ -0.00038 0.00604 0.01048 0.00316 -0.00057 85 4XX -0.00002 0.00042 -0.00061 0.00035 0.00093 86 4YY 0.00001 -0.00028 -0.00027 -0.00006 -0.00028 87 4ZZ -0.00001 0.00022 0.00060 0.00030 -0.00077 88 4XY -0.00002 0.00037 0.00020 0.00004 0.00058 89 4XZ -0.00007 0.00108 0.00032 0.00059 0.00036 90 4YZ -0.00003 0.00043 0.00066 0.00003 0.00028 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00008 0.00013 0.00001 0.00027 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00006 0.00002 0.00028 0.00002 97 10 H 1S 0.00000 -0.00013 -0.00014 -0.00033 -0.00001 98 2S 0.00014 -0.00231 -0.00158 -0.00474 -0.00023 99 11 H 1S -0.00167 0.02754 0.08143 0.00962 0.00596 100 2S -0.00062 0.01033 0.05294 0.00574 0.00401 101 12 H 1S 0.00000 -0.00012 -0.00015 -0.00028 -0.00011 102 2S 0.00017 -0.00246 -0.00265 -0.00439 -0.00188 103 13 H 1S -0.00165 0.02726 0.00377 0.01179 0.08206 104 2S -0.00051 0.00973 0.00276 0.00737 0.05512 105 14 H 1S 0.00000 -0.00011 -0.00001 -0.00033 -0.00012 106 2S 0.00010 -0.00182 -0.00019 -0.00489 -0.00167 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 -0.00001 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 -0.00006 -0.00015 -0.00004 0.00001 128 3PX 0.00001 -0.00045 -0.00059 -0.00004 0.00003 129 3PY 0.00000 0.00004 -0.00006 -0.00001 0.00000 130 3PZ 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 139 2PX 0.00000 -0.00003 -0.00009 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00001 -0.00039 -0.00103 0.00001 -0.00005 143 3PX 0.00004 -0.00054 -0.00093 -0.00001 -0.00001 144 3PY 0.00000 -0.00001 -0.00007 -0.00005 0.00000 145 3PZ 0.00000 -0.00004 -0.00012 0.00000 -0.00009 146 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00002 0.00000 -0.00001 -0.00002 156 20 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 157 2S 0.00000 -0.00012 0.00003 0.00002 0.00017 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 0.00001 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 66 67 68 69 70 66 3S 0.31661 67 3PX 0.00000 0.08895 68 3PY 0.00000 0.00000 0.08740 69 3PZ 0.00000 0.00000 0.00000 0.08364 70 4XX 0.00038 0.00000 0.00000 0.00000 0.00161 71 4YY -0.00323 0.00000 0.00000 0.00000 -0.00013 72 4ZZ -0.00091 0.00000 0.00000 0.00000 -0.00022 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00028 -0.00067 -0.00022 -0.00061 -0.00001 77 2S 0.00640 0.01063 0.00175 0.01010 0.00020 78 2PX 0.00841 -0.00106 0.00521 0.01286 -0.00058 79 2PY 0.01038 0.00493 0.00043 0.00454 0.00027 80 2PZ 0.01788 0.01371 0.00355 -0.00081 0.00081 81 3S -0.00481 0.00531 0.00027 0.00942 0.00088 82 3PX -0.00512 -0.00501 0.00442 0.00661 -0.00132 83 3PY 0.00621 0.00062 -0.00069 0.00083 0.00038 84 3PZ 0.01216 0.00828 0.00153 -0.00343 0.00124 85 4XX 0.00131 -0.00060 0.00037 0.00097 0.00005 86 4YY -0.00156 -0.00062 -0.00036 -0.00059 -0.00002 87 4ZZ 0.00064 0.00079 0.00021 -0.00074 -0.00009 88 4XY 0.00018 0.00000 0.00009 0.00014 -0.00001 89 4XZ 0.00073 0.00000 0.00017 0.00000 0.00003 90 4YZ 0.00027 0.00019 0.00005 0.00000 -0.00001 91 7 H 1S 0.00008 0.00010 0.00002 0.00012 0.00000 92 2S 0.00142 0.00127 0.00016 0.00196 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00001 -0.00003 -0.00001 -0.00009 0.00000 95 9 H 1S 0.00008 0.00000 0.00023 0.00000 0.00000 96 2S 0.00133 0.00008 0.00299 0.00013 0.00000 97 10 H 1S -0.00222 -0.00148 -0.00193 -0.00002 -0.00001 98 2S -0.00949 -0.00415 -0.00662 -0.00039 -0.00008 99 11 H 1S 0.03249 0.05357 0.00702 0.00302 0.00518 100 2S 0.00684 0.05341 0.00608 0.00314 0.00547 101 12 H 1S -0.00433 -0.00193 -0.00115 -0.00145 0.00000 102 2S -0.01673 -0.00635 -0.00515 -0.00463 -0.00017 103 13 H 1S 0.02945 0.00216 0.00757 0.05194 -0.00099 104 2S -0.00241 0.00260 0.00718 0.05288 -0.00306 105 14 H 1S -0.00129 -0.00003 -0.00262 -0.00133 0.00000 106 2S -0.00248 -0.00029 -0.00791 -0.00418 0.00024 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00001 -0.00001 0.00000 0.00000 0.00000 113 3PX 0.00002 0.00000 0.00000 0.00001 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 -0.00005 0.00000 0.00001 0.00001 0.00000 124 2PX -0.00069 -0.00016 0.00000 0.00003 0.00000 125 2PY 0.00006 -0.00001 -0.00002 0.00000 0.00000 126 2PZ -0.00003 0.00000 0.00001 -0.00005 0.00000 127 3S -0.00107 -0.00024 -0.00032 0.00008 0.00001 128 3PX -0.00499 -0.00061 0.00039 0.00016 0.00003 129 3PY 0.00095 -0.00019 -0.00007 -0.00002 0.00000 130 3PZ -0.00021 -0.00001 -0.00001 -0.00026 0.00000 131 4XX -0.00001 0.00002 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 134 4XY -0.00001 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 C 1S 0.00002 0.00005 0.00000 0.00000 0.00000 138 2S -0.00057 -0.00086 0.00001 -0.00002 0.00000 139 2PX -0.00076 -0.00006 0.00006 -0.00003 0.00002 140 2PY -0.00002 -0.00002 -0.00012 0.00000 0.00000 141 2PZ -0.00003 -0.00005 0.00000 -0.00015 0.00000 142 3S -0.00286 -0.00331 0.00010 -0.00013 0.00014 143 3PX -0.00326 0.00013 0.00014 -0.00007 0.00044 144 3PY -0.00007 -0.00011 -0.00044 0.00000 0.00001 145 3PZ -0.00021 -0.00021 0.00001 -0.00061 0.00003 146 4XX 0.00002 0.00011 0.00000 0.00001 0.00000 147 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 148 4ZZ 0.00001 -0.00002 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00002 -0.00002 0.00000 -0.00001 0.00000 155 2S 0.00065 -0.00022 -0.00004 -0.00021 0.00001 156 20 H 1S -0.00035 -0.00019 -0.00006 -0.00020 0.00000 157 2S -0.00165 0.00045 0.00004 -0.00017 -0.00009 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 0.00003 0.00013 0.00001 0.00000 0.00000 166 3PX 0.00014 0.00000 0.00002 0.00006 0.00000 167 3PY -0.00002 -0.00002 0.00000 0.00000 0.00000 168 3PZ -0.00003 -0.00001 0.00000 0.00005 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 0.00001 0.00000 0.00001 0.00000 0.00000 181 3PX 0.00007 0.00002 0.00002 0.00001 0.00000 182 3PY 0.00001 0.00002 0.00001 0.00000 0.00000 183 3PZ -0.00001 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 71 72 73 74 75 71 4YY 0.00123 72 4ZZ -0.00010 0.00156 73 4XY 0.00000 0.00000 0.00089 74 4XZ 0.00000 0.00000 0.00000 0.00065 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 76 6 C 1S 0.00000 -0.00001 -0.00003 -0.00007 -0.00003 77 2S -0.00018 0.00030 0.00045 0.00120 0.00043 78 2PX -0.00015 0.00102 0.00019 0.00038 0.00066 79 2PY -0.00006 0.00026 0.00003 0.00065 0.00003 80 2PZ -0.00016 -0.00066 0.00068 0.00044 0.00025 81 3S -0.00034 -0.00007 0.00016 0.00057 0.00022 82 3PX 0.00012 0.00173 0.00000 0.00000 0.00015 83 3PY -0.00035 0.00001 0.00014 0.00006 0.00011 84 3PZ -0.00033 -0.00087 0.00018 0.00000 0.00000 85 4XX -0.00003 -0.00010 -0.00003 -0.00003 0.00001 86 4YY 0.00002 -0.00004 0.00000 -0.00002 0.00000 87 4ZZ -0.00003 0.00005 0.00000 -0.00002 -0.00003 88 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 89 4XZ -0.00004 -0.00001 0.00000 0.00002 0.00000 90 4YZ 0.00000 -0.00002 0.00000 0.00001 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00003 0.00000 0.00006 0.00000 0.00001 98 2S -0.00005 0.00021 0.00029 0.00000 0.00003 99 11 H 1S -0.00087 -0.00094 0.00172 0.00078 0.00010 100 2S -0.00159 -0.00261 0.00038 0.00015 0.00003 101 12 H 1S 0.00004 -0.00001 0.00002 0.00000 0.00002 102 2S 0.00064 -0.00018 0.00005 -0.00006 0.00005 103 13 H 1S -0.00081 0.00520 0.00006 0.00045 0.00199 104 2S -0.00121 0.00568 0.00002 0.00009 0.00044 105 14 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 106 2S -0.00015 -0.00007 0.00002 0.00000 0.00030 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 0.00000 0.00000 0.00000 0.00000 128 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 129 3PY 0.00000 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00001 -0.00003 0.00000 0.00000 0.00000 143 3PX -0.00009 -0.00011 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 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 0.00005 0.00000 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 0.00000 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 76 77 78 79 80 76 6 C 1S 2.05494 77 2S -0.01338 0.32600 78 2PX 0.00000 0.00000 0.34896 79 2PY 0.00000 0.00000 0.00000 0.41139 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.39185 81 3S -0.03626 0.23450 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.11483 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07561 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.09433 85 4XX -0.00092 -0.00901 0.00000 0.00000 0.00000 86 4YY -0.00146 0.00117 0.00000 0.00000 0.00000 87 4ZZ -0.00109 -0.00530 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 92 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00002 0.00000 0.00006 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00006 0.00021 0.00010 0.00001 99 11 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 100 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 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 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 104 2S 0.00018 -0.00270 0.00023 -0.00011 -0.00842 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00008 0.00000 0.00015 0.00016 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00002 0.00000 0.00000 113 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 -0.00001 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 128 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 129 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00026 130 3PZ 0.00000 -0.00029 -0.00014 -0.00013 0.00002 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00009 0.00020 0.00001 0.00006 139 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 140 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 141 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 142 3S 0.00014 -0.00004 0.00261 0.00095 -0.00004 143 3PX 0.00009 -0.00126 0.00615 0.00128 0.00484 144 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 145 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 146 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 147 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 148 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 149 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 150 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 151 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00001 0.00005 0.00004 0.00005 156 20 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 157 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00194 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 81 82 83 84 85 81 3S 0.29356 82 3PX 0.00000 0.13457 83 3PY 0.00000 0.00000 0.05436 84 3PZ 0.00000 0.00000 0.00000 0.08689 85 4XX -0.00634 0.00000 0.00000 0.00000 0.00127 86 4YY 0.00257 0.00000 0.00000 0.00000 -0.00013 87 4ZZ -0.00501 0.00000 0.00000 0.00000 0.00007 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 92 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 93 8 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 94 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 95 9 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 96 2S 0.00022 0.00003 -0.00012 0.00001 0.00000 97 10 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 98 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 99 11 H 1S -0.00075 -0.00497 0.00025 -0.00047 0.00013 100 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 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 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 104 2S -0.01128 0.00426 -0.00019 -0.01434 -0.00034 105 14 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 106 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 0.00000 0.00000 109 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00004 0.00019 0.00001 0.00001 0.00000 113 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 114 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 115 3PZ 0.00000 -0.00001 0.00000 0.00006 0.00000 116 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 123 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 124 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 125 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 126 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 127 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 128 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 129 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 130 3PZ -0.00048 -0.00121 0.00043 -0.00008 0.00003 131 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 132 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 133 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 134 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 135 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 136 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 137 17 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 138 2S -0.00009 0.00035 0.00032 0.00091 0.00002 139 2PX -0.00022 0.00670 0.00053 0.00443 0.00007 140 2PY -0.00008 0.00092 0.00001 0.00083 0.00002 141 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 142 3S 0.00281 0.00466 0.00185 0.00257 0.00019 143 3PX -0.00116 0.00920 0.00120 0.00994 0.00050 144 3PY -0.00008 0.00428 -0.00005 0.00215 0.00013 145 3PZ 0.00367 0.01035 0.00122 -0.00078 0.00022 146 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 147 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 148 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 149 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 150 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 151 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 154 19 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 155 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 156 20 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 157 2S -0.00506 -0.00782 -0.00004 -0.00548 -0.00003 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 -0.00002 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 86 87 88 89 90 86 4YY 0.00185 87 4ZZ -0.00028 0.00134 88 4XY 0.00000 0.00000 0.00038 89 4XZ 0.00000 0.00000 0.00000 0.00090 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 91 7 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 92 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00001 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 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 -0.00001 0.00000 0.00000 99 11 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 100 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 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 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 104 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00002 0.00000 0.00000 0.00001 0.00001 128 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 129 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 130 3PZ -0.00001 0.00001 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00003 0.00000 139 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 140 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 141 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 142 3S -0.00014 0.00001 0.00002 0.00013 0.00000 143 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 144 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 145 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 157 2S -0.00001 0.00011 0.00000 0.00006 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 91 92 93 94 95 91 7 H 1S 0.21724 92 2S 0.11525 0.16428 93 8 H 1S -0.00001 -0.00090 0.21724 94 2S -0.00090 -0.00524 0.11525 0.16428 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00105 0.21689 96 2S 0.00000 -0.00014 -0.00108 -0.00576 0.11507 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 -0.00006 -0.00016 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 101 12 H 1S -0.00002 -0.00105 0.00000 0.00000 0.00000 102 2S -0.00108 -0.00576 0.00000 -0.00014 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00018 0.00000 0.00002 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 0.00002 0.00000 -0.00018 -0.00039 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00001 0.00000 -0.00001 0.00000 113 3PX 0.00001 0.00008 0.00001 0.00008 0.00000 114 3PY 0.00000 0.00005 0.00000 0.00005 0.00000 115 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 0.00001 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00003 -0.00001 125 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 126 2PZ 0.00000 -0.00001 0.00000 0.00005 0.00000 127 3S 0.00000 0.00012 -0.00001 -0.00029 -0.00045 128 3PX 0.00000 -0.00010 0.00003 0.00045 -0.00066 129 3PY 0.00000 0.00017 0.00001 0.00014 0.00017 130 3PZ 0.00001 0.00006 -0.00004 -0.00034 -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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00001 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00005 0.00000 -0.00001 0.00000 142 3S -0.00001 -0.00029 0.00000 0.00012 0.00001 143 3PX 0.00003 0.00045 0.00000 -0.00010 0.00000 144 3PY 0.00001 0.00014 0.00000 0.00017 0.00003 145 3PZ -0.00004 -0.00034 0.00001 0.00006 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00001 0.00008 0.00001 0.00008 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00001 0.00000 -0.00010 -0.00007 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00010 0.00000 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 0.00003 0.00000 0.00000 0.00000 165 3S 0.00000 0.00019 0.00000 -0.00001 0.00000 166 3PX -0.00001 0.00014 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ -0.00002 0.00013 0.00000 -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 -0.00001 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 0.00003 0.00000 180 3S 0.00000 -0.00001 0.00000 0.00019 -0.00001 181 3PX 0.00000 0.00000 -0.00001 0.00014 -0.00001 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 -0.00001 -0.00002 0.00013 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 -0.00001 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 2S 0.16312 97 10 H 1S -0.00011 0.21519 98 2S -0.00027 0.11332 0.15965 99 11 H 1S 0.00000 -0.00005 -0.00190 0.21519 100 2S -0.00010 -0.00190 -0.00682 0.11332 0.15964 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00016 102 2S 0.00000 0.00000 -0.00010 -0.00010 -0.00027 103 13 H 1S 0.00000 0.00000 0.00037 -0.00052 -0.00805 104 2S -0.00016 0.00043 0.00391 -0.00875 -0.02613 105 14 H 1S -0.00029 -0.00052 -0.00805 0.00000 0.00037 106 2S -0.00053 -0.00875 -0.02613 0.00043 0.00391 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00001 0.00000 0.00000 0.00000 0.00000 113 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 114 3PY -0.00003 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 123 2S -0.00014 0.00000 0.00002 0.00000 0.00000 124 2PX -0.00057 0.00000 0.00011 0.00000 0.00001 125 2PY -0.00047 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00021 0.00000 0.00001 0.00000 0.00000 127 3S -0.00291 0.00001 0.00046 0.00000 0.00004 128 3PX -0.00300 0.00003 0.00124 0.00000 0.00029 129 3PY 0.00034 0.00000 0.00011 0.00000 0.00001 130 3PZ -0.00089 0.00000 0.00012 0.00000 0.00002 131 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00005 0.00000 0.00000 0.00000 0.00000 133 4ZZ -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00000 0.00000 0.00000 0.00002 139 2PX 0.00000 0.00000 0.00001 0.00000 0.00011 140 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 142 3S 0.00040 0.00000 0.00004 0.00001 0.00046 143 3PX 0.00007 0.00000 0.00029 0.00003 0.00124 144 3PY 0.00037 0.00000 0.00001 0.00000 0.00011 145 3PZ 0.00002 0.00000 0.00002 0.00000 0.00012 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00013 0.00000 0.00000 0.00000 0.00000 155 2S 0.00021 -0.00001 -0.00027 0.00000 0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00004 0.00000 0.00001 -0.00001 -0.00027 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 -0.00002 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 0.00004 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00036 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00001 0.00000 -0.00002 0.00000 0.00000 182 3PY 0.00025 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 184 4XX -0.00001 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 101 102 103 104 105 101 12 H 1S 0.21689 102 2S 0.11507 0.16312 103 13 H 1S -0.00001 -0.00029 0.21677 104 2S -0.00039 -0.00053 0.11803 0.17240 105 14 H 1S 0.00000 0.00000 -0.00004 -0.00166 0.21677 106 2S 0.00000 -0.00016 -0.00166 -0.00812 0.11803 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 113 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 0.00001 0.00000 0.00002 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00008 -0.00001 125 2PY 0.00000 0.00004 0.00000 -0.00003 0.00000 126 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 127 3S 0.00001 0.00040 0.00002 0.00031 -0.00045 128 3PX 0.00000 0.00007 0.00001 0.00085 -0.00048 129 3PY 0.00003 0.00037 -0.00003 -0.00059 -0.00014 130 3PZ 0.00000 0.00002 0.00000 -0.00014 0.00009 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 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00014 0.00000 -0.00009 0.00000 139 2PX -0.00001 -0.00057 -0.00001 -0.00046 0.00000 140 2PY -0.00001 -0.00047 0.00000 0.00000 0.00000 141 2PZ 0.00000 -0.00021 0.00000 0.00016 0.00000 142 3S -0.00045 -0.00292 -0.00045 -0.00210 0.00002 143 3PX -0.00066 -0.00300 -0.00048 -0.00172 0.00001 144 3PY 0.00017 0.00034 -0.00014 -0.00058 -0.00003 145 3PZ -0.00012 -0.00089 0.00009 0.00049 0.00000 146 4XX 0.00000 -0.00003 0.00000 -0.00004 0.00000 147 4YY 0.00000 0.00005 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00001 0.00000 0.00002 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 151 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 155 2S 0.00000 -0.00004 -0.00002 -0.00048 0.00081 156 20 H 1S 0.00000 -0.00013 0.00000 0.00064 0.00000 157 2S -0.00007 0.00021 0.00081 0.00646 -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 0.00004 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00001 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 0.00005 0.00000 166 3PX -0.00001 0.00001 0.00000 0.00014 0.00000 167 3PY 0.00000 0.00025 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00003 0.00000 -0.00006 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 0.00000 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 106 107 108 109 110 106 2S 0.17241 107 15 C 1S 0.00000 2.04988 108 2S 0.00000 -0.01438 0.34507 109 2PX 0.00000 0.00000 0.00000 0.38990 110 2PY 0.00000 0.00000 0.00000 0.00000 0.29480 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.02752 0.21127 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.07400 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.04064 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00134 -0.00129 0.00000 0.00000 117 4YY 0.00000 -0.00104 -0.00714 0.00000 0.00000 118 4ZZ 0.00000 -0.00144 0.00069 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 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 -0.00009 0.00000 -0.00017 -0.00050 -0.00005 124 2PX -0.00046 0.00000 -0.00052 -0.00057 -0.00033 125 2PY 0.00000 0.00000 -0.00020 -0.00023 -0.00001 126 2PZ 0.00016 0.00000 0.00001 -0.00040 -0.00024 127 3S -0.00210 0.00007 -0.00077 -0.00349 0.00049 128 3PX -0.00172 0.00024 -0.00343 -0.00246 -0.00178 129 3PY -0.00058 0.00007 -0.00115 -0.00025 -0.00087 130 3PZ 0.00049 -0.00002 0.00097 -0.00079 -0.00083 131 4XX -0.00004 0.00000 0.00004 0.00014 0.00003 132 4YY 0.00000 0.00000 -0.00001 -0.00003 0.00000 133 4ZZ 0.00002 0.00000 0.00001 0.00003 0.00001 134 4XY 0.00000 0.00000 0.00002 0.00007 0.00000 135 4XZ 0.00002 0.00000 0.00001 0.00008 -0.00001 136 4YZ 0.00000 0.00000 0.00002 0.00005 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00000 -0.00017 -0.00050 -0.00005 139 2PX 0.00008 0.00000 -0.00052 -0.00057 -0.00033 140 2PY -0.00003 0.00000 -0.00020 -0.00023 -0.00001 141 2PZ -0.00002 0.00000 0.00001 -0.00040 -0.00024 142 3S 0.00031 0.00007 -0.00077 -0.00349 0.00049 143 3PX 0.00085 0.00024 -0.00343 -0.00246 -0.00178 144 3PY -0.00059 0.00007 -0.00115 -0.00025 -0.00087 145 3PZ -0.00014 -0.00002 0.00097 -0.00079 -0.00083 146 4XX 0.00000 0.00000 0.00004 0.00014 0.00003 147 4YY 0.00000 0.00000 -0.00001 -0.00003 0.00000 148 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00001 149 4XY 0.00000 0.00000 0.00002 0.00007 0.00000 150 4XZ 0.00000 0.00000 0.00001 0.00008 -0.00001 151 4YZ 0.00000 0.00000 0.00002 0.00005 0.00000 152 18 H 1S 0.00000 -0.00195 0.03454 0.00451 0.00000 153 2S 0.00000 -0.00120 0.01835 0.00137 0.00000 154 19 H 1S 0.00064 0.00000 0.00000 0.00000 0.00000 155 2S 0.00647 0.00000 0.00019 0.00031 0.00014 156 20 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 157 2S -0.00048 0.00000 0.00019 0.00031 0.00014 158 21 H 1S 0.00000 -0.00180 0.03145 0.06346 0.00000 159 2S 0.00000 -0.00075 0.01102 0.03861 0.00000 160 22 O 1S 0.00000 0.00000 -0.00002 -0.00021 -0.00042 161 2S 0.00000 -0.00001 0.00026 0.00431 0.00845 162 2PX 0.00000 -0.00009 0.00486 0.00280 0.01807 163 2PY 0.00000 -0.00022 0.01278 0.01956 0.02363 164 2PZ 0.00000 -0.00001 0.00044 0.00092 0.00240 165 3S 0.00000 0.00079 -0.01391 0.00530 0.00750 166 3PX 0.00000 -0.00067 0.00715 -0.00185 0.01886 167 3PY 0.00000 -0.00307 0.03008 0.02629 0.01948 168 3PZ 0.00000 -0.00002 -0.00002 0.00031 0.00196 169 4XX 0.00000 -0.00001 0.00015 -0.00040 -0.00013 170 4YY 0.00000 -0.00016 0.00282 0.00333 0.00188 171 4ZZ 0.00000 0.00000 -0.00022 -0.00025 -0.00030 172 4XY 0.00000 -0.00013 0.00151 0.00008 0.00119 173 4XZ 0.00000 0.00000 0.00003 -0.00002 -0.00003 174 4YZ 0.00000 -0.00001 0.00013 0.00010 -0.00003 175 23 O 1S 0.00000 0.00000 -0.00002 -0.00021 -0.00042 176 2S 0.00000 -0.00001 0.00026 0.00431 0.00845 177 2PX 0.00001 -0.00009 0.00486 0.00280 0.01806 178 2PY 0.00000 -0.00022 0.01278 0.01956 0.02363 179 2PZ 0.00000 -0.00001 0.00044 0.00092 0.00240 180 3S 0.00005 0.00079 -0.01391 0.00530 0.00750 181 3PX 0.00014 -0.00067 0.00714 -0.00185 0.01886 182 3PY 0.00000 -0.00307 0.03008 0.02629 0.01949 183 3PZ -0.00006 -0.00002 -0.00002 0.00031 0.00196 184 4XX 0.00000 -0.00001 0.00015 -0.00040 -0.00013 185 4YY 0.00000 -0.00016 0.00282 0.00333 0.00188 186 4ZZ 0.00000 0.00000 -0.00022 -0.00025 -0.00030 187 4XY 0.00000 -0.00013 0.00151 0.00008 0.00119 188 4XZ 0.00000 0.00000 0.00003 -0.00002 -0.00003 189 4YZ 0.00000 -0.00001 0.00013 0.00010 -0.00003 111 112 113 114 115 111 2PZ 0.46074 112 3S 0.00000 0.23162 113 3PX 0.00000 0.00000 0.05548 114 3PY 0.00000 0.00000 0.00000 0.02777 115 3PZ 0.09176 0.00000 0.00000 0.00000 0.06559 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00789 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00298 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00010 0.00029 0.00003 0.00009 123 2S -0.00019 -0.00108 -0.00351 -0.00050 -0.00101 124 2PX -0.00046 -0.00375 0.00031 -0.00201 -0.00139 125 2PY -0.00005 -0.00142 -0.00101 -0.00009 -0.00016 126 2PZ 0.00001 -0.00004 -0.00346 -0.00105 0.00004 127 3S -0.00159 0.00114 -0.00871 0.00058 -0.00128 128 3PX -0.00220 -0.00718 0.00157 -0.00176 -0.00325 129 3PY 0.00017 -0.00271 0.00029 0.00005 -0.00026 130 3PZ 0.00003 0.00296 -0.00415 -0.00046 -0.00045 131 4XX 0.00005 0.00005 0.00006 -0.00002 0.00043 132 4YY -0.00001 -0.00010 -0.00021 0.00003 -0.00006 133 4ZZ 0.00001 0.00006 0.00050 -0.00001 -0.00011 134 4XY 0.00002 0.00006 0.00013 -0.00008 0.00001 135 4XZ 0.00002 -0.00004 0.00005 -0.00009 0.00000 136 4YZ 0.00001 0.00007 0.00004 -0.00004 0.00000 137 17 C 1S 0.00000 0.00010 0.00029 0.00003 0.00009 138 2S -0.00019 -0.00108 -0.00351 -0.00050 -0.00101 139 2PX -0.00046 -0.00375 0.00031 -0.00201 -0.00139 140 2PY -0.00005 -0.00142 -0.00101 -0.00009 -0.00016 141 2PZ 0.00001 -0.00004 -0.00346 -0.00105 0.00004 142 3S -0.00159 0.00114 -0.00871 0.00058 -0.00128 143 3PX -0.00220 -0.00718 0.00157 -0.00176 -0.00325 144 3PY 0.00017 -0.00271 0.00029 0.00005 -0.00026 145 3PZ 0.00003 0.00295 -0.00415 -0.00046 -0.00045 146 4XX 0.00005 0.00005 0.00006 -0.00002 0.00043 147 4YY -0.00001 -0.00010 -0.00021 0.00003 -0.00006 148 4ZZ 0.00001 0.00006 0.00050 -0.00001 -0.00011 149 4XY 0.00002 0.00006 0.00013 -0.00008 0.00001 150 4XZ 0.00002 -0.00004 0.00005 -0.00009 0.00000 151 4YZ 0.00001 0.00007 0.00004 -0.00004 0.00000 152 18 H 1S 0.09810 0.03952 0.00465 0.00000 0.04426 153 2S 0.05859 0.02206 0.00352 0.00000 0.03579 154 19 H 1S 0.00000 0.00014 0.00027 0.00014 -0.00003 155 2S 0.00020 0.00130 0.00224 0.00069 -0.00005 156 20 H 1S 0.00000 0.00014 0.00027 0.00014 -0.00003 157 2S 0.00020 0.00130 0.00224 0.00069 -0.00005 158 21 H 1S 0.03569 0.04237 0.02812 0.00000 0.01373 159 2S 0.02493 0.02202 0.01755 0.00000 0.00990 160 22 O 1S -0.00003 0.00108 0.00011 -0.00016 0.00004 161 2S 0.00060 -0.01635 -0.00140 0.00079 -0.00043 162 2PX 0.00094 0.00313 -0.00042 0.00863 0.00130 163 2PY 0.00264 0.01024 0.00692 0.00069 0.00105 164 2PZ -0.00034 0.00013 0.00126 0.00080 0.00482 165 3S 0.00095 -0.06101 -0.00428 -0.00380 -0.00150 166 3PX 0.00034 0.00328 -0.00003 0.01217 0.00206 167 3PY 0.00330 0.02318 0.01059 -0.00008 0.00148 168 3PZ -0.00369 -0.00068 0.00206 0.00063 0.01139 169 4XX 0.00004 0.00066 -0.00054 0.00009 -0.00001 170 4YY 0.00040 0.00293 0.00137 0.00025 0.00022 171 4ZZ 0.00005 -0.00014 -0.00020 -0.00002 -0.00005 172 4XY 0.00022 0.00051 0.00003 0.00008 0.00007 173 4XZ 0.00046 -0.00001 0.00001 -0.00003 0.00021 174 4YZ 0.00064 0.00005 0.00004 0.00001 0.00047 175 23 O 1S -0.00003 0.00108 0.00011 -0.00016 0.00004 176 2S 0.00060 -0.01635 -0.00140 0.00079 -0.00043 177 2PX 0.00094 0.00313 -0.00042 0.00863 0.00130 178 2PY 0.00264 0.01024 0.00692 0.00069 0.00105 179 2PZ -0.00034 0.00013 0.00126 0.00080 0.00482 180 3S 0.00095 -0.06101 -0.00428 -0.00380 -0.00150 181 3PX 0.00034 0.00328 -0.00003 0.01217 0.00206 182 3PY 0.00330 0.02318 0.01059 -0.00008 0.00148 183 3PZ -0.00369 -0.00068 0.00206 0.00063 0.01139 184 4XX 0.00004 0.00066 -0.00054 0.00009 -0.00001 185 4YY 0.00040 0.00293 0.00137 0.00025 0.00022 186 4ZZ 0.00005 -0.00014 -0.00020 -0.00002 -0.00005 187 4XY 0.00022 0.00051 0.00003 0.00008 0.00007 188 4XZ 0.00046 -0.00001 0.00001 -0.00003 0.00021 189 4YZ 0.00064 0.00005 0.00004 0.00001 0.00047 116 117 118 119 120 116 4XX 0.00243 117 4YY -0.00038 0.00355 118 4ZZ -0.00021 -0.00054 0.00259 119 4XY 0.00000 0.00000 0.00000 0.00351 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00234 121 4YZ 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 0.00003 -0.00002 0.00002 0.00001 0.00002 124 2PX 0.00016 -0.00007 0.00010 0.00001 0.00013 125 2PY -0.00002 0.00000 -0.00001 0.00000 0.00001 126 2PZ 0.00008 -0.00003 0.00001 0.00002 0.00003 127 3S -0.00025 -0.00017 0.00033 0.00002 0.00006 128 3PX 0.00049 -0.00061 0.00059 -0.00015 0.00008 129 3PY 0.00008 0.00004 -0.00007 -0.00008 -0.00003 130 3PZ 0.00008 -0.00019 0.00004 -0.00007 0.00001 131 4XX -0.00001 0.00000 0.00000 0.00000 0.00002 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00002 0.00000 0.00000 0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00003 -0.00002 0.00002 0.00001 0.00002 139 2PX 0.00016 -0.00007 0.00010 0.00001 0.00013 140 2PY -0.00002 0.00000 -0.00001 0.00000 0.00001 141 2PZ 0.00008 -0.00003 0.00001 0.00002 0.00003 142 3S -0.00025 -0.00017 0.00033 0.00002 0.00006 143 3PX 0.00049 -0.00061 0.00059 -0.00015 0.00008 144 3PY 0.00008 0.00004 -0.00007 -0.00008 -0.00003 145 3PZ 0.00008 -0.00019 0.00004 -0.00007 0.00001 146 4XX -0.00001 0.00000 0.00000 0.00000 0.00002 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00002 0.00000 0.00000 0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S -0.00138 -0.00137 0.00799 0.00000 0.00139 153 2S -0.00403 -0.00220 0.00714 0.00000 0.00042 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00003 0.00000 -0.00003 0.00000 -0.00002 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00003 0.00000 -0.00003 0.00000 -0.00002 158 21 H 1S 0.00400 -0.00149 -0.00043 0.00000 0.00467 159 2S 0.00634 -0.00354 -0.00223 0.00000 0.00131 160 22 O 1S 0.00001 -0.00008 0.00000 -0.00009 0.00000 161 2S -0.00014 0.00203 -0.00023 0.00192 0.00007 162 2PX -0.00045 0.00292 -0.00012 0.00030 0.00014 163 2PY 0.00103 -0.00052 -0.00029 0.00429 0.00043 164 2PZ 0.00029 0.00023 0.00016 0.00062 0.00060 165 3S -0.00103 0.00608 -0.00190 0.00162 -0.00005 166 3PX -0.00174 0.00421 -0.00015 0.00001 -0.00003 167 3PY 0.00219 -0.00090 -0.00117 0.00175 0.00027 168 3PZ 0.00082 0.00017 -0.00027 0.00038 0.00127 169 4XX 0.00001 -0.00014 0.00002 0.00000 -0.00001 170 4YY 0.00016 -0.00006 -0.00006 0.00028 0.00007 171 4ZZ -0.00004 -0.00004 0.00004 -0.00007 -0.00001 172 4XY -0.00006 0.00019 -0.00002 0.00001 0.00000 173 4XZ 0.00000 -0.00003 -0.00001 0.00001 -0.00001 174 4YZ 0.00000 0.00002 0.00001 0.00001 0.00007 175 23 O 1S 0.00001 -0.00008 0.00000 -0.00009 0.00000 176 2S -0.00014 0.00203 -0.00023 0.00192 0.00007 177 2PX -0.00045 0.00292 -0.00012 0.00030 0.00014 178 2PY 0.00103 -0.00052 -0.00029 0.00429 0.00043 179 2PZ 0.00029 0.00023 0.00016 0.00062 0.00060 180 3S -0.00103 0.00608 -0.00190 0.00162 -0.00005 181 3PX -0.00174 0.00421 -0.00015 0.00001 -0.00003 182 3PY 0.00219 -0.00090 -0.00117 0.00175 0.00027 183 3PZ 0.00082 0.00017 -0.00027 0.00038 0.00127 184 4XX 0.00001 -0.00014 0.00002 0.00000 -0.00001 185 4YY 0.00016 -0.00006 -0.00006 0.00028 0.00007 186 4ZZ -0.00004 -0.00004 0.00004 -0.00007 -0.00001 187 4XY -0.00006 0.00019 -0.00002 0.00001 0.00000 188 4XZ 0.00000 -0.00003 -0.00001 0.00001 -0.00001 189 4YZ 0.00000 0.00002 0.00001 0.00001 0.00007 121 122 123 124 125 121 4YZ 0.00183 122 16 C 1S 0.00000 2.05261 123 2S 0.00000 -0.01388 0.33257 124 2PX 0.00006 0.00000 0.00000 0.35371 125 2PY 0.00000 0.00000 0.00000 0.00000 0.42805 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00002 -0.03169 0.22154 0.00000 0.00000 128 3PX 0.00010 0.00000 0.00000 0.10357 0.00000 129 3PY -0.00002 0.00000 0.00000 0.00000 0.06761 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00001 -0.00098 -0.00823 0.00000 0.00000 132 4YY 0.00000 -0.00136 -0.00089 0.00000 0.00000 133 4ZZ 0.00000 -0.00119 -0.00395 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 C 1S 0.00000 0.00000 -0.00066 0.00000 -0.00298 138 2S 0.00000 -0.00066 0.01406 0.00000 0.04390 139 2PX 0.00006 0.00000 0.00000 0.01689 0.00000 140 2PY 0.00000 -0.00298 0.04391 0.00000 0.10306 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00002 0.00022 0.00850 0.00000 0.03419 143 3PX 0.00010 0.00000 0.00000 0.02495 0.00000 144 3PY -0.00002 -0.00027 0.01059 0.00000 0.01765 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00001 0.00000 -0.00058 0.00000 -0.00161 147 4YY 0.00000 -0.00028 0.00372 0.00000 0.00305 148 4ZZ 0.00000 0.00000 -0.00072 0.00000 -0.00139 149 4XY 0.00000 0.00000 0.00000 0.00216 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00018 0.00049 0.00002 154 19 H 1S 0.00000 -0.00228 0.03690 0.00793 0.03847 155 2S -0.00001 -0.00156 0.01878 0.00288 0.02289 156 20 H 1S 0.00000 0.00000 -0.00021 -0.00002 -0.00048 157 2S -0.00001 0.00025 -0.00404 -0.00034 -0.00663 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 -0.00004 0.00100 0.00005 160 22 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 161 2S 0.00020 0.00000 -0.00003 -0.00003 -0.00007 162 2PX 0.00065 0.00000 -0.00004 0.00007 -0.00016 163 2PY 0.00050 0.00000 -0.00017 -0.00008 -0.00034 164 2PZ 0.00100 0.00000 0.00001 -0.00008 -0.00013 165 3S 0.00003 -0.00001 -0.00011 -0.00115 0.00120 166 3PX 0.00046 0.00003 -0.00090 0.00052 -0.00165 167 3PY 0.00018 0.00012 -0.00335 -0.00153 -0.00361 168 3PZ 0.00210 -0.00001 0.00029 -0.00155 -0.00159 169 4XX -0.00002 0.00000 0.00000 -0.00001 -0.00004 170 4YY 0.00003 0.00000 -0.00003 -0.00001 -0.00006 171 4ZZ -0.00001 0.00000 0.00000 0.00002 -0.00002 172 4XY 0.00005 0.00000 0.00002 0.00002 0.00012 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 174 4YZ 0.00011 0.00000 0.00001 0.00001 0.00006 175 23 O 1S -0.00001 0.00000 -0.00007 -0.00042 -0.00007 176 2S 0.00020 -0.00002 0.00123 0.00793 0.00179 177 2PX 0.00065 -0.00023 0.01163 0.01475 0.00636 178 2PY 0.00050 -0.00005 0.00233 0.00492 -0.00073 179 2PZ 0.00100 -0.00013 0.00563 0.02017 0.00360 180 3S 0.00003 0.00037 -0.00405 0.00778 -0.00266 181 3PX 0.00046 -0.00205 0.02126 0.00872 0.00721 182 3PY 0.00018 -0.00079 0.00710 0.00656 -0.00457 183 3PZ 0.00210 -0.00126 0.01050 0.02146 0.00438 184 4XX -0.00002 -0.00006 0.00082 -0.00105 0.00079 185 4YY 0.00003 -0.00001 0.00013 0.00047 0.00000 186 4ZZ -0.00001 -0.00002 0.00024 0.00134 0.00049 187 4XY 0.00005 -0.00007 0.00081 0.00074 0.00022 188 4XZ 0.00000 -0.00016 0.00148 0.00068 0.00040 189 4YZ 0.00011 -0.00005 0.00045 0.00134 0.00014 126 127 128 129 130 126 2PZ 0.37249 127 3S 0.00000 0.29974 128 3PX 0.00000 0.00000 0.12474 129 3PY 0.00000 0.00000 0.00000 0.05431 130 3PZ 0.08661 0.00000 0.00000 0.00000 0.08173 131 4XX 0.00000 -0.00569 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00013 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00315 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 C 1S 0.00000 0.00022 0.00000 -0.00027 0.00000 138 2S 0.00000 0.00850 0.00000 0.01059 0.00000 139 2PX 0.00000 0.00000 0.02495 0.00000 0.00000 140 2PY 0.00000 0.03420 0.00000 0.01765 0.00000 141 2PZ 0.01345 0.00000 0.00000 0.00000 0.02000 142 3S 0.00000 -0.02067 0.00000 -0.00417 0.00000 143 3PX 0.00000 0.00000 0.03516 0.00000 0.00000 144 3PY 0.00000 -0.00416 0.00000 0.00160 0.00000 145 3PZ 0.02000 0.00000 0.00000 0.00000 0.02759 146 4XX 0.00000 -0.00086 0.00000 -0.00173 0.00000 147 4YY 0.00000 0.00373 0.00000 0.00134 0.00000 148 4ZZ 0.00000 -0.00221 0.00000 -0.00081 0.00000 149 4XY 0.00000 0.00000 0.00129 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00225 0.00000 0.00000 0.00000 0.00098 152 18 H 1S 0.00000 0.00021 0.00022 -0.00007 0.00011 153 2S 0.00017 0.00178 0.00190 -0.00023 0.00034 154 19 H 1S 0.05132 0.05109 0.00330 0.01136 0.02349 155 2S 0.03191 0.03020 -0.00079 0.00771 0.02377 156 20 H 1S 0.00001 -0.00438 -0.00015 -0.00396 0.00001 157 2S -0.00022 -0.01600 -0.00044 -0.00968 0.00022 158 21 H 1S 0.00000 -0.00005 0.00032 0.00003 0.00001 159 2S -0.00012 -0.00222 0.00603 0.00084 -0.00068 160 22 O 1S 0.00000 -0.00013 0.00000 -0.00014 -0.00001 161 2S -0.00003 0.00200 0.00009 0.00147 0.00034 162 2PX -0.00005 -0.00074 0.00019 -0.00020 -0.00007 163 2PY -0.00005 -0.00427 0.00105 -0.00423 0.00087 164 2PZ 0.00003 0.00027 -0.00124 -0.00151 -0.00029 165 3S -0.00084 0.01262 -0.00128 0.00962 -0.00039 166 3PX -0.00102 -0.00356 -0.00142 0.00009 -0.00098 167 3PY -0.00042 -0.01641 0.00199 -0.01059 0.00303 168 3PZ -0.00018 0.00197 -0.00482 -0.00484 -0.00248 169 4XX 0.00002 0.00004 -0.00009 -0.00019 0.00016 170 4YY 0.00001 -0.00062 0.00005 -0.00056 0.00015 171 4ZZ 0.00000 -0.00011 0.00011 -0.00017 -0.00006 172 4XY 0.00000 0.00000 0.00001 0.00010 0.00000 173 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 174 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 175 23 O 1S -0.00030 0.00133 0.00029 -0.00027 0.00045 176 2S 0.00540 -0.02021 -0.00428 0.00287 -0.00588 177 2PX 0.01937 0.00349 0.00051 0.00069 0.00347 178 2PY 0.00370 0.00289 -0.00129 0.00461 0.00029 179 2PZ 0.00309 0.00684 0.00777 0.00155 -0.00120 180 3S 0.00959 -0.06296 -0.01156 0.00244 -0.01076 181 3PX 0.01956 0.00095 -0.00193 -0.00011 0.00196 182 3PY 0.00651 0.00839 -0.00310 0.01105 0.00115 183 3PZ -0.00174 0.01610 0.00886 0.00298 -0.00697 184 4XX 0.00109 0.00153 -0.00127 0.00052 0.00104 185 4YY 0.00044 0.00058 -0.00036 -0.00023 0.00029 186 4ZZ -0.00045 0.00101 0.00207 0.00016 -0.00055 187 4XY 0.00104 0.00017 0.00001 0.00020 0.00006 188 4XZ 0.00008 0.00042 0.00000 0.00004 0.00005 189 4YZ 0.00010 0.00017 0.00020 0.00012 0.00001 131 132 133 134 135 131 4XX 0.00257 132 4YY -0.00022 0.00122 133 4ZZ -0.00017 -0.00012 0.00177 134 4XY 0.00000 0.00000 0.00000 0.00157 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 -0.00028 0.00000 0.00000 0.00000 138 2S -0.00058 0.00372 -0.00072 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00216 0.00000 140 2PY -0.00161 0.00305 -0.00139 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00086 0.00373 -0.00221 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00129 0.00000 144 3PY -0.00173 0.00134 -0.00081 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00004 -0.00004 0.00000 0.00000 0.00000 147 4YY -0.00004 -0.00006 -0.00004 0.00000 0.00000 148 4ZZ 0.00000 -0.00004 0.00005 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00004 0.00001 -0.00007 -0.00001 -0.00002 154 19 H 1S -0.00138 -0.00041 0.00209 0.00064 0.00044 155 2S -0.00261 -0.00056 0.00337 0.00014 0.00008 156 20 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 157 2S 0.00021 -0.00032 0.00033 0.00001 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00023 0.00000 0.00009 0.00002 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 0.00000 0.00001 0.00000 0.00001 0.00000 163 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 164 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 165 3S -0.00004 0.00013 -0.00001 -0.00002 -0.00004 166 3PX -0.00006 0.00010 0.00010 0.00006 0.00000 167 3PY -0.00001 0.00038 -0.00004 0.00008 -0.00004 168 3PZ 0.00005 0.00007 -0.00003 0.00006 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 175 23 O 1S -0.00004 0.00000 -0.00001 -0.00005 -0.00009 176 2S 0.00111 -0.00019 0.00021 0.00087 0.00166 177 2PX -0.00088 -0.00052 0.00162 0.00035 0.00279 178 2PY 0.00079 0.00017 0.00032 0.00028 0.00123 179 2PZ 0.00394 -0.00025 -0.00069 0.00138 0.00027 180 3S 0.00123 -0.00005 0.00061 0.00101 0.00119 181 3PX -0.00176 -0.00162 0.00391 -0.00001 0.00080 182 3PY 0.00111 -0.00053 0.00066 0.00077 0.00085 183 3PZ 0.00637 -0.00071 -0.00229 0.00089 -0.00001 184 4XX -0.00004 -0.00001 0.00005 0.00002 0.00001 185 4YY 0.00008 -0.00004 0.00003 0.00002 0.00010 186 4ZZ 0.00009 0.00000 -0.00003 0.00002 -0.00002 187 4XY -0.00006 0.00000 0.00004 0.00000 0.00011 188 4XZ -0.00001 -0.00003 0.00000 0.00003 0.00007 189 4YZ 0.00018 0.00000 -0.00003 -0.00002 0.00002 136 137 138 139 140 136 4YZ 0.00181 137 17 C 1S 0.00000 2.05261 138 2S 0.00000 -0.01388 0.33256 139 2PX 0.00000 0.00000 0.00000 0.35371 140 2PY 0.00000 0.00000 0.00000 0.00000 0.42804 141 2PZ 0.00225 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.03169 0.22154 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.10357 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.06761 145 3PZ 0.00098 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 -0.00098 -0.00823 0.00000 0.00000 147 4YY 0.00000 -0.00136 -0.00089 0.00000 0.00000 148 4ZZ 0.00000 -0.00119 -0.00395 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ -0.00018 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00018 0.00049 0.00002 154 19 H 1S 0.00359 0.00000 -0.00021 -0.00002 -0.00048 155 2S 0.00064 0.00025 -0.00404 -0.00034 -0.00663 156 20 H 1S 0.00004 -0.00228 0.03690 0.00793 0.03846 157 2S 0.00022 -0.00156 0.01879 0.00288 0.02289 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00001 0.00000 -0.00004 0.00100 0.00005 160 22 O 1S 0.00000 0.00000 -0.00007 -0.00042 -0.00007 161 2S 0.00000 -0.00002 0.00123 0.00793 0.00179 162 2PX 0.00001 -0.00023 0.01163 0.01475 0.00636 163 2PY 0.00001 -0.00005 0.00233 0.00492 -0.00073 164 2PZ 0.00000 -0.00013 0.00563 0.02017 0.00360 165 3S 0.00002 0.00037 -0.00405 0.00779 -0.00266 166 3PX 0.00008 -0.00205 0.02126 0.00872 0.00721 167 3PY 0.00013 -0.00079 0.00710 0.00656 -0.00457 168 3PZ -0.00001 -0.00126 0.01050 0.02146 0.00438 169 4XX 0.00000 -0.00006 0.00082 -0.00105 0.00079 170 4YY 0.00000 -0.00001 0.00013 0.00047 0.00000 171 4ZZ 0.00000 -0.00002 0.00024 0.00134 0.00049 172 4XY 0.00000 -0.00007 0.00081 0.00074 0.00022 173 4XZ 0.00000 -0.00016 0.00148 0.00068 0.00040 174 4YZ 0.00000 -0.00005 0.00045 0.00134 0.00014 175 23 O 1S -0.00003 0.00000 0.00000 0.00000 0.00000 176 2S 0.00057 0.00000 -0.00003 -0.00003 -0.00007 177 2PX 0.00102 0.00000 -0.00004 0.00007 -0.00016 178 2PY 0.00016 0.00000 -0.00017 -0.00008 -0.00034 179 2PZ 0.00003 0.00000 0.00001 -0.00008 -0.00013 180 3S 0.00077 -0.00001 -0.00011 -0.00115 0.00120 181 3PX 0.00057 0.00003 -0.00090 0.00052 -0.00165 182 3PY 0.00048 0.00012 -0.00335 -0.00153 -0.00361 183 3PZ 0.00000 -0.00001 0.00029 -0.00155 -0.00159 184 4XX -0.00002 0.00000 0.00000 -0.00001 -0.00004 185 4YY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 186 4ZZ -0.00001 0.00000 0.00000 0.00002 -0.00002 187 4XY -0.00003 0.00000 0.00002 0.00002 0.00012 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 189 4YZ 0.00000 0.00000 0.00001 0.00001 0.00006 141 142 143 144 145 141 2PZ 0.37249 142 3S 0.00000 0.29975 143 3PX 0.00000 0.00000 0.12474 144 3PY 0.00000 0.00000 0.00000 0.05431 145 3PZ 0.08661 0.00000 0.00000 0.00000 0.08173 146 4XX 0.00000 -0.00569 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00013 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00315 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00021 0.00022 -0.00007 0.00011 153 2S 0.00017 0.00178 0.00190 -0.00023 0.00034 154 19 H 1S 0.00001 -0.00438 -0.00015 -0.00396 0.00001 155 2S -0.00022 -0.01601 -0.00044 -0.00968 0.00022 156 20 H 1S 0.05133 0.05109 0.00330 0.01136 0.02349 157 2S 0.03191 0.03020 -0.00079 0.00771 0.02377 158 21 H 1S 0.00000 -0.00005 0.00032 0.00003 0.00001 159 2S -0.00012 -0.00222 0.00603 0.00084 -0.00068 160 22 O 1S -0.00030 0.00133 0.00029 -0.00027 0.00045 161 2S 0.00540 -0.02021 -0.00428 0.00287 -0.00588 162 2PX 0.01937 0.00349 0.00051 0.00069 0.00347 163 2PY 0.00370 0.00289 -0.00129 0.00461 0.00029 164 2PZ 0.00309 0.00684 0.00777 0.00155 -0.00120 165 3S 0.00959 -0.06296 -0.01156 0.00244 -0.01076 166 3PX 0.01956 0.00095 -0.00193 -0.00011 0.00196 167 3PY 0.00651 0.00839 -0.00310 0.01104 0.00115 168 3PZ -0.00174 0.01610 0.00886 0.00298 -0.00697 169 4XX 0.00109 0.00153 -0.00127 0.00052 0.00103 170 4YY 0.00044 0.00058 -0.00036 -0.00023 0.00029 171 4ZZ -0.00045 0.00101 0.00207 0.00016 -0.00055 172 4XY 0.00104 0.00017 0.00001 0.00020 0.00006 173 4XZ 0.00008 0.00042 0.00000 0.00004 0.00005 174 4YZ 0.00010 0.00017 0.00020 0.00012 0.00001 175 23 O 1S 0.00000 -0.00013 0.00000 -0.00014 -0.00001 176 2S -0.00003 0.00200 0.00009 0.00147 0.00034 177 2PX -0.00005 -0.00074 0.00019 -0.00020 -0.00007 178 2PY -0.00005 -0.00427 0.00105 -0.00423 0.00087 179 2PZ 0.00003 0.00027 -0.00124 -0.00151 -0.00029 180 3S -0.00084 0.01262 -0.00127 0.00962 -0.00039 181 3PX -0.00102 -0.00356 -0.00142 0.00009 -0.00098 182 3PY -0.00042 -0.01640 0.00199 -0.01059 0.00302 183 3PZ -0.00018 0.00197 -0.00483 -0.00484 -0.00247 184 4XX 0.00002 0.00004 -0.00009 -0.00019 0.00016 185 4YY 0.00001 -0.00062 0.00005 -0.00056 0.00015 186 4ZZ 0.00000 -0.00011 0.00011 -0.00017 -0.00006 187 4XY 0.00000 0.00000 0.00001 0.00010 0.00000 188 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 189 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 146 147 148 149 150 146 4XX 0.00257 147 4YY -0.00022 0.00122 148 4ZZ -0.00017 -0.00012 0.00177 149 4XY 0.00000 0.00000 0.00000 0.00157 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00004 0.00001 -0.00007 -0.00001 -0.00002 154 19 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 155 2S 0.00021 -0.00032 0.00033 0.00001 0.00001 156 20 H 1S -0.00138 -0.00041 0.00210 0.00064 0.00044 157 2S -0.00261 -0.00056 0.00337 0.00014 0.00008 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00023 0.00000 0.00009 0.00002 0.00001 160 22 O 1S -0.00004 0.00000 -0.00001 -0.00005 -0.00009 161 2S 0.00111 -0.00019 0.00021 0.00087 0.00166 162 2PX -0.00088 -0.00052 0.00162 0.00035 0.00279 163 2PY 0.00079 0.00017 0.00032 0.00028 0.00123 164 2PZ 0.00394 -0.00025 -0.00069 0.00138 0.00027 165 3S 0.00123 -0.00005 0.00061 0.00101 0.00119 166 3PX -0.00176 -0.00162 0.00391 -0.00001 0.00080 167 3PY 0.00111 -0.00053 0.00066 0.00077 0.00085 168 3PZ 0.00637 -0.00071 -0.00229 0.00089 -0.00001 169 4XX -0.00004 -0.00001 0.00005 0.00002 0.00001 170 4YY 0.00008 -0.00004 0.00003 0.00002 0.00010 171 4ZZ 0.00009 0.00000 -0.00003 0.00002 -0.00002 172 4XY -0.00006 0.00000 0.00004 0.00000 0.00011 173 4XZ -0.00001 -0.00003 0.00000 0.00003 0.00007 174 4YZ 0.00018 0.00000 -0.00003 -0.00002 0.00002 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 0.00001 0.00000 0.00001 0.00000 178 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 179 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 180 3S -0.00004 0.00013 -0.00001 -0.00002 -0.00004 181 3PX -0.00006 0.00010 0.00010 0.00006 0.00000 182 3PY -0.00001 0.00038 -0.00004 0.00008 -0.00004 183 3PZ 0.00005 0.00007 -0.00003 0.00006 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 151 152 153 154 155 151 4YZ 0.00181 152 18 H 1S 0.00000 0.22384 153 2S 0.00000 0.11188 0.15546 154 19 H 1S 0.00004 0.00000 -0.00001 0.21512 155 2S 0.00022 -0.00001 -0.00030 0.10465 0.14253 156 20 H 1S 0.00359 0.00000 -0.00001 0.00000 -0.00011 157 2S 0.00064 -0.00001 -0.00030 -0.00011 -0.00002 158 21 H 1S 0.00000 -0.00071 -0.01130 0.00000 0.00002 159 2S -0.00001 -0.01252 -0.04312 0.00002 0.00069 160 22 O 1S -0.00003 0.00000 0.00008 0.00000 0.00000 161 2S 0.00057 -0.00006 -0.00110 0.00000 0.00002 162 2PX 0.00102 0.00000 0.00071 0.00000 0.00009 163 2PY 0.00016 -0.00004 -0.00113 0.00000 0.00014 164 2PZ 0.00003 -0.00019 -0.00457 0.00000 -0.00001 165 3S 0.00077 -0.00220 -0.00661 0.00001 -0.00002 166 3PX 0.00057 0.00067 0.00501 0.00002 0.00085 167 3PY 0.00048 -0.00045 -0.00346 0.00003 0.00113 168 3PZ 0.00000 -0.00420 -0.01725 0.00001 -0.00016 169 4XX -0.00002 0.00001 -0.00005 0.00000 0.00000 170 4YY 0.00001 0.00000 -0.00021 0.00000 0.00002 171 4ZZ -0.00001 0.00005 0.00068 0.00000 0.00000 172 4XY -0.00003 0.00001 0.00002 0.00000 0.00000 173 4XZ 0.00000 0.00006 0.00016 0.00000 0.00000 174 4YZ 0.00000 0.00003 -0.00006 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00008 0.00000 0.00013 176 2S 0.00000 -0.00006 -0.00110 -0.00005 -0.00188 177 2PX 0.00001 0.00000 0.00071 -0.00002 -0.00014 178 2PY 0.00001 -0.00004 -0.00113 -0.00001 -0.00015 179 2PZ 0.00000 -0.00019 -0.00457 -0.00014 -0.00395 180 3S 0.00002 -0.00220 -0.00661 -0.00231 -0.01051 181 3PX 0.00008 0.00066 0.00501 0.00014 0.00252 182 3PY 0.00013 -0.00045 -0.00347 -0.00014 -0.00045 183 3PZ -0.00001 -0.00420 -0.01725 -0.00334 -0.01531 184 4XX 0.00000 0.00001 -0.00005 0.00002 0.00006 185 4YY 0.00000 0.00000 -0.00021 0.00000 0.00015 186 4ZZ 0.00000 0.00005 0.00068 0.00005 0.00026 187 4XY 0.00000 0.00001 0.00002 0.00001 0.00002 188 4XZ 0.00000 0.00006 0.00016 0.00005 0.00006 189 4YZ 0.00000 0.00003 -0.00006 0.00001 0.00004 156 157 158 159 160 156 20 H 1S 0.21512 157 2S 0.10465 0.14253 158 21 H 1S 0.00000 0.00002 0.22402 159 2S 0.00002 0.00069 0.12519 0.21158 160 22 O 1S 0.00000 0.00013 0.00000 0.00001 2.07561 161 2S -0.00005 -0.00188 -0.00004 -0.00042 -0.04155 162 2PX -0.00002 -0.00014 -0.00022 -0.00591 0.00000 163 2PY -0.00001 -0.00015 -0.00003 -0.00110 0.00000 164 2PZ -0.00014 -0.00395 -0.00004 -0.00126 0.00000 165 3S -0.00231 -0.01051 -0.00132 0.00072 -0.04121 166 3PX 0.00014 0.00252 -0.00548 -0.02470 0.00000 167 3PY -0.00014 -0.00045 -0.00051 -0.00359 0.00000 168 3PZ -0.00334 -0.01532 -0.00094 -0.00543 0.00000 169 4XX 0.00002 0.00006 0.00008 0.00050 -0.00054 170 4YY 0.00000 0.00015 0.00000 -0.00032 -0.00042 171 4ZZ 0.00005 0.00026 -0.00001 -0.00031 -0.00043 172 4XY 0.00001 0.00002 0.00002 -0.00016 0.00000 173 4XZ 0.00005 0.00006 0.00001 0.00003 0.00000 174 4YZ 0.00001 0.00004 0.00000 -0.00002 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 176 2S 0.00000 0.00002 -0.00004 -0.00042 0.00000 177 2PX 0.00000 0.00009 -0.00022 -0.00591 0.00000 178 2PY 0.00000 0.00014 -0.00003 -0.00110 0.00000 179 2PZ 0.00000 -0.00001 -0.00004 -0.00126 0.00000 180 3S 0.00001 -0.00002 -0.00132 0.00072 -0.00001 181 3PX 0.00002 0.00085 -0.00548 -0.02470 0.00000 182 3PY 0.00003 0.00113 -0.00051 -0.00359 0.00003 183 3PZ 0.00001 -0.00016 -0.00094 -0.00543 0.00000 184 4XX 0.00000 0.00000 0.00008 0.00050 0.00000 185 4YY 0.00000 0.00002 0.00000 -0.00032 0.00000 186 4ZZ 0.00000 0.00000 -0.00001 -0.00031 0.00000 187 4XY 0.00000 0.00000 0.00002 -0.00016 0.00000 188 4XZ 0.00000 0.00000 0.00001 0.00003 0.00000 189 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 161 162 163 164 165 161 2S 0.50274 162 2PX 0.00000 0.61891 163 2PY 0.00000 0.00000 0.66751 164 2PZ 0.00000 0.00000 0.00000 0.74389 165 3S 0.45391 0.00000 0.00000 0.00000 0.76070 166 3PX 0.00000 0.18661 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.21362 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 0.23554 167 3PY 0.00000 0.27450 168 3PZ 0.00000 0.00000 0.33563 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 0.61891 178 2PY 0.00000 0.00000 0.66750 179 2PZ 0.00000 0.00000 0.00000 0.74388 180 3S 0.45391 0.00000 0.00000 0.00000 0.76071 181 3PX 0.00000 0.18661 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 -0.00755 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 0.23555 182 3PY 0.00000 0.27450 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 1.99196 2 2S 0.70788 3 2PX 0.60697 4 2PY 0.74878 5 2PZ 0.72128 6 3S 0.49775 7 3PX 0.40280 8 3PY 0.20002 9 3PZ 0.21533 10 4XX -0.01974 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70788 18 2PX 0.60695 19 2PY 0.74878 20 2PZ 0.72129 21 3S 0.49775 22 3PX 0.40281 23 3PY 0.20002 24 3PZ 0.21533 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00312 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60225 34 2PY 0.72574 35 2PZ 0.69718 36 3S 0.58678 37 3PX 0.33973 38 3PY 0.24542 39 3PZ 0.24616 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 1.99218 47 2S 0.68146 48 2PX 0.70887 49 2PY 0.68425 50 2PZ 0.71024 51 3S 0.58576 52 3PX 0.31162 53 3PY 0.27242 54 3PZ 0.30475 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00713 59 4XZ 0.00535 60 4YZ 0.00752 61 5 C 1S 1.99218 62 2S 0.68146 63 2PX 0.70886 64 2PY 0.68425 65 2PZ 0.71024 66 3S 0.58576 67 3PX 0.31162 68 3PY 0.27242 69 3PZ 0.30475 70 4XX 0.00442 71 4YY -0.00230 72 4ZZ 0.00462 73 4XY 0.00713 74 4XZ 0.00536 75 4YZ 0.00752 76 6 C 1S 1.99262 77 2S 0.70375 78 2PX 0.60227 79 2PY 0.72574 80 2PZ 0.69716 81 3S 0.58679 82 3PX 0.33967 83 3PY 0.24544 84 3PZ 0.24619 85 4XX -0.01606 86 4YY 0.01166 87 4ZZ -0.00554 88 4XY 0.00345 89 4XZ 0.00783 90 4YZ 0.00693 91 7 H 1S 0.53326 92 2S 0.34344 93 8 H 1S 0.53326 94 2S 0.34344 95 9 H 1S 0.53316 96 2S 0.34211 97 10 H 1S 0.52925 98 2S 0.32172 99 11 H 1S 0.52925 100 2S 0.32172 101 12 H 1S 0.53316 102 2S 0.34211 103 13 H 1S 0.53342 104 2S 0.33924 105 14 H 1S 0.53342 106 2S 0.33924 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67630 110 2PY 0.53366 111 2PZ 0.77484 112 3S 0.44896 113 3PX 0.18877 114 3PY 0.10122 115 3PZ 0.28848 116 4XX 0.00761 117 4YY 0.00403 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01634 121 4YZ 0.01270 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60644 125 2PY 0.75458 126 2PZ 0.64390 127 3S 0.48907 128 3PX 0.27376 129 3PY 0.17607 130 3PZ 0.24777 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70367 139 2PX 0.60645 140 2PY 0.75457 141 2PZ 0.64391 142 3S 0.48908 143 3PX 0.27376 144 3PY 0.17607 145 3PZ 0.24777 146 4XX -0.00674 147 4YY 0.00492 148 4ZZ -0.00147 149 4XY 0.01211 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54105 153 2S 0.30638 154 19 H 1S 0.52886 155 2S 0.31107 156 20 H 1S 0.52886 157 2S 0.31108 158 21 H 1S 0.54065 159 2S 0.33336 160 22 O 1S 1.99235 161 2S 0.89848 162 2PX 0.90461 163 2PY 0.96626 164 2PZ 1.04403 165 3S 1.01130 166 3PX 0.48630 167 3PY 0.56109 168 3PZ 0.60067 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90461 178 2PY 0.96625 179 2PZ 1.04402 180 3S 1.01131 181 3PX 0.48632 182 3PY 0.56109 183 3PZ 0.60066 184 4XX 0.00298 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 4.863757 0.513844 -0.040451 -0.030119 -0.024796 0.567546 2 C 0.513844 4.863702 0.567570 -0.024796 -0.030113 -0.040453 3 C -0.040451 0.567570 4.996728 0.371246 -0.035094 -0.023076 4 C -0.030119 -0.024796 0.371246 5.075077 0.329149 -0.035088 5 C -0.024796 -0.030113 -0.035094 0.329149 5.075074 0.371234 6 C 0.567546 -0.040453 -0.023076 -0.035088 0.371234 4.996766 7 H 0.366955 -0.050068 0.005862 -0.000116 0.005622 -0.049075 8 H -0.050069 0.366953 -0.049075 0.005622 -0.000116 0.005863 9 H 0.007058 -0.038390 0.361728 -0.053191 0.005215 0.000197 10 H 0.001826 -0.005803 -0.034288 0.368642 -0.035154 0.002207 11 H -0.005809 0.001828 0.002204 -0.035156 0.368644 -0.034292 12 H -0.038391 0.007059 0.000197 0.005215 -0.053189 0.361729 13 H 0.003490 0.000899 0.001630 -0.028746 0.356916 -0.037703 14 H 0.000899 0.003489 -0.037712 0.356908 -0.028744 0.001627 15 C 0.002095 0.002094 0.001062 0.000003 0.000003 0.001063 16 C -0.027143 -0.014276 0.108675 -0.016326 -0.008677 -0.005099 17 C -0.014284 -0.027135 -0.005098 -0.008676 -0.016336 0.108687 18 H -0.000026 -0.000026 0.000223 -0.000003 -0.000003 0.000223 19 H 0.001156 -0.000242 -0.025384 -0.002068 0.000178 0.001566 20 H -0.000241 0.001155 0.001567 0.000177 -0.002064 -0.025388 21 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000105 22 O 0.001623 0.002494 -0.000063 0.000172 0.000367 -0.020451 23 O 0.002496 0.001624 -0.020442 0.000366 0.000172 -0.000063 7 8 9 10 11 12 1 C 0.366955 -0.050069 0.007058 0.001826 -0.005809 -0.038391 2 C -0.050068 0.366953 -0.038390 -0.005803 0.001828 0.007059 3 C 0.005862 -0.049075 0.361728 -0.034288 0.002204 0.000197 4 C -0.000116 0.005622 -0.053191 0.368642 -0.035156 0.005215 5 C 0.005622 -0.000116 0.005215 -0.035154 0.368644 -0.053189 6 C -0.049075 0.005863 0.000197 0.002207 -0.034292 0.361729 7 H 0.612025 -0.007056 -0.000146 -0.000002 -0.000064 -0.007911 8 H -0.007056 0.612028 -0.007911 -0.000064 -0.000002 -0.000146 9 H -0.000146 -0.007911 0.610153 -0.000543 -0.000109 -0.000003 10 H -0.000002 -0.000064 -0.000543 0.601475 -0.010680 -0.000109 11 H -0.000064 -0.000002 -0.000109 -0.010680 0.601470 -0.000541 12 H -0.007911 -0.000146 -0.000003 -0.000109 -0.000541 0.610149 13 H -0.000185 0.000016 -0.000165 0.004710 -0.043446 -0.001213 14 H 0.000016 -0.000185 -0.001210 -0.043451 0.004712 -0.000165 15 C 0.000109 0.000109 -0.000074 0.000000 0.000000 -0.000074 16 C 0.000247 0.000046 -0.008924 0.002106 0.000388 0.000945 17 C 0.000046 0.000247 0.000944 0.000388 0.002107 -0.008927 18 H 0.000088 0.000087 0.000003 0.000000 0.000000 0.000003 19 H 0.000012 -0.000105 0.000007 -0.000275 0.000014 -0.000045 20 H -0.000105 0.000012 -0.000045 0.000014 -0.000275 0.000006 21 H 0.000002 0.000002 0.000000 0.000000 0.000000 0.000000 22 O 0.000455 -0.000013 -0.000014 -0.000001 -0.000024 0.000695 23 O -0.000013 0.000455 0.000694 -0.000024 -0.000001 -0.000014 13 14 15 16 17 18 1 C 0.003490 0.000899 0.002095 -0.027143 -0.014284 -0.000026 2 C 0.000899 0.003489 0.002094 -0.014276 -0.027135 -0.000026 3 C 0.001630 -0.037712 0.001062 0.108675 -0.005098 0.000223 4 C -0.028746 0.356908 0.000003 -0.016326 -0.008676 -0.000003 5 C 0.356916 -0.028744 0.000003 -0.008677 -0.016336 -0.000003 6 C -0.037703 0.001627 0.001063 -0.005099 0.108687 0.000223 7 H -0.000185 0.000016 0.000109 0.000247 0.000046 0.000088 8 H 0.000016 -0.000185 0.000109 0.000046 0.000247 0.000087 9 H -0.000165 -0.001210 -0.000074 -0.008924 0.000944 0.000003 10 H 0.004710 -0.043451 0.000000 0.002106 0.000388 0.000000 11 H -0.043446 0.004712 0.000000 0.000388 0.002107 0.000000 12 H -0.001213 -0.000165 -0.000074 0.000945 -0.008927 0.000003 13 H 0.625232 -0.011487 -0.000011 0.000464 -0.005285 -0.000001 14 H -0.011487 0.625255 -0.000011 -0.005291 0.000464 -0.000001 15 C -0.000011 -0.000011 4.653407 -0.062518 -0.062521 0.370052 16 C 0.000464 -0.005291 -0.062518 4.925866 0.511375 0.005088 17 C -0.005285 0.000464 -0.062521 0.511375 4.925870 0.005088 18 H -0.000001 -0.000001 0.370052 0.005088 0.005088 0.603048 19 H -0.000510 0.007915 0.005512 0.363409 -0.045554 -0.000316 20 H 0.007909 -0.000511 0.005511 -0.045552 0.363411 -0.000316 21 H 0.000001 0.000001 0.344918 0.005052 0.005053 -0.067638 22 O 0.000142 -0.000004 0.265682 -0.040904 0.232643 -0.034076 23 O -0.000004 0.000142 0.265673 0.232644 -0.040899 -0.034075 19 20 21 22 23 1 C 0.001156 -0.000241 0.000173 0.001623 0.002496 2 C -0.000242 0.001155 0.000173 0.002494 0.001624 3 C -0.025384 0.001567 -0.000104 -0.000063 -0.020442 4 C -0.002068 0.000177 0.000003 0.000172 0.000366 5 C 0.000178 -0.002064 0.000003 0.000367 0.000172 6 C 0.001566 -0.025388 -0.000105 -0.020451 -0.000063 7 H 0.000012 -0.000105 0.000002 0.000455 -0.000013 8 H -0.000105 0.000012 0.000002 -0.000013 0.000455 9 H 0.000007 -0.000045 0.000000 -0.000014 0.000694 10 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 11 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 12 H -0.000045 0.000006 0.000000 0.000695 -0.000014 13 H -0.000510 0.007909 0.000001 0.000142 -0.000004 14 H 0.007915 -0.000511 0.000001 -0.000004 0.000142 15 C 0.005512 0.005511 0.344918 0.265682 0.265673 16 C 0.363409 -0.045552 0.005052 -0.040904 0.232644 17 C -0.045554 0.363411 0.005053 0.232643 -0.040899 18 H -0.000316 -0.000316 -0.067638 -0.034076 -0.034075 19 H 0.566956 -0.000241 0.000722 0.002095 -0.034866 20 H -0.000241 0.566962 0.000722 -0.034867 0.002095 21 H 0.000722 0.000722 0.685991 -0.050484 -0.050479 22 O 0.002095 -0.034867 -0.050484 8.198882 -0.046025 23 O -0.034866 0.002095 -0.050479 -0.046025 8.198871 Mulliken charges: 1 1 C -0.101589 2 C -0.101579 3 C -0.147905 4 C -0.278295 5 C -0.278291 6 C -0.147913 7 H 0.123303 8 H 0.123303 9 H 0.124725 10 H 0.149024 11 H 0.149030 12 H 0.124730 13 H 0.127348 14 H 0.127344 15 C 0.207915 16 C 0.078403 17 C 0.078396 18 H 0.152577 19 H 0.160066 20 H 0.160065 21 H 0.125996 22 O -0.478323 23 O -0.478325 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021714 2 C 0.021723 3 C -0.023181 4 C -0.001928 5 C -0.001913 6 C -0.023184 15 C 0.486488 16 C 0.238469 17 C 0.238461 22 O -0.478323 23 O -0.478325 APT charges: 1 1 C -0.068082 2 C -0.068003 3 C 0.096332 4 C 0.094289 5 C 0.094288 6 C 0.096371 7 H 0.007991 8 H 0.007990 9 H -0.023347 10 H -0.051912 11 H -0.051917 12 H -0.023339 13 H -0.045908 14 H -0.045913 15 C 0.812974 16 C 0.311530 17 C 0.311502 18 H -0.052728 19 H 0.010265 20 H 0.010274 21 H -0.128414 22 O -0.647115 23 O -0.647126 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060091 2 C -0.060013 3 C 0.072984 4 C -0.003536 5 C -0.003537 6 C 0.073032 15 C 0.631832 16 C 0.321795 17 C 0.321775 22 O -0.647115 23 O -0.647126 Electronic spatial extent (au): = 1485.1426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1278 Y= 0.0000 Z= -1.0843 Tot= 1.0918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5572 YY= -66.3027 ZZ= -62.1439 XY= -0.0003 XZ= -2.8231 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4441 YY= -2.3014 ZZ= 1.8574 XY= -0.0003 XZ= -2.8231 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7688 YYY= -0.0007 ZZZ= -0.9023 XYY= 4.0788 XXY= 0.0004 XXZ= 0.4489 XZZ= -11.0200 YZZ= -0.0002 YYZ= -2.8062 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8879 YYYY= -453.5141 ZZZZ= -374.8095 XXXY= -0.0020 XXXZ= -18.8583 YYYX= -0.0021 YYYZ= -0.0006 ZZZX= -10.3972 ZZZY= -0.0030 XXYY= -281.2178 XXZZ= -255.2221 YYZZ= -134.4984 XXYZ= 0.0016 YYXZ= -1.1855 ZZXY= 0.0000 N-N= 6.491505231736D+02 E-N=-2.463408894478D+03 KE= 4.958693834864D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168147 29.026242 2 O -19.168140 29.026376 3 O -10.286013 15.888298 4 O -10.237378 15.880866 5 O -10.236770 15.892191 6 O -10.185785 15.881675 7 O -10.185615 15.887767 8 O -10.185001 15.891291 9 O -10.184985 15.885130 10 O -10.169180 15.876564 11 O -10.168690 15.886139 12 O -1.102119 2.290454 13 O -1.006406 2.783780 14 O -0.830585 1.393774 15 O -0.761096 1.732934 16 O -0.735995 1.473515 17 O -0.729960 1.511908 18 O -0.641459 1.871429 19 O -0.607846 1.696137 20 O -0.606734 1.505740 21 O -0.585298 1.405904 22 O -0.528809 1.344216 23 O -0.500674 1.235724 24 O -0.494694 0.988507 25 O -0.470844 1.372477 26 O -0.453090 1.129513 27 O -0.451446 1.558082 28 O -0.439887 1.455912 29 O -0.408474 1.373786 30 O -0.397520 1.222893 31 O -0.388482 1.335032 32 O -0.379525 1.738366 33 O -0.362690 1.577953 34 O -0.351215 2.029408 35 O -0.345822 1.372036 36 O -0.328485 2.079980 37 O -0.322520 1.475111 38 O -0.317249 1.376123 39 O -0.274643 1.485808 40 O -0.196485 1.364465 41 O -0.190528 1.731183 42 V -0.004622 1.485923 43 V 0.015427 1.609479 44 V 0.081002 0.915250 45 V 0.109313 1.687636 46 V 0.112675 1.183782 47 V 0.119658 0.934095 48 V 0.130579 1.027788 49 V 0.133832 1.168462 50 V 0.145682 1.769575 51 V 0.154503 1.476320 52 V 0.169652 1.340714 53 V 0.171647 1.166309 54 V 0.175193 1.480440 55 V 0.180018 1.673507 56 V 0.197234 1.280065 57 V 0.202999 1.210234 58 V 0.212527 2.247672 59 V 0.242896 1.377383 60 V 0.243185 1.426350 61 V 0.247891 1.298396 62 V 0.305766 1.659871 63 V 0.317429 1.461589 64 V 0.328661 1.784497 65 V 0.375847 2.420522 66 V 0.435524 1.974882 67 V 0.470783 1.836082 68 V 0.482676 1.849459 69 V 0.487320 1.723590 70 V 0.505742 1.943796 71 V 0.530412 2.087810 72 V 0.534111 2.110066 73 V 0.546831 2.682830 74 V 0.570167 2.010567 75 V 0.573645 2.105163 76 V 0.582500 1.893109 77 V 0.582919 2.332985 78 V 0.605966 2.037545 79 V 0.626452 1.941509 80 V 0.646684 2.544737 81 V 0.651715 2.585753 82 V 0.680284 2.396472 83 V 0.691764 2.207403 84 V 0.725480 2.419972 85 V 0.738149 2.502924 86 V 0.747083 2.102162 87 V 0.763059 2.595481 88 V 0.804859 2.689971 89 V 0.813015 2.493295 90 V 0.824751 2.636348 91 V 0.835674 2.550333 92 V 0.847825 2.543998 93 V 0.849113 2.717464 94 V 0.859133 2.467453 95 V 0.866605 2.758934 96 V 0.882318 2.477210 97 V 0.888054 2.763391 98 V 0.891081 2.716565 99 V 0.897254 2.421031 100 V 0.904019 2.640324 101 V 0.919496 2.645969 102 V 0.950562 2.581706 103 V 0.962272 2.723199 104 V 0.973372 2.502499 105 V 0.985592 2.702189 106 V 1.011339 2.626595 107 V 1.053448 2.444022 108 V 1.076157 2.863329 109 V 1.120405 2.670488 110 V 1.129688 2.448565 111 V 1.140314 2.491314 112 V 1.148126 2.912252 113 V 1.199615 2.731568 114 V 1.202991 2.410023 115 V 1.251525 2.443020 116 V 1.289979 2.615638 117 V 1.314303 3.087500 118 V 1.329340 2.513806 119 V 1.399900 2.550910 120 V 1.415028 2.593768 121 V 1.441393 2.613862 122 V 1.462969 2.614749 123 V 1.486718 2.665773 124 V 1.533136 2.751277 125 V 1.563931 2.815456 126 V 1.584131 2.784666 127 V 1.628991 2.826447 128 V 1.644051 2.794709 129 V 1.679807 2.874979 130 V 1.732441 2.883954 131 V 1.746839 2.873343 132 V 1.759792 3.108737 133 V 1.792188 3.008130 134 V 1.857997 3.081157 135 V 1.870879 3.167670 136 V 1.893837 3.375194 137 V 1.898633 3.265958 138 V 1.944175 3.272817 139 V 1.961287 3.453905 140 V 1.963140 3.440221 141 V 1.988900 3.730946 142 V 2.013196 3.677369 143 V 2.015479 3.676864 144 V 2.023247 3.500516 145 V 2.059296 3.569057 146 V 2.077824 3.498425 147 V 2.098817 3.469712 148 V 2.113559 3.535504 149 V 2.181188 3.674598 150 V 2.183676 3.631425 151 V 2.237867 3.551306 152 V 2.261900 3.625829 153 V 2.278288 3.581151 154 V 2.279651 3.534018 155 V 2.316299 3.724558 156 V 2.318613 3.591497 157 V 2.372409 3.754128 158 V 2.414597 3.847206 159 V 2.448611 3.809497 160 V 2.459911 3.794848 161 V 2.464052 3.874355 162 V 2.482323 3.840132 163 V 2.510905 4.035280 164 V 2.550376 3.953477 165 V 2.590790 4.382828 166 V 2.633647 4.414802 167 V 2.648760 4.252931 168 V 2.674130 4.230549 169 V 2.691903 4.389534 170 V 2.701523 4.314782 171 V 2.754782 4.306923 172 V 2.767565 4.287545 173 V 2.803468 4.638624 174 V 2.888698 4.501854 175 V 2.896796 4.660137 176 V 2.943393 4.756893 177 V 3.132765 4.935256 178 V 3.137584 4.878619 179 V 4.011851 10.923873 180 V 4.124352 10.774088 181 V 4.127736 10.127347 182 V 4.223111 10.317846 183 V 4.288377 10.231862 184 V 4.360770 10.435680 185 V 4.379924 10.329905 186 V 4.448624 10.394587 187 V 4.509001 10.502690 188 V 4.603264 10.567491 189 V 4.870971 11.529743 Total kinetic energy from orbitals= 4.958693834864D+02 Exact polarizability: 113.355 -0.001 96.186 1.771 0.001 95.221 Approx polarizability: 162.473 -0.002 175.997 16.889 0.003 166.125 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9375 -6.4981 -4.7751 -4.7397 -0.0002 -0.0001 Low frequencies --- 0.0002 65.8708 111.1715 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1822735 6.7646443 5.4479360 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 -- -520.9375 65.8604 111.1709 Red. masses -- 7.0572 3.4203 2.2878 Frc consts -- 1.1284 0.0087 0.0167 IR Inten -- 0.5109 0.3413 1.2849 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.08 0.09 -0.01 -0.07 0.00 -0.02 2 6 0.01 -0.06 -0.03 -0.08 0.09 0.01 -0.07 0.00 -0.02 3 6 0.28 -0.09 0.21 -0.12 0.04 0.03 -0.03 0.00 -0.01 4 6 0.00 0.00 0.01 0.02 -0.07 0.11 0.02 0.00 0.04 5 6 0.00 0.00 0.01 -0.02 -0.07 -0.11 0.02 0.00 0.04 6 6 0.28 0.09 0.21 0.12 0.04 -0.03 -0.03 0.00 -0.01 7 1 -0.20 0.00 -0.10 0.16 0.15 -0.02 -0.11 0.00 -0.04 8 1 -0.20 0.00 -0.10 -0.16 0.15 0.02 -0.11 0.00 -0.04 9 1 0.13 -0.06 0.10 -0.21 0.05 0.05 -0.03 0.00 -0.02 10 1 0.06 0.02 -0.15 -0.01 -0.01 0.33 0.01 0.00 0.08 11 1 0.06 -0.02 -0.15 0.01 -0.01 -0.33 0.01 0.00 0.08 12 1 0.13 0.06 0.10 0.21 0.05 -0.05 -0.03 0.00 -0.02 13 1 -0.11 0.01 0.03 -0.20 -0.21 -0.13 0.06 0.00 0.03 14 1 -0.11 -0.01 0.03 0.20 -0.21 0.13 0.06 0.00 0.03 15 6 -0.02 0.00 0.02 0.00 -0.11 0.00 0.13 0.00 0.24 16 6 -0.28 0.10 -0.23 0.03 0.08 -0.07 0.00 0.00 -0.06 17 6 -0.28 -0.10 -0.23 -0.03 0.08 0.07 0.00 0.00 -0.06 18 1 -0.03 0.00 0.01 0.00 -0.26 0.00 0.55 0.00 0.35 19 1 0.21 -0.16 0.19 0.08 0.19 -0.14 0.00 0.00 -0.06 20 1 0.21 0.16 0.19 -0.08 0.19 0.14 0.00 0.00 -0.06 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 -- 131.8419 162.6089 167.7151 Red. masses -- 4.4017 2.6035 4.6548 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0367 1.0863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.04 -0.04 0.09 -0.03 0.22 0.00 0.13 2 6 0.08 -0.04 0.04 0.03 0.09 0.03 0.22 0.00 0.13 3 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 4 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 5 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 6 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 7 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 8 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 9 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 10 1 0.20 0.18 0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 11 1 -0.20 0.18 -0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 12 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 13 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 14 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 15 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 16 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 17 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 18 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 0.08 19 1 0.00 0.04 -0.03 0.00 -0.04 -0.01 0.13 0.02 0.07 20 1 0.00 0.04 0.03 -0.01 -0.04 0.01 0.13 -0.02 0.07 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 -- 232.5497 264.5734 391.1597 Red. masses -- 4.1725 4.1079 3.2720 Frc consts -- 0.1329 0.1694 0.2950 IR Inten -- 0.0749 0.7801 3.5596 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 2 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 3 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 4 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 5 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 6 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 7 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 8 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 9 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 10 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.05 0.02 0.30 11 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 12 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 13 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 14 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 15 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 16 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 17 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 18 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 19 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 20 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 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 -- 527.5366 549.2868 582.5824 Red. masses -- 3.2823 5.4809 3.8358 Frc consts -- 0.5382 0.9743 0.7670 IR Inten -- 3.0238 0.0082 1.1326 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 0.08 -0.07 0.18 0.20 0.12 -0.03 0.02 2 6 -0.23 0.03 -0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.02 3 6 0.09 -0.02 0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 4 6 0.01 0.02 -0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 5 6 -0.01 0.02 0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 6 6 -0.09 -0.02 -0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 7 1 0.52 0.08 0.21 -0.04 0.02 0.31 0.28 0.00 0.09 8 1 -0.52 0.08 -0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 9 1 -0.04 0.00 -0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 10 1 0.07 0.03 -0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 11 1 -0.07 0.03 0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 12 1 0.04 0.00 0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 13 1 0.13 0.05 -0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 14 1 -0.13 0.05 0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 15 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 16 6 -0.12 -0.01 -0.10 0.01 -0.02 0.02 0.20 0.01 0.22 17 6 0.12 -0.01 0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 18 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 19 1 -0.05 -0.05 -0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 20 1 0.05 -0.05 0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 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 -- 597.3796 700.9950 744.6253 Red. masses -- 5.4915 1.1696 6.5781 Frc consts -- 1.1546 0.3386 2.1489 IR Inten -- 2.4044 19.8493 1.5330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 2 6 -0.08 0.03 0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 3 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 0.01 0.00 4 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 0.01 -0.01 5 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 6 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 -0.01 0.00 7 1 -0.04 0.22 0.08 0.37 0.04 0.18 0.20 0.05 0.09 8 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 0.20 -0.05 0.09 9 1 0.08 0.31 -0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 10 1 0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 0.06 11 1 0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 0.06 12 1 0.08 -0.31 -0.01 0.40 0.10 0.21 0.17 0.02 0.07 13 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 0.06 0.02 -0.01 14 1 -0.08 -0.04 -0.05 0.00 0.02 0.00 0.06 -0.02 -0.01 15 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 16 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 17 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 18 1 -0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 19 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 0.01 0.27 -0.12 20 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 0.01 -0.27 -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 -- 781.1997 817.5879 818.3881 Red. masses -- 1.1467 1.6041 1.5527 Frc consts -- 0.4123 0.6318 0.6127 IR Inten -- 15.4321 0.9038 26.6487 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.07 -0.04 -0.08 -0.01 0.00 0.03 2 6 0.04 0.00 0.02 0.07 -0.04 0.08 0.01 0.00 -0.03 3 6 0.01 -0.04 0.01 0.03 0.06 0.02 -0.01 0.00 -0.01 4 6 0.02 -0.02 0.03 0.06 -0.02 0.00 -0.04 0.00 0.01 5 6 0.02 0.02 0.03 -0.06 -0.02 0.00 0.04 0.00 -0.01 6 6 0.01 0.04 0.01 -0.03 0.06 -0.02 0.01 0.00 0.01 7 1 -0.27 -0.08 -0.09 0.28 0.01 0.07 -0.14 -0.05 0.00 8 1 -0.27 0.08 -0.09 -0.28 0.01 -0.07 0.14 -0.05 0.00 9 1 -0.12 -0.02 -0.03 -0.49 0.14 -0.29 -0.02 0.00 -0.02 10 1 0.05 -0.10 -0.20 0.10 -0.01 -0.15 -0.07 -0.02 0.11 11 1 0.05 0.10 -0.20 -0.10 -0.01 0.15 0.07 -0.02 -0.11 12 1 -0.12 0.02 -0.03 0.49 0.14 0.29 0.02 0.00 0.02 13 1 -0.19 -0.10 0.02 0.10 -0.02 -0.04 -0.06 -0.02 0.00 14 1 -0.19 0.10 0.02 -0.10 -0.02 0.04 0.06 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 6 0.01 -0.02 0.00 -0.02 0.04 0.01 -0.12 0.07 0.03 17 6 0.01 0.02 0.00 0.02 0.04 -0.01 0.12 0.07 -0.03 18 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 19 1 -0.38 0.18 -0.33 0.01 0.02 0.05 0.40 -0.20 0.48 20 1 -0.38 -0.18 -0.33 -0.01 0.02 -0.05 -0.40 -0.20 -0.48 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 22 8 0.00 0.01 0.00 0.03 -0.04 -0.02 -0.01 -0.03 0.01 23 8 0.00 -0.01 0.00 -0.03 -0.04 0.02 0.01 -0.03 -0.01 19 20 21 A A A Frequencies -- 837.6054 849.3940 866.8146 Red. masses -- 1.9912 1.6199 3.8465 Frc consts -- 0.8231 0.6886 1.7028 IR Inten -- 0.6359 1.7942 11.9734 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 2 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 3 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 4 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 5 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 6 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 7 1 0.09 0.02 -0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 8 1 0.09 -0.02 -0.05 0.26 0.01 0.19 0.14 -0.01 0.05 9 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 10 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 11 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 12 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 13 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 14 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 17 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 19 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 20 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 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 -- 925.8579 961.4631 961.7365 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6576 0.1782 0.8081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 -0.12 0.04 0.03 2 6 0.02 -0.04 -0.05 0.05 0.02 0.01 0.12 0.04 -0.03 3 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 -0.02 -0.10 0.00 4 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 -0.07 0.04 0.01 5 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 0.07 0.04 -0.01 6 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 0.01 -0.10 0.00 7 1 0.10 -0.23 0.24 -0.31 -0.09 -0.14 0.53 0.12 0.32 8 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.13 -0.53 0.12 -0.32 9 1 0.26 0.11 -0.08 0.40 -0.08 0.35 0.05 -0.11 0.11 10 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 -0.08 0.07 0.11 11 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 0.08 0.07 -0.11 12 1 -0.26 0.11 0.08 0.40 0.08 0.35 -0.04 -0.11 -0.11 13 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.03 14 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 0.09 0.06 -0.03 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 16 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 17 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 18 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 19 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 -0.03 0.00 0.01 20 1 0.05 0.03 0.06 0.09 0.16 0.12 0.03 0.01 -0.01 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 -- 972.1950 1008.1366 1016.9269 Red. masses -- 3.5420 1.7772 5.8213 Frc consts -- 1.9725 1.0642 3.5469 IR Inten -- 61.9961 6.3635 2.3130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.00 0.06 0.10 0.01 0.04 0.03 2 6 0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 -0.04 0.03 3 6 0.00 -0.04 0.01 0.06 -0.08 0.02 -0.03 -0.02 -0.02 4 6 -0.03 0.02 0.01 -0.06 0.03 0.06 0.02 0.03 -0.01 5 6 0.03 0.02 -0.01 0.06 0.03 -0.06 0.02 -0.03 -0.01 6 6 0.00 -0.04 -0.01 -0.06 -0.08 -0.02 -0.03 0.02 -0.02 7 1 -0.01 0.02 0.02 -0.33 -0.04 -0.01 -0.08 0.05 -0.02 8 1 0.01 0.02 -0.02 0.33 -0.04 0.01 -0.08 -0.05 -0.02 9 1 -0.07 -0.03 0.00 -0.51 0.01 -0.25 0.12 -0.05 -0.04 10 1 -0.02 0.03 0.02 -0.05 0.05 0.05 -0.01 -0.04 0.02 11 1 0.02 0.03 -0.02 0.05 0.05 -0.05 -0.01 0.04 0.02 12 1 0.07 -0.03 0.00 0.51 0.01 0.25 0.12 0.05 -0.04 13 1 -0.02 0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 14 1 0.02 0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 15 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 -0.14 16 6 0.05 0.00 -0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 17 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 18 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 -0.16 19 1 0.38 0.25 -0.15 -0.12 0.01 -0.07 -0.22 0.12 0.13 20 1 -0.38 0.25 0.15 0.12 0.01 0.07 -0.22 -0.12 0.13 21 1 0.00 0.23 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 -- 1024.9538 1051.8575 1072.3446 Red. masses -- 2.8539 2.0157 1.8902 Frc consts -- 1.7665 1.3140 1.2806 IR Inten -- 4.6076 5.3951 82.5892 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 -0.13 -0.04 0.02 0.05 0.01 0.03 0.01 2 6 0.01 0.12 -0.13 0.04 0.02 -0.05 0.01 -0.03 0.01 3 6 0.04 0.14 0.04 -0.08 -0.04 -0.04 -0.04 0.01 -0.01 4 6 -0.03 -0.15 0.05 0.10 0.01 0.14 0.01 -0.01 -0.01 5 6 -0.03 0.15 0.05 -0.10 0.01 -0.14 0.01 0.01 -0.01 6 6 0.04 -0.14 0.04 0.08 -0.04 0.04 -0.04 -0.01 -0.01 7 1 0.17 -0.11 -0.07 -0.06 0.02 0.04 -0.03 0.10 -0.05 8 1 0.17 0.11 -0.07 0.06 0.02 -0.04 -0.03 -0.10 -0.05 9 1 -0.19 0.16 0.33 0.12 -0.07 0.08 0.13 -0.02 0.06 10 1 -0.04 -0.18 0.05 0.21 -0.05 -0.40 -0.05 -0.14 0.04 11 1 -0.04 0.18 0.05 -0.21 -0.05 0.40 -0.05 0.14 0.04 12 1 -0.19 -0.16 0.33 -0.12 -0.07 -0.08 0.13 0.02 0.06 13 1 -0.18 0.30 0.14 0.40 0.13 -0.19 0.02 -0.05 -0.04 14 1 -0.18 -0.30 0.14 -0.40 0.13 0.19 0.02 0.05 -0.04 15 6 0.03 0.00 -0.02 0.00 0.01 0.00 -0.14 0.00 0.01 16 6 -0.02 0.02 0.03 -0.03 0.01 0.01 -0.06 0.10 0.05 17 6 -0.02 -0.02 0.03 0.03 0.01 -0.01 -0.06 -0.10 0.05 18 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 19 1 -0.05 0.10 -0.04 -0.01 -0.01 0.03 0.27 0.52 -0.16 20 1 -0.05 -0.10 -0.04 0.01 -0.01 -0.03 0.27 -0.52 -0.16 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 -- 1080.2061 1111.3789 1163.9859 Red. masses -- 3.0201 1.7462 1.5059 Frc consts -- 2.0763 1.2708 1.2021 IR Inten -- 1.4199 4.7872 9.4736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 0.10 0.04 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 -0.01 -0.10 0.04 0.00 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 0.00 0.00 0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 5 6 0.00 0.00 -0.02 -0.03 0.11 0.04 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 7 1 -0.02 -0.02 0.03 0.04 0.46 -0.16 0.00 0.03 -0.02 8 1 0.02 -0.02 -0.03 0.04 -0.46 -0.16 0.00 -0.03 -0.02 9 1 -0.02 -0.01 0.02 0.19 -0.02 -0.24 -0.01 0.00 0.05 10 1 0.01 -0.03 -0.05 -0.08 -0.24 0.07 -0.01 -0.02 0.01 11 1 -0.01 -0.03 0.05 -0.08 0.24 0.07 -0.01 0.02 0.01 12 1 0.02 -0.01 -0.02 0.19 0.02 -0.24 -0.01 0.00 0.05 13 1 0.03 0.03 -0.01 -0.11 0.18 0.08 0.02 -0.04 -0.02 14 1 -0.03 0.03 0.01 -0.11 -0.18 0.08 0.02 0.04 -0.02 15 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 0.18 16 6 0.13 0.00 -0.18 0.02 -0.01 -0.01 0.02 0.03 -0.01 17 6 -0.13 0.00 0.18 0.02 0.01 -0.01 0.02 -0.03 -0.01 18 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 0.01 19 1 0.60 -0.07 0.07 -0.05 -0.08 0.02 0.07 0.13 -0.07 20 1 -0.60 -0.07 -0.07 -0.05 0.08 0.02 0.07 -0.13 -0.07 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 -- 1187.6609 1191.3254 1198.8459 Red. masses -- 1.1791 1.1627 1.9778 Frc consts -- 0.9799 0.9723 1.6748 IR Inten -- 65.2968 0.0073 235.5983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 0.01 2 6 0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.01 3 6 0.00 0.00 0.02 -0.02 0.04 0.06 -0.01 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.02 0.02 0.04 -0.06 -0.01 0.00 0.00 7 1 0.06 0.37 -0.22 -0.06 -0.36 0.21 -0.03 -0.21 0.13 8 1 0.06 -0.37 -0.22 0.06 -0.36 -0.21 -0.03 0.21 0.13 9 1 -0.22 0.02 0.34 -0.24 0.05 0.49 0.13 -0.01 -0.19 10 1 -0.03 -0.01 0.04 0.04 0.09 -0.02 -0.04 -0.10 0.02 11 1 -0.03 0.01 0.04 -0.04 0.09 0.02 -0.04 0.10 0.02 12 1 -0.22 -0.02 0.34 0.24 0.05 -0.49 0.13 0.01 -0.19 13 1 0.14 -0.28 -0.14 -0.02 0.07 0.03 -0.05 0.12 0.05 14 1 0.14 0.28 -0.14 0.02 0.07 -0.03 -0.05 -0.12 0.05 15 6 0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 -0.06 16 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.06 0.04 -0.06 17 6 0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 18 1 0.12 0.00 -0.02 0.00 0.01 0.00 0.17 0.00 -0.04 19 1 0.03 0.06 -0.07 -0.03 0.00 -0.01 0.37 0.35 -0.20 20 1 0.03 -0.06 -0.07 0.03 0.00 0.01 0.37 -0.35 -0.20 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 -- 1212.6305 1233.9355 1290.6015 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9331 0.9895 1.0718 IR Inten -- 0.3214 4.8150 3.6956 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 -0.01 -0.03 5 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 0.00 0.03 6 6 0.00 0.00 0.00 -0.04 0.01 -0.03 0.02 0.00 0.01 7 1 0.00 0.01 0.00 0.02 0.17 -0.09 -0.01 0.02 -0.01 8 1 0.00 0.01 0.00 0.02 -0.17 -0.09 0.01 0.02 0.01 9 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 -0.01 -0.01 10 1 0.00 0.00 0.00 0.25 0.43 -0.28 0.16 0.48 -0.15 11 1 0.00 0.00 0.00 0.25 -0.43 -0.28 -0.16 0.48 0.15 12 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 -0.01 0.01 13 1 0.00 0.00 0.00 -0.15 0.22 0.15 0.09 -0.42 -0.14 14 1 0.00 0.00 0.00 -0.15 -0.22 0.15 -0.09 -0.42 0.14 15 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 0.01 -0.01 17 6 -0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 0.01 0.01 18 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 19 1 -0.03 -0.08 0.02 0.11 0.06 -0.01 -0.03 -0.06 0.04 20 1 0.03 -0.08 -0.02 0.11 -0.06 -0.01 0.03 -0.06 -0.04 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 -- 1305.0104 1324.0220 1370.2937 Red. masses -- 1.2560 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5263 9.8533 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.05 -0.06 -0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.02 -0.05 -0.06 0.01 -0.03 -0.02 3 6 0.00 0.00 0.00 -0.06 -0.02 0.08 0.01 -0.01 -0.03 4 6 0.00 0.00 0.01 0.06 0.13 -0.05 0.05 0.08 -0.05 5 6 0.00 0.00 -0.01 0.06 -0.13 -0.05 -0.05 0.08 0.05 6 6 0.00 0.00 0.00 -0.06 0.02 0.08 -0.01 -0.01 0.03 7 1 0.00 0.01 -0.01 0.04 0.14 -0.12 0.03 0.23 -0.13 8 1 0.00 0.01 0.01 0.04 -0.14 -0.12 -0.03 0.23 0.13 9 1 0.00 0.00 0.01 -0.06 -0.02 0.03 -0.16 -0.01 0.28 10 1 -0.02 -0.07 0.03 -0.13 -0.27 0.13 -0.13 -0.29 0.13 11 1 0.02 -0.06 -0.03 -0.13 0.27 0.14 0.13 -0.29 -0.13 12 1 0.00 0.00 -0.01 -0.06 0.02 0.03 0.16 -0.01 -0.28 13 1 0.00 0.07 0.02 -0.23 0.42 0.23 0.18 -0.35 -0.17 14 1 0.00 0.07 -0.02 -0.23 -0.42 0.23 -0.18 -0.35 0.17 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 0.06 -0.05 0.02 0.03 0.00 0.00 0.00 0.00 17 6 -0.06 0.06 0.05 0.02 -0.03 0.00 0.00 0.00 0.00 18 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.36 -0.46 0.22 -0.14 -0.07 0.02 0.01 0.00 0.00 20 1 0.36 -0.46 -0.22 -0.14 0.07 0.02 -0.01 0.00 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 -- 1405.1415 1459.6422 1461.2460 Red. masses -- 1.5824 1.3463 2.8436 Frc consts -- 1.8408 1.6900 3.5774 IR Inten -- 2.7884 5.4397 58.7192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 2 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 3 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 4 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 5 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 6 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 7 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 8 1 0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 0.12 0.08 9 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 10 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 11 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 12 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 13 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 14 1 -0.11 -0.23 0.08 0.01 0.00 0.00 0.02 0.20 -0.10 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 16 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 17 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 18 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 19 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 20 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 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 -- 1483.5643 1518.1580 1539.0046 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6983 0.8050 9.8802 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.04 -0.01 -0.01 0.02 0.00 0.04 -0.02 2 6 0.02 0.12 -0.04 0.01 -0.01 -0.02 0.00 -0.04 -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 -0.03 -0.01 0.03 -0.04 -0.03 0.04 -0.04 -0.04 5 6 0.01 0.03 -0.01 -0.03 -0.04 0.03 0.04 0.04 -0.04 6 6 -0.06 0.00 0.13 0.00 0.01 -0.01 -0.01 -0.01 0.02 7 1 0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 8 1 0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 9 1 0.22 -0.01 -0.48 0.01 0.01 -0.02 0.02 0.01 -0.01 10 1 0.06 0.07 -0.08 -0.01 0.24 0.43 0.00 0.25 0.42 11 1 0.06 -0.07 -0.08 0.01 0.24 -0.43 0.00 -0.25 0.42 12 1 0.22 0.01 -0.48 -0.01 0.01 0.02 0.02 -0.01 -0.01 13 1 0.11 -0.10 -0.09 0.45 0.21 0.01 -0.44 -0.23 -0.02 14 1 0.11 0.10 -0.09 -0.45 0.21 -0.01 -0.44 0.23 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 6 -0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 17 6 -0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.01 19 1 0.04 0.02 -0.04 0.02 0.01 0.00 0.07 0.03 -0.05 20 1 0.04 -0.02 -0.04 -0.02 0.01 0.00 0.07 -0.03 -0.05 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 -- 1568.9700 1573.4592 1613.1427 Red. masses -- 2.6910 1.2352 3.8024 Frc consts -- 3.9030 1.8018 5.8299 IR Inten -- 18.6372 1.1878 1.7837 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 -0.09 0.00 -0.05 0.02 -0.07 -0.12 0.21 2 6 0.02 -0.19 -0.09 0.00 0.05 0.02 0.07 -0.12 -0.22 3 6 -0.03 0.08 0.09 0.01 -0.02 -0.02 -0.08 0.09 0.21 4 6 -0.02 -0.02 0.01 0.00 0.01 0.00 0.02 -0.01 -0.03 5 6 -0.02 0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.03 6 6 -0.03 -0.08 0.09 0.01 0.02 -0.02 0.08 0.09 -0.21 7 1 -0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 8 1 -0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 9 1 0.03 0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 -0.24 10 1 0.06 -0.04 -0.26 -0.01 0.00 0.06 0.03 -0.05 -0.13 11 1 0.06 0.04 -0.26 -0.01 0.00 0.06 -0.03 -0.05 0.13 12 1 0.03 -0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 0.24 13 1 0.31 0.01 -0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 14 1 0.31 -0.01 -0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 15 6 -0.06 0.00 0.03 -0.08 0.00 0.03 0.00 0.00 0.00 16 6 0.00 -0.13 0.01 0.01 0.05 -0.01 0.01 0.00 0.00 17 6 0.00 0.13 0.01 0.01 -0.05 -0.01 -0.01 0.00 0.00 18 1 0.38 0.00 0.12 0.66 0.00 0.19 0.00 0.00 0.00 19 1 0.08 0.05 -0.13 -0.04 -0.02 0.04 -0.02 0.01 -0.02 20 1 0.08 -0.05 -0.13 -0.04 0.02 0.04 0.02 0.01 0.02 21 1 0.23 0.00 -0.36 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 -- 2966.6724 3016.4953 3032.3242 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5606 5.6902 5.7451 IR Inten -- 203.7192 36.2123 76.4866 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 -0.04 0.03 0.02 -0.03 0.03 0.02 5 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 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 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 10 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.48 -0.16 0.14 11 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.50 0.17 0.14 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 13 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.15 -0.41 14 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.16 -0.43 15 6 -0.07 0.00 -0.04 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 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 -- 3033.4177 3058.2841 3111.5181 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2505 IR Inten -- 3.7400 54.7712 40.9718 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 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 5 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 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 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.37 0.13 -0.09 0.42 -0.15 0.10 0.00 0.00 0.00 11 1 0.35 0.13 0.08 0.42 0.15 0.10 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 1 0.11 -0.21 0.54 0.10 -0.19 0.49 0.00 0.00 0.00 14 1 -0.11 -0.20 -0.53 0.10 0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 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 -- 3160.3579 3163.3347 3182.8137 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0101 2.4050 29.6765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.02 -0.02 -0.04 2 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.02 -0.02 0.04 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 7 1 0.13 -0.16 -0.24 -0.08 0.11 0.16 -0.26 0.31 0.49 8 1 -0.13 -0.16 0.24 -0.08 -0.10 0.16 0.26 0.31 -0.49 9 1 0.09 0.62 0.03 0.09 0.66 0.03 0.04 0.31 0.02 10 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 11 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.08 0.62 -0.03 0.09 -0.67 0.03 -0.04 0.31 -0.02 13 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 14 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 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 -- 3198.6461 3240.2228 3259.6057 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7379 6.9027 IR Inten -- 25.2831 0.3591 8.2313 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.03 -0.05 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 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.27 0.34 0.52 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 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 -0.21 0.43 0.51 -0.20 0.44 0.51 20 1 0.00 0.00 0.00 0.21 0.43 -0.52 -0.20 -0.44 0.51 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 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 -- 923.867111806.408141945.92573 X 0.99964 0.00000 -0.02683 Y 0.00000 1.00000 0.00001 Z 0.02683 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95346 0.99908 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507888.1 (Joules/Mol) 121.38818 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.76 159.95 189.69 233.96 241.30 (Kelvin) 334.59 380.66 562.79 759.01 790.30 838.21 859.49 1008.57 1071.35 1123.97 1176.33 1177.48 1205.13 1222.09 1247.15 1332.10 1383.33 1383.72 1398.77 1450.48 1463.13 1474.68 1513.39 1542.86 1554.17 1599.02 1674.71 1708.78 1714.05 1724.87 1744.70 1775.36 1856.89 1877.62 1904.97 1971.54 2021.68 2100.10 2102.40 2134.52 2184.29 2214.28 2257.40 2263.85 2320.95 4268.37 4340.06 4362.83 4364.41 4400.18 4476.77 4547.04 4551.33 4579.35 4602.13 4661.95 4689.84 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 Sum of electronic and zero-point Energies= -500.297142 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286710 Sum of electronic and thermal Free Energies= -500.332148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.342 36.670 95.632 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.708 25.100 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.248 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.461 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 0.132909D-72 -72.876444 -167.804214 Total V=0 0.126357D+17 16.101601 37.075306 Vib (Bot) 0.279482D-86 -86.553646 -199.297134 Vib (Bot) 1 0.313322D+01 0.495991 1.142061 Vib (Bot) 2 0.184185D+01 0.265255 0.610772 Vib (Bot) 3 0.154557D+01 0.189088 0.435392 Vib (Bot) 4 0.124226D+01 0.094212 0.216930 Vib (Bot) 5 0.120249D+01 0.080080 0.184392 Vib (Bot) 6 0.846003D+00 -0.072628 -0.167233 Vib (Bot) 7 0.732469D+00 -0.135211 -0.311335 Vib (Bot) 8 0.458590D+00 -0.338575 -0.779598 Vib (Bot) 9 0.303857D+00 -0.517331 -1.191198 Vib (Bot) 10 0.285898D+00 -0.543789 -1.252120 Vib (Bot) 11 0.260886D+00 -0.583548 -1.343670 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383772 Vib (V=0) 0.265705D+03 2.424399 5.582386 Vib (V=0) 1 0.367286D+01 0.565005 1.300972 Vib (V=0) 2 0.240851D+01 0.381749 0.879010 Vib (V=0) 3 0.212443D+01 0.327243 0.753505 Vib (V=0) 4 0.183911D+01 0.264607 0.609279 Vib (V=0) 5 0.180230D+01 0.255826 0.589062 Vib (V=0) 6 0.148271D+01 0.171056 0.393872 Vib (V=0) 7 0.138685D+01 0.142031 0.327038 Vib (V=0) 8 0.117846D+01 0.071314 0.164207 Vib (V=0) 9 0.108509D+01 0.035465 0.081662 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026929 0.062007 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645093D+06 5.809622 13.377150 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001099 0.000000236 -0.000000706 2 6 -0.000001169 -0.000000060 -0.000000716 3 6 -0.000000026 -0.000003082 -0.000001487 4 6 0.000000373 0.000003841 0.000000021 5 6 0.000000430 -0.000003287 0.000000270 6 6 -0.000000237 0.000002735 -0.000001132 7 1 -0.000001567 -0.000000214 0.000000312 8 1 -0.000001434 0.000000086 0.000000229 9 1 -0.000000011 -0.000000130 -0.000000684 10 1 0.000000790 0.000000983 -0.000001918 11 1 0.000000848 -0.000001474 -0.000002929 12 1 -0.000001117 0.000000014 -0.000000226 13 1 0.000001278 -0.000000690 -0.000000258 14 1 0.000000285 0.000000896 -0.000000242 15 6 0.000018774 0.000002824 0.000020100 16 6 0.000000152 0.000011599 0.000001146 17 6 -0.000001773 0.000001441 0.000001942 18 1 0.000001008 -0.000000802 0.000002899 19 1 0.000000371 -0.000000435 -0.000000046 20 1 0.000000715 -0.000000637 0.000000312 21 1 -0.000001147 0.000003109 -0.000000527 22 8 -0.000004202 -0.000015487 -0.000004299 23 8 -0.000011242 -0.000001466 -0.000012061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020100 RMS 0.000004752 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014935 RMS 0.000002201 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 --- -0.03049 0.00063 0.00209 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 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11631 0.11816 Eigenvalues --- 0.11895 0.13271 0.14273 0.18201 0.19477 Eigenvalues --- 0.24540 0.25586 0.26778 0.27962 0.28373 Eigenvalues --- 0.31353 0.31973 0.32373 0.32975 0.33210 Eigenvalues --- 0.33249 0.33664 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40583 Eigenvalues --- 0.42543 0.43451 0.44315 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D82 1 -0.56946 -0.56941 -0.17308 0.17307 -0.15255 D79 D5 D11 D17 D44 1 0.15255 -0.12041 0.12039 -0.11464 0.11463 Angle between quadratic step and forces= 81.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015710 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R2 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34842 0.00000 0.00000 -0.00010 -0.00010 4.34832 R9 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R10 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R11 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R12 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34817 0.00000 0.00000 0.00016 0.00016 4.34832 R17 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R18 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R19 2.68433 0.00001 0.00000 0.00007 0.00007 2.68440 R20 2.68436 0.00001 0.00000 0.00004 0.00004 2.68440 R21 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63215 -0.00001 0.00000 -0.00003 -0.00003 2.63212 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63214 0.00001 0.00000 -0.00001 -0.00001 2.63212 A1 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A4 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A7 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A8 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A9 1.69844 0.00000 0.00000 0.00005 0.00005 1.69849 A10 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A11 1.64388 0.00000 0.00000 0.00006 0.00006 1.64394 A12 1.73630 0.00000 0.00000 -0.00004 -0.00004 1.73626 A13 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A14 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A15 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A16 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A17 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A18 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A19 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A20 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A21 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A22 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A23 1.92275 0.00000 0.00000 -0.00002 -0.00002 1.92274 A24 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83825 A25 2.10603 0.00000 0.00000 0.00004 0.00004 2.10607 A26 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A27 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A28 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A29 1.64401 0.00000 0.00000 -0.00007 -0.00007 1.64394 A30 1.73623 0.00000 0.00000 0.00004 0.00004 1.73626 A31 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A32 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A33 1.91217 0.00001 0.00000 0.00003 0.00003 1.91220 A34 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A35 1.91799 0.00000 0.00000 -0.00004 -0.00004 1.91795 A36 1.87261 -0.00001 0.00000 0.00000 0.00000 1.87260 A37 1.86835 0.00000 0.00000 0.00003 0.00003 1.86838 A38 1.54601 0.00000 0.00000 0.00004 0.00004 1.54605 A39 1.78484 0.00000 0.00000 -0.00001 -0.00001 1.78483 A40 2.22091 0.00000 0.00000 -0.00003 -0.00003 2.22089 A41 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A42 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A43 1.86842 0.00000 0.00000 -0.00004 -0.00004 1.86838 A44 1.54612 0.00000 0.00000 -0.00006 -0.00006 1.54605 A45 1.78475 0.00000 0.00000 0.00008 0.00008 1.78483 A46 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A47 1.90152 0.00000 0.00000 0.00003 0.00003 1.90156 A48 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A49 1.84717 0.00000 0.00000 0.00004 0.00004 1.84721 A50 1.84713 0.00001 0.00000 0.00008 0.00008 1.84721 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D2 -2.89302 0.00000 0.00000 0.00004 0.00004 -2.89298 D3 2.89293 0.00000 0.00000 0.00006 0.00006 2.89298 D4 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D5 -0.58100 0.00000 0.00000 0.00004 0.00004 -0.58096 D6 2.98726 0.00000 0.00000 -0.00001 -0.00001 2.98724 D7 1.15239 0.00000 0.00000 -0.00005 -0.00005 1.15234 D8 2.81016 0.00000 0.00000 0.00003 0.00003 2.81018 D9 0.09522 0.00000 0.00000 -0.00002 -0.00002 0.09520 D10 -1.73964 0.00000 0.00000 -0.00006 -0.00006 -1.73970 D11 0.58090 0.00000 0.00000 0.00006 0.00006 0.58096 D12 -2.98722 0.00000 0.00000 -0.00002 -0.00002 -2.98724 D13 -1.15231 0.00000 0.00000 -0.00003 -0.00003 -1.15234 D14 -2.81025 0.00000 0.00000 0.00007 0.00007 -2.81018 D15 -0.09519 0.00000 0.00000 -0.00001 -0.00001 -0.09520 D16 1.73972 0.00000 0.00000 -0.00002 -0.00002 1.73970 D17 -0.55022 0.00000 0.00000 -0.00026 -0.00026 -0.55048 D18 1.55835 0.00000 0.00000 -0.00026 -0.00026 1.55809 D19 -2.72516 0.00000 0.00000 -0.00026 -0.00026 -2.72543 D20 3.00552 0.00000 0.00000 -0.00018 -0.00018 3.00534 D21 -1.16910 0.00000 0.00000 -0.00018 -0.00018 -1.16928 D22 0.83057 0.00000 0.00000 -0.00018 -0.00018 0.83039 D23 1.21359 0.00000 0.00000 -0.00017 -0.00017 1.21342 D24 -2.96103 0.00000 0.00000 -0.00017 -0.00017 -2.96120 D25 -0.96136 0.00000 0.00000 -0.00017 -0.00017 -0.96153 D26 0.99662 0.00000 0.00000 -0.00011 -0.00011 0.99651 D27 -3.03975 0.00000 0.00000 -0.00011 -0.00011 -3.03987 D28 -1.00133 0.00000 0.00000 -0.00012 -0.00012 -1.00145 D29 -1.12696 0.00000 0.00000 -0.00009 -0.00009 -1.12706 D30 1.11985 0.00000 0.00000 -0.00010 -0.00010 1.11975 D31 -3.12491 0.00000 0.00000 -0.00011 -0.00011 -3.12502 D32 3.11076 0.00000 0.00000 -0.00010 -0.00010 3.11066 D33 -0.92561 0.00000 0.00000 -0.00011 -0.00011 -0.92572 D34 1.11281 0.00000 0.00000 -0.00012 -0.00012 1.11270 D35 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D36 2.09697 0.00000 0.00000 0.00035 0.00035 2.09732 D37 -2.16766 0.00000 0.00000 0.00034 0.00034 -2.16732 D38 -2.09766 0.00000 0.00000 0.00034 0.00034 -2.09732 D39 -0.00037 0.00000 0.00000 0.00037 0.00037 0.00000 D40 2.01819 0.00000 0.00000 0.00036 0.00036 2.01855 D41 2.16699 0.00000 0.00000 0.00033 0.00033 2.16732 D42 -2.01891 0.00000 0.00000 0.00036 0.00036 -2.01855 D43 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D44 0.55071 0.00000 0.00000 -0.00024 -0.00024 0.55048 D45 -3.00515 0.00000 0.00000 -0.00018 -0.00018 -3.00534 D46 -1.21324 0.00000 0.00000 -0.00018 -0.00018 -1.21342 D47 -1.55782 0.00000 0.00000 -0.00026 -0.00026 -1.55809 D48 1.16949 0.00000 0.00000 -0.00021 -0.00021 1.16928 D49 2.96141 0.00000 0.00000 -0.00021 -0.00021 2.96120 D50 2.72567 0.00000 0.00000 -0.00024 -0.00024 2.72543 D51 -0.83020 0.00000 0.00000 -0.00019 -0.00019 -0.83039 D52 0.96172 0.00000 0.00000 -0.00019 -0.00019 0.96153 D53 -0.99641 0.00000 0.00000 -0.00010 -0.00010 -0.99651 D54 3.03995 0.00000 0.00000 -0.00008 -0.00008 3.03987 D55 1.00149 0.00000 0.00000 -0.00004 -0.00004 1.00145 D56 1.12714 0.00000 0.00000 -0.00008 -0.00008 1.12706 D57 -1.11969 0.00000 0.00000 -0.00006 -0.00006 -1.11975 D58 3.12503 0.00000 0.00000 -0.00002 -0.00002 3.12502 D59 -3.11055 0.00000 0.00000 -0.00010 -0.00010 -3.11066 D60 0.92580 0.00000 0.00000 -0.00008 -0.00008 0.92572 D61 -1.11266 0.00000 0.00000 -0.00004 -0.00004 -1.11270 D62 2.37642 0.00000 0.00000 -0.00038 -0.00038 2.37604 D63 -1.78288 0.00000 0.00000 -0.00037 -0.00037 -1.78325 D64 0.30186 0.00000 0.00000 -0.00042 -0.00042 0.30144 D65 -2.37645 0.00000 0.00000 0.00042 0.00042 -2.37604 D66 1.78284 0.00000 0.00000 0.00041 0.00041 1.78325 D67 -0.30188 0.00000 0.00000 0.00044 0.00044 -0.30144 D68 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D69 1.77284 0.00000 0.00000 0.00001 0.00001 1.77285 D70 -1.91797 0.00000 0.00000 0.00003 0.00003 -1.91794 D71 -1.77290 0.00000 0.00000 0.00005 0.00005 -1.77285 D72 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D73 2.59243 0.00000 0.00000 -0.00004 -0.00004 2.59239 D74 1.91781 0.00000 0.00000 0.00013 0.00013 1.91794 D75 -2.59241 0.00000 0.00000 0.00002 0.00002 -2.59239 D76 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D77 2.16091 0.00000 0.00000 -0.00026 -0.00026 2.16065 D78 0.18746 0.00000 0.00000 -0.00029 -0.00029 0.18717 D79 -2.47152 0.00000 0.00000 -0.00022 -0.00022 -2.47174 D80 -2.16088 0.00000 0.00000 0.00022 0.00022 -2.16065 D81 -0.18740 0.00000 0.00000 0.00023 0.00023 -0.18717 D82 2.47148 0.00000 0.00000 0.00026 0.00026 2.47174 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000671 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-3.759745D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3011 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0987 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0983 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0983 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,17) 2.301 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5408 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7619 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1314 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.542 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7618 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1303 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6707 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0005 -DE/DX = 0.0 ! ! A9 A(2,3,16) 97.3134 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9485 -DE/DX = 0.0 ! ! A11 A(4,3,16) 94.1873 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.4826 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8256 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.0591 -DE/DX = 0.0 ! ! A15 A(3,4,14) 110.1643 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.1836 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.9628 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3237 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8258 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.1834 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.9623 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.057 -DE/DX = 0.0 ! ! A23 A(6,5,13) 110.1657 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3248 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6667 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.0007 -DE/DX = 0.0 ! ! A27 A(1,6,17) 97.3171 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9494 -DE/DX = 0.0 ! ! A29 A(5,6,17) 94.1947 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.4785 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5831 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5607 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5594 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.8907 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.8925 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2925 -DE/DX = 0.0 ! ! A37 A(3,16,17) 107.0485 -DE/DX = 0.0 ! ! A38 A(3,16,19) 88.5799 -DE/DX = 0.0 ! ! A39 A(3,16,23) 102.2637 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.249 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.951 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4626 -DE/DX = 0.0 ! ! A43 A(6,17,16) 107.0527 -DE/DX = 0.0 ! ! A44 A(6,17,20) 88.5859 -DE/DX = 0.0 ! ! A45 A(6,17,22) 102.2586 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2468 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9492 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4635 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.835 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8329 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0028 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -165.7579 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 165.7525 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0026 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -33.2888 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.1571 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 66.0271 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 161.0101 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.456 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -99.674 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 33.2832 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.1551 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -66.0226 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -161.0156 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.4539 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 99.6786 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -31.5253 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 89.2867 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -156.1404 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.2035 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -66.9845 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 47.5884 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 69.5335 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -169.6545 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) -55.0816 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 57.1019 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -174.165 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -57.3718 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -64.5703 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 64.1627 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -179.0441 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) 178.2333 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -53.0336 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) 63.7596 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0183 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.1474 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -124.1976 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.1868 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.021 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 115.6339 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 124.1592 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -115.675 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.02 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 31.5536 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -172.1827 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -69.5134 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -89.2568 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 67.0069 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) 169.6763 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 156.1693 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -47.5669 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) 55.1024 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) -57.0901 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) 174.1761 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) 57.3811 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 64.5801 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -64.1537 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) 179.0513 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) -178.2216 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) 53.0445 -DE/DX = 0.0 ! ! D61 D(12,6,17,22) -63.7505 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 136.1588 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -102.1512 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 17.2954 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -136.1607 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 102.1491 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -17.2964 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) -0.0071 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 101.5763 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) -109.8917 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -101.5799 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0035 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 148.5355 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) 109.8822 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -148.5344 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0024 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) 123.811 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 10.7406 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -141.6079 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) -123.8092 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -10.7371 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 141.6053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-292|Freq|RB3LYP|6-31G(d)|C9H12O2|GCW114|31- Jan-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||endo_TS_03_ex2_B3LYP||0,1|C,-1.6042017864,1.3020123085,0.0 836400292|C,-1.6026561201,2.7134452728,0.082074829|C,-1.929445859,3.37 31973752,-1.0883914337|C,-2.9418324421,2.7856933863,-2.0496526503|C,-2 .9437481687,1.2280420035,-2.0477410839|C,-1.9324992642,0.6404066406,-1 .0853609299|H,-1.1345314676,0.7627846153,0.9024064373|H,-1.1318407335, 3.2534570821,0.8996667728|H,-1.7910559843,4.4519297724,-1.1426744675|H ,-3.9375239319,3.1483119517,-1.7593060416|H,-3.9402228917,0.8685921858 ,-1.7561421608|H,-1.7965136145,-0.4387477845,-1.1372702839|H,-2.777419 2788,0.8336670393,-3.0592295392|H,-2.7741834326,3.1771823432,-3.062047 1636|C,1.7548153437,2.0021448772,-1.2867981525|C,-0.1108691254,2.69501 22861,-2.3244515751|C,-0.1125676379,1.3116143837,-2.3229797342|H,2.057 8608211,2.002889123,-0.2360600655|H,-0.441340887,3.3491242153,-3.11966 12006|H,-0.4446086207,0.6566571701,-3.1168409651|H,2.6407323419,2.0003 589813,-1.9464486684|O,0.9539905027,0.8588216986,-1.5499911085|O,0.956 7621973,3.1468722726,-1.552385494||Version=EM64W-G09RevD.01|State=1-A| HF=-500.4905865|RMSD=1.883e-009|RMSF=4.752e-006|ZeroPoint=0.1934444|Th ermal=0.2029319|Dipole=-0.0641835,-0.0003856,-0.424743|DipoleDeriv=-0. 1487358,-0.2063222,0.1199227,0.0340647,-0.0097899,-0.0167732,0.1846632 ,-0.0262402,-0.0457194,-0.1483078,0.2068758,0.1194814,-0.0333922,-0.00 99857,0.0164495,0.1846954,0.0257402,-0.0457163,0.1644377,-0.1540701,0. 0424338,-0.0080516,0.1162473,-0.0166151,-0.0369028,0.0087742,0.0083107 ,0.099249,-0.0063104,-0.0601218,-0.0075567,-0.0027786,-0.0125369,0.021 5856,-0.101676,0.1863961,0.0992543,0.0059458,-0.060059,0.00739,-0.0025 47,0.0131194,0.0218325,0.1020755,0.186157,0.1648969,0.1540698,0.042101 6,0.0079121,0.1159013,0.016246,-0.0370298,-0.0089635,0.0083135,0.05864 89,0.0516493,-0.1218771,0.0196972,0.0108913,0.0631222,-0.056406,0.0591 715,-0.0455671,0.0585044,-0.0520138,-0.1218959,-0.0199235,0.0107735,-0 .0629867,-0.0564845,-0.059184,-0.0453077,0.0273588,0.0105967,-0.027262 3,-0.01571,-0.1377657,-0.0014263,-0.033995,-0.0165952,0.0403644,-0.200 6057,0.1150291,0.0059705,0.0148379,0.0248709,-0.0149266,0.0057311,0.00 51164,0.0199984,-0.2008969,-0.1144739,0.0063237,-0.0142484,0.025211,0. 0149253,0.0058492,-0.0051089,0.0199346,0.0273724,-0.0110236,-0.0272469 ,0.0152696,-0.1377249,0.0018746,-0.0339959,0.017067,0.0403354,0.031312 4,0.0376026,0.0628718,0.0056885,-0.0198665,-0.0604124,-0.0410488,-0.10 73086,-0.1491704,0.0312049,-0.0376201,0.063194,-0.0059585,-0.0193697,0 .0599358,-0.0407325,0.1070959,-0.1495745,1.3281174,-0.0008549,-0.00071 06,-0.0006692,0.6170721,-0.0001011,0.222311,-0.0003934,0.4937336,0.725 7885,0.2546471,0.0120266,0.5367893,0.1333914,-0.0475744,0.4117413,0.09 67848,0.0754113,0.7238004,-0.2560665,0.0126904,-0.537391,0.1351334,0.0 474473,0.4125626,-0.097882,0.0755711,-0.0557929,0.0000995,-0.0049401,- 0.0000159,0.0306127,-0.0001694,-0.1144574,-0.0000374,-0.1330045,0.0033 418,-0.038321,-0.0189605,0.0002435,0.0618846,0.0383988,-0.0293181,0.09 57504,-0.0344326,0.0034546,0.0384432,-0.0191269,-0.0001404,0.0615072,- 0.0385673,-0.0295769,-0.0958896,-0.0341406,-0.3078125,0.0004763,0.0802 905,0.0006267,0.0166305,-0.0002172,0.1994914,-0.0003578,-0.0940591,-1. 2421969,0.0285266,-0.052673,0.0319049,-0.5101712,-0.0643074,-0.5801136 ,0.1061828,-0.1889771,-1.2423942,-0.0268854,-0.0524329,-0.0313669,-0.5 101283,0.0650953,-0.5804021,-0.1041221,-0.1888567|Polar=113.2200612,-0 .0240857,96.1862434,-2.3582394,0.0014148,95.3554229|PG=C01 [X(C9H12O2) ]|NImag=1||0.23603122,-0.04313763,0.65094003,0.21459705,-0.00527189,0. 64202039,-0.07147655,-0.02202590,-0.03189700,0.23620229,0.02144935,-0. 30418010,0.02876106,0.04451946,0.65077797,-0.03200797,-0.02825853,-0.1 0772721,0.21449505,0.00478046,0.64201561,0.00227386,-0.01168683,-0.003 10956,-0.08544368,0.04148209,-0.10366908,0.25277469,0.00803924,-0.0350 9186,0.02564298,0.02717101,-0.17294076,0.13310919,0.05490863,0.6665822 7,0.01289675,0.06928481,0.02364071,-0.08298369,0.07614139,-0.28579514, 0.21601103,-0.13502944,0.48375530,-0.00020941,0.00117647,0.00371581,-0 .00349772,-0.00469116,-0.00414586,-0.11806900,-0.03437197,-0.06876454, 0.52277161,0.00056383,-0.00459731,-0.00484168,0.00954321,0.01842337,0. 00187944,-0.03149944,-0.10802479,-0.01803672,-0.02529977,0.45860731,0. 00256185,-0.00700035,-0.00384887,-0.02255944,-0.00357842,-0.02578671,- 0.05889744,-0.02623927,-0.12009892,-0.02991718,-0.03390556,0.55366643, -0.00351685,0.00473045,-0.00416428,-0.00021251,-0.00117588,0.00372847, 0.00271124,-0.02184977,-0.00091520,-0.07263075,-0.00439168,-0.00172785 ,0.52286027,-0.00954440,0.01843874,-0.00196661,-0.00056929,-0.00456709 ,0.00483470,-0.01100745,-0.01670957,-0.01065532,0.00416447,-0.16117803 ,0.00294866,0.02507577,0.45864170,-0.02253593,0.00352775,-0.02579040,0 .00257869,0.00699817,-0.00387689,0.00360223,-0.02049224,0.00711077,-0. 00174992,-0.00274292,-0.08130176,-0.02988988,0.03420844,0.55355399,-0. 08560540,-0.04191060,-0.10387996,0.00228104,0.01159454,-0.00319137,-0. 00914239,0.00188453,0.01427938,0.00279005,0.01097560,0.00362591,-0.117 94259,0.03139093,-0.05890949,0.25257895,-0.02755317,-0.17324721,-0.133 12252,-0.00809511,-0.03530958,-0.02550581,-0.00184320,-0.00522239,-0.0 0710874,0.02181168,-0.01671404,0.02052789,0.03424501,-0.10807115,0.026 33997,-0.05351119,0.66742224,-0.08309329,-0.07619546,-0.28531480,0.012 76218,-0.06918792,0.02385510,0.01430163,0.00699014,-0.04424093,-0.0009 4293,0.01070992,0.00703461,-0.06880430,0.01815437,-0.12017336,0.216443 85,0.13414909,0.48309493,-0.08976607,0.06800725,-0.10113168,0.00138273 ,-0.00456848,0.00003543,0.00562269,0.00049287,-0.00263177,-0.00082770, -0.00072163,0.00035825,0.00477029,0.00100903,-0.00483865,0.00057259,0. 00399155,-0.00778069,0.08601860,0.06339001,-0.12669283,0.10201566,0.01 429179,-0.01136203,0.02621792,-0.00067673,-0.00563142,-0.00224358,-0.0 0021618,-0.00027091,-0.00036053,0.00082683,-0.00089477,-0.00327761,-0. 00946803,0.01076400,-0.01276201,-0.06714425,0.13218941,-0.09771822,0.1 0024434,-0.21241774,0.00105215,-0.00018365,0.00353455,-0.00294576,-0.0 0073884,0.00308628,0.00066279,-0.00036398,0.00004637,0.00005061,-0.003 76692,-0.00116572,-0.01501863,0.01492360,-0.01417726,0.11053156,-0.110 73125,0.22213391,0.00136134,0.00453902,-0.00003267,-0.09004854,-0.0683 0510,-0.10119765,0.00058409,-0.00398606,-0.00774195,0.00476830,-0.0010 3232,-0.00482903,-0.00082486,0.00072354,0.00035776,0.00562279,-0.00052 315,-0.00262590,-0.00221254,-0.00034801,0.00181049,0.08630498,-0.01431 647,-0.01139756,-0.02618543,-0.06368167,-0.12685318,-0.10198612,0.0094 5685,0.01074686,0.01272505,-0.00083959,-0.00087514,0.00328734,0.000218 71,-0.00027135,0.00036041,0.00064587,-0.00562559,0.00226843,0.00035960 ,0.00126502,0.00028184,0.06748454,0.13238576,0.00108422,0.00021515,0.0 0359247,-0.09779024,-0.10022268,-0.21197733,-0.01507131,-0.01494567,-0 .01417540,0.00006035,0.00376594,-0.00118039,0.00066291,0.00036322,0.00 004450,-0.00294513,0.00076441,0.00307961,0.00180898,-0.00028896,-0.000 18883,0.11061794,0.11068987,0.22165296,0.00662140,0.00190378,-0.001772 70,0.00292690,0.00571056,-0.00021956,-0.04283530,-0.03685055,-0.008462 09,-0.00078653,-0.02268578,0.00043771,-0.00315434,0.00207628,-0.003909 58,-0.00002653,0.00191868,-0.00102334,0.00032213,0.00003485,-0.0001488 4,-0.00356755,0.00073927,0.00193111,0.04122347,-0.00063019,0.00061726, 0.00325470,-0.00224427,-0.01150626,-0.00223214,-0.04078697,-0.32757161 ,0.01827561,0.00082047,-0.00828029,0.00180017,-0.00109109,0.00068265,- 0.00114412,-0.00021525,0.00045151,-0.00011596,-0.00014647,-0.00064311, -0.00010264,0.00114274,0.00085587,-0.00014842,0.04337231,0.34629791,-0 .00475439,0.00072858,-0.00438554,0.00292913,0.03095437,0.00321412,-0.0 0860277,0.01146151,-0.05130203,-0.00067838,-0.01931528,0.00257610,-0.0 0282055,-0.00162036,-0.00139590,-0.00069565,-0.00072907,-0.00073623,-0 .00011864,0.00175506,0.00017571,0.00246713,-0.00072855,0.00011958,0.01 059898,-0.01852547,0.05140204,0.00033491,0.00227023,0.00104034,0.00087 801,-0.00360930,0.00233463,-0.02253543,0.00505356,-0.00125723,-0.25445 383,0.07703117,0.06686359,0.00161408,-0.00193499,0.00007037,0.00058063 ,-0.00048586,-0.00132536,-0.00012968,0.00000441,0.00004268,0.00059160, -0.00012395,-0.00032550,0.00034984,-0.00047939,-0.00015536,0.27791262, -0.00031600,0.00097628,0.00100174,-0.00053129,-0.00148024,0.00096111,- 0.01119760,0.00529681,0.00170454,0.07223989,-0.07025906,-0.02121501,0. 02673637,-0.01576130,-0.00802838,-0.00113863,-0.00324635,-0.00273537,0 .00001164,0.00005775,0.00010481,0.00049943,-0.00008465,-0.00011928,0.0 0062739,0.00011193,0.00025975,-0.07697092,0.08354407,0.00014985,0.0005 3771,0.00099946,-0.00075626,-0.00229504,0.00115372,-0.02251001,0.00715 629,0.00187088,0.06346021,-0.02158618,-0.06796310,-0.00045548,0.001847 85,-0.00010943,-0.00007952,0.00042436,-0.00115321,-0.00009494,0.000020 37,0.00004434,0.00096900,-0.00018771,-0.00033529,0.00066135,-0.0000289 4,0.00056999,-0.06878139,0.02463656,0.07186610,0.00088920,0.00360946,0 .00232469,0.00033057,-0.00226722,0.00104341,0.00058367,0.00047297,-0.0 0132025,0.00155176,0.00189172,0.00008418,-0.25477156,-0.07640455,0.067 17332,-0.02252927,-0.00498887,-0.00124247,0.00059082,0.00012194,-0.000 32529,-0.00012983,-0.00000391,0.00004244,-0.00013897,0.00007464,0.0001 1175,0.00274215,0.00084589,-0.00040346,0.27823947,0.00052354,-0.001485 08,-0.00096083,0.00031816,0.00097669,-0.00100445,0.00112801,-0.0032402 2,0.00274186,-0.02677550,-0.01568530,0.00808268,-0.07162063,-0.0697887 6,0.02107816,0.01120956,0.00526010,-0.00171310,-0.00049874,-0.00008325 ,0.00011939,-0.00001142,0.00005748,-0.00010491,-0.00150344,-0.00017481 ,-0.00044463,-0.00085005,0.00125288,-0.00011949,0.07631173,0.08304573, -0.00075404,0.00230044,0.00115054,0.00014776,-0.00053606,0.00100209,-0 .00008254,-0.00041846,-0.00115762,-0.00039474,-0.00180607,-0.00012421, 0.06375726,0.02145840,-0.06811668,-0.02254518,-0.00710614,0.00189985,0 .00097022,0.00018509,-0.00033544,-0.00009474,-0.00002024,0.00004452,-0 .00011598,-0.00001402,0.00012885,-0.00040103,0.00012297,0.00187940,-0. 06910317,-0.02452548,0.07203774,0.00291924,-0.00574335,-0.00020013,0.0 0661797,-0.00192192,-0.00177599,-0.00003056,-0.00191963,-0.00101988,-0 .00315882,-0.00207540,-0.00389933,-0.00073466,0.02267108,0.00038315,-0 .04266656,0.03619777,-0.00858629,-0.00357134,-0.00072513,0.00193317,0. 00032235,-0.00003763,-0.00014848,-0.00030145,0.00020474,0.00032077,-0. 00013534,0.00150410,-0.00011996,0.00034863,-0.00062673,0.00066253,0.04 103532,0.00221846,-0.01156095,0.00226575,0.00060641,0.00061087,-0.0032 6200,0.00021470,0.00045719,0.00011539,0.00109440,0.00069130,0.00114706 ,-0.00083956,-0.00828943,-0.00177609,0.04013326,-0.32780845,-0.0176508 6,-0.00112748,0.00086184,0.00014259,0.00014409,-0.00064704,0.00010481, -0.00020338,0.00000572,0.00012501,-0.00007467,-0.00017731,0.00001498,0 .00047832,0.00011106,0.00002848,-0.04266800,0.34657045,0.00285535,-0.0 3092851,0.00327725,-0.00475783,-0.00072875,-0.00437687,-0.00069437,0.0 0072825,-0.00073752,-0.00282037,0.00162191,-0.00140044,-0.00063254,0.0 1933765,0.00253507,-0.00871801,-0.01083538,-0.05123348,0.00247143,0.00 072166,0.00011751,-0.00012272,-0.00175295,0.00017929,0.00032097,-0.000 12564,0.00004608,0.00011306,0.00044568,0.00012793,-0.00015712,-0.00025 796,0.00056987,0.01073379,0.01785377,0.05132031,-0.00141854,0.00304283 ,-0.00283227,0.00015298,0.00023148,0.00019074,-0.00020366,-0.00075132, 0.00002860,-0.00086102,-0.00044360,-0.00182574,-0.05567878,0.01444299, 0.04096006,0.00119233,-0.01019538,-0.02369885,-0.00075637,-0.00065005, -0.00091631,0.00001436,-0.00003998,0.00004046,-0.00015017,-0.00010501, -0.00002122,0.00026557,0.00061968,-0.00033196,-0.00532676,0.01066677,0 .03000548,0.00048483,-0.00000211,0.00103421,0.06168805,0.00234210,0.00 076255,0.00183307,-0.00007900,-0.00101512,0.00065204,0.00178791,-0.003 24693,0.00051210,0.00512207,-0.01174073,-0.02668108,0.01488239,-0.0812 4613,-0.08125529,-0.00425827,0.00628257,0.01046581,0.00048297,0.000298 75,0.00030616,-0.00011517,0.00012107,-0.00001405,-0.00061792,-0.000569 10,-0.00088944,-0.00018254,-0.00399609,-0.00059458,-0.00123829,0.00373 423,0.00925118,-0.00055437,0.00040356,-0.00034903,-0.01703252,0.088599 58,-0.00182673,0.00372656,-0.00233999,0.00028236,0.00109391,0.00049264 ,-0.00066383,-0.00008851,0.00066496,0.00041450,0.00240435,0.00280762,0 .03906011,-0.08257945,-0.26238663,0.00149429,-0.00792075,-0.01966325,- 0.00119014,-0.00080039,-0.00049684,0.00011273,-0.00012122,-0.00005694, 0.00028542,-0.00003215,-0.00021744,-0.00069134,0.00003435,0.00046936,0 .00320932,-0.00312491,-0.00987554,-0.00032695,0.00041568,0.00060941,-0 .04090092,0.08676021,0.28680560,0.00015274,-0.00023400,0.00018936,-0.0 0143021,-0.00304209,-0.00282949,0.00123348,0.01014590,-0.02374206,-0.0 5577514,-0.01443010,0.04126541,-0.00087352,0.00041026,-0.00176195,-0.0 0020521,0.00074339,0.00002578,0.00001473,0.00004029,0.00004042,-0.0007 5624,0.00065010,-0.00091806,0.00048562,0.00000415,0.00103470,-0.005362 17,-0.01057117,0.03001050,0.00026553,-0.00063172,-0.00032905,-0.000148 50,0.00010388,-0.00001913,0.00138865,-0.00029031,-0.00026955,0.0618051 2,0.00007745,-0.00101931,-0.00064880,-0.00234044,0.00076277,-0.0018337 9,0.00427951,0.00624276,-0.01046660,-0.01487558,-0.08077514,0.08069770 ,-0.00516287,-0.01166945,0.02671748,-0.00179554,-0.00324081,-0.0005013 5,0.00011564,0.00012101,0.00001351,-0.00048343,0.00029947,-0.00030558, 0.00055309,0.00040163,0.00034773,0.00127198,0.00374214,-0.00935790,0.0 0017136,-0.00399795,0.00060688,0.00061680,-0.00056840,0.00088939,0.000 28924,0.00146258,0.00020813,0.01702995,0.08809025,0.00028002,-0.001090 20,0.00049750,-0.00182782,-0.00373167,-0.00232821,0.00150540,0.0078569 8,-0.01966566,0.03937174,0.08203007,-0.26274887,0.00042025,-0.00236933 ,0.00274675,-0.00066017,0.00010041,0.00066524,0.00011259,0.00012056,-0 .00005720,-0.00118784,0.00080134,-0.00049791,-0.00032965,-0.00041448,0 .00060951,0.00321633,0.00308013,-0.00984971,-0.00069198,-0.00002260,0. 00046918,0.00028397,0.00003263,-0.00021983,-0.00027093,-0.00020544,0.0 0234607,-0.04123236,-0.08616304,0.28719084,0.00014465,-0.00219157,-0.0 0119882,0.00015005,0.00218874,-0.00121199,-0.00250286,0.00033046,0.001 32379,-0.00040063,0.00014219,-0.00063978,-0.00040023,-0.00014171,-0.00 064078,-0.00249715,-0.00032297,0.00132491,-0.00008034,0.00009873,0.000 04923,-0.00007994,-0.00009905,0.00004852,0.00028449,0.00000005,-0.0000 5635,0.00034936,-0.00001367,0.00016186,0.00035072,0.00001238,0.0001626 0,0.00028346,-0.00000177,-0.00005613,-0.00025730,0.00005722,0.00031516 ,-0.00025792,-0.00005622,0.00031518,0.59729680,-0.00017536,0.00001042, 0.00363511,0.00017687,-0.00000374,-0.00363188,-0.00316501,-0.00044932, 0.00027939,-0.00033116,0.00044610,0.00072982,0.00033351,0.00044381,-0. 00073112,0.00317344,-0.00045661,-0.00028205,-0.00027366,-0.00021615,0. 00035006,0.00027364,-0.00021819,-0.00035020,0.00042824,-0.00035948,-0. 00011724,-0.00053507,-0.00030175,-0.00037971,0.00053456,-0.00030238,0. 00038051,-0.00043048,-0.00035870,0.00011855,0.00002736,-0.00013869,0.0 0009347,-0.00002714,-0.00013887,-0.00009359,-0.00023446,0.36741168,0.0 0050189,0.00017364,-0.00002208,0.00050085,-0.00017507,-0.00001360,0.00 107353,0.00025648,-0.00004648,0.00014109,-0.00007384,-0.00060540,0.000 14066,0.00007117,-0.00060409,0.00106666,-0.00025849,-0.00004490,0.0001 3977,0.00040062,-0.00029547,0.00013818,-0.00040102,-0.00029364,-0.0001 4605,0.00006272,0.00009892,0.00037084,0.00013110,0.00025216,0.00036953 ,-0.00013083,0.00025147,-0.00014558,-0.00006161,0.00009902,0.00009908, 0.00012757,0.00027870,0.00009881,-0.00012681,0.00027951,0.03271930,0.0 0027788,0.66365707,0.00409995,0.02839148,0.00934307,0.00086964,-0.0308 3850,0.03083434,0.02837433,-0.00628440,-0.04692414,-0.01768750,0.00209 223,0.00318205,-0.00289299,0.00013076,0.00141377,0.00852353,-0.0045383 8,-0.02192815,-0.00089266,0.00059304,0.00050837,-0.00166132,-0.0005484 0,-0.00013726,-0.00127785,-0.00065199,0.00071210,-0.00106747,-0.001160 79,-0.00033394,-0.00043952,0.00058001,-0.00026586,-0.00120966,0.000371 42,0.00064254,-0.00009366,0.00010157,0.00062470,-0.00014876,0.00005323 ,0.00209574,-0.03595558,0.04500018,-0.02943842,0.30203271,-0.00918598, -0.04492254,-0.02465511,-0.00523997,0.04107673,-0.03311937,-0.03731859 ,-0.00972928,0.05573439,0.00554529,0.00066888,-0.00333711,0.00586225,0 .00049763,-0.00328962,-0.03062487,-0.00429721,0.05315333,0.00235776,-0 .00015151,-0.00175722,0.00262117,0.00022700,-0.00164265,0.00802014,-0. 00176725,-0.00443207,0.00142135,0.00078240,0.00097433,0.00243562,-0.00 095064,0.00081726,0.00211692,0.00017494,-0.00075772,-0.00040730,0.0000 7845,-0.00070541,-0.00011337,-0.00011916,0.00027440,0.01762881,0.00777 186,0.01402789,-0.00131793,0.69085967,0.00173100,-0.01832410,-0.016965 40,0.00283618,0.02923283,-0.02897199,-0.02552759,0.00475146,0.02445032 ,0.00219639,0.00074624,-0.00107550,0.00177873,0.00074569,-0.00136383,- 0.00938204,0.00093125,0.01564781,0.00088131,-0.00033445,-0.00052465,0. 00165283,-0.00031604,-0.00140767,0.00180646,-0.00016574,-0.00057704,-0 .00075773,-0.00032371,-0.00030320,0.00084243,-0.00043980,0.00012173,0. 00119903,0.00025062,-0.00040875,0.00037919,-0.00040006,-0.00009392,-0. 00287667,-0.00042367,-0.00024741,-0.02518673,0.03301117,-0.01943513,0. 24453553,-0.18496113,0.40693939,0.00095252,0.03100601,0.03084922,0.004 06087,-0.02849027,0.00946753,0.00861056,0.00445912,-0.02206740,-0.0029 0948,-0.00012078,0.00142198,-0.01770485,-0.00204269,0.00320045,0.02848 077,0.00609269,-0.04708657,-0.00166738,0.00055218,-0.00013425,-0.00089 922,-0.00059026,0.00051369,-0.00121527,-0.00036691,0.00064486,-0.00044 690,-0.00058194,-0.00026686,-0.00106808,0.00116391,-0.00033949,-0.0012 9760,0.00065177,0.00072284,-0.00014549,-0.00004847,0.00209389,-0.00009 346,-0.00009963,0.00062662,-0.03610603,-0.04495502,-0.02937502,-0.0580 8390,0.05215002,0.00296490,0.30204623,0.00533615,0.04100204,0.03289712 ,0.00908026,-0.04478118,0.02469310,0.03057096,-0.00449407,-0.05304602, -0.00585027,0.00051611,0.00328063,-0.00549790,0.00069014,0.00332635,0. 03717759,-0.00996297,-0.05556465,-0.00261454,0.00023572,0.00164026,-0. 00235294,-0.00014033,0.00175456,-0.00211027,0.00018139,0.00075428,-0.0 0243489,-0.00094431,-0.00081479,-0.00141865,0.00078180,-0.00097536,-0. 00802002,-0.00174231,0.00443575,0.00010682,-0.00012010,-0.00027892,0.0 0040805,0.00008011,0.00070360,-0.01757525,0.00781958,-0.01401365,-0.05 284178,-0.34537501,0.02265533,0.00276251,0.69160767,0.00276086,-0.0293 9219,-0.02898457,0.00174882,0.01838211,-0.01705707,-0.00945117,-0.0008 6515,0.01576359,0.00179008,-0.00075365,-0.00136822,0.00220694,-0.00075 439,-0.00107813,-0.02562703,-0.00461908,0.02458749,0.00165992,0.000308 61,-0.00141247,0.00088631,0.00033194,-0.00052868,0.00120276,-0.0002543 7,-0.00040954,0.00084896,0.00044025,0.00012285,-0.00075454,0.00032304, -0.00030230,0.00182638,0.00016504,-0.00058841,-0.00287343,0.00042922,- 0.00024771,0.00037985,0.00039922,-0.00009680,-0.02522787,-0.03300364,- 0.01933597,0.00302176,-0.02210570,-0.07978937,0.24498674,0.18376539,0. 40616136,0.00009141,0.00001854,0.00005390,0.00009159,-0.00001843,0.000 05472,0.00014623,0.00002479,-0.00019057,-0.00003830,-0.00000227,0.0000 0949,-0.00003831,0.00000231,0.00000945,0.00014610,-0.00002564,-0.00019 038,-0.00004821,-0.00012919,0.00013028,-0.00004785,0.00012949,0.000129 79,-0.00000247,-0.00001406,-0.00000314,-0.00004372,-0.00001395,0.00001 284,-0.00004370,0.00001414,0.00001286,-0.00000237,0.00001415,-0.000003 27,0.00003227,0.00001602,0.00003642,0.00003221,-0.00001598,0.00003635, -0.06817015,-0.00002840,-0.04791566,0.00024917,0.00304494,-0.00177869, 0.00025011,-0.00306293,-0.00177779,0.08021139,-0.00003994,0.00004456,- 0.00034496,0.00003995,0.00004526,0.00034488,0.00008972,-0.00003719,-0. 00012532,-0.00000729,-0.00004425,0.00003853,0.00000730,-0.00004435,-0. 00003823,-0.00009004,-0.00003649,0.00012564,0.00000141,-0.00000894,0.0 0003442,-0.00000136,-0.00000923,-0.00003462,-0.00002036,0.00003130,0.0 0002898,0.00000716,0.00002697,-0.00001775,-0.00000711,0.00002703,0.000 01761,0.00002040,0.00003116,-0.00002905,0.00000653,0.00002161,0.000052 75,-0.00000647,0.00002150,-0.00005294,-0.00003976,-0.04936669,-0.00021 554,-0.00345366,-0.00557353,0.00224679,0.00344575,-0.00558192,-0.00223 007,0.00004922,0.05902719,0.00007015,-0.00001726,0.00007872,0.00007015 ,0.00001715,0.00007781,0.00004507,-0.00008670,-0.00009096,0.00000106,0 .00000809,0.00007798,0.00000104,-0.00000782,0.00007812,0.00004551,0.00 008655,-0.00009153,-0.00002726,-0.00005156,0.00003886,-0.00002711,0.00 005174,0.00003881,-0.00001909,0.00000272,-0.00000048,-0.00005788,-0.00 001186,-0.00001435,-0.00005785,0.00001192,-0.00001441,-0.00001912,-0.0 0000273,-0.00000043,0.00002673,0.00000311,-0.00000964,0.00002674,-0.00 000325,-0.00000950,-0.05889663,-0.00020159,-0.30843042,0.00271672,0.00 146797,0.00050442,0.00270616,-0.00146177,0.00051203,0.07096284,0.00019 147,0.32185762,-0.00186105,-0.00579337,-0.00131810,-0.00091880,0.00405 625,-0.00387408,-0.00641119,-0.00156591,0.01181177,0.00073841,-0.00069 441,0.00276636,0.00076411,-0.00028339,-0.00036071,-0.00253892,0.000326 12,0.00625462,0.00025844,-0.00001189,-0.00021164,0.00020947,0.00017252 ,-0.00005697,0.00040193,0.00028653,-0.00014204,0.00054363,0.00035314,- 0.00055228,0.00011907,0.00012637,0.00008125,0.00017612,0.00003653,-0.0 0022357,-0.00019450,-0.00001791,-0.00002955,-0.00042497,0.00036114,-0. 00148443,-0.00084680,-0.00606924,-0.00492955,-0.05225686,0.03742055,-0 .07385136,0.00324446,0.00874558,-0.00114745,-0.00094261,0.00145407,-0. 00027933,0.07334869,0.00033789,0.00169447,-0.00003244,0.00061634,-0.00 154701,0.00145177,0.00310849,0.00172571,-0.00427348,-0.00023908,-0.000 08499,-0.00015832,-0.00030763,-0.00010587,0.00021286,0.00106846,-0.000 55679,-0.00166536,-0.00011053,-0.00000979,0.00007780,-0.00006260,-0.00 001399,-0.00001861,-0.00027763,0.00008440,-0.00004538,-0.00011796,-0.0 0006445,-0.00013646,-0.00010196,0.00005752,-0.00013030,-0.00026581,-0. 00005831,0.00015528,-0.00005829,-0.00009175,-0.00005155,-0.00040210,0. 00011203,0.00009020,-0.00187464,-0.00211623,-0.00200904,0.04944615,-0. 17034085,0.14411469,0.01007943,-0.00643430,0.02097332,-0.00037131,0.00 076184,-0.00004142,-0.05551145,0.16991241,0.00160690,0.00510071,0.0012 7593,0.00086473,-0.00459429,0.00417855,0.00694937,0.00116733,-0.012453 82,-0.00169606,0.00035977,0.00028900,-0.00052761,0.00041409,0.00030669 ,0.00178825,-0.00039190,-0.00521159,-0.00020040,-0.00002410,0.00018898 ,-0.00034446,-0.00006699,0.00014412,-0.00029730,-0.00059577,0.00001613 ,-0.00031657,-0.00026892,0.00038885,-0.00016787,-0.00002225,0.00003562 ,-0.00006528,-0.00001518,0.00011713,0.00002343,0.00000829,0.00023129,0 .00057410,-0.00005888,0.00092147,0.00162754,-0.00113191,-0.00234504,-0 .09032512,0.15378853,-0.19506054,0.00292455,-0.01003883,0.00785728,-0. 00068639,0.00084551,-0.00007289,0.08534422,-0.14738565,0.20609500,-0.0 0092991,-0.00406720,-0.00386881,-0.00184909,0.00579905,-0.00133109,-0. 00254159,-0.00030814,0.00625895,0.00076523,0.00028092,-0.00036185,0.00 074212,0.00069908,0.00276277,-0.00641327,0.00161067,0.01182206,0.00020 950,-0.00017311,-0.00005662,0.00025870,0.00001084,-0.00021185,0.000176 57,-0.00003755,-0.00022381,0.00011898,-0.00012619,0.00008183,0.0005429 7,-0.00035598,-0.00055125,0.00040214,-0.00028743,-0.00014156,-0.000424 90,-0.00036377,-0.00148270,-0.00019441,0.00001831,-0.00002939,-0.00082 765,0.00605634,-0.00493766,0.00319725,-0.00877390,-0.00117981,-0.05246 577,-0.03785256,-0.07411733,-0.00094528,-0.00145063,-0.00027622,-0.001 29428,0.00027868,0.00099109,0.07361434,-0.00061593,-0.00152900,-0.0014 3015,-0.00032630,0.00167030,0.00003474,-0.00105966,-0.00054921,0.00163 985,0.00030447,-0.00010864,-0.00021107,0.00023351,-0.00008723,0.000152 76,-0.00307395,0.00173554,0.00421590,0.00006134,-0.00001354,0.00001904 ,0.00010944,-0.00001019,-0.00007686,0.00026511,-0.00005916,-0.00015434 ,0.00010138,0.00005787,0.00013011,0.00011593,-0.00006313,0.00013849,0. 00027622,0.00008601,0.00004560,0.00040419,0.00011205,-0.00008527,0.000 05861,-0.00009202,0.00005247,0.00187464,-0.00212852,0.00202032,-0.0100 9634,-0.00641339,-0.02094200,-0.04991597,-0.17074424,-0.14398367,0.000 37400,0.00076273,0.00004037,-0.00027372,-0.00014693,0.00082515,0.05591 909,0.17025229,0.00087671,0.00460469,0.00417129,0.00159623,-0.00510431 ,0.00128705,0.00179154,0.00037758,-0.00521465,-0.00052971,-0.00041232, 0.00030774,-0.00169632,-0.00035502,0.00028995,0.00695231,-0.00121493,- 0.01246232,-0.00034453,0.00006806,0.00014399,-0.00020048,0.00002497,0. 00018905,-0.00006573,0.00001572,0.00011739,-0.00016808,0.00002260,0.00 003533,-0.00031590,0.00027060,0.00038773,-0.00029694,0.00059606,0.0000 1487,0.00057422,0.00005963,0.00092042,0.00002311,-0.00000780,0.0002314 6,0.00162678,0.00112727,-0.00235170,0.00297098,0.01006286,0.00788035,- 0.09059029,-0.15361992,-0.19444435,-0.00068926,-0.00084562,-0.00007129 ,0.00098958,-0.00082867,-0.00074978,0.08557958,0.14725154,0.20548695,0 .00022388,0.00022806,0.00017849,0.00022311,-0.00022787,0.00018089,0.00 019752,-0.00032377,-0.00091293,-0.00020020,0.00006194,0.00028275,-0.00 020077,-0.00006113,0.00028356,0.00019595,0.00032174,-0.00091424,-0.000 01851,-0.00003584,0.00003221,-0.00001852,0.00003601,0.00003214,0.00002 586,0.00001345,-0.00000945,-0.00022566,-0.00007611,-0.00007296,-0.0002 2588,0.00007670,-0.00007335,0.00002620,-0.00001335,-0.00000957,0.00001 788,-0.00000985,-0.00004227,0.00001795,0.00000972,-0.00004224,-0.18942 841,0.00029157,0.10760721,0.00115059,0.00090771,0.00131634,0.00115970, -0.00091386,0.00133596,0.00880975,-0.00000655,-0.00354808,-0.00036530, 0.00009866,0.00008632,-0.00036759,-0.00009800,0.00008792,0.21831867,0. 00012588,0.00010960,-0.00081855,-0.00012620,0.00011361,0.00081673,0.00 092340,0.00011640,0.00008127,0.00017324,-0.00012146,-0.00019778,-0.000 17293,-0.00012037,0.00019733,-0.00092527,0.00011730,-0.00007768,0.0000 4200,0.00002459,-0.00000663,-0.00004192,0.00002473,0.00000653,-0.00011 135,0.00005249,0.00004660,0.00015177,0.00007992,0.00009282,-0.00015099 ,0.00007983,-0.00009274,0.00011163,0.00005234,-0.00004679,-0.00002175, 0.00002392,-0.00001838,0.00002180,0.00002389,0.00001858,0.00029793,-0. 04502691,-0.00025536,-0.00485509,-0.00239892,-0.00711767,0.00485145,-0 .00239465,0.00711899,0.00002269,0.00647674,-0.00002176,0.00086728,-0.0 0018668,-0.00060202,-0.00086697,-0.00018332,0.00060291,-0.00031921,0.0 6205453,0.00008008,-0.00055819,-0.00044931,0.00008152,0.00055685,-0.00 045225,-0.00054687,0.00015630,0.00062018,0.00004574,-0.00002007,-0.000 09394,0.00004615,0.00002001,-0.00009435,-0.00054535,-0.00015397,0.0006 2078,-0.00002499,-0.00005975,0.00002026,-0.00002474,0.00005978,0.00002 008,0.00004755,-0.00003971,-0.00000875,0.00004956,0.00001617,0.0000276 3,0.00004983,-0.00001639,0.00002783,0.00004742,0.00003948,-0.00000877, -0.00002113,0.00000674,0.00004333,-0.00002124,-0.00000663,0.00004332,0 .11292363,-0.00026174,-0.16206311,0.00230303,0.00092041,-0.00028345,0. 00229052,-0.00092139,-0.00029691,0.02440188,-0.00005613,-0.01842759,-0 .00004481,0.00007991,0.00030647,-0.00004315,-0.00007879,0.00030536,-0. 12251447,0.00024647,0.15303294,-0.00240802,-0.00708096,-0.00802202,0.0 0109920,0.00506268,0.00111959,-0.00007161,-0.00067808,0.00288763,0.000 53672,-0.00080775,-0.00024559,-0.00242152,-0.00161217,0.00204816,-0.01 333448,0.00413784,0.00343521,0.00020699,0.00007668,0.00043917,0.000002 85,0.00045288,0.00019125,-0.00003745,0.00032908,-0.00000783,-0.0000247 0,0.00020162,0.00028281,-0.00185512,0.00094326,-0.00103245,0.00067921, -0.00052128,-0.00053099,0.00009697,0.00020885,-0.00042119,0.00017812,0 .00019189,-0.00008434,-0.13063666,-0.05259890,-0.01398435,-0.03169271, 0.02208709,-0.03139071,-0.14290048,0.07054030,-0.09230347,-0.00990180, -0.02043803,-0.00671664,0.00468796,0.00065821,-0.00101479,-0.01646152, 0.00604268,-0.00716420,-0.01972445,-0.03571519,-0.00925062,0.34124920, -0.00091019,-0.00239107,-0.00251655,-0.00201920,0.00350493,-0.00148449 ,-0.00204820,0.00011409,0.00460095,0.00054175,-0.00021653,-0.00038815, -0.00049738,-0.00037261,-0.00073378,-0.00429888,0.00166156,0.00283568, 0.00046409,0.00011553,-0.00066544,0.00019050,0.00004341,-0.00005854,0. 00014565,0.00031024,-0.00006796,0.00038591,0.00019161,0.00014251,-0.00 009630,0.00019408,0.00046091,0.00141407,0.00084275,-0.00060888,-0.0001 7747,0.00025379,0.00090118,-0.00004712,0.00000927,-0.00011601,-0.03532 146,-0.14106012,0.00267074,0.02258698,-0.04235231,0.01395349,0.0326868 6,-0.10786865,0.01913607,-0.00706376,-0.00328852,-0.00500906,-0.000097 28,-0.00396012,-0.00266219,-0.01608532,0.01140564,-0.00537163,-0.01776 445,-0.00938686,0.00148657,0.01835670,0.35291017,0.00222449,0.00523781 ,0.00094643,-0.00158501,-0.00134371,0.00659987,0.00367598,-0.00141536, -0.00329965,-0.00050733,0.00037676,0.00015970,0.00028816,0.00004580,0. 00063133,0.00282606,-0.00068037,-0.00268843,-0.00023236,-0.00069490,0. 00125239,-0.00035318,0.00018563,0.00028796,-0.00022450,-0.00004729,-0. 00004367,-0.00035760,-0.00013260,0.00007704,-0.00035477,0.00012680,-0. 00015748,-0.00056210,-0.00057582,0.00000466,0.00027952,0.00001159,-0.0 0029471,0.00005123,0.00003760,0.00001355,-0.01971054,-0.00257631,-0.07 451457,-0.03773926,0.02945503,-0.01137629,-0.07779238,0.04012554,-0.09 778137,-0.02133398,-0.02741937,0.00201920,-0.00029810,0.00047757,0.001 49577,-0.01838425,0.01086049,-0.00796521,0.00838380,0.00572947,0.01354 809,0.15341299,-0.04220575,0.16482735,0.00109549,-0.00505215,0.0011360 8,-0.00238986,0.00706204,-0.00803068,-0.01332508,-0.00409348,0.0034358 0,-0.00241605,0.00162211,0.00204370,0.00053701,0.00080527,-0.00024685, -0.00006294,0.00068577,0.00287251,0.00000130,-0.00045233,0.00019244,0. 00020557,-0.00007576,0.00044099,0.00067568,0.00052101,-0.00052984,-0.0 0185648,-0.00094087,-0.00103124,-0.00002589,-0.00020033,0.00028292,-0. 00003861,-0.00032835,-0.00000698,0.00017729,-0.00019271,-0.00008375,0. 00009638,-0.00020961,-0.00042306,-0.13041187,0.05252817,-0.01409511,-0 .14313672,-0.07063771,-0.09218901,-0.03180133,-0.02218235,-0.03137527, -0.00983545,0.02043968,-0.00674698,-0.01643702,-0.00599133,-0.00713865 ,0.00468744,-0.00068075,-0.00100753,-0.01959176,0.03571781,-0.00932952 ,0.02273332,0.00965451,0.00829312,0.34111960,0.00202138,0.00351888,0.0 0148832,0.00091518,-0.00241619,0.00254251,0.00433942,0.00165653,-0.002 85136,0.00050337,-0.00037648,0.00073218,-0.00054478,-0.00021720,0.0003 8974,0.00205675,0.00010083,-0.00461653,-0.00019137,0.00004462,0.000058 72,-0.00046462,0.00011979,0.00066656,-0.00141468,0.00084675,0.00060791 ,0.00010068,0.00019487,-0.00045935,-0.00038628,0.00019309,-0.00014336, -0.00014527,0.00031173,0.00006718,0.00004688,0.00000993,0.00011630,0.0 0017921,0.00025172,-0.00090207,0.03524137,-0.14126112,-0.00249888,-0.0 3275979,-0.10774595,-0.01889119,-0.02268977,-0.04233052,-0.01381128,0. 00703563,-0.00328679,0.00503572,0.01611250,0.01136970,0.00534951,0.000 07579,-0.00395392,0.00267574,0.01780444,-0.00953071,-0.00141592,-0.009 83741,-0.06066026,-0.01557861,-0.01799864,0.35316071,-0.00158659,0.001 35449,0.00659522,0.00221148,-0.00523672,0.00095216,0.00281654,0.000665 15,-0.00268418,0.00028728,-0.00004423,0.00063078,-0.00050726,-0.000374 83,0.00015999,0.00367532,0.00139963,-0.00329414,-0.00035343,-0.0001845 1,0.00028848,-0.00022990,0.00069793,0.00124913,-0.00055791,0.00057521, 0.00000221,-0.00035529,-0.00012663,-0.00015674,-0.00035624,0.00013317, 0.00007726,-0.00022421,0.00004696,-0.00004390,0.00005104,-0.00003775,0 .00001320,0.00027957,-0.00001351,-0.00029330,-0.01977290,0.00275775,-0 .07451526,-0.07781255,-0.03991327,-0.09765988,-0.03776167,-0.02929660, -0.01128275,-0.02128171,0.02748302,0.00194993,-0.01844385,-0.01085674, -0.00795461,-0.00029896,-0.00046468,0.00149037,0.00833196,-0.00570235, 0.01356215,0.00835237,0.01570033,0.00625804,0.15353690,0.04143817,0.16 465584||0.00000110,-0.00000024,0.00000071,0.00000117,0.00000006,0.0000 0072,0.00000003,0.00000308,0.00000149,-0.00000037,-0.00000384,-0.00000 002,-0.00000043,0.00000329,-0.00000027,0.00000024,-0.00000273,0.000001 13,0.00000157,0.00000021,-0.00000031,0.00000143,-0.00000009,-0.0000002 3,0.00000001,0.00000013,0.00000068,-0.00000079,-0.00000098,0.00000192, -0.00000085,0.00000147,0.00000293,0.00000112,-0.00000001,0.00000023,-0 .00000128,0.00000069,0.00000026,-0.00000029,-0.00000090,0.00000024,-0. 00001877,-0.00000282,-0.00002010,-0.00000015,-0.00001160,-0.00000115,0 .00000177,-0.00000144,-0.00000194,-0.00000101,0.00000080,-0.00000290,- 0.00000037,0.00000044,0.00000005,-0.00000072,0.00000064,-0.00000031,0. 00000115,-0.00000311,0.00000053,0.00000420,0.00001549,0.00000430,0.000 01124,0.00000147,0.00001206|||@ HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 12 minutes 40.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 31 15:31:30 2017.